For BMRB entry 17739: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.493 -0.237 RESID 222 (L): C 176.864 176.864 176.002 0.862 RESID 222 (L): CA 55.050 55.050 54.991 0.059 RESID 222 (L): CB 42.680 42.680 40.372 2.308 RESID 223 (D): N 121.722 121.722 121.740 -0.018 RESID 223 (D): HA 4.513 4.513 4.818 -0.305 RESID 223 (D): C 176.282 176.282 176.702 -0.420 RESID 223 (D): CA 54.020 54.020 53.972 0.048 RESID 223 (D): CB 40.810 40.810 41.494 -0.684 RESID 223 (D): H 8.410 8.410 8.294 0.116 RESID 224 (L): N 122.932 122.932 121.722 1.210 RESID 224 (L): HA 4.129 4.129 4.079 0.050 RESID 224 (L): C 176.942 176.942 177.996 -1.054 RESID 224 (L): CA 56.060 56.060 57.325 -1.265 RESID 224 (L): CB 42.040 42.040 41.831 0.209 RESID 224 (L): H 8.234 8.234 8.016 0.218 RESID 225 (E): N 120.486 120.486 119.749 0.737 RESID 225 (E): HA 4.112 4.112 4.056 0.056 RESID 225 (E): C 177.905 177.905 179.227 -1.322 RESID 225 (E): CA 57.800 57.800 59.711 -1.911 RESID 225 (E): CB 29.460 29.460 28.805 0.655 RESID 225 (E): H 8.335 8.335 8.802 -0.467 RESID 226 (S): N 115.684 115.684 116.008 -0.324 RESID 226 (S): HA 4.163 4.163 4.227 -0.064 RESID 226 (S): C 175.778 175.778 176.444 -0.666 RESID 226 (S): CA 60.230 60.230 61.023 -0.793 RESID 226 (S): CB 62.810 62.810 62.876 -0.066 RESID 226 (S): H 8.130 8.130 7.816 0.314 RESID 227 (A): N 125.102 125.102 124.023 1.079 RESID 227 (A): HA 4.163 4.163 4.048 0.115 RESID 227 (A): C 178.823 178.823 179.157 -0.334 RESID 227 (A): CA 53.480 53.480 54.791 -1.311 RESID 227 (A): CB 18.770 18.770 18.706 0.064 RESID 227 (A): H 8.022 8.022 7.370 0.652 RESID 228 (R): N 119.632 119.632 118.328 1.304 RESID 228 (R): HA 4.095 4.095 4.170 -0.075 RESID 228 (R): C 177.692 177.692 178.610 -0.918 RESID 228 (R): CA 57.810 57.810 58.667 -0.857 RESID 228 (R): CB 30.250 30.250 30.171 0.079 RESID 228 (R): H 7.973 7.973 8.007 -0.034 RESID 229 (L): N 121.571 121.571 118.422 3.149 RESID 229 (L): HA 4.139 4.139 4.267 -0.128 RESID 229 (L): C 178.207 178.207 178.422 -0.215 RESID 229 (L): CA 56.370 56.370 57.851 -1.481 RESID 229 (L): CB 41.910 41.910 40.810 1.100 RESID 229 (L): H 7.973 7.973 7.920 0.053 RESID 230 (A): N 123.457 123.457 121.867 1.590 RESID 230 (A): HA 4.163 4.163 4.020 0.143 RESID 230 (A): C 178.767 178.767 179.668 -0.901 RESID 230 (A): CA 53.750 53.750 55.047 -1.297 RESID 230 (A): CB 18.930 18.930 17.832 1.098 RESID 230 (A): H 8.033 8.033 7.805 0.228 RESID 231 (S): N 113.967 113.967 113.624 0.343 RESID 231 (S): HA 4.223 4.223 4.260 -0.037 RESID 231 (S): C 175.129 175.129 175.617 -0.488 RESID 231 (S): CA 59.200 59.200 59.744 -0.544 RESID 231 (S): CB 63.420 63.420 63.041 0.379 RESID 231 (S): H 7.993 7.993 7.565 0.428 RESID 232 (A): N 124.915 124.915 122.744 2.171 RESID 232 (A): HA 4.161 4.161 4.227 -0.066 RESID 232 (A): C 177.994 177.994 178.795 -0.801 RESID 232 (A): CA 53.580 53.580 54.057 -0.477 RESID 232 (A): CB 19.000 19.000 19.051 -0.051 RESID 232 (A): H 7.991 7.991 7.782 0.209 RESID 233 (A): N 121.669 121.669 121.864 -0.195 RESID 233 (A): HA 4.160 4.160 4.197 -0.037 RESID 233 (A): C 178.229 178.229 177.924 0.305 RESID 233 (A): CA 52.820 52.820 52.477 0.343 RESID 233 (A): CB 18.710 18.710 19.321 -0.611 RESID 233 (A): H 7.905 7.905 7.682 0.223 RESID 234 (R): N 119.036 119.036 117.283 1.753 RESID 234 (R): HA 4.136 4.136 3.930 0.206 RESID 234 (R): CA 56.680 56.680 56.550 0.130 RESID 234 (R): CB 30.300 30.300 30.222 0.078 RESID 234 (R): H 7.919 7.919 7.782 0.137 RESID 236 (N): HA 4.564 4.564 4.608 -0.044 RESID 236 (N): CA 53.300 53.300 52.995 0.305 RESID 236 (N): CB 38.760 38.760 39.937 -1.177 RESID 239 (A): N 125.624 125.624 124.830 0.794 RESID 239 (A): HA 4.168 4.168 4.381 -0.213 RESID 239 (A): C 178.666 178.666 178.238 0.428 RESID 239 (A): CA 53.790 53.790 53.763 0.027 RESID 239 (A): CB 18.420 18.420 18.820 -0.400 RESID 239 (A): H 8.377 8.377 8.655 -0.278 RESID 240 (N): N 117.059 117.059 117.085 -0.026 RESID 240 (N): HA 4.497 4.497 4.379 0.118 RESID 240 (N): C 176.920 176.920 177.160 -0.240 RESID 240 (N): CA 55.100 55.100 56.195 -1.095 RESID 240 (N): CB 38.200 38.200 38.772 -0.572 RESID 240 (N): H 8.260 8.260 7.925 0.335 RESID 241 (Q): N 120.699 120.699 117.501 3.198 RESID 241 (Q): HA 4.081 4.081 4.299 -0.218 RESID 241 (Q): C 178.565 178.565 178.373 0.192 RESID 241 (Q): CA 58.480 58.480 58.910 -0.430 RESID 241 (Q): CB 28.580 28.580 28.625 -0.045 RESID 241 (Q): H 8.251 8.251 7.684 0.567 RESID 242 (T): N 117.752 117.752 116.838 0.914 RESID 242 (T): HA 3.908 3.908 4.157 -0.249 RESID 242 (T): C 175.330 175.330 176.568 -1.238 RESID 242 (T): CA 66.630 66.630 67.249 -0.619 RESID 242 (T): CB 68.500 68.500 68.273 0.227 RESID 242 (T): H 8.216 8.216 7.488 0.728 RESID 243 (N): N 119.988 119.988 119.445 0.543 RESID 243 (N): HA 4.350 4.350 4.460 -0.110 RESID 243 (N): C 178.028 178.028 177.258 0.770 RESID 243 (N): CA 56.220 56.220 56.430 -0.210 RESID 243 (N): CB 38.000 38.000 38.462 -0.462 RESID 243 (N): H 8.288 8.288 7.731 0.557 RESID 244 (E): N 121.438 121.438 121.605 -0.167 RESID 244 (E): HA 4.117 4.117 4.075 0.042 RESID 244 (E): C 178.218 178.218 178.260 -0.042 RESID 244 (E): CA 58.720 58.720 59.693 -0.973 RESID 244 (E): CB 29.250 29.250 29.674 -0.424 RESID 244 (E): H 8.210 8.210 8.641 -0.431 RESID 245 (A): N 122.967 122.967 122.870 0.097 RESID 245 (A): HA 4.047 4.047 4.039 0.008 RESID 245 (A): C 179.483 179.483 179.820 -0.337 RESID 245 (A): CA 55.630 55.630 55.314 0.316 RESID 245 (A): CB 18.150 18.150 18.546 -0.396 RESID 245 (A): H 7.991 7.991 7.644 0.347 RESID 246 (L): N 116.564 116.564 118.755 -2.191 RESID 246 (L): HA 3.920 3.920 3.942 -0.022 RESID 246 (L): C 179.673 179.673 179.509 0.164 RESID 246 (L): CA 58.090 58.090 58.047 0.043 RESID 246 (L): CB 41.550 41.550 41.504 0.046 RESID 246 (L): H 8.094 8.094 8.027 0.067 RESID 247 (R): N 121.313 121.313 117.639 3.674 RESID 247 (R): HA 3.932 3.932 4.077 -0.145 RESID 247 (R): C 178.979 178.979 178.719 0.260 RESID 247 (R): CA 59.720 59.720 58.839 0.881 RESID 247 (R): CB 30.100 30.100 29.636 0.465 RESID 247 (R): H 8.065 8.065 8.022 0.043 RESID 248 (R): N 120.157 120.157 120.413 -0.256 RESID 248 (R): HA 3.934 3.934 4.086 -0.152 RESID 248 (R): C 178.811 178.811 179.049 -0.238 RESID 248 (R): CA 59.470 59.470 59.310 0.160 RESID 248 (R): CB 30.100 30.100 30.101 -0.001 RESID 248 (R): H 8.394 8.394 8.233 0.161 RESID 249 (L): N 117.791 117.791 119.126 -1.335 RESID 249 (L): HA 3.899 3.899 4.033 -0.134 RESID 249 (L): C 178.722 178.722 178.916 -0.194 RESID 249 (L): CA 57.930 57.930 57.983 -0.053 RESID 249 (L): CB 41.670 41.670 41.236 0.434 RESID 249 (L): H 8.216 8.216 8.462 -0.246 RESID 250 (T): N 114.180 114.180 115.239 -1.059 RESID 250 (T): HA 3.995 3.995 4.227 -0.232 RESID 250 (T): C 178.990 178.990 176.758 2.232 RESID 250 (T): CA 66.700 66.700 66.291 0.409 RESID 250 (T): CB 68.670 68.670 68.632 0.038 RESID 250 (T): H 7.837 7.837 7.935 -0.098 RESID 251 (Q): N 123.351 123.351 118.271 5.080 RESID 251 (Q): HA 4.000 4.000 4.245 -0.245 RESID 251 (Q): C 177.658 177.658 177.772 -0.114 RESID 251 (Q): CA 58.420 58.420 57.430 0.990 RESID 251 (Q): CB 28.430 28.430 28.215 0.215 RESID 251 (Q): H 8.213 8.213 7.638 0.575 RESID 252 (E): N 117.329 117.329 119.824 -2.495 RESID 252 (E): HA 4.172 4.172 4.241 -0.069 RESID 252 (E): C 176.964 176.964 177.362 -0.398 RESID 252 (E): CA 56.490 56.490 56.821 -0.331 RESID 252 (E): CB 29.430 29.430 30.235 -0.805 RESID 252 (E): H 7.880 7.880 8.027 -0.147 RESID 253 (G): N 106.318 106.318 106.311 0.007 RESID 253 (G): C 174.838 174.838 173.961 0.877 RESID 253 (G): CA 45.670 45.670 44.648 1.022 RESID 253 (G): H 7.658 7.658 7.860 -0.202 RESID 254 (V): N 121.793 121.793 122.625 -0.832 RESID 254 (V): HA 3.540 3.540 4.230 -0.690 RESID 254 (V): C 175.039 175.039 175.315 -0.276 RESID 254 (V): CA 63.390 63.390 61.650 1.740 RESID 254 (V): CB 31.680 31.680 32.420 -0.741 RESID 254 (V): H 7.388 7.388 8.132 -0.744 RESID 255 (D): N 125.624 125.624 128.605 -2.981 RESID 255 (D): HA 4.480 4.480 4.717 -0.237 RESID 255 (D): C 176.248 176.248 177.331 -1.083 RESID 255 (D): CA 53.500 53.500 55.117 -1.617 RESID 255 (D): CB 40.080 40.080 42.723 -2.643 RESID 255 (D): H 8.388 8.388 8.773 -0.385 RESID 256 (M): N 127.494 127.494 123.392 4.102 RESID 256 (M): HA 4.304 4.304 4.059 0.245 RESID 256 (M): C 178.576 178.576 178.274 0.302 RESID 256 (M): CA 56.190 56.190 59.921 -3.731 RESID 256 (M): CB 30.870 30.870 32.099 -1.229 RESID 256 (M): H 8.491 8.491 8.822 -0.331 RESID 257 (E): N 120.486 120.486 119.165 1.321 RESID 257 (E): HA 4.139 4.139 4.114 0.025 RESID 257 (E): C 178.990 178.990 178.720 0.270 RESID 257 (E): CA 58.930 58.930 59.514 -0.584 RESID 257 (E): CB 29.020 29.020 29.044 -0.024 RESID 257 (E): H 8.029 8.029 8.818 -0.789 RESID 258 (R): N 122.950 122.950 118.373 4.577 RESID 258 (R): HA 4.004 4.004 4.181 -0.177 RESID 258 (R): C 179.617 179.617 178.977 0.640 RESID 258 (R): CA 58.650 58.650 58.045 0.605 RESID 258 (R): CB 29.320 29.320 29.280 0.040 RESID 258 (R): H 7.819 7.819 8.323 -0.504 RESID 259 (L): N 120.727 120.727 122.268 -1.541 RESID 259 (L): HA 3.997 3.997 4.046 -0.049 RESID 259 (L): C 178.408 178.408 178.237 0.171 RESID 259 (L): CA 58.290 58.290 58.245 0.045 RESID 259 (L): CB 40.720 40.720 41.669 -0.949 RESID 259 (L): H 8.372 8.372 8.502 -0.130 RESID 260 (R): N 120.494 120.494 118.216 2.278 RESID 260 (R): HA 3.803 3.803 3.994 -0.191 RESID 260 (R): C 179.561 179.561 178.611 0.950 RESID 260 (R): CA 60.510 60.510 59.497 1.013 RESID 260 (R): CB 29.300 29.300 29.888 -0.588 RESID 260 (R): H 8.342 8.342 8.004 0.338 RESID 261 (T): N 116.902 116.902 116.814 0.088 RESID 261 (T): HA 3.891 3.891 4.091 -0.200 RESID 261 (T): C 177.647 177.647 176.823 0.824 RESID 261 (T): CA 66.210 66.210 66.821 -0.611 RESID 261 (T): CB 68.600 68.600 68.341 0.259 RESID 261 (T): H 8.530 8.530 8.016 0.514 RESID 262 (S): N 119.054 119.054 118.125 0.929 RESID 262 (S): HA 4.095 4.095 4.231 -0.136 RESID 262 (S): C 177.188 177.188 176.740 0.448 RESID 262 (S): CA 63.230 63.230 62.005 1.225 RESID 262 (S): CB 62.900 62.900 62.932 -0.032 RESID 262 (S): H 8.645 8.645 8.089 0.556 RESID 263 (L): N 124.426 124.426 122.557 1.869 RESID 263 (L): HA 4.091 4.091 4.341 -0.250 RESID 263 (L): C 178.442 178.442 178.705 -0.263 RESID 263 (L): CA 58.180 58.180 56.998 1.182 RESID 263 (L): CB 41.650 41.650 41.435 0.214 RESID 263 (L): H 9.080 9.080 8.172 0.908 RESID 264 (G): N 106.114 106.114 106.356 -0.242 RESID 264 (G): C 176.069 176.069 176.409 -0.340 RESID 264 (G): CA 47.700 47.700 46.982 0.718 RESID 264 (G): H 7.999 7.999 8.081 -0.082 RESID 265 (R): N 119.392 119.392 121.532 -2.140 RESID 265 (R): HA 4.091 4.091 3.974 0.117 RESID 265 (R): C 178.532 178.532 177.712 0.820 RESID 265 (R): CA 58.990 58.990 59.136 -0.146 RESID 265 (R): CB 30.530 30.530 30.153 0.377 RESID 265 (R): H 7.588 7.588 8.026 -0.438 RESID 266 (Y): N 122.734 122.734 119.063 3.671 RESID 266 (Y): CB 38.920 38.920 38.163 0.757 RESID 266 (Y): H 8.043 8.043 7.475 0.568 RESID 267 (I): HA 3.241 3.241 3.581 -0.340 RESID 267 (I): CA 65.030 65.030 63.678 1.352 RESID 267 (I): CB 38.060 38.060 37.979 0.081 RESID 270 (L): HA 4.257 4.257 4.599 -0.342 RESID 270 (L): C 176.483 176.483 175.419 1.064 RESID 270 (L): CA 55.480 55.480 53.699 1.781 RESID 270 (L): CB 42.590 42.590 44.652 -2.062 RESID 271 (E): N 126.436 126.436 121.762 4.674 RESID 271 (E): H 7.838 7.838 8.385 -0.547 RESID 272 (P): HA 4.192 4.192 4.607 -0.415 RESID 272 (P): CA 62.950 62.950 62.721 0.230 RESID 272 (P): CB 32.070 32.070 32.388 -0.318 RESID 273 (L): HA 4.341 4.341 4.677 -0.336 RESID 273 (L): CA 52.770 52.770 52.404 0.366 RESID 273 (L): CB 42.170 42.170 40.258 1.911 RESID 274 (P): HA 4.655 4.655 4.722 -0.067 RESID 274 (P): CA 61.260 61.260 61.424 -0.164 RESID 274 (P): CB 31.690 31.690 31.140 0.550 RESID 275 (P): HA 4.009 4.009 4.247 -0.238 RESID 275 (P): C 178.162 178.162 178.538 -0.376 RESID 275 (P): CA 65.720 65.720 65.323 0.397 RESID 275 (P): CB 32.200 32.200 31.852 0.348 RESID 276 (D): N 114.447 114.447 119.379 -4.932 RESID 276 (D): HA 4.180 4.180 4.421 -0.241 RESID 276 (D): C 178.655 178.655 178.206 0.449 RESID 276 (D): CA 56.420 56.420 57.322 -0.902 RESID 276 (D): CB 39.050 39.050 40.765 -1.715 RESID 276 (D): H 8.613 8.613 8.563 0.050 RESID 277 (L): N 121.135 121.135 120.486 0.649 RESID 277 (L): HA 4.161 4.161 4.051 0.110 RESID 277 (L): C 178.073 178.073 178.975 -0.902 RESID 277 (L): CA 56.440 56.440 57.538 -1.098 RESID 277 (L): CB 41.370 41.370 41.199 0.171 RESID 277 (L): H 7.165 7.165 7.573 -0.408 RESID 278 (R): N 120.370 120.370 119.476 0.894 RESID 278 (R): HA 3.526 3.526 3.847 -0.321 RESID 278 (R): C 177.804 177.804 178.270 -0.466 RESID 278 (R): CA 60.740 60.740 60.180 0.560 RESID 278 (R): CB 29.510 29.510 30.498 -0.988 RESID 278 (R): H 7.920 7.920 8.289 -0.369 RESID 279 (R): N 116.422 116.422 118.936 -2.514 RESID 279 (R): HA 4.004 4.004 4.128 -0.124 RESID 279 (R): C 178.935 178.935 178.566 0.369 RESID 279 (R): CA 58.570 58.570 58.855 -0.285 RESID 279 (R): CB 29.850 29.850 29.606 0.244 RESID 279 (R): H 7.866 7.866 7.874 -0.008 RESID 280 (A): N 122.185 122.185 122.858 -0.673 RESID 280 (A): HA 4.019 4.019 4.095 -0.076 RESID 280 (A): C 180.524 180.524 179.487 1.037 RESID 280 (A): CA 54.880 54.880 54.788 0.092 RESID 280 (A): CB 17.110 17.110 18.503 -1.393 RESID 280 (A): H 7.585 7.585 7.737 -0.152 RESID 281 (L): N 118.396 118.396 118.812 -0.416 RESID 281 (L): HA 3.685 3.685 3.630 0.055 RESID 281 (L): C 178.744 178.744 179.209 -0.465 RESID 281 (L): CA 57.980 57.980 57.932 0.048 RESID 281 (L): CB 40.260 40.260 41.686 -1.426 RESID 281 (L): H 7.871 7.871 7.849 0.022 RESID 282 (E): N 119.339 119.339 117.763 1.576 RESID 282 (E): HA 3.798 3.798 3.931 -0.133 RESID 282 (E): C 181.453 181.453 179.331 2.122 RESID 282 (E): CA 59.520 59.520 59.058 0.462 RESID 282 (E): CB 29.300 29.300 29.254 0.046 RESID 282 (E): H 8.144 8.144 8.187 -0.043 RESID 283 (S): N 115.959 115.959 114.614 1.345 RESID 283 (S): HA 4.208 4.208 4.213 -0.005 RESID 283 (S): C 175.353 175.353 176.366 -1.013 RESID 283 (S): CA 61.420 61.420 60.691 0.729 RESID 283 (S): CB 62.680 62.680 63.188 -0.508 RESID 283 (S): H 8.221 8.221 7.819 0.402 RESID 284 (V): N 112.019 112.019 118.164 -6.145 RESID 284 (V): HA 4.569 4.569 3.824 0.745 RESID 284 (V): C 175.520 175.520 176.778 -1.258 RESID 284 (V): CA 60.210 60.210 63.986 -3.776 RESID 284 (V): CB 30.920 30.920 32.179 -1.259 RESID 284 (V): H 7.161 7.161 7.571 -0.410 RESID 285 (G): N 107.563 107.563 106.116 1.447 RESID 285 (G): C 173.987 173.987 174.266 -0.279 RESID 285 (G): CA 46.030 46.030 44.534 1.496 RESID 285 (G): H 7.569 7.569 7.740 -0.171 RESID 286 (I): N 122.078 122.078 122.956 -0.878 RESID 286 (I): HA 3.915 3.915 4.060 -0.145 RESID 286 (I): C 173.103 173.103 174.422 -1.319 RESID 286 (I): CA 58.740 58.740 60.657 -1.917 RESID 286 (I): CB 37.080 37.080 37.218 -0.138 RESID 286 (I): H 7.763 7.763 7.796 -0.033 RESID 287 (N): N 124.693 124.693 127.354 -2.661 RESID 287 (N): HA 4.718 4.718 4.754 -0.036 RESID 287 (N): CA 50.100 50.100 51.214 -1.114 RESID 287 (N): CB 38.440 38.440 39.902 -1.462 RESID 287 (N): H 8.158 8.158 8.384 -0.226 RESID 288 (P): HA 4.194 4.194 3.887 0.307 RESID 288 (P): C 175.039 175.039 176.462 -1.423 RESID 288 (P): CA 62.930 62.930 64.321 -1.391 RESID 288 (P): CB 31.450 31.450 31.767 -0.317 RESID 289 (F): N 120.797 120.797 117.678 3.119 RESID 289 (F): HA 4.554 4.554 4.520 0.034 RESID 289 (F): C 174.591 174.591 175.596 -1.005 RESID 289 (F): CA 57.910 57.910 58.635 -0.725 RESID 289 (F): CB 39.960 39.960 38.257 1.703 RESID 289 (F): H 7.737 7.737 7.996 -0.259 RESID 290 (I): N 124.604 124.604 125.503 -0.899 RESID 290 (I): HA 4.158 4.158 4.473 -0.315 RESID 290 (I): CA 58.000 58.000 57.143 0.857 RESID 290 (I): CB 38.920 38.920 40.184 -1.264 RESID 290 (I): H 7.871 7.871 7.960 -0.089 RESID 291 (P): HA 4.192 4.192 4.664 -0.472 RESID 291 (P): C 176.640 176.640 177.047 -0.407 RESID 291 (P): CA 62.960 62.960 62.097 0.863 RESID 291 (P): CB 32.270 32.270 32.726 -0.456 RESID 292 (E): N 119.552 119.552 119.545 0.007 RESID 292 (E): HA 3.975 3.975 4.059 -0.084 RESID 292 (E): C 176.920 176.920 178.008 -1.088 RESID 292 (E): CA 57.640 57.640 58.087 -0.448 RESID 292 (E): CB 29.560 29.560 29.221 0.339 RESID 292 (E): H 8.505 8.505 8.835 -0.330 RESID 293 (E): N 117.664 117.664 118.742 -1.078 RESID 293 (E): HA 4.173 4.173 4.156 0.017 RESID 293 (E): C 176.181 176.181 177.384 -1.203 RESID 293 (E): CA 56.740 56.740 58.618 -1.878 RESID 293 (E): CB 29.920 29.920 28.940 0.980 RESID 293 (E): H 8.145 8.145 8.679 -0.534 RESID 294 (L): N 121.251 121.251 119.325 1.926 RESID 294 (L): HA 4.155 4.155 4.297 -0.142 RESID 294 (L): C 176.785 176.785 177.033 -0.248 RESID 294 (L): CA 55.430 55.430 55.353 0.077 RESID 294 (L): CB 42.040 42.040 42.403 -0.363 RESID 294 (L): H 7.874 7.874 7.637 0.237 RESID 295 (S): N 115.034 115.034 111.639 3.395 RESID 295 (S): HA 4.329 4.329 4.133 0.196 RESID 295 (S): C 174.558 174.558 174.328 0.230 RESID 295 (S): CA 58.150 58.150 59.246 -1.096 RESID 295 (S): CB 63.520 63.520 61.234 2.286 RESID 295 (S): H 8.073 8.073 8.138 -0.065 RESID 296 (L): N 123.661 123.661 114.534 9.127 RESID 296 (L): HA 4.302 4.302 3.358 0.944 RESID 296 (L): C 176.920 176.920 176.112 0.808 RESID 296 (L): CA 55.230 55.230 55.471 -0.241 RESID 296 (L): CB 42.490 42.490 38.738 3.752 RESID 296 (L): H 7.993 7.993 8.214 -0.221 RESID 297 (V): N 118.129 118.129 117.664 0.465 RESID 297 (V): HA 3.906 3.906 3.944 -0.038 RESID 297 (V): C 175.688 175.688 176.458 -0.770 RESID 297 (V): CA 62.810 62.810 64.577 -1.767 RESID 297 (V): CB 32.310 32.310 32.517 -0.206 RESID 297 (V): H 7.778 7.778 7.345 0.433 RESID 298 (D): N 121.455 121.455 118.368 3.087 RESID 298 (D): HA 4.574 4.574 4.522 0.052 RESID 298 (D): C 175.017 175.017 175.877 -0.860 RESID 298 (D): CA 53.950 53.950 55.012 -1.062 RESID 298 (D): CB 40.950 40.950 41.413 -0.463 RESID 298 (D): H 8.175 8.175 7.726 0.449 RESID 299 (H): N 122.309 122.309 114.841 7.468 RESID 299 (H): HA 4.576 4.576 4.653 -0.077 RESID 299 (H): CA 56.230 56.230 53.561 2.669 RESID 299 (H): CB 32.730 32.730 29.860 2.870 RESID 299 (H): H 7.869 7.869 7.834 0.035 RESID 300 (P): HA 4.288 4.288 4.367 -0.079 RESID 300 (P): CA 65.570 65.570 64.603 0.967 RESID 300 (P): CB 32.610 32.610 32.049 0.561 RESID 301 (V): HA 3.687 3.687 3.736 -0.049 RESID 301 (V): C 177.457 177.457 177.596 -0.139 RESID 301 (V): CA 66.340 66.340 65.201 1.139 RESID 301 (V): CB 31.250 31.250 30.952 0.298 RESID 302 (L): N 121.989 121.989 121.218 0.771 RESID 302 (L): HA 4.102 4.102 3.830 0.272 RESID 302 (L): C 179.953 179.953 178.555 1.398 RESID 302 (L): CA 57.890 57.890 58.546 -0.656 RESID 302 (L): CB 40.690 40.690 41.425 -0.735 RESID 302 (L): H 7.441 7.441 7.206 0.235 RESID 303 (N): N 119.534 119.534 117.397 2.137 RESID 303 (N): HA 4.403 4.403 4.372 0.031 RESID 303 (N): C 178.028 178.028 177.777 0.251 RESID 303 (N): CA 56.270 56.270 56.124 0.146 RESID 303 (N): CB 38.260 38.260 38.126 0.134 RESID 303 (N): H 8.263 8.263 7.827 0.436 RESID 304 (F): N 121.562 121.562 121.643 -0.081 RESID 304 (F): HA 4.007 4.007 4.093 -0.086 RESID 304 (F): C 176.013 176.013 177.101 -1.088 RESID 304 (F): CA 61.860 61.860 61.354 0.506 RESID 304 (F): CB 39.280 39.280 39.113 0.167 RESID 304 (F): H 8.254 8.254 7.786 0.468 RESID 305 (S): N 113.336 113.336 114.879 -1.543 RESID 305 (S): HA 3.800 3.800 3.932 -0.132 RESID 305 (S): C 176.942 176.942 176.504 0.438 RESID 305 (S): CA 61.340 61.340 61.171 0.169 RESID 305 (S): CB 63.100 63.100 62.830 0.270 RESID 305 (S): H 8.394 8.394 8.175 0.219 RESID 306 (A): N 122.185 122.185 123.548 -1.363 RESID 306 (A): HA 4.100 4.100 4.035 0.065 RESID 306 (A): C 180.211 180.211 179.115 1.096 RESID 306 (A): CA 55.180 55.180 55.087 0.093 RESID 306 (A): CB 17.800 17.800 18.036 -0.236 RESID 306 (A): H 7.969 7.969 7.966 0.003 RESID 307 (A): N 121.687 121.687 120.819 0.868 RESID 307 (A): HA 3.894 3.894 4.026 -0.132 RESID 307 (A): C 180.188 180.188 179.485 0.703 RESID 307 (A): CA 54.790 54.790 54.676 0.114 RESID 307 (A): CB 18.730 18.730 18.282 0.448 RESID 307 (A): H 7.654 7.654 7.619 0.035 RESID 308 (L): N 122.140 122.140 120.384 1.756 RESID 308 (L): HA 3.726 3.726 3.849 -0.123 RESID 308 (L): C 177.737 177.737 177.777 -0.040 RESID 308 (L): CA 57.560 57.560 57.691 -0.132 RESID 308 (L): CB 41.140 41.140 41.489 -0.349 RESID 308 (L): H 8.430 8.430 7.591 0.839 RESID 309 (N): N 117.470 117.470 116.882 0.588 RESID 309 (N): HA 4.127 4.127 4.350 -0.223 RESID 309 (N): C 178.061 178.061 177.704 0.357 RESID 309 (N): CA 56.770 56.770 56.063 0.707 RESID 309 (N): CB 38.260 38.260 38.037 0.223 RESID 309 (N): H 8.169 8.169 8.309 -0.140 RESID 310 (R): N 119.250 119.250 119.735 -0.485 RESID 310 (R): HA 3.971 3.971 4.085 -0.114 RESID 310 (R): C 178.666 178.666 178.433 0.233 RESID 310 (R): CA 59.330 59.330 58.509 0.821 RESID 310 (R): CB 30.050 30.050 29.712 0.338 RESID 310 (R): H 7.760 7.760 8.012 -0.252 RESID 311 (M): N 120.530 120.530 121.109 -0.579 RESID 311 (M): HA 3.964 3.964 4.106 -0.142 RESID 311 (M): C 178.834 178.834 178.179 0.655 RESID 311 (M): CA 58.970 58.970 59.000 -0.030 RESID 311 (M): CB 32.570 32.570 32.674 -0.104 RESID 311 (M): H 7.990 7.990 7.768 0.222 RESID 312 (L): N 118.405 118.405 118.256 0.149 RESID 312 (L): HA 4.030 4.030 3.975 0.055 RESID 312 (L): C 178.699 178.699 178.717 -0.018 RESID 312 (L): CA 56.610 56.610 57.330 -0.720 RESID 312 (L): CB 41.180 41.180 41.218 -0.038 RESID 312 (L): H 7.981 7.981 7.877 0.104 RESID 313 (A): N 122.078 122.078 121.557 0.521 RESID 313 (A): HA 4.168 4.168 3.967 0.201 RESID 313 (A): C 178.912 178.912 179.014 -0.102 RESID 313 (A): CA 53.950 53.950 54.892 -0.942 RESID 313 (A): CB 18.350 18.350 18.292 0.058 RESID 313 (A): H 7.765 7.765 8.231 -0.466 RESID 314 (S): N 112.775 112.775 112.254 0.521 RESID 314 (S): HA 4.329 4.329 4.217 0.112 RESID 314 (S): C 174.770 174.770 176.826 -2.056 RESID 314 (S): CA 59.200 59.200 60.699 -1.499 RESID 314 (S): CB 63.340 63.340 63.062 0.278 RESID 314 (S): H 7.683 7.683 7.685 -0.002 RESID 315 (R): N 121.464 121.464 120.627 0.837 RESID 315 (R): HA 4.244 4.244 4.133 0.111 RESID 315 (R): C 176.338 176.338 178.326 -1.988 RESID 315 (R): CA 56.710 56.710 58.429 -1.719 RESID 315 (R): CB 30.690 30.690 30.675 0.015 RESID 315 (R): H 7.690 7.690 7.758 -0.068 RESID 316 (Q): N 120.424 120.424 117.210 3.214 RESID 316 (Q): HA 4.321 4.321 4.271 0.050 RESID 316 (Q): C 176.136 176.136 176.546 -0.410 RESID 316 (Q): CA 55.570 55.570 56.255 -0.685 RESID 316 (Q): CB 29.390 29.390 29.621 -0.231 RESID 316 (Q): H 8.111 8.111 7.968 0.143 RESID 317 (T): N 115.248 115.248 112.433 2.815 RESID 317 (T): HA 4.345 4.345 4.486 -0.141 RESID 317 (T): C 174.569 174.569 172.954 1.615 RESID 317 (T): CA 61.590 61.590 61.342 0.249 RESID 317 (T): CB 69.540 69.540 69.936 -0.396 RESID 317 (T): H 8.150 8.150 8.128 0.022 RESID 318 (T): N 116.359 116.359 116.675 -0.316 RESID 318 (T): HA 4.389 4.389 4.678 -0.289 RESID 318 (T): CA 61.590 61.590 61.439 0.151 RESID 318 (T): CB 69.800 69.800 68.875 0.925 RESID 318 (T): H 8.148 8.148 8.211 -0.063 RESID 319 (T): HA 4.299 4.299 4.404 -0.105 RESID 319 (T): C 173.483 173.483 175.243 -1.760 RESID 319 (T): CA 61.340 61.340 61.869 -0.529 RESID 319 (T): CB 69.590 69.590 69.303 0.287 N HA C CA CB H RESID 223 (D): -0.018 -0.305 -0.420 0.048 -0.684 0.116 RESID 224 (L): 1.210 0.050 -1.054 -1.265 0.209 0.218 RESID 225 (E): 0.737 0.056 -1.322 -1.911 0.655 -0.467 RESID 226 (S): -0.324 -0.064 -0.666 -0.793 -0.066 0.314 RESID 227 (A): 1.079 0.115 -0.334 -1.311 0.064 0.652 RESID 228 (R): 1.304 -0.075 -0.918 -0.857 0.079 -0.034 RESID 229 (L): 3.149 -0.128 -0.215 -1.481 1.100 0.053 RESID 230 (A): 1.590 0.143 -0.901 -1.297 1.098 0.228 RESID 231 (S): 0.343 -0.037 -0.488 -0.544 0.379 0.428 RESID 232 (A): 2.171 -0.066 -0.801 -0.477 -0.051 0.209 RESID 233 (A): -0.195 -0.037 0.305 0.343 -0.611 0.223 RESID 234 (R): 1.753 0.206 ----- 0.130 0.078 0.137 RESID 236 (N): ----- -0.044 ----- 0.305 -1.177 ----- RESID 239 (A): 0.794 -0.213 0.428 0.027 -0.400 -0.278 RESID 240 (N): -0.026 0.118 -0.240 -1.095 -0.572 0.335 RESID 241 (Q): 3.198 -0.218 0.192 -0.430 -0.045 0.567 RESID 242 (T): 0.914 -0.249 -1.238 -0.619 0.227 0.728 RESID 243 (N): 0.543 -0.110 0.770 -0.210 -0.462 0.557 RESID 244 (E): -0.167 0.042 -0.042 -0.973 -0.424 -0.431 RESID 245 (A): 0.097 0.008 -0.337 0.316 -0.396 0.347 RESID 246 (L): -2.191 -0.022 0.164 0.043 0.046 0.067 RESID 247 (R): 3.674 -0.145 0.260 0.881 0.465 0.043 RESID 248 (R): -0.256 -0.152 -0.238 0.160 -0.001 0.161 RESID 249 (L): -1.335 -0.134 -0.194 -0.053 0.434 -0.246 RESID 250 (T): -1.059 -0.232 2.232 0.409 0.038 -0.098 RESID 251 (Q): 5.080 -0.245 -0.114 0.990 0.215 0.575 RESID 252 (E): -2.495 -0.069 -0.398 -0.331 -0.805 -0.147 RESID 253 (G): 0.007 ----- 0.877 1.022 ----- -0.202 RESID 254 (V): -0.832 -0.690 -0.276 1.740 -0.741 -0.744 RESID 255 (D): -2.981 -0.237 -1.083 -1.617 -2.643 -0.385 RESID 256 (M): 4.102 0.245 0.302 -3.731 -1.229 -0.331 RESID 257 (E): 1.321 0.025 0.270 -0.584 -0.024 -0.789 RESID 258 (R): 4.577 -0.177 0.640 0.605 0.040 -0.504 RESID 259 (L): -1.541 -0.049 0.171 0.045 -0.949 -0.130 RESID 260 (R): 2.278 -0.191 0.950 1.013 -0.588 0.338 RESID 261 (T): 0.088 -0.200 0.824 -0.611 0.259 0.514 RESID 262 (S): 0.929 -0.136 0.448 1.225 -0.032 0.556 RESID 263 (L): 1.869 -0.250 -0.263 1.182 0.214 0.908 RESID 264 (G): -0.242 ----- -0.340 0.718 ----- -0.082 RESID 265 (R): -2.140 0.117 0.820 -0.146 0.377 -0.438 RESID 266 (Y): 3.671 ----- ----- ----- 0.757 0.568 RESID 267 (I): ----- -0.340 ----- 1.352 0.081 ----- RESID 270 (L): ----- -0.342 1.064 1.781 -2.062 ----- RESID 271 (E): 4.674 ----- ----- ----- ----- -0.547 RESID 272 (P): ----- -0.415 ----- 0.230 -0.318 ----- RESID 273 (L): ----- -0.336 ----- 0.366 1.911 ----- RESID 274 (P): ----- -0.067 ----- -0.164 0.550 ----- RESID 275 (P): ----- -0.238 -0.376 0.397 0.348 ----- RESID 276 (D): -4.932 -0.241 0.449 -0.902 -1.715 0.050 RESID 277 (L): 0.649 0.110 -0.902 -1.098 0.171 -0.408 RESID 278 (R): 0.894 -0.321 -0.466 0.560 -0.988 -0.369 RESID 279 (R): -2.514 -0.124 0.369 -0.285 0.244 -0.008 RESID 280 (A): -0.673 -0.076 1.037 0.092 -1.393 -0.152 RESID 281 (L): -0.416 0.055 -0.465 0.048 -1.426 0.022 RESID 282 (E): 1.576 -0.133 2.122 0.462 0.046 -0.043 RESID 283 (S): 1.345 -0.005 -1.013 0.729 -0.508 0.402 RESID 284 (V): -6.145 0.745 -1.258 -3.776 -1.259 -0.410 RESID 285 (G): 1.447 ----- -0.279 1.496 ----- -0.171 RESID 286 (I): -0.878 -0.145 -1.319 -1.917 -0.138 -0.033 RESID 287 (N): -2.661 -0.036 ----- -1.114 -1.462 -0.226 RESID 288 (P): ----- 0.307 -1.423 -1.391 -0.317 ----- RESID 289 (F): 3.119 0.034 -1.005 -0.725 1.703 -0.259 RESID 290 (I): -0.899 -0.315 ----- 0.857 -1.264 -0.089 RESID 291 (P): ----- -0.472 -0.407 0.863 -0.456 ----- RESID 292 (E): 0.007 -0.084 -1.088 -0.448 0.339 -0.330 RESID 293 (E): -1.078 0.017 -1.203 -1.878 0.980 -0.534 RESID 294 (L): 1.926 -0.142 -0.248 0.077 -0.363 0.237 RESID 295 (S): 3.395 0.196 0.230 -1.096 2.286 -0.065 RESID 296 (L): 9.127 0.944 0.808 -0.241 3.752 -0.221 RESID 297 (V): 0.465 -0.038 -0.770 -1.767 -0.206 0.433 RESID 298 (D): 3.087 0.052 -0.860 -1.062 -0.463 0.449 RESID 299 (H): 7.468 -0.077 ----- 2.669 2.870 0.035 RESID 300 (P): ----- -0.079 ----- 0.967 0.561 ----- RESID 301 (V): ----- -0.049 -0.139 1.139 0.298 ----- RESID 302 (L): 0.771 0.272 1.398 -0.656 -0.735 0.235 RESID 303 (N): 2.137 0.031 0.251 0.146 0.134 0.436 RESID 304 (F): -0.081 -0.086 -1.088 0.506 0.167 0.468 RESID 305 (S): -1.543 -0.132 0.438 0.169 0.270 0.219 RESID 306 (A): -1.363 0.065 1.096 0.093 -0.236 0.003 RESID 307 (A): 0.868 -0.132 0.703 0.114 0.448 0.035 RESID 308 (L): 1.756 -0.123 -0.040 -0.132 -0.349 0.839 RESID 309 (N): 0.588 -0.223 0.357 0.707 0.223 -0.140 RESID 310 (R): -0.485 -0.114 0.233 0.821 0.338 -0.252 RESID 311 (M): -0.579 -0.142 0.655 -0.030 -0.104 0.222 RESID 312 (L): 0.149 0.055 -0.018 -0.720 -0.038 0.104 RESID 313 (A): 0.521 0.201 -0.102 -0.942 0.058 -0.466 RESID 314 (S): 0.521 0.112 -2.056 -1.499 0.278 -0.002 RESID 315 (R): 0.837 0.111 -1.988 -1.719 0.015 -0.068 RESID 316 (Q): 3.214 0.050 -0.410 -0.685 -0.231 0.143 RESID 317 (T): 2.815 -0.141 1.615 0.249 -0.396 0.022 RESID 318 (T): -0.316 -0.289 ----- 0.151 0.925 -0.063 RESID 319 (T): ----- -0.105 -1.760 -0.529 0.287 ----- DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 80 Average Difference: -0.743 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 94 Average Difference: 0.052 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 80 Average Difference: 0.115 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 91 Average Difference: 0.185 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 89 Average Difference: -0.000 +/- 0.959 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 80 Average Difference: -0.038 +/- 0.365 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.455 -0.199 RESID 222 (L): C 176.864 176.864 176.874 -0.010 RESID 222 (L): CA 55.050 55.050 54.210 0.840 RESID 222 (L): CB 42.680 42.680 43.304 -0.624 RESID 223 (D): N 121.722 121.722 118.440 3.282 RESID 223 (D): HA 4.513 4.513 4.382 0.131 RESID 223 (D): C 176.282 176.282 177.197 -0.915 RESID 223 (D): CA 54.020 54.020 55.005 -0.985 RESID 223 (D): CB 40.810 40.810 39.468 1.342 RESID 223 (D): H 8.410 8.410 8.700 -0.290 RESID 224 (L): N 122.932 122.932 119.872 3.060 RESID 224 (L): HA 4.129 4.129 3.908 0.221 RESID 224 (L): C 176.942 176.942 178.478 -1.536 RESID 224 (L): CA 56.060 56.060 57.961 -1.901 RESID 224 (L): CB 42.040 42.040 41.730 0.310 RESID 224 (L): H 8.234 8.234 8.479 -0.245 RESID 225 (E): N 120.486 120.486 118.127 2.359 RESID 225 (E): HA 4.112 4.112 4.056 0.056 RESID 225 (E): C 177.905 177.905 179.050 -1.145 RESID 225 (E): CA 57.800 57.800 59.181 -1.381 RESID 225 (E): CB 29.460 29.460 28.886 0.574 RESID 225 (E): H 8.335 8.335 8.623 -0.288 RESID 226 (S): N 115.684 115.684 115.827 -0.143 RESID 226 (S): HA 4.163 4.163 4.303 -0.140 RESID 226 (S): C 175.778 175.778 176.247 -0.469 RESID 226 (S): CA 60.230 60.230 60.260 -0.030 RESID 226 (S): CB 62.810 62.810 62.766 0.044 RESID 226 (S): H 8.130 8.130 7.416 0.714 RESID 227 (A): N 125.102 125.102 124.130 0.972 RESID 227 (A): HA 4.163 4.163 4.205 -0.042 RESID 227 (A): C 178.823 178.823 179.455 -0.632 RESID 227 (A): CA 53.480 53.480 54.946 -1.466 RESID 227 (A): CB 18.770 18.770 18.599 0.171 RESID 227 (A): H 8.022 8.022 8.150 -0.128 RESID 228 (R): N 119.632 119.632 118.192 1.440 RESID 228 (R): HA 4.095 4.095 4.104 -0.009 RESID 228 (R): C 177.692 177.692 178.556 -0.864 RESID 228 (R): CA 57.810 57.810 58.927 -1.117 RESID 228 (R): CB 30.250 30.250 29.960 0.290 RESID 228 (R): H 7.973 7.973 8.051 -0.078 RESID 229 (L): N 121.571 121.571 117.936 3.635 RESID 229 (L): HA 4.139 4.139 4.387 -0.248 RESID 229 (L): C 178.207 178.207 178.508 -0.301 RESID 229 (L): CA 56.370 56.370 57.534 -1.164 RESID 229 (L): CB 41.910 41.910 41.039 0.871 RESID 229 (L): H 7.973 7.973 7.508 0.466 RESID 230 (A): N 123.457 123.457 121.723 1.734 RESID 230 (A): HA 4.163 4.163 4.062 0.101 RESID 230 (A): C 178.767 178.767 179.806 -1.039 RESID 230 (A): CA 53.750 53.750 54.960 -1.210 RESID 230 (A): CB 18.930 18.930 17.771 1.159 RESID 230 (A): H 8.033 8.033 7.771 0.262 RESID 231 (S): N 113.967 113.967 114.317 -0.350 RESID 231 (S): HA 4.223 4.223 4.189 0.034 RESID 231 (S): C 175.129 175.129 175.861 -0.732 RESID 231 (S): CA 59.200 59.200 60.101 -0.901 RESID 231 (S): CB 63.420 63.420 63.143 0.277 RESID 231 (S): H 7.993 7.993 7.691 0.302 RESID 232 (A): N 124.915 124.915 122.598 2.317 RESID 232 (A): HA 4.161 4.161 4.250 -0.089 RESID 232 (A): C 177.994 177.994 178.883 -0.889 RESID 232 (A): CA 53.580 53.580 54.053 -0.473 RESID 232 (A): CB 19.000 19.000 19.019 -0.019 RESID 232 (A): H 7.991 7.991 7.699 0.292 RESID 233 (A): N 121.669 121.669 121.102 0.567 RESID 233 (A): HA 4.160 4.160 4.180 -0.020 RESID 233 (A): C 178.229 178.229 177.773 0.456 RESID 233 (A): CA 52.820 52.820 52.375 0.445 RESID 233 (A): CB 18.710 18.710 19.239 -0.529 RESID 233 (A): H 7.905 7.905 7.682 0.223 RESID 234 (R): N 119.036 119.036 118.768 0.268 RESID 234 (R): HA 4.136 4.136 3.889 0.247 RESID 234 (R): CA 56.680 56.680 56.118 0.562 RESID 234 (R): CB 30.300 30.300 28.048 2.252 RESID 234 (R): H 7.919 7.919 7.905 0.014 RESID 236 (N): HA 4.564 4.564 4.750 -0.186 RESID 236 (N): CA 53.300 53.300 53.249 0.051 RESID 236 (N): CB 38.760 38.760 40.102 -1.342 RESID 239 (A): N 125.624 125.624 123.024 2.600 RESID 239 (A): HA 4.168 4.168 4.132 0.036 RESID 239 (A): C 178.666 178.666 179.393 -0.727 RESID 239 (A): CA 53.790 53.790 55.000 -1.210 RESID 239 (A): CB 18.420 18.420 18.518 -0.098 RESID 239 (A): H 8.377 8.377 8.591 -0.214 RESID 240 (N): N 117.059 117.059 116.168 0.891 RESID 240 (N): HA 4.497 4.497 4.350 0.147 RESID 240 (N): C 176.920 176.920 177.246 -0.326 RESID 240 (N): CA 55.100 55.100 56.606 -1.506 RESID 240 (N): CB 38.200 38.200 38.406 -0.205 RESID 240 (N): H 8.260 8.260 8.058 0.202 RESID 241 (Q): N 120.699 120.699 119.048 1.651 RESID 241 (Q): HA 4.081 4.081 4.328 -0.247 RESID 241 (Q): C 178.565 178.565 178.433 0.132 RESID 241 (Q): CA 58.480 58.480 58.747 -0.267 RESID 241 (Q): CB 28.580 28.580 28.332 0.248 RESID 241 (Q): H 8.251 8.251 7.731 0.520 RESID 242 (T): N 117.752 117.752 116.811 0.941 RESID 242 (T): HA 3.908 3.908 4.159 -0.251 RESID 242 (T): C 175.330 175.330 176.441 -1.111 RESID 242 (T): CA 66.630 66.630 67.378 -0.748 RESID 242 (T): CB 68.500 68.500 68.438 0.062 RESID 242 (T): H 8.216 8.216 7.666 0.550 RESID 243 (N): N 119.988 119.988 119.345 0.643 RESID 243 (N): HA 4.350 4.350 4.550 -0.200 RESID 243 (N): C 178.028 178.028 177.445 0.583 RESID 243 (N): CA 56.220 56.220 55.619 0.601 RESID 243 (N): CB 38.000 38.000 37.945 0.055 RESID 243 (N): H 8.288 8.288 8.349 -0.061 RESID 244 (E): N 121.438 121.438 121.865 -0.427 RESID 244 (E): HA 4.117 4.117 4.016 0.101 RESID 244 (E): C 178.218 178.218 178.302 -0.084 RESID 244 (E): CA 58.720 58.720 59.737 -1.018 RESID 244 (E): CB 29.250 29.250 29.679 -0.429 RESID 244 (E): H 8.210 8.210 8.394 -0.184 RESID 245 (A): N 122.967 122.967 122.635 0.332 RESID 245 (A): HA 4.047 4.047 4.050 -0.003 RESID 245 (A): C 179.483 179.483 179.826 -0.343 RESID 245 (A): CA 55.630 55.630 55.311 0.319 RESID 245 (A): CB 18.150 18.150 18.557 -0.407 RESID 245 (A): H 7.991 7.991 7.690 0.301 RESID 246 (L): N 116.564 116.564 118.826 -2.262 RESID 246 (L): HA 3.920 3.920 3.952 -0.032 RESID 246 (L): C 179.673 179.673 179.492 0.181 RESID 246 (L): CA 58.090 58.090 58.022 0.068 RESID 246 (L): CB 41.550 41.550 41.522 0.028 RESID 246 (L): H 8.094 8.094 7.991 0.103 RESID 247 (R): N 121.313 121.313 117.719 3.594 RESID 247 (R): HA 3.932 3.932 4.056 -0.124 RESID 247 (R): C 178.979 178.979 178.666 0.313 RESID 247 (R): CA 59.720 59.720 58.849 0.871 RESID 247 (R): CB 30.100 30.100 29.567 0.533 RESID 247 (R): H 8.065 8.065 7.987 0.078 RESID 248 (R): N 120.157 120.157 120.329 -0.172 RESID 248 (R): HA 3.934 3.934 4.051 -0.117 RESID 248 (R): C 178.811 178.811 179.024 -0.213 RESID 248 (R): CA 59.470 59.470 59.410 0.060 RESID 248 (R): CB 30.100 30.100 30.113 -0.013 RESID 248 (R): H 8.394 8.394 8.147 0.247 RESID 249 (L): N 117.791 117.791 118.708 -0.917 RESID 249 (L): HA 3.899 3.899 3.988 -0.089 RESID 249 (L): C 178.722 178.722 178.760 -0.038 RESID 249 (L): CA 57.930 57.930 57.887 0.043 RESID 249 (L): CB 41.670 41.670 41.269 0.401 RESID 249 (L): H 8.216 8.216 8.264 -0.048 RESID 250 (T): N 114.180 114.180 115.033 -0.853 RESID 250 (T): HA 3.995 3.995 4.165 -0.170 RESID 250 (T): C 178.990 178.990 176.622 2.368 RESID 250 (T): CA 66.700 66.700 65.988 0.712 RESID 250 (T): CB 68.670 68.670 68.899 -0.229 RESID 250 (T): H 7.837 7.837 7.832 0.005 RESID 251 (Q): N 123.351 123.351 117.810 5.541 RESID 251 (Q): HA 4.000 4.000 4.327 -0.327 RESID 251 (Q): C 177.658 177.658 177.577 0.081 RESID 251 (Q): CA 58.420 58.420 57.025 1.395 RESID 251 (Q): CB 28.430 28.430 28.210 0.220 RESID 251 (Q): H 8.213 8.213 7.635 0.578 RESID 252 (E): N 117.329 117.329 120.284 -2.955 RESID 252 (E): HA 4.172 4.172 4.224 -0.052 RESID 252 (E): C 176.964 176.964 177.440 -0.476 RESID 252 (E): CA 56.490 56.490 56.754 -0.264 RESID 252 (E): CB 29.430 29.430 30.188 -0.758 RESID 252 (E): H 7.880 7.880 7.959 -0.079 RESID 253 (G): N 106.318 106.318 106.334 -0.016 RESID 253 (G): C 174.838 174.838 174.327 0.511 RESID 253 (G): CA 45.670 45.670 44.536 1.134 RESID 253 (G): H 7.658 7.658 7.809 -0.151 RESID 254 (V): N 121.793 121.793 124.348 -2.555 RESID 254 (V): HA 3.540 3.540 3.969 -0.429 RESID 254 (V): C 175.039 175.039 175.238 -0.199 RESID 254 (V): CA 63.390 63.390 62.291 1.099 RESID 254 (V): CB 31.680 31.680 30.630 1.050 RESID 254 (V): H 7.388 7.388 7.996 -0.608 RESID 255 (D): N 125.624 125.624 128.208 -2.584 RESID 255 (D): HA 4.480 4.480 4.510 -0.030 RESID 255 (D): C 176.248 176.248 177.563 -1.315 RESID 255 (D): CA 53.500 53.500 54.695 -1.195 RESID 255 (D): CB 40.080 40.080 42.684 -2.604 RESID 255 (D): H 8.388 8.388 8.568 -0.180 RESID 256 (M): N 127.494 127.494 124.473 3.021 RESID 256 (M): HA 4.304 4.304 4.091 0.213 RESID 256 (M): C 178.576 178.576 178.276 0.300 RESID 256 (M): CA 56.190 56.190 59.267 -3.077 RESID 256 (M): CB 30.870 30.870 32.268 -1.398 RESID 256 (M): H 8.491 8.491 8.638 -0.147 RESID 257 (E): N 120.486 120.486 119.068 1.418 RESID 257 (E): HA 4.139 4.139 4.069 0.070 RESID 257 (E): C 178.990 178.990 179.266 -0.276 RESID 257 (E): CA 58.930 58.930 59.169 -0.239 RESID 257 (E): CB 29.020 29.020 29.307 -0.287 RESID 257 (E): H 8.029 8.029 8.081 -0.052 RESID 258 (R): N 122.950 122.950 119.155 3.795 RESID 258 (R): HA 4.004 4.004 4.154 -0.150 RESID 258 (R): C 179.617 179.617 178.785 0.832 RESID 258 (R): CA 58.650 58.650 57.708 0.942 RESID 258 (R): CB 29.320 29.320 29.703 -0.383 RESID 258 (R): H 7.819 7.819 7.971 -0.152 RESID 259 (L): N 120.727 120.727 122.285 -1.558 RESID 259 (L): HA 3.997 3.997 4.122 -0.125 RESID 259 (L): C 178.408 178.408 178.300 0.108 RESID 259 (L): CA 58.290 58.290 58.217 0.073 RESID 259 (L): CB 40.720 40.720 41.670 -0.951 RESID 259 (L): H 8.372 8.372 8.573 -0.201 RESID 260 (R): N 120.494 120.494 118.317 2.177 RESID 260 (R): HA 3.803 3.803 4.056 -0.253 RESID 260 (R): C 179.561 179.561 178.686 0.875 RESID 260 (R): CA 60.510 60.510 59.325 1.185 RESID 260 (R): CB 29.300 29.300 29.780 -0.480 RESID 260 (R): H 8.342 8.342 8.097 0.245 RESID 261 (T): N 116.902 116.902 116.084 0.818 RESID 261 (T): HA 3.891 3.891 4.125 -0.234 RESID 261 (T): C 177.647 177.647 176.304 1.343 RESID 261 (T): CA 66.210 66.210 66.747 -0.537 RESID 261 (T): CB 68.600 68.600 68.319 0.281 RESID 261 (T): H 8.530 8.530 8.260 0.270 RESID 262 (S): N 119.054 119.054 118.032 1.022 RESID 262 (S): HA 4.095 4.095 4.351 -0.256 RESID 262 (S): C 177.188 177.188 176.604 0.584 RESID 262 (S): CA 63.230 63.230 61.984 1.246 RESID 262 (S): CB 62.900 62.900 62.769 0.131 RESID 262 (S): H 8.645 8.645 8.224 0.421 RESID 263 (L): N 124.426 124.426 122.839 1.587 RESID 263 (L): HA 4.091 4.091 4.419 -0.328 RESID 263 (L): C 178.442 178.442 178.835 -0.393 RESID 263 (L): CA 58.180 58.180 57.090 1.091 RESID 263 (L): CB 41.650 41.650 41.383 0.267 RESID 263 (L): H 9.080 9.080 8.379 0.701 RESID 264 (G): N 106.114 106.114 106.749 -0.635 RESID 264 (G): C 176.069 176.069 176.316 -0.247 RESID 264 (G): CA 47.700 47.700 47.087 0.613 RESID 264 (G): H 7.999 7.999 8.324 -0.325 RESID 265 (R): N 119.392 119.392 121.704 -2.312 RESID 265 (R): HA 4.091 4.091 4.083 0.008 RESID 265 (R): C 178.532 178.532 178.501 0.031 RESID 265 (R): CA 58.990 58.990 59.154 -0.164 RESID 265 (R): CB 30.530 30.530 30.200 0.330 RESID 265 (R): H 7.588 7.588 8.069 -0.481 RESID 266 (Y): N 122.734 122.734 119.419 3.315 RESID 266 (Y): CB 38.920 38.920 38.188 0.732 RESID 266 (Y): H 8.043 8.043 7.798 0.245 RESID 267 (I): HA 3.241 3.241 3.337 -0.096 RESID 267 (I): CA 65.030 65.030 63.235 1.795 RESID 267 (I): CB 38.060 38.060 38.319 -0.259 RESID 270 (L): HA 4.257 4.257 4.005 0.252 RESID 270 (L): C 176.483 176.483 175.744 0.739 RESID 270 (L): CA 55.480 55.480 55.866 -0.386 RESID 270 (L): CB 42.590 42.590 41.602 0.988 RESID 271 (E): N 126.436 126.436 121.121 5.315 RESID 271 (E): H 7.838 7.838 8.404 -0.566 RESID 272 (P): HA 4.192 4.192 4.443 -0.251 RESID 272 (P): CA 62.950 62.950 62.832 0.118 RESID 272 (P): CB 32.070 32.070 32.514 -0.444 RESID 273 (L): HA 4.341 4.341 4.397 -0.056 RESID 273 (L): CA 52.770 52.770 53.554 -0.784 RESID 273 (L): CB 42.170 42.170 40.276 1.894 RESID 274 (P): HA 4.655 4.655 4.749 -0.094 RESID 274 (P): CA 61.260 61.260 61.248 0.012 RESID 274 (P): CB 31.690 31.690 31.315 0.375 RESID 275 (P): HA 4.009 4.009 4.191 -0.182 RESID 275 (P): C 178.162 178.162 178.795 -0.633 RESID 275 (P): CA 65.720 65.720 65.734 -0.014 RESID 275 (P): CB 32.200 32.200 31.813 0.387 RESID 276 (D): N 114.447 114.447 118.710 -4.263 RESID 276 (D): HA 4.180 4.180 4.420 -0.240 RESID 276 (D): C 178.655 178.655 178.340 0.315 RESID 276 (D): CA 56.420 56.420 57.389 -0.969 RESID 276 (D): CB 39.050 39.050 40.724 -1.673 RESID 276 (D): H 8.613 8.613 8.644 -0.031 RESID 277 (L): N 121.135 121.135 119.864 1.271 RESID 277 (L): HA 4.161 4.161 4.118 0.043 RESID 277 (L): C 178.073 178.073 179.003 -0.930 RESID 277 (L): CA 56.440 56.440 57.304 -0.865 RESID 277 (L): CB 41.370 41.370 41.193 0.177 RESID 277 (L): H 7.165 7.165 7.513 -0.348 RESID 278 (R): N 120.370 120.370 120.250 0.120 RESID 278 (R): HA 3.526 3.526 3.907 -0.381 RESID 278 (R): C 177.804 177.804 178.330 -0.526 RESID 278 (R): CA 60.740 60.740 60.339 0.401 RESID 278 (R): CB 29.510 29.510 30.535 -1.025 RESID 278 (R): H 7.920 7.920 8.267 -0.347 RESID 279 (R): N 116.422 116.422 118.898 -2.476 RESID 279 (R): HA 4.004 4.004 4.247 -0.243 RESID 279 (R): C 178.935 178.935 178.653 0.282 RESID 279 (R): CA 58.570 58.570 58.940 -0.370 RESID 279 (R): CB 29.850 29.850 29.518 0.332 RESID 279 (R): H 7.866 7.866 8.090 -0.224 RESID 280 (A): N 122.185 122.185 123.040 -0.855 RESID 280 (A): HA 4.019 4.019 4.074 -0.055 RESID 280 (A): C 180.524 180.524 179.508 1.016 RESID 280 (A): CA 54.880 54.880 54.779 0.101 RESID 280 (A): CB 17.110 17.110 18.447 -1.337 RESID 280 (A): H 7.585 7.585 7.639 -0.054 RESID 281 (L): N 118.396 118.396 118.738 -0.342 RESID 281 (L): HA 3.685 3.685 3.661 0.024 RESID 281 (L): C 178.744 178.744 179.354 -0.610 RESID 281 (L): CA 57.980 57.980 57.733 0.247 RESID 281 (L): CB 40.260 40.260 41.605 -1.345 RESID 281 (L): H 7.871 7.871 7.755 0.116 RESID 282 (E): N 119.339 119.339 118.269 1.070 RESID 282 (E): HA 3.798 3.798 3.972 -0.174 RESID 282 (E): C 181.453 181.453 179.195 2.258 RESID 282 (E): CA 59.520 59.520 59.259 0.261 RESID 282 (E): CB 29.300 29.300 29.381 -0.081 RESID 282 (E): H 8.144 8.144 8.233 -0.089 RESID 283 (S): N 115.959 115.959 114.415 1.544 RESID 283 (S): HA 4.208 4.208 4.242 -0.034 RESID 283 (S): C 175.353 175.353 176.854 -1.501 RESID 283 (S): CA 61.420 61.420 61.286 0.134 RESID 283 (S): CB 62.680 62.680 63.028 -0.347 RESID 283 (S): H 8.221 8.221 7.819 0.402 RESID 284 (V): N 112.019 112.019 119.232 -7.213 RESID 284 (V): HA 4.569 4.569 3.847 0.722 RESID 284 (V): C 175.520 175.520 177.231 -1.711 RESID 284 (V): CA 60.210 60.210 64.497 -4.287 RESID 284 (V): CB 30.920 30.920 32.150 -1.230 RESID 284 (V): H 7.161 7.161 7.494 -0.333 RESID 285 (G): N 107.563 107.563 106.335 1.228 RESID 285 (G): C 173.987 173.987 174.217 -0.230 RESID 285 (G): CA 46.030 46.030 44.568 1.462 RESID 285 (G): H 7.569 7.569 7.790 -0.221 RESID 286 (I): N 122.078 122.078 122.769 -0.691 RESID 286 (I): HA 3.915 3.915 4.039 -0.124 RESID 286 (I): C 173.103 173.103 174.327 -1.224 RESID 286 (I): CA 58.740 58.740 60.714 -1.974 RESID 286 (I): CB 37.080 37.080 37.412 -0.332 RESID 286 (I): H 7.763 7.763 7.830 -0.067 RESID 287 (N): N 124.693 124.693 127.095 -2.402 RESID 287 (N): HA 4.718 4.718 4.798 -0.080 RESID 287 (N): CA 50.100 50.100 51.270 -1.170 RESID 287 (N): CB 38.440 38.440 40.013 -1.573 RESID 287 (N): H 8.158 8.158 8.422 -0.264 RESID 288 (P): HA 4.194 4.194 4.101 0.093 RESID 288 (P): C 175.039 175.039 176.818 -1.779 RESID 288 (P): CA 62.930 62.930 64.180 -1.250 RESID 288 (P): CB 31.450 31.450 31.769 -0.319 RESID 289 (F): N 120.797 120.797 117.891 2.906 RESID 289 (F): HA 4.554 4.554 4.565 -0.011 RESID 289 (F): C 174.591 174.591 175.701 -1.110 RESID 289 (F): CA 57.910 57.910 58.974 -1.064 RESID 289 (F): CB 39.960 39.960 38.289 1.671 RESID 289 (F): H 7.737 7.737 8.213 -0.476 RESID 290 (I): N 124.604 124.604 126.503 -1.899 RESID 290 (I): HA 4.158 4.158 4.477 -0.319 RESID 290 (I): CA 58.000 58.000 56.970 1.030 RESID 290 (I): CB 38.920 38.920 40.011 -1.091 RESID 290 (I): H 7.871 7.871 8.053 -0.182 RESID 291 (P): HA 4.192 4.192 4.676 -0.484 RESID 291 (P): C 176.640 176.640 177.413 -0.773 RESID 291 (P): CA 62.960 62.960 62.179 0.781 RESID 291 (P): CB 32.270 32.270 32.588 -0.318 RESID 292 (E): N 119.552 119.552 119.854 -0.302 RESID 292 (E): HA 3.975 3.975 3.893 0.082 RESID 292 (E): C 176.920 176.920 177.998 -1.078 RESID 292 (E): CA 57.640 57.640 59.050 -1.410 RESID 292 (E): CB 29.560 29.560 29.062 0.498 RESID 292 (E): H 8.505 8.505 8.786 -0.281 RESID 293 (E): N 117.664 117.664 118.580 -0.916 RESID 293 (E): HA 4.173 4.173 4.114 0.059 RESID 293 (E): C 176.181 176.181 178.647 -2.466 RESID 293 (E): CA 56.740 56.740 58.617 -1.877 RESID 293 (E): CB 29.920 29.920 28.925 0.995 RESID 293 (E): H 8.145 8.145 8.565 -0.420 RESID 294 (L): N 121.251 121.251 119.618 1.633 RESID 294 (L): HA 4.155 4.155 4.274 -0.119 RESID 294 (L): C 176.785 176.785 176.880 -0.095 RESID 294 (L): CA 55.430 55.430 55.753 -0.323 RESID 294 (L): CB 42.040 42.040 42.530 -0.490 RESID 294 (L): H 7.874 7.874 7.666 0.208 RESID 295 (S): N 115.034 115.034 111.607 3.427 RESID 295 (S): HA 4.329 4.329 4.159 0.170 RESID 295 (S): C 174.558 174.558 174.090 0.468 RESID 295 (S): CA 58.150 58.150 59.764 -1.614 RESID 295 (S): CB 63.520 63.520 61.469 2.051 RESID 295 (S): H 8.073 8.073 7.639 0.434 RESID 296 (L): N 123.661 123.661 112.333 11.328 RESID 296 (L): HA 4.302 4.302 3.366 0.936 RESID 296 (L): C 176.920 176.920 175.561 1.359 RESID 296 (L): CA 55.230 55.230 55.877 -0.647 RESID 296 (L): CB 42.490 42.490 39.020 3.470 RESID 296 (L): H 7.993 7.993 8.246 -0.253 RESID 297 (V): N 118.129 118.129 117.393 0.736 RESID 297 (V): HA 3.906 3.906 4.010 -0.104 RESID 297 (V): C 175.688 175.688 177.545 -1.857 RESID 297 (V): CA 62.810 62.810 65.025 -2.215 RESID 297 (V): CB 32.310 32.310 32.171 0.139 RESID 297 (V): H 7.778 7.778 7.552 0.226 RESID 298 (D): N 121.455 121.455 119.563 1.892 RESID 298 (D): HA 4.574 4.574 4.640 -0.066 RESID 298 (D): C 175.017 175.017 175.722 -0.705 RESID 298 (D): CA 53.950 53.950 54.369 -0.419 RESID 298 (D): CB 40.950 40.950 40.949 0.001 RESID 298 (D): H 8.175 8.175 7.840 0.335 RESID 299 (H): N 122.309 122.309 114.630 7.679 RESID 299 (H): HA 4.576 4.576 4.788 -0.212 RESID 299 (H): CA 56.230 56.230 52.839 3.391 RESID 299 (H): CB 32.730 32.730 30.338 2.392 RESID 299 (H): H 7.869 7.869 7.974 -0.105 RESID 300 (P): HA 4.288 4.288 4.298 -0.010 RESID 300 (P): CA 65.570 65.570 64.622 0.948 RESID 300 (P): CB 32.610 32.610 32.090 0.520 RESID 301 (V): HA 3.687 3.687 3.809 -0.122 RESID 301 (V): C 177.457 177.457 177.228 0.229 RESID 301 (V): CA 66.340 66.340 64.275 2.065 RESID 301 (V): CB 31.250 31.250 30.879 0.371 RESID 302 (L): N 121.989 121.989 122.006 -0.017 RESID 302 (L): HA 4.102 4.102 3.777 0.325 RESID 302 (L): C 179.953 179.953 178.060 1.893 RESID 302 (L): CA 57.890 57.890 58.620 -0.730 RESID 302 (L): CB 40.690 40.690 41.615 -0.925 RESID 302 (L): H 7.441 7.441 7.180 0.261 RESID 303 (N): N 119.534 119.534 117.116 2.418 RESID 303 (N): HA 4.403 4.403 4.366 0.037 RESID 303 (N): C 178.028 178.028 177.602 0.426 RESID 303 (N): CA 56.270 56.270 56.590 -0.320 RESID 303 (N): CB 38.260 38.260 38.041 0.219 RESID 303 (N): H 8.263 8.263 8.038 0.225 RESID 304 (F): N 121.562 121.562 121.345 0.217 RESID 304 (F): HA 4.007 4.007 4.107 -0.100 RESID 304 (F): C 176.013 176.013 177.104 -1.091 RESID 304 (F): CA 61.860 61.860 61.390 0.470 RESID 304 (F): CB 39.280 39.280 39.093 0.187 RESID 304 (F): H 8.254 8.254 7.611 0.643 RESID 305 (S): N 113.336 113.336 115.057 -1.721 RESID 305 (S): HA 3.800 3.800 3.906 -0.106 RESID 305 (S): C 176.942 176.942 176.557 0.385 RESID 305 (S): CA 61.340 61.340 62.002 -0.662 RESID 305 (S): CB 63.100 63.100 63.076 0.024 RESID 305 (S): H 8.394 8.394 8.310 0.084 RESID 306 (A): N 122.185 122.185 123.199 -1.014 RESID 306 (A): HA 4.100 4.100 4.019 0.081 RESID 306 (A): C 180.211 180.211 179.232 0.979 RESID 306 (A): CA 55.180 55.180 55.014 0.166 RESID 306 (A): CB 17.800 17.800 18.121 -0.321 RESID 306 (A): H 7.969 7.969 7.929 0.040 RESID 307 (A): N 121.687 121.687 120.763 0.924 RESID 307 (A): HA 3.894 3.894 4.068 -0.174 RESID 307 (A): C 180.188 180.188 179.466 0.722 RESID 307 (A): CA 54.790 54.790 54.622 0.168 RESID 307 (A): CB 18.730 18.730 18.336 0.394 RESID 307 (A): H 7.654 7.654 7.743 -0.089 RESID 308 (L): N 122.140 122.140 120.304 1.836 RESID 308 (L): HA 3.726 3.726 3.875 -0.149 RESID 308 (L): C 177.737 177.737 177.781 -0.044 RESID 308 (L): CA 57.560 57.560 57.660 -0.100 RESID 308 (L): CB 41.140 41.140 41.587 -0.447 RESID 308 (L): H 8.430 8.430 7.657 0.773 RESID 309 (N): N 117.470 117.470 117.205 0.265 RESID 309 (N): HA 4.127 4.127 4.368 -0.241 RESID 309 (N): C 178.061 178.061 177.672 0.389 RESID 309 (N): CA 56.770 56.770 55.976 0.794 RESID 309 (N): CB 38.260 38.260 37.942 0.318 RESID 309 (N): H 8.169 8.169 8.385 -0.216 RESID 310 (R): N 119.250 119.250 119.903 -0.653 RESID 310 (R): HA 3.971 3.971 4.019 -0.048 RESID 310 (R): C 178.666 178.666 178.404 0.262 RESID 310 (R): CA 59.330 59.330 58.640 0.690 RESID 310 (R): CB 30.050 30.050 29.676 0.374 RESID 310 (R): H 7.760 7.760 7.924 -0.164 RESID 311 (M): N 120.530 120.530 120.837 -0.307 RESID 311 (M): HA 3.964 3.964 4.144 -0.180 RESID 311 (M): C 178.834 178.834 178.112 0.722 RESID 311 (M): CA 58.970 58.970 59.002 -0.032 RESID 311 (M): CB 32.570 32.570 32.778 -0.208 RESID 311 (M): H 7.990 7.990 7.715 0.275 RESID 312 (L): N 118.405 118.405 117.520 0.885 RESID 312 (L): HA 4.030 4.030 4.111 -0.081 RESID 312 (L): C 178.699 178.699 178.984 -0.285 RESID 312 (L): CA 56.610 56.610 56.711 -0.101 RESID 312 (L): CB 41.180 41.180 41.109 0.071 RESID 312 (L): H 7.981 7.981 7.913 0.068 RESID 313 (A): N 122.078 122.078 123.069 -0.991 RESID 313 (A): HA 4.168 4.168 4.167 0.001 RESID 313 (A): C 178.912 178.912 178.865 0.047 RESID 313 (A): CA 53.950 53.950 54.687 -0.737 RESID 313 (A): CB 18.350 18.350 18.483 -0.133 RESID 313 (A): H 7.765 7.765 7.945 -0.180 RESID 314 (S): N 112.775 112.775 113.279 -0.504 RESID 314 (S): HA 4.329 4.329 4.282 0.047 RESID 314 (S): C 174.770 174.770 176.444 -1.674 RESID 314 (S): CA 59.200 59.200 60.251 -1.051 RESID 314 (S): CB 63.340 63.340 63.061 0.279 RESID 314 (S): H 7.683 7.683 7.885 -0.202 RESID 315 (R): N 121.464 121.464 119.820 1.644 RESID 315 (R): HA 4.244 4.244 4.245 -0.001 RESID 315 (R): C 176.338 176.338 177.207 -0.869 RESID 315 (R): CA 56.710 56.710 57.909 -1.199 RESID 315 (R): CB 30.690 30.690 30.870 -0.180 RESID 315 (R): H 7.690 7.690 7.649 0.041 RESID 316 (Q): N 120.424 120.424 120.662 -0.238 RESID 316 (Q): HA 4.321 4.321 4.445 -0.124 RESID 316 (Q): C 176.136 176.136 174.764 1.372 RESID 316 (Q): CA 55.570 55.570 54.391 1.179 RESID 316 (Q): CB 29.390 29.390 28.232 1.158 RESID 316 (Q): H 8.111 8.111 7.668 0.443 RESID 317 (T): N 115.248 115.248 118.070 -2.822 RESID 317 (T): HA 4.345 4.345 4.333 0.012 RESID 317 (T): C 174.569 174.569 174.956 -0.387 RESID 317 (T): CA 61.590 61.590 62.570 -0.980 RESID 317 (T): CB 69.540 69.540 68.790 0.750 RESID 317 (T): H 8.150 8.150 8.109 0.041 RESID 318 (T): N 116.359 116.359 120.795 -4.436 RESID 318 (T): HA 4.389 4.389 4.429 -0.040 RESID 318 (T): CA 61.590 61.590 61.471 0.118 RESID 318 (T): CB 69.800 69.800 70.672 -0.872 RESID 318 (T): H 8.148 8.148 8.355 -0.207 RESID 319 (T): HA 4.299 4.299 4.394 -0.095 RESID 319 (T): C 173.483 173.483 174.003 -0.520 RESID 319 (T): CA 61.340 61.340 62.333 -0.993 RESID 319 (T): CB 69.590 69.590 69.154 0.436 N HA C CA CB H RESID 223 (D): 3.282 0.131 -0.915 -0.985 1.342 -0.290 RESID 224 (L): 3.060 0.221 -1.536 -1.901 0.310 -0.245 RESID 225 (E): 2.359 0.056 -1.145 -1.381 0.574 -0.288 RESID 226 (S): -0.143 -0.140 -0.469 -0.030 0.044 0.714 RESID 227 (A): 0.972 -0.042 -0.632 -1.466 0.171 -0.128 RESID 228 (R): 1.440 -0.009 -0.864 -1.117 0.290 -0.078 RESID 229 (L): 3.635 -0.248 -0.301 -1.164 0.871 0.466 RESID 230 (A): 1.734 0.101 -1.039 -1.210 1.159 0.262 RESID 231 (S): -0.350 0.034 -0.732 -0.901 0.277 0.302 RESID 232 (A): 2.317 -0.089 -0.889 -0.473 -0.019 0.292 RESID 233 (A): 0.567 -0.020 0.456 0.445 -0.529 0.223 RESID 234 (R): 0.268 0.247 ----- 0.562 2.252 0.014 RESID 236 (N): ----- -0.186 ----- 0.051 -1.342 ----- RESID 239 (A): 2.600 0.036 -0.727 -1.210 -0.098 -0.214 RESID 240 (N): 0.891 0.147 -0.326 -1.506 -0.205 0.202 RESID 241 (Q): 1.651 -0.247 0.132 -0.267 0.248 0.520 RESID 242 (T): 0.941 -0.251 -1.111 -0.748 0.062 0.550 RESID 243 (N): 0.643 -0.200 0.583 0.601 0.055 -0.061 RESID 244 (E): -0.427 0.101 -0.084 -1.018 -0.429 -0.184 RESID 245 (A): 0.332 -0.003 -0.343 0.319 -0.407 0.301 RESID 246 (L): -2.262 -0.032 0.181 0.068 0.028 0.103 RESID 247 (R): 3.594 -0.124 0.313 0.871 0.533 0.078 RESID 248 (R): -0.172 -0.117 -0.213 0.060 -0.013 0.247 RESID 249 (L): -0.917 -0.089 -0.038 0.043 0.401 -0.048 RESID 250 (T): -0.853 -0.170 2.368 0.712 -0.229 0.005 RESID 251 (Q): 5.541 -0.327 0.081 1.395 0.220 0.578 RESID 252 (E): -2.955 -0.052 -0.476 -0.264 -0.758 -0.079 RESID 253 (G): -0.016 ----- 0.511 1.134 ----- -0.151 RESID 254 (V): -2.555 -0.429 -0.199 1.099 1.050 -0.608 RESID 255 (D): -2.584 -0.030 -1.315 -1.195 -2.604 -0.180 RESID 256 (M): 3.021 0.213 0.300 -3.077 -1.398 -0.147 RESID 257 (E): 1.418 0.070 -0.276 -0.239 -0.287 -0.052 RESID 258 (R): 3.795 -0.150 0.832 0.942 -0.383 -0.152 RESID 259 (L): -1.558 -0.125 0.108 0.073 -0.951 -0.201 RESID 260 (R): 2.177 -0.253 0.875 1.185 -0.480 0.245 RESID 261 (T): 0.818 -0.234 1.343 -0.537 0.281 0.270 RESID 262 (S): 1.022 -0.256 0.584 1.246 0.131 0.421 RESID 263 (L): 1.587 -0.328 -0.393 1.091 0.267 0.701 RESID 264 (G): -0.635 ----- -0.247 0.613 ----- -0.325 RESID 265 (R): -2.312 0.008 0.031 -0.164 0.330 -0.481 RESID 266 (Y): 3.315 ----- ----- ----- 0.732 0.245 RESID 267 (I): ----- -0.096 ----- 1.795 -0.259 ----- RESID 270 (L): ----- 0.252 0.739 -0.386 0.988 ----- RESID 271 (E): 5.315 ----- ----- ----- ----- -0.566 RESID 272 (P): ----- -0.251 ----- 0.118 -0.444 ----- RESID 273 (L): ----- -0.056 ----- -0.784 1.894 ----- RESID 274 (P): ----- -0.094 ----- 0.012 0.375 ----- RESID 275 (P): ----- -0.182 -0.633 -0.014 0.387 ----- RESID 276 (D): -4.263 -0.240 0.315 -0.969 -1.673 -0.031 RESID 277 (L): 1.271 0.043 -0.930 -0.865 0.177 -0.348 RESID 278 (R): 0.120 -0.381 -0.526 0.401 -1.025 -0.347 RESID 279 (R): -2.476 -0.243 0.282 -0.370 0.332 -0.224 RESID 280 (A): -0.855 -0.055 1.016 0.101 -1.337 -0.054 RESID 281 (L): -0.342 0.024 -0.610 0.247 -1.345 0.116 RESID 282 (E): 1.070 -0.174 2.258 0.261 -0.081 -0.089 RESID 283 (S): 1.544 -0.034 -1.501 0.134 -0.347 0.402 RESID 284 (V): -7.213 0.722 -1.711 -4.287 -1.230 -0.333 RESID 285 (G): 1.228 ----- -0.230 1.462 ----- -0.221 RESID 286 (I): -0.691 -0.124 -1.224 -1.974 -0.332 -0.067 RESID 287 (N): -2.402 -0.080 ----- -1.170 -1.573 -0.264 RESID 288 (P): ----- 0.093 -1.779 -1.250 -0.319 ----- RESID 289 (F): 2.906 -0.011 -1.110 -1.064 1.671 -0.476 RESID 290 (I): -1.899 -0.319 ----- 1.030 -1.091 -0.182 RESID 291 (P): ----- -0.484 -0.773 0.781 -0.318 ----- RESID 292 (E): -0.302 0.082 -1.078 -1.410 0.498 -0.281 RESID 293 (E): -0.916 0.059 -2.466 -1.877 0.995 -0.420 RESID 294 (L): 1.633 -0.119 -0.095 -0.323 -0.490 0.208 RESID 295 (S): 3.427 0.170 0.468 -1.614 2.051 0.434 RESID 296 (L): 11.328 0.936 1.359 -0.647 3.470 -0.253 RESID 297 (V): 0.736 -0.104 -1.857 -2.215 0.139 0.226 RESID 298 (D): 1.892 -0.066 -0.705 -0.419 0.001 0.335 RESID 299 (H): 7.679 -0.212 ----- 3.391 2.392 -0.105 RESID 300 (P): ----- -0.010 ----- 0.948 0.520 ----- RESID 301 (V): ----- -0.122 0.229 2.065 0.371 ----- RESID 302 (L): -0.017 0.325 1.893 -0.730 -0.925 0.261 RESID 303 (N): 2.418 0.037 0.426 -0.320 0.219 0.225 RESID 304 (F): 0.217 -0.100 -1.091 0.470 0.187 0.643 RESID 305 (S): -1.721 -0.106 0.385 -0.662 0.024 0.084 RESID 306 (A): -1.014 0.081 0.979 0.166 -0.321 0.040 RESID 307 (A): 0.924 -0.174 0.722 0.168 0.394 -0.089 RESID 308 (L): 1.836 -0.149 -0.044 -0.100 -0.447 0.773 RESID 309 (N): 0.265 -0.241 0.389 0.794 0.318 -0.216 RESID 310 (R): -0.653 -0.048 0.262 0.690 0.374 -0.164 RESID 311 (M): -0.307 -0.180 0.722 -0.032 -0.208 0.275 RESID 312 (L): 0.885 -0.081 -0.285 -0.101 0.071 0.068 RESID 313 (A): -0.991 0.001 0.047 -0.737 -0.133 -0.180 RESID 314 (S): -0.504 0.047 -1.674 -1.051 0.279 -0.202 RESID 315 (R): 1.644 -0.001 -0.869 -1.199 -0.180 0.041 RESID 316 (Q): -0.238 -0.124 1.372 1.179 1.158 0.443 RESID 317 (T): -2.822 0.012 -0.387 -0.980 0.750 0.041 RESID 318 (T): -4.436 -0.040 ----- 0.118 -0.872 -0.207 RESID 319 (T): ----- -0.095 -0.520 -0.993 0.436 ----- DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 80 Average Difference: -0.619 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 94 Average Difference: 0.044 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.936 ppm Count: 80 Average Difference: 0.173 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 91 Average Difference: 0.217 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 89 Average Difference: -0.072 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.313 ppm Count: 80 Average Difference: -0.027 +/- 0.314 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.314 -0.058 RESID 222 (L): C 176.864 176.864 176.727 0.137 RESID 222 (L): CA 55.050 55.050 54.677 0.373 RESID 222 (L): CB 42.680 42.680 42.096 0.584 RESID 223 (D): N 121.722 121.722 120.408 1.314 RESID 223 (D): HA 4.513 4.513 4.415 0.098 RESID 223 (D): C 176.282 176.282 177.084 -0.802 RESID 223 (D): CA 54.020 54.020 55.145 -1.125 RESID 223 (D): CB 40.810 40.810 40.218 0.592 RESID 223 (D): H 8.410 8.410 7.820 0.590 RESID 224 (L): N 122.932 122.932 126.789 -3.857 RESID 224 (L): HA 4.129 4.129 3.976 0.153 RESID 224 (L): C 176.942 176.942 178.075 -1.133 RESID 224 (L): CA 56.060 56.060 57.637 -1.577 RESID 224 (L): CB 42.040 42.040 42.187 -0.147 RESID 224 (L): H 8.234 8.234 8.475 -0.241 RESID 225 (E): N 120.486 120.486 118.993 1.493 RESID 225 (E): HA 4.112 4.112 4.049 0.063 RESID 225 (E): C 177.905 177.905 178.790 -0.885 RESID 225 (E): CA 57.800 57.800 59.358 -1.558 RESID 225 (E): CB 29.460 29.460 29.101 0.359 RESID 225 (E): H 8.335 8.335 8.665 -0.330 RESID 226 (S): N 115.684 115.684 113.968 1.716 RESID 226 (S): HA 4.163 4.163 4.314 -0.151 RESID 226 (S): C 175.778 175.778 175.779 -0.001 RESID 226 (S): CA 60.230 60.230 60.564 -0.334 RESID 226 (S): CB 62.810 62.810 62.776 0.034 RESID 226 (S): H 8.130 8.130 7.964 0.166 RESID 227 (A): N 125.102 125.102 123.707 1.395 RESID 227 (A): HA 4.163 4.163 4.165 -0.002 RESID 227 (A): C 178.823 178.823 179.508 -0.685 RESID 227 (A): CA 53.480 53.480 54.881 -1.401 RESID 227 (A): CB 18.770 18.770 18.517 0.253 RESID 227 (A): H 8.022 8.022 7.742 0.281 RESID 228 (R): N 119.632 119.632 118.081 1.551 RESID 228 (R): HA 4.095 4.095 4.121 -0.026 RESID 228 (R): C 177.692 177.692 178.532 -0.840 RESID 228 (R): CA 57.810 57.810 58.881 -1.071 RESID 228 (R): CB 30.250 30.250 29.936 0.314 RESID 228 (R): H 7.973 7.973 8.203 -0.230 RESID 229 (L): N 121.571 121.571 117.956 3.615 RESID 229 (L): HA 4.139 4.139 4.285 -0.146 RESID 229 (L): C 178.207 178.207 178.648 -0.441 RESID 229 (L): CA 56.370 56.370 57.573 -1.203 RESID 229 (L): CB 41.910 41.910 41.026 0.884 RESID 229 (L): H 7.973 7.973 7.470 0.503 RESID 230 (A): N 123.457 123.457 121.028 2.429 RESID 230 (A): HA 4.163 4.163 4.033 0.130 RESID 230 (A): C 178.767 178.767 179.558 -0.791 RESID 230 (A): CA 53.750 53.750 54.819 -1.069 RESID 230 (A): CB 18.930 18.930 17.905 1.025 RESID 230 (A): H 8.033 8.033 7.643 0.390 RESID 231 (S): N 113.967 113.967 113.882 0.085 RESID 231 (S): HA 4.223 4.223 4.219 0.004 RESID 231 (S): C 175.129 175.129 176.278 -1.149 RESID 231 (S): CA 59.200 59.200 60.898 -1.698 RESID 231 (S): CB 63.420 63.420 63.083 0.337 RESID 231 (S): H 7.993 7.993 7.887 0.106 RESID 232 (A): N 124.915 124.915 122.603 2.312 RESID 232 (A): HA 4.161 4.161 4.345 -0.184 RESID 232 (A): C 177.994 177.994 178.216 -0.222 RESID 232 (A): CA 53.580 53.580 53.194 0.386 RESID 232 (A): CB 19.000 19.000 18.592 0.408 RESID 232 (A): H 7.991 7.991 7.653 0.338 RESID 233 (A): N 121.669 121.669 122.848 -1.179 RESID 233 (A): HA 4.160 4.160 3.923 0.237 RESID 233 (A): C 178.229 178.229 177.569 0.660 RESID 233 (A): CA 52.820 52.820 53.000 -0.180 RESID 233 (A): CB 18.710 18.710 19.086 -0.376 RESID 233 (A): H 7.905 7.905 7.334 0.571 RESID 234 (R): N 119.036 119.036 117.658 1.378 RESID 234 (R): HA 4.136 4.136 3.920 0.216 RESID 234 (R): CA 56.680 56.680 56.085 0.595 RESID 234 (R): CB 30.300 30.300 27.579 2.721 RESID 234 (R): H 7.919 7.919 8.203 -0.284 RESID 236 (N): HA 4.564 4.564 4.946 -0.382 RESID 236 (N): CA 53.300 53.300 52.676 0.624 RESID 236 (N): CB 38.760 38.760 41.329 -2.569 RESID 239 (A): N 125.624 125.624 122.541 3.083 RESID 239 (A): HA 4.168 4.168 4.294 -0.126 RESID 239 (A): C 178.666 178.666 178.357 0.309 RESID 239 (A): CA 53.790 53.790 54.036 -0.246 RESID 239 (A): CB 18.420 18.420 18.725 -0.305 RESID 239 (A): H 8.377 8.377 8.529 -0.152 RESID 240 (N): N 117.059 117.059 117.239 -0.180 RESID 240 (N): HA 4.497 4.497 4.370 0.127 RESID 240 (N): C 176.920 176.920 177.169 -0.249 RESID 240 (N): CA 55.100 55.100 56.330 -1.230 RESID 240 (N): CB 38.200 38.200 38.586 -0.386 RESID 240 (N): H 8.260 8.260 7.827 0.433 RESID 241 (Q): N 120.699 120.699 118.106 2.593 RESID 241 (Q): HA 4.081 4.081 4.280 -0.199 RESID 241 (Q): C 178.565 178.565 178.025 0.540 RESID 241 (Q): CA 58.480 58.480 59.347 -0.867 RESID 241 (Q): CB 28.580 28.580 28.296 0.284 RESID 241 (Q): H 8.251 8.251 7.848 0.403 RESID 242 (T): N 117.752 117.752 116.025 1.727 RESID 242 (T): HA 3.908 3.908 4.159 -0.251 RESID 242 (T): C 175.330 175.330 176.461 -1.131 RESID 242 (T): CA 66.630 66.630 67.656 -1.026 RESID 242 (T): CB 68.500 68.500 68.535 -0.035 RESID 242 (T): H 8.216 8.216 7.498 0.718 RESID 243 (N): N 119.988 119.988 119.761 0.227 RESID 243 (N): HA 4.350 4.350 4.451 -0.101 RESID 243 (N): C 178.028 178.028 177.215 0.813 RESID 243 (N): CA 56.220 56.220 56.540 -0.320 RESID 243 (N): CB 38.000 38.000 38.399 -0.399 RESID 243 (N): H 8.288 8.288 7.869 0.419 RESID 244 (E): N 121.438 121.438 121.606 -0.168 RESID 244 (E): HA 4.117 4.117 4.044 0.073 RESID 244 (E): C 178.218 178.218 178.261 -0.043 RESID 244 (E): CA 58.720 58.720 59.688 -0.968 RESID 244 (E): CB 29.250 29.250 29.664 -0.414 RESID 244 (E): H 8.210 8.210 8.591 -0.381 RESID 245 (A): N 122.967 122.967 122.797 0.170 RESID 245 (A): HA 4.047 4.047 4.042 0.005 RESID 245 (A): C 179.483 179.483 179.831 -0.348 RESID 245 (A): CA 55.630 55.630 55.335 0.295 RESID 245 (A): CB 18.150 18.150 18.546 -0.396 RESID 245 (A): H 7.991 7.991 7.685 0.306 RESID 246 (L): N 116.564 116.564 118.666 -2.102 RESID 246 (L): HA 3.920 3.920 3.932 -0.012 RESID 246 (L): C 179.673 179.673 179.344 0.329 RESID 246 (L): CA 58.090 58.090 57.899 0.191 RESID 246 (L): CB 41.550 41.550 41.553 -0.003 RESID 246 (L): H 8.094 8.094 7.948 0.146 RESID 247 (R): N 121.313 121.313 117.241 4.072 RESID 247 (R): HA 3.932 3.932 4.043 -0.111 RESID 247 (R): C 178.979 178.979 178.886 0.093 RESID 247 (R): CA 59.720 59.720 58.845 0.875 RESID 247 (R): CB 30.100 30.100 29.676 0.424 RESID 247 (R): H 8.065 8.065 7.945 0.120 RESID 248 (R): N 120.157 120.157 120.222 -0.065 RESID 248 (R): HA 3.934 3.934 4.042 -0.108 RESID 248 (R): C 178.811 178.811 178.967 -0.156 RESID 248 (R): CA 59.470 59.470 59.411 0.059 RESID 248 (R): CB 30.100 30.100 29.998 0.102 RESID 248 (R): H 8.394 8.394 8.242 0.152 RESID 249 (L): N 117.791 117.791 119.330 -1.539 RESID 249 (L): HA 3.899 3.899 4.157 -0.258 RESID 249 (L): C 178.722 178.722 178.887 -0.165 RESID 249 (L): CA 57.930 57.930 57.955 -0.025 RESID 249 (L): CB 41.670 41.670 41.469 0.201 RESID 249 (L): H 8.216 8.216 8.191 0.025 RESID 250 (T): N 114.180 114.180 113.427 0.753 RESID 250 (T): HA 3.995 3.995 4.248 -0.253 RESID 250 (T): C 178.990 178.990 176.348 2.642 RESID 250 (T): CA 66.700 66.700 65.408 1.292 RESID 250 (T): CB 68.670 68.670 68.862 -0.192 RESID 250 (T): H 7.837 7.837 7.674 0.163 RESID 251 (Q): N 123.351 123.351 118.183 5.168 RESID 251 (Q): HA 4.000 4.000 4.263 -0.263 RESID 251 (Q): C 177.658 177.658 177.608 0.050 RESID 251 (Q): CA 58.420 58.420 57.207 1.213 RESID 251 (Q): CB 28.430 28.430 28.744 -0.314 RESID 251 (Q): H 8.213 8.213 7.651 0.562 RESID 252 (E): N 117.329 117.329 117.016 0.313 RESID 252 (E): HA 4.172 4.172 4.277 -0.105 RESID 252 (E): C 176.964 176.964 177.382 -0.418 RESID 252 (E): CA 56.490 56.490 56.592 -0.102 RESID 252 (E): CB 29.430 29.430 30.078 -0.648 RESID 252 (E): H 7.880 7.880 8.028 -0.148 RESID 253 (G): N 106.318 106.318 107.224 -0.906 RESID 253 (G): C 174.838 174.838 174.261 0.577 RESID 253 (G): CA 45.670 45.670 44.861 0.809 RESID 253 (G): H 7.658 7.658 7.748 -0.090 RESID 254 (V): N 121.793 121.793 124.837 -3.044 RESID 254 (V): HA 3.540 3.540 3.977 -0.437 RESID 254 (V): C 175.039 175.039 175.218 -0.179 RESID 254 (V): CA 63.390 63.390 62.429 0.961 RESID 254 (V): CB 31.680 31.680 30.971 0.709 RESID 254 (V): H 7.388 7.388 7.776 -0.388 RESID 255 (D): N 125.624 125.624 127.826 -2.202 RESID 255 (D): HA 4.480 4.480 4.591 -0.111 RESID 255 (D): C 176.248 176.248 177.585 -1.337 RESID 255 (D): CA 53.500 53.500 54.231 -0.731 RESID 255 (D): CB 40.080 40.080 42.881 -2.801 RESID 255 (D): H 8.388 8.388 8.638 -0.250 RESID 256 (M): N 127.494 127.494 123.886 3.608 RESID 256 (M): HA 4.304 4.304 4.104 0.200 RESID 256 (M): C 178.576 178.576 178.191 0.385 RESID 256 (M): CA 56.190 56.190 59.294 -3.104 RESID 256 (M): CB 30.870 30.870 32.300 -1.430 RESID 256 (M): H 8.491 8.491 8.619 -0.128 RESID 257 (E): N 120.486 120.486 118.770 1.716 RESID 257 (E): HA 4.139 4.139 4.090 0.049 RESID 257 (E): C 178.990 178.990 179.163 -0.173 RESID 257 (E): CA 58.930 58.930 59.085 -0.155 RESID 257 (E): CB 29.020 29.020 29.414 -0.394 RESID 257 (E): H 8.029 8.029 8.117 -0.088 RESID 258 (R): N 122.950 122.950 119.214 3.736 RESID 258 (R): HA 4.004 4.004 4.184 -0.180 RESID 258 (R): C 179.617 179.617 178.956 0.661 RESID 258 (R): CA 58.650 58.650 57.452 1.198 RESID 258 (R): CB 29.320 29.320 29.571 -0.251 RESID 258 (R): H 7.819 7.819 7.860 -0.041 RESID 259 (L): N 120.727 120.727 122.046 -1.319 RESID 259 (L): HA 3.997 3.997 4.090 -0.093 RESID 259 (L): C 178.408 178.408 178.270 0.138 RESID 259 (L): CA 58.290 58.290 58.181 0.109 RESID 259 (L): CB 40.720 40.720 41.675 -0.955 RESID 259 (L): H 8.372 8.372 8.392 -0.020 RESID 260 (R): N 120.494 120.494 118.532 1.962 RESID 260 (R): HA 3.803 3.803 3.980 -0.177 RESID 260 (R): C 179.561 179.561 178.678 0.883 RESID 260 (R): CA 60.510 60.510 59.780 0.730 RESID 260 (R): CB 29.300 29.300 30.045 -0.745 RESID 260 (R): H 8.342 8.342 8.020 0.322 RESID 261 (T): N 116.902 116.902 116.107 0.795 RESID 261 (T): HA 3.891 3.891 3.993 -0.102 RESID 261 (T): C 177.647 177.647 176.812 0.835 RESID 261 (T): CA 66.210 66.210 66.682 -0.472 RESID 261 (T): CB 68.600 68.600 68.666 -0.066 RESID 261 (T): H 8.530 8.530 8.101 0.429 RESID 262 (S): N 119.054 119.054 116.742 2.312 RESID 262 (S): HA 4.095 4.095 4.344 -0.249 RESID 262 (S): C 177.188 177.188 176.448 0.740 RESID 262 (S): CA 63.230 63.230 60.754 2.476 RESID 262 (S): CB 62.900 62.900 62.819 0.081 RESID 262 (S): H 8.645 8.645 7.876 0.769 RESID 263 (L): N 124.426 124.426 122.706 1.720 RESID 263 (L): HA 4.091 4.091 4.345 -0.254 RESID 263 (L): C 178.442 178.442 178.796 -0.354 RESID 263 (L): CA 58.180 58.180 57.595 0.585 RESID 263 (L): CB 41.650 41.650 41.452 0.199 RESID 263 (L): H 9.080 9.080 8.344 0.736 RESID 264 (G): N 106.114 106.114 105.684 0.430 RESID 264 (G): C 176.069 176.069 175.912 0.157 RESID 264 (G): CA 47.700 47.700 46.836 0.864 RESID 264 (G): H 7.999 7.999 8.150 -0.151 RESID 265 (R): N 119.392 119.392 122.125 -2.733 RESID 265 (R): HA 4.091 4.091 4.032 0.059 RESID 265 (R): C 178.532 178.532 177.031 1.501 RESID 265 (R): CA 58.990 58.990 58.885 0.105 RESID 265 (R): CB 30.530 30.530 30.312 0.218 RESID 265 (R): H 7.588 7.588 7.797 -0.209 RESID 266 (Y): N 122.734 122.734 118.641 4.093 RESID 266 (Y): CB 38.920 38.920 38.480 0.440 RESID 266 (Y): H 8.043 8.043 7.456 0.587 RESID 267 (I): HA 3.241 3.241 3.629 -0.388 RESID 267 (I): CA 65.030 65.030 63.328 1.702 RESID 267 (I): CB 38.060 38.060 38.204 -0.144 RESID 270 (L): HA 4.257 4.257 4.387 -0.130 RESID 270 (L): C 176.483 176.483 176.449 0.034 RESID 270 (L): CA 55.480 55.480 54.617 0.862 RESID 270 (L): CB 42.590 42.590 42.391 0.200 RESID 271 (E): N 126.436 126.436 119.856 6.580 RESID 271 (E): H 7.838 7.838 8.456 -0.618 RESID 272 (P): HA 4.192 4.192 4.614 -0.422 RESID 272 (P): CA 62.950 62.950 62.868 0.082 RESID 272 (P): CB 32.070 32.070 32.685 -0.615 RESID 273 (L): HA 4.341 4.341 4.723 -0.382 RESID 273 (L): CA 52.770 52.770 52.684 0.086 RESID 273 (L): CB 42.170 42.170 40.784 1.386 RESID 274 (P): HA 4.655 4.655 4.756 -0.101 RESID 274 (P): CA 61.260 61.260 61.393 -0.133 RESID 274 (P): CB 31.690 31.690 31.055 0.635 RESID 275 (P): HA 4.009 4.009 4.251 -0.242 RESID 275 (P): C 178.162 178.162 178.545 -0.383 RESID 275 (P): CA 65.720 65.720 65.413 0.307 RESID 275 (P): CB 32.200 32.200 31.806 0.394 RESID 276 (D): N 114.447 114.447 119.570 -5.123 RESID 276 (D): HA 4.180 4.180 4.430 -0.250 RESID 276 (D): C 178.655 178.655 178.290 0.365 RESID 276 (D): CA 56.420 56.420 57.224 -0.804 RESID 276 (D): CB 39.050 39.050 40.749 -1.699 RESID 276 (D): H 8.613 8.613 8.548 0.065 RESID 277 (L): N 121.135 121.135 120.089 1.046 RESID 277 (L): HA 4.161 4.161 4.111 0.050 RESID 277 (L): C 178.073 178.073 178.989 -0.916 RESID 277 (L): CA 56.440 56.440 57.387 -0.947 RESID 277 (L): CB 41.370 41.370 41.122 0.248 RESID 277 (L): H 7.165 7.165 7.533 -0.368 RESID 278 (R): N 120.370 120.370 119.913 0.457 RESID 278 (R): HA 3.526 3.526 3.858 -0.332 RESID 278 (R): C 177.804 177.804 178.215 -0.411 RESID 278 (R): CA 60.740 60.740 60.274 0.466 RESID 278 (R): CB 29.510 29.510 30.505 -0.995 RESID 278 (R): H 7.920 7.920 8.309 -0.389 RESID 279 (R): N 116.422 116.422 119.071 -2.649 RESID 279 (R): HA 4.004 4.004 4.277 -0.273 RESID 279 (R): C 178.935 178.935 178.589 0.346 RESID 279 (R): CA 58.570 58.570 58.865 -0.295 RESID 279 (R): CB 29.850 29.850 29.557 0.293 RESID 279 (R): H 7.866 7.866 7.944 -0.078 RESID 280 (A): N 122.185 122.185 123.334 -1.149 RESID 280 (A): HA 4.019 4.019 4.331 -0.312 RESID 280 (A): C 180.524 180.524 179.658 0.866 RESID 280 (A): CA 54.880 54.880 54.677 0.203 RESID 280 (A): CB 17.110 17.110 18.439 -1.329 RESID 280 (A): H 7.585 7.585 7.682 -0.097 RESID 281 (L): N 118.396 118.396 118.598 -0.202 RESID 281 (L): HA 3.685 3.685 3.641 0.044 RESID 281 (L): C 178.744 178.744 179.363 -0.619 RESID 281 (L): CA 57.980 57.980 57.787 0.193 RESID 281 (L): CB 40.260 40.260 41.572 -1.312 RESID 281 (L): H 7.871 7.871 7.695 0.176 RESID 282 (E): N 119.339 119.339 117.831 1.508 RESID 282 (E): HA 3.798 3.798 4.014 -0.216 RESID 282 (E): C 181.453 181.453 179.230 2.223 RESID 282 (E): CA 59.520 59.520 59.047 0.473 RESID 282 (E): CB 29.300 29.300 29.361 -0.061 RESID 282 (E): H 8.144 8.144 8.193 -0.049 RESID 283 (S): N 115.959 115.959 114.007 1.952 RESID 283 (S): HA 4.208 4.208 4.232 -0.024 RESID 283 (S): C 175.353 175.353 176.000 -0.647 RESID 283 (S): CA 61.420 61.420 60.618 0.802 RESID 283 (S): CB 62.680 62.680 62.969 -0.289 RESID 283 (S): H 8.221 8.221 7.768 0.453 RESID 284 (V): N 112.019 112.019 117.262 -5.243 RESID 284 (V): HA 4.569 4.569 3.895 0.674 RESID 284 (V): C 175.520 175.520 176.803 -1.283 RESID 284 (V): CA 60.210 60.210 63.711 -3.501 RESID 284 (V): CB 30.920 30.920 32.175 -1.255 RESID 284 (V): H 7.161 7.161 7.351 -0.190 RESID 285 (G): N 107.563 107.563 105.830 1.733 RESID 285 (G): C 173.987 173.987 173.947 0.040 RESID 285 (G): CA 46.030 46.030 44.475 1.555 RESID 285 (G): H 7.569 7.569 7.726 -0.157 RESID 286 (I): N 122.078 122.078 122.686 -0.608 RESID 286 (I): HA 3.915 3.915 3.975 -0.060 RESID 286 (I): C 173.103 173.103 174.657 -1.554 RESID 286 (I): CA 58.740 58.740 61.155 -2.415 RESID 286 (I): CB 37.080 37.080 37.498 -0.417 RESID 286 (I): H 7.763 7.763 7.846 -0.083 RESID 287 (N): N 124.693 124.693 127.468 -2.775 RESID 287 (N): HA 4.718 4.718 4.853 -0.135 RESID 287 (N): CA 50.100 50.100 50.919 -0.819 RESID 287 (N): CB 38.440 38.440 40.205 -1.764 RESID 287 (N): H 8.158 8.158 8.521 -0.363 RESID 288 (P): HA 4.194 4.194 4.196 -0.002 RESID 288 (P): C 175.039 175.039 176.677 -1.638 RESID 288 (P): CA 62.930 62.930 63.816 -0.886 RESID 288 (P): CB 31.450 31.450 31.800 -0.350 RESID 289 (F): N 120.797 120.797 118.744 2.053 RESID 289 (F): HA 4.554 4.554 4.463 0.091 RESID 289 (F): C 174.591 174.591 175.946 -1.355 RESID 289 (F): CA 57.910 57.910 58.215 -0.305 RESID 289 (F): CB 39.960 39.960 37.989 1.971 RESID 289 (F): H 7.737 7.737 7.718 0.019 RESID 290 (I): N 124.604 124.604 125.850 -1.246 RESID 290 (I): HA 4.158 4.158 4.545 -0.387 RESID 290 (I): CA 58.000 58.000 57.592 0.408 RESID 290 (I): CB 38.920 38.920 39.506 -0.586 RESID 290 (I): H 7.871 7.871 8.094 -0.223 RESID 291 (P): HA 4.192 4.192 4.670 -0.478 RESID 291 (P): C 176.640 176.640 177.443 -0.803 RESID 291 (P): CA 62.960 62.960 62.191 0.769 RESID 291 (P): CB 32.270 32.270 32.665 -0.395 RESID 292 (E): N 119.552 119.552 118.889 0.663 RESID 292 (E): HA 3.975 3.975 4.013 -0.038 RESID 292 (E): C 176.920 176.920 178.445 -1.525 RESID 292 (E): CA 57.640 57.640 58.743 -1.103 RESID 292 (E): CB 29.560 29.560 29.263 0.297 RESID 292 (E): H 8.505 8.505 8.799 -0.294 RESID 293 (E): N 117.664 117.664 119.210 -1.546 RESID 293 (E): HA 4.173 4.173 4.143 0.030 RESID 293 (E): C 176.181 176.181 177.572 -1.391 RESID 293 (E): CA 56.740 56.740 58.791 -2.051 RESID 293 (E): CB 29.920 29.920 28.901 1.018 RESID 293 (E): H 8.145 8.145 8.762 -0.617 RESID 294 (L): N 121.251 121.251 119.217 2.034 RESID 294 (L): HA 4.155 4.155 4.330 -0.175 RESID 294 (L): C 176.785 176.785 176.880 -0.095 RESID 294 (L): CA 55.430 55.430 55.256 0.174 RESID 294 (L): CB 42.040 42.040 42.432 -0.392 RESID 294 (L): H 7.874 7.874 7.599 0.275 RESID 295 (S): N 115.034 115.034 111.754 3.280 RESID 295 (S): HA 4.329 4.329 4.184 0.145 RESID 295 (S): C 174.558 174.558 174.219 0.339 RESID 295 (S): CA 58.150 58.150 59.623 -1.473 RESID 295 (S): CB 63.520 63.520 61.138 2.382 RESID 295 (S): H 8.073 8.073 7.984 0.089 RESID 296 (L): N 123.661 123.661 112.703 10.958 RESID 296 (L): HA 4.302 4.302 3.545 0.757 RESID 296 (L): C 176.920 176.920 175.624 1.296 RESID 296 (L): CA 55.230 55.230 55.872 -0.642 RESID 296 (L): CB 42.490 42.490 38.959 3.531 RESID 296 (L): H 7.993 7.993 8.257 -0.264 RESID 297 (V): N 118.129 118.129 117.636 0.493 RESID 297 (V): HA 3.906 3.906 4.070 -0.164 RESID 297 (V): C 175.688 175.688 177.516 -1.828 RESID 297 (V): CA 62.810 62.810 65.199 -2.389 RESID 297 (V): CB 32.310 32.310 32.214 0.096 RESID 297 (V): H 7.778 7.778 7.556 0.222 RESID 298 (D): N 121.455 121.455 119.565 1.890 RESID 298 (D): HA 4.574 4.574 4.682 -0.108 RESID 298 (D): C 175.017 175.017 175.496 -0.479 RESID 298 (D): CA 53.950 53.950 54.099 -0.149 RESID 298 (D): CB 40.950 40.950 40.871 0.079 RESID 298 (D): H 8.175 8.175 7.877 0.298 RESID 299 (H): N 122.309 122.309 114.709 7.600 RESID 299 (H): HA 4.576 4.576 4.780 -0.204 RESID 299 (H): CA 56.230 56.230 52.807 3.423 RESID 299 (H): CB 32.730 32.730 30.287 2.443 RESID 299 (H): H 7.869 7.869 7.975 -0.106 RESID 300 (P): HA 4.288 4.288 4.240 0.048 RESID 300 (P): CA 65.570 65.570 64.516 1.054 RESID 300 (P): CB 32.610 32.610 31.934 0.676 RESID 301 (V): HA 3.687 3.687 3.716 -0.029 RESID 301 (V): C 177.457 177.457 177.362 0.095 RESID 301 (V): CA 66.340 66.340 64.443 1.897 RESID 301 (V): CB 31.250 31.250 31.140 0.110 RESID 302 (L): N 121.989 121.989 121.975 0.014 RESID 302 (L): HA 4.102 4.102 3.658 0.444 RESID 302 (L): C 179.953 179.953 178.137 1.816 RESID 302 (L): CA 57.890 57.890 58.439 -0.549 RESID 302 (L): CB 40.690 40.690 41.678 -0.988 RESID 302 (L): H 7.441 7.441 7.295 0.146 RESID 303 (N): N 119.534 119.534 116.943 2.591 RESID 303 (N): HA 4.403 4.403 4.390 0.013 RESID 303 (N): C 178.028 178.028 177.699 0.329 RESID 303 (N): CA 56.270 56.270 55.826 0.444 RESID 303 (N): CB 38.260 38.260 37.770 0.490 RESID 303 (N): H 8.263 8.263 8.013 0.250 RESID 304 (F): N 121.562 121.562 121.506 0.056 RESID 304 (F): HA 4.007 4.007 4.033 -0.026 RESID 304 (F): C 176.013 176.013 177.151 -1.138 RESID 304 (F): CA 61.860 61.860 61.366 0.494 RESID 304 (F): CB 39.280 39.280 39.102 0.178 RESID 304 (F): H 8.254 8.254 7.535 0.719 RESID 305 (S): N 113.336 113.336 115.026 -1.690 RESID 305 (S): HA 3.800 3.800 3.878 -0.078 RESID 305 (S): C 176.942 176.942 176.754 0.188 RESID 305 (S): CA 61.340 61.340 61.768 -0.428 RESID 305 (S): CB 63.100 63.100 63.096 0.004 RESID 305 (S): H 8.394 8.394 8.260 0.134 RESID 306 (A): N 122.185 122.185 123.379 -1.194 RESID 306 (A): HA 4.100 4.100 3.995 0.105 RESID 306 (A): C 180.211 180.211 179.124 1.087 RESID 306 (A): CA 55.180 55.180 55.064 0.116 RESID 306 (A): CB 17.800 17.800 18.110 -0.310 RESID 306 (A): H 7.969 7.969 7.850 0.119 RESID 307 (A): N 121.687 121.687 120.711 0.976 RESID 307 (A): HA 3.894 3.894 4.040 -0.146 RESID 307 (A): C 180.188 180.188 179.520 0.668 RESID 307 (A): CA 54.790 54.790 54.643 0.147 RESID 307 (A): CB 18.730 18.730 18.323 0.407 RESID 307 (A): H 7.654 7.654 7.757 -0.103 RESID 308 (L): N 122.140 122.140 120.274 1.866 RESID 308 (L): HA 3.726 3.726 3.868 -0.142 RESID 308 (L): C 177.737 177.737 177.794 -0.057 RESID 308 (L): CA 57.560 57.560 57.621 -0.061 RESID 308 (L): CB 41.140 41.140 41.536 -0.396 RESID 308 (L): H 8.430 8.430 7.713 0.717 RESID 309 (N): N 117.470 117.470 117.185 0.285 RESID 309 (N): HA 4.127 4.127 4.358 -0.231 RESID 309 (N): C 178.061 178.061 177.707 0.354 RESID 309 (N): CA 56.770 56.770 56.067 0.703 RESID 309 (N): CB 38.260 38.260 38.087 0.173 RESID 309 (N): H 8.169 8.169 8.328 -0.159 RESID 310 (R): N 119.250 119.250 119.653 -0.403 RESID 310 (R): HA 3.971 3.971 4.052 -0.081 RESID 310 (R): C 178.666 178.666 178.435 0.231 RESID 310 (R): CA 59.330 59.330 58.567 0.763 RESID 310 (R): CB 30.050 30.050 29.717 0.333 RESID 310 (R): H 7.760 7.760 7.961 -0.201 RESID 311 (M): N 120.530 120.530 120.935 -0.405 RESID 311 (M): HA 3.964 3.964 4.159 -0.195 RESID 311 (M): C 178.834 178.834 178.056 0.778 RESID 311 (M): CA 58.970 58.970 58.953 0.017 RESID 311 (M): CB 32.570 32.570 32.771 -0.201 RESID 311 (M): H 7.990 7.990 7.712 0.278 RESID 312 (L): N 118.405 118.405 117.906 0.499 RESID 312 (L): HA 4.030 4.030 4.070 -0.040 RESID 312 (L): C 178.699 178.699 178.935 -0.236 RESID 312 (L): CA 56.610 56.610 56.906 -0.296 RESID 312 (L): CB 41.180 41.180 41.183 -0.003 RESID 312 (L): H 7.981 7.981 7.881 0.100 RESID 313 (A): N 122.078 122.078 122.513 -0.435 RESID 313 (A): HA 4.168 4.168 4.110 0.058 RESID 313 (A): C 178.912 178.912 178.593 0.319 RESID 313 (A): CA 53.950 53.950 54.509 -0.559 RESID 313 (A): CB 18.350 18.350 18.475 -0.125 RESID 313 (A): H 7.765 7.765 7.895 -0.130 RESID 314 (S): N 112.775 112.775 112.952 -0.177 RESID 314 (S): HA 4.329 4.329 4.228 0.101 RESID 314 (S): C 174.770 174.770 176.323 -1.553 RESID 314 (S): CA 59.200 59.200 60.573 -1.373 RESID 314 (S): CB 63.340 63.340 63.232 0.108 RESID 314 (S): H 7.683 7.683 7.747 -0.064 RESID 315 (R): N 121.464 121.464 119.506 1.958 RESID 315 (R): HA 4.244 4.244 4.203 0.041 RESID 315 (R): C 176.338 176.338 177.169 -0.831 RESID 315 (R): CA 56.710 56.710 58.187 -1.477 RESID 315 (R): CB 30.690 30.690 30.941 -0.251 RESID 315 (R): H 7.690 7.690 7.571 0.119 RESID 316 (Q): N 120.424 120.424 118.798 1.626 RESID 316 (Q): HA 4.321 4.321 4.584 -0.263 RESID 316 (Q): C 176.136 176.136 176.225 -0.089 RESID 316 (Q): CA 55.570 55.570 55.023 0.547 RESID 316 (Q): CB 29.390 29.390 28.645 0.745 RESID 316 (Q): H 8.111 8.111 7.815 0.296 RESID 317 (T): N 115.248 115.248 116.678 -1.430 RESID 317 (T): HA 4.345 4.345 4.130 0.215 RESID 317 (T): C 174.569 174.569 175.932 -1.363 RESID 317 (T): CA 61.590 61.590 64.538 -2.948 RESID 317 (T): CB 69.540 69.540 69.249 0.291 RESID 317 (T): H 8.150 8.150 8.534 -0.384 RESID 318 (T): N 116.359 116.359 115.612 0.747 RESID 318 (T): HA 4.389 4.389 3.938 0.451 RESID 318 (T): CA 61.590 61.590 63.945 -2.355 RESID 318 (T): CB 69.800 69.800 67.446 2.354 RESID 318 (T): H 8.148 8.148 8.462 -0.314 RESID 319 (T): HA 4.299 4.299 4.539 -0.240 RESID 319 (T): C 173.483 173.483 173.193 0.290 RESID 319 (T): CA 61.340 61.340 62.040 -0.700 RESID 319 (T): CB 69.590 69.590 71.131 -1.541 N HA C CA CB H RESID 223 (D): 1.314 0.098 -0.802 -1.125 0.592 0.590 RESID 224 (L): -3.857 0.153 -1.133 -1.577 -0.147 -0.241 RESID 225 (E): 1.493 0.063 -0.885 -1.558 0.359 -0.330 RESID 226 (S): 1.716 -0.151 -0.001 -0.334 0.034 0.166 RESID 227 (A): 1.395 -0.002 -0.685 -1.401 0.253 0.281 RESID 228 (R): 1.551 -0.026 -0.840 -1.071 0.314 -0.230 RESID 229 (L): 3.615 -0.146 -0.441 -1.203 0.884 0.503 RESID 230 (A): 2.429 0.130 -0.791 -1.069 1.025 0.390 RESID 231 (S): 0.085 0.004 -1.149 -1.698 0.337 0.106 RESID 232 (A): 2.312 -0.184 -0.222 0.386 0.408 0.338 RESID 233 (A): -1.179 0.237 0.660 -0.180 -0.376 0.571 RESID 234 (R): 1.378 0.216 ----- 0.595 2.721 -0.284 RESID 236 (N): ----- -0.382 ----- 0.624 -2.569 ----- RESID 239 (A): 3.083 -0.126 0.309 -0.246 -0.305 -0.152 RESID 240 (N): -0.180 0.127 -0.249 -1.230 -0.386 0.433 RESID 241 (Q): 2.593 -0.199 0.540 -0.867 0.284 0.403 RESID 242 (T): 1.727 -0.251 -1.131 -1.026 -0.035 0.718 RESID 243 (N): 0.227 -0.101 0.813 -0.320 -0.399 0.419 RESID 244 (E): -0.168 0.073 -0.043 -0.968 -0.414 -0.381 RESID 245 (A): 0.170 0.005 -0.348 0.295 -0.396 0.306 RESID 246 (L): -2.102 -0.012 0.329 0.191 -0.003 0.146 RESID 247 (R): 4.072 -0.111 0.093 0.875 0.424 0.120 RESID 248 (R): -0.065 -0.108 -0.156 0.059 0.102 0.152 RESID 249 (L): -1.539 -0.258 -0.165 -0.025 0.201 0.025 RESID 250 (T): 0.753 -0.253 2.642 1.292 -0.192 0.163 RESID 251 (Q): 5.168 -0.263 0.050 1.213 -0.314 0.562 RESID 252 (E): 0.313 -0.105 -0.418 -0.102 -0.648 -0.148 RESID 253 (G): -0.906 ----- 0.577 0.809 ----- -0.090 RESID 254 (V): -3.044 -0.437 -0.179 0.961 0.709 -0.388 RESID 255 (D): -2.202 -0.111 -1.337 -0.731 -2.801 -0.250 RESID 256 (M): 3.608 0.200 0.385 -3.104 -1.430 -0.128 RESID 257 (E): 1.716 0.049 -0.173 -0.155 -0.394 -0.088 RESID 258 (R): 3.736 -0.180 0.661 1.198 -0.251 -0.041 RESID 259 (L): -1.319 -0.093 0.138 0.109 -0.955 -0.020 RESID 260 (R): 1.962 -0.177 0.883 0.730 -0.745 0.322 RESID 261 (T): 0.795 -0.102 0.835 -0.472 -0.066 0.429 RESID 262 (S): 2.312 -0.249 0.740 2.476 0.081 0.769 RESID 263 (L): 1.720 -0.254 -0.354 0.585 0.199 0.736 RESID 264 (G): 0.430 ----- 0.157 0.864 ----- -0.151 RESID 265 (R): -2.733 0.059 1.501 0.105 0.218 -0.209 RESID 266 (Y): 4.093 ----- ----- ----- 0.440 0.587 RESID 267 (I): ----- -0.388 ----- 1.702 -0.144 ----- RESID 270 (L): ----- -0.130 0.034 0.862 0.200 ----- RESID 271 (E): 6.580 ----- ----- ----- ----- -0.618 RESID 272 (P): ----- -0.422 ----- 0.082 -0.615 ----- RESID 273 (L): ----- -0.382 ----- 0.086 1.386 ----- RESID 274 (P): ----- -0.101 ----- -0.133 0.635 ----- RESID 275 (P): ----- -0.242 -0.383 0.307 0.394 ----- RESID 276 (D): -5.123 -0.250 0.365 -0.804 -1.699 0.065 RESID 277 (L): 1.046 0.050 -0.916 -0.947 0.248 -0.368 RESID 278 (R): 0.457 -0.332 -0.411 0.466 -0.995 -0.389 RESID 279 (R): -2.649 -0.273 0.346 -0.295 0.293 -0.078 RESID 280 (A): -1.149 -0.312 0.866 0.203 -1.329 -0.097 RESID 281 (L): -0.202 0.044 -0.619 0.193 -1.312 0.176 RESID 282 (E): 1.508 -0.216 2.223 0.473 -0.061 -0.049 RESID 283 (S): 1.952 -0.024 -0.647 0.802 -0.289 0.453 RESID 284 (V): -5.243 0.674 -1.283 -3.501 -1.255 -0.190 RESID 285 (G): 1.733 ----- 0.040 1.555 ----- -0.157 RESID 286 (I): -0.608 -0.060 -1.554 -2.415 -0.417 -0.083 RESID 287 (N): -2.775 -0.135 ----- -0.819 -1.764 -0.363 RESID 288 (P): ----- -0.002 -1.638 -0.886 -0.350 ----- RESID 289 (F): 2.053 0.091 -1.355 -0.305 1.971 0.019 RESID 290 (I): -1.246 -0.387 ----- 0.408 -0.586 -0.223 RESID 291 (P): ----- -0.478 -0.803 0.769 -0.395 ----- RESID 292 (E): 0.663 -0.038 -1.525 -1.103 0.297 -0.294 RESID 293 (E): -1.546 0.030 -1.391 -2.051 1.018 -0.617 RESID 294 (L): 2.034 -0.175 -0.095 0.174 -0.392 0.275 RESID 295 (S): 3.280 0.145 0.339 -1.473 2.382 0.089 RESID 296 (L): 10.958 0.757 1.296 -0.642 3.531 -0.264 RESID 297 (V): 0.493 -0.164 -1.828 -2.389 0.096 0.222 RESID 298 (D): 1.890 -0.108 -0.479 -0.149 0.079 0.298 RESID 299 (H): 7.600 -0.204 ----- 3.423 2.443 -0.106 RESID 300 (P): ----- 0.048 ----- 1.054 0.676 ----- RESID 301 (V): ----- -0.029 0.095 1.897 0.110 ----- RESID 302 (L): 0.014 0.444 1.816 -0.549 -0.988 0.146 RESID 303 (N): 2.591 0.013 0.329 0.444 0.490 0.250 RESID 304 (F): 0.056 -0.026 -1.138 0.494 0.178 0.719 RESID 305 (S): -1.690 -0.078 0.188 -0.428 0.004 0.134 RESID 306 (A): -1.194 0.105 1.087 0.116 -0.310 0.119 RESID 307 (A): 0.976 -0.146 0.668 0.147 0.407 -0.103 RESID 308 (L): 1.866 -0.142 -0.057 -0.061 -0.396 0.717 RESID 309 (N): 0.285 -0.231 0.354 0.703 0.173 -0.159 RESID 310 (R): -0.403 -0.081 0.231 0.763 0.333 -0.201 RESID 311 (M): -0.405 -0.195 0.778 0.017 -0.201 0.278 RESID 312 (L): 0.499 -0.040 -0.236 -0.296 -0.003 0.100 RESID 313 (A): -0.435 0.058 0.319 -0.559 -0.125 -0.130 RESID 314 (S): -0.177 0.101 -1.553 -1.373 0.108 -0.064 RESID 315 (R): 1.958 0.041 -0.831 -1.477 -0.251 0.119 RESID 316 (Q): 1.626 -0.263 -0.089 0.547 0.745 0.296 RESID 317 (T): -1.430 0.215 -1.363 -2.948 0.291 -0.384 RESID 318 (T): 0.747 0.451 ----- -2.355 2.354 -0.314 RESID 319 (T): ----- -0.240 0.290 -0.700 -1.541 ----- DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 80 Average Difference: -0.788 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 94 Average Difference: 0.055 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 80 Average Difference: 0.107 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 91 Average Difference: 0.194 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 89 Average Difference: -0.031 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 80 Average Difference: -0.067 +/- 0.332 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.543 -0.287 RESID 222 (L): C 176.864 176.864 176.964 -0.100 RESID 222 (L): CA 55.050 55.050 54.382 0.668 RESID 222 (L): CB 42.680 42.680 42.435 0.245 RESID 223 (D): N 121.722 121.722 124.150 -2.428 RESID 223 (D): HA 4.513 4.513 4.665 -0.152 RESID 223 (D): C 176.282 176.282 176.558 -0.276 RESID 223 (D): CA 54.020 54.020 53.375 0.645 RESID 223 (D): CB 40.810 40.810 41.455 -0.645 RESID 223 (D): H 8.410 8.410 8.786 -0.376 RESID 224 (L): N 122.932 122.932 120.717 2.215 RESID 224 (L): HA 4.129 4.129 3.841 0.288 RESID 224 (L): C 176.942 176.942 178.544 -1.602 RESID 224 (L): CA 56.060 56.060 57.594 -1.534 RESID 224 (L): CB 42.040 42.040 41.792 0.248 RESID 224 (L): H 8.234 8.234 7.911 0.323 RESID 225 (E): N 120.486 120.486 117.301 3.185 RESID 225 (E): HA 4.112 4.112 3.989 0.123 RESID 225 (E): C 177.905 177.905 178.867 -0.962 RESID 225 (E): CA 57.800 57.800 59.084 -1.284 RESID 225 (E): CB 29.460 29.460 29.081 0.379 RESID 225 (E): H 8.335 8.335 8.544 -0.209 RESID 226 (S): N 115.684 115.684 114.802 0.882 RESID 226 (S): HA 4.163 4.163 4.341 -0.178 RESID 226 (S): C 175.778 175.778 175.895 -0.117 RESID 226 (S): CA 60.230 60.230 59.863 0.367 RESID 226 (S): CB 62.810 62.810 63.057 -0.247 RESID 226 (S): H 8.130 8.130 7.740 0.390 RESID 227 (A): N 125.102 125.102 124.432 0.670 RESID 227 (A): HA 4.163 4.163 4.231 -0.068 RESID 227 (A): C 178.823 178.823 179.162 -0.339 RESID 227 (A): CA 53.480 53.480 54.424 -0.944 RESID 227 (A): CB 18.770 18.770 18.967 -0.197 RESID 227 (A): H 8.022 8.022 7.705 0.317 RESID 228 (R): N 119.632 119.632 118.567 1.065 RESID 228 (R): HA 4.095 4.095 4.074 0.021 RESID 228 (R): C 177.692 177.692 178.396 -0.704 RESID 228 (R): CA 57.810 57.810 59.016 -1.206 RESID 228 (R): CB 30.250 30.250 29.728 0.522 RESID 228 (R): H 7.973 7.973 8.177 -0.204 RESID 229 (L): N 121.571 121.571 117.482 4.089 RESID 229 (L): HA 4.139 4.139 4.261 -0.122 RESID 229 (L): C 178.207 178.207 178.522 -0.315 RESID 229 (L): CA 56.370 56.370 57.608 -1.238 RESID 229 (L): CB 41.910 41.910 40.865 1.045 RESID 229 (L): H 7.973 7.973 7.850 0.123 RESID 230 (A): N 123.457 123.457 122.143 1.314 RESID 230 (A): HA 4.163 4.163 4.083 0.080 RESID 230 (A): C 178.767 178.767 179.735 -0.968 RESID 230 (A): CA 53.750 53.750 54.912 -1.162 RESID 230 (A): CB 18.930 18.930 18.071 0.859 RESID 230 (A): H 8.033 8.033 7.576 0.457 RESID 231 (S): N 113.967 113.967 114.699 -0.732 RESID 231 (S): HA 4.223 4.223 4.115 0.108 RESID 231 (S): C 175.129 175.129 175.754 -0.625 RESID 231 (S): CA 59.200 59.200 61.856 -2.656 RESID 231 (S): CB 63.420 63.420 63.177 0.243 RESID 231 (S): H 7.993 7.993 7.817 0.176 RESID 232 (A): N 124.915 124.915 121.475 3.440 RESID 232 (A): HA 4.161 4.161 4.192 -0.031 RESID 232 (A): C 177.994 177.994 179.510 -1.516 RESID 232 (A): CA 53.580 53.580 53.896 -0.316 RESID 232 (A): CB 19.000 19.000 18.641 0.359 RESID 232 (A): H 7.991 7.991 7.740 0.251 RESID 233 (A): N 121.669 121.669 121.605 0.064 RESID 233 (A): HA 4.160 4.160 4.136 0.024 RESID 233 (A): C 178.229 178.229 178.560 -0.331 RESID 233 (A): CA 52.820 52.820 53.996 -1.176 RESID 233 (A): CB 18.710 18.710 18.875 -0.165 RESID 233 (A): H 7.905 7.905 7.470 0.435 RESID 234 (R): N 119.036 119.036 116.861 2.175 RESID 234 (R): HA 4.136 4.136 4.451 -0.315 RESID 234 (R): CA 56.680 56.680 55.267 1.413 RESID 234 (R): CB 30.300 30.300 29.414 0.886 RESID 234 (R): H 7.919 7.919 7.409 0.510 RESID 236 (N): HA 4.564 4.564 4.490 0.074 RESID 236 (N): CA 53.300 53.300 53.580 -0.280 RESID 236 (N): CB 38.760 38.760 36.699 2.061 RESID 239 (A): N 125.624 125.624 125.066 0.558 RESID 239 (A): HA 4.168 4.168 4.284 -0.116 RESID 239 (A): C 178.666 178.666 178.908 -0.242 RESID 239 (A): CA 53.790 53.790 54.209 -0.419 RESID 239 (A): CB 18.420 18.420 18.893 -0.473 RESID 239 (A): H 8.377 8.377 8.637 -0.260 RESID 240 (N): N 117.059 117.059 116.339 0.720 RESID 240 (N): HA 4.497 4.497 4.435 0.062 RESID 240 (N): C 176.920 176.920 177.400 -0.480 RESID 240 (N): CA 55.100 55.100 56.144 -1.044 RESID 240 (N): CB 38.200 38.200 38.290 -0.090 RESID 240 (N): H 8.260 8.260 8.673 -0.413 RESID 241 (Q): N 120.699 120.699 117.807 2.892 RESID 241 (Q): HA 4.081 4.081 4.401 -0.320 RESID 241 (Q): C 178.565 178.565 178.650 -0.085 RESID 241 (Q): CA 58.480 58.480 58.713 -0.233 RESID 241 (Q): CB 28.580 28.580 28.699 -0.119 RESID 241 (Q): H 8.251 8.251 7.691 0.560 RESID 242 (T): N 117.752 117.752 117.102 0.650 RESID 242 (T): HA 3.908 3.908 4.086 -0.178 RESID 242 (T): C 175.330 175.330 176.232 -0.902 RESID 242 (T): CA 66.630 66.630 67.626 -0.996 RESID 242 (T): CB 68.500 68.500 68.566 -0.065 RESID 242 (T): H 8.216 8.216 7.504 0.712 RESID 243 (N): N 119.988 119.988 119.728 0.260 RESID 243 (N): HA 4.350 4.350 4.426 -0.076 RESID 243 (N): C 178.028 178.028 177.267 0.761 RESID 243 (N): CA 56.220 56.220 56.873 -0.653 RESID 243 (N): CB 38.000 38.000 38.447 -0.447 RESID 243 (N): H 8.288 8.288 7.715 0.573 RESID 244 (E): N 121.438 121.438 121.364 0.074 RESID 244 (E): HA 4.117 4.117 3.995 0.122 RESID 244 (E): C 178.218 178.218 178.375 -0.157 RESID 244 (E): CA 58.720 58.720 59.672 -0.952 RESID 244 (E): CB 29.250 29.250 29.650 -0.400 RESID 244 (E): H 8.210 8.210 8.422 -0.212 RESID 245 (A): N 122.967 122.967 122.445 0.522 RESID 245 (A): HA 4.047 4.047 4.034 0.013 RESID 245 (A): C 179.483 179.483 179.800 -0.317 RESID 245 (A): CA 55.630 55.630 55.262 0.368 RESID 245 (A): CB 18.150 18.150 18.562 -0.412 RESID 245 (A): H 7.991 7.991 7.731 0.260 RESID 246 (L): N 116.564 116.564 119.052 -2.488 RESID 246 (L): HA 3.920 3.920 3.930 -0.010 RESID 246 (L): C 179.673 179.673 179.262 0.411 RESID 246 (L): CA 58.090 58.090 57.974 0.116 RESID 246 (L): CB 41.550 41.550 41.608 -0.058 RESID 246 (L): H 8.094 8.094 8.107 -0.013 RESID 247 (R): N 121.313 121.313 117.393 3.920 RESID 247 (R): HA 3.932 3.932 4.012 -0.080 RESID 247 (R): C 178.979 178.979 178.797 0.182 RESID 247 (R): CA 59.720 59.720 59.071 0.649 RESID 247 (R): CB 30.100 30.100 29.696 0.404 RESID 247 (R): H 8.065 8.065 7.943 0.122 RESID 248 (R): N 120.157 120.157 120.118 0.039 RESID 248 (R): HA 3.934 3.934 4.059 -0.125 RESID 248 (R): C 178.811 178.811 179.108 -0.297 RESID 248 (R): CA 59.470 59.470 59.303 0.167 RESID 248 (R): CB 30.100 30.100 29.991 0.109 RESID 248 (R): H 8.394 8.394 8.136 0.258 RESID 249 (L): N 117.791 117.791 118.991 -1.200 RESID 249 (L): HA 3.899 3.899 4.052 -0.153 RESID 249 (L): C 178.722 178.722 178.648 0.074 RESID 249 (L): CA 57.930 57.930 58.076 -0.146 RESID 249 (L): CB 41.670 41.670 41.411 0.259 RESID 249 (L): H 8.216 8.216 8.499 -0.283 RESID 250 (T): N 114.180 114.180 113.748 0.432 RESID 250 (T): HA 3.995 3.995 4.334 -0.339 RESID 250 (T): C 178.990 178.990 176.529 2.461 RESID 250 (T): CA 66.700 66.700 65.775 0.925 RESID 250 (T): CB 68.670 68.670 68.611 0.059 RESID 250 (T): H 7.837 7.837 7.843 -0.006 RESID 251 (Q): N 123.351 123.351 118.051 5.300 RESID 251 (Q): HA 4.000 4.000 4.260 -0.260 RESID 251 (Q): C 177.658 177.658 177.712 -0.054 RESID 251 (Q): CA 58.420 58.420 57.081 1.339 RESID 251 (Q): CB 28.430 28.430 28.634 -0.204 RESID 251 (Q): H 8.213 8.213 7.759 0.454 RESID 252 (E): N 117.329 117.329 117.773 -0.444 RESID 252 (E): HA 4.172 4.172 4.233 -0.061 RESID 252 (E): C 176.964 176.964 177.720 -0.756 RESID 252 (E): CA 56.490 56.490 57.299 -0.809 RESID 252 (E): CB 29.430 29.430 30.204 -0.774 RESID 252 (E): H 7.880 7.880 8.075 -0.195 RESID 253 (G): N 106.318 106.318 106.170 0.148 RESID 253 (G): C 174.838 174.838 174.066 0.772 RESID 253 (G): CA 45.670 45.670 44.603 1.067 RESID 253 (G): H 7.658 7.658 7.827 -0.169 RESID 254 (V): N 121.793 121.793 124.768 -2.975 RESID 254 (V): HA 3.540 3.540 3.961 -0.421 RESID 254 (V): C 175.039 175.039 174.860 0.179 RESID 254 (V): CA 63.390 63.390 62.829 0.561 RESID 254 (V): CB 31.680 31.680 31.656 0.024 RESID 254 (V): H 7.388 7.388 7.988 -0.600 RESID 255 (D): N 125.624 125.624 129.490 -3.866 RESID 255 (D): HA 4.480 4.480 4.619 -0.139 RESID 255 (D): C 176.248 176.248 177.521 -1.273 RESID 255 (D): CA 53.500 53.500 55.056 -1.556 RESID 255 (D): CB 40.080 40.080 42.122 -2.042 RESID 255 (D): H 8.388 8.388 8.620 -0.232 RESID 256 (M): N 127.494 127.494 123.199 4.295 RESID 256 (M): HA 4.304 4.304 4.048 0.256 RESID 256 (M): C 178.576 178.576 177.921 0.655 RESID 256 (M): CA 56.190 56.190 59.961 -3.771 RESID 256 (M): CB 30.870 30.870 31.930 -1.060 RESID 256 (M): H 8.491 8.491 8.686 -0.195 RESID 257 (E): N 120.486 120.486 118.269 2.217 RESID 257 (E): HA 4.139 4.139 3.996 0.143 RESID 257 (E): C 178.990 178.990 178.974 0.016 RESID 257 (E): CA 58.930 58.930 59.723 -0.793 RESID 257 (E): CB 29.020 29.020 29.265 -0.245 RESID 257 (E): H 8.029 8.029 8.807 -0.778 RESID 258 (R): N 122.950 122.950 118.988 3.962 RESID 258 (R): HA 4.004 4.004 4.139 -0.135 RESID 258 (R): C 179.617 179.617 178.983 0.634 RESID 258 (R): CA 58.650 58.650 58.053 0.597 RESID 258 (R): CB 29.320 29.320 29.427 -0.107 RESID 258 (R): H 7.819 7.819 7.503 0.316 RESID 259 (L): N 120.727 120.727 121.827 -1.100 RESID 259 (L): HA 3.997 3.997 4.060 -0.063 RESID 259 (L): C 178.408 178.408 178.352 0.056 RESID 259 (L): CA 58.290 58.290 58.034 0.256 RESID 259 (L): CB 40.720 40.720 41.595 -0.875 RESID 259 (L): H 8.372 8.372 8.527 -0.155 RESID 260 (R): N 120.494 120.494 118.578 1.916 RESID 260 (R): HA 3.803 3.803 3.886 -0.083 RESID 260 (R): C 179.561 179.561 178.580 0.981 RESID 260 (R): CA 60.510 60.510 60.115 0.395 RESID 260 (R): CB 29.300 29.300 30.131 -0.832 RESID 260 (R): H 8.342 8.342 7.982 0.360 RESID 261 (T): N 116.902 116.902 116.315 0.587 RESID 261 (T): HA 3.891 3.891 3.998 -0.107 RESID 261 (T): C 177.647 177.647 177.046 0.601 RESID 261 (T): CA 66.210 66.210 66.548 -0.338 RESID 261 (T): CB 68.600 68.600 68.618 -0.018 RESID 261 (T): H 8.530 8.530 7.979 0.551 RESID 262 (S): N 119.054 119.054 117.631 1.423 RESID 262 (S): HA 4.095 4.095 4.237 -0.142 RESID 262 (S): C 177.188 177.188 176.316 0.872 RESID 262 (S): CA 63.230 63.230 62.349 0.881 RESID 262 (S): CB 62.900 62.900 63.002 -0.101 RESID 262 (S): H 8.645 8.645 7.961 0.684 RESID 263 (L): N 124.426 124.426 123.015 1.411 RESID 263 (L): HA 4.091 4.091 4.254 -0.163 RESID 263 (L): C 178.442 178.442 178.808 -0.366 RESID 263 (L): CA 58.180 58.180 57.334 0.846 RESID 263 (L): CB 41.650 41.650 41.422 0.229 RESID 263 (L): H 9.080 9.080 8.013 1.067 RESID 264 (G): N 106.114 106.114 105.724 0.390 RESID 264 (G): C 176.069 176.069 176.258 -0.189 RESID 264 (G): CA 47.700 47.700 46.861 0.839 RESID 264 (G): H 7.999 7.999 8.274 -0.275 RESID 265 (R): N 119.392 119.392 122.513 -3.121 RESID 265 (R): HA 4.091 4.091 4.024 0.067 RESID 265 (R): C 178.532 178.532 177.967 0.565 RESID 265 (R): CA 58.990 58.990 59.358 -0.368 RESID 265 (R): CB 30.530 30.530 30.162 0.368 RESID 265 (R): H 7.588 7.588 7.936 -0.348 RESID 266 (Y): N 122.734 122.734 119.767 2.967 RESID 266 (Y): CB 38.920 38.920 38.363 0.557 RESID 266 (Y): H 8.043 8.043 7.484 0.559 RESID 267 (I): HA 3.241 3.241 3.684 -0.443 RESID 267 (I): CA 65.030 65.030 63.141 1.889 RESID 267 (I): CB 38.060 38.060 38.496 -0.436 RESID 270 (L): HA 4.257 4.257 4.542 -0.285 RESID 270 (L): C 176.483 176.483 176.553 -0.070 RESID 270 (L): CA 55.480 55.480 53.851 1.629 RESID 270 (L): CB 42.590 42.590 42.660 -0.070 RESID 271 (E): N 126.436 126.436 120.334 6.102 RESID 271 (E): H 7.838 7.838 8.484 -0.646 RESID 272 (P): HA 4.192 4.192 4.648 -0.456 RESID 272 (P): CA 62.950 62.950 62.974 -0.024 RESID 272 (P): CB 32.070 32.070 32.592 -0.522 RESID 273 (L): HA 4.341 4.341 4.483 -0.142 RESID 273 (L): CA 52.770 52.770 52.684 0.086 RESID 273 (L): CB 42.170 42.170 40.028 2.142 RESID 274 (P): HA 4.655 4.655 4.710 -0.055 RESID 274 (P): CA 61.260 61.260 61.408 -0.148 RESID 274 (P): CB 31.690 31.690 31.205 0.485 RESID 275 (P): HA 4.009 4.009 4.206 -0.197 RESID 275 (P): C 178.162 178.162 178.468 -0.306 RESID 275 (P): CA 65.720 65.720 65.631 0.089 RESID 275 (P): CB 32.200 32.200 31.712 0.488 RESID 276 (D): N 114.447 114.447 118.871 -4.424 RESID 276 (D): HA 4.180 4.180 4.396 -0.216 RESID 276 (D): C 178.655 178.655 178.608 0.047 RESID 276 (D): CA 56.420 56.420 57.523 -1.103 RESID 276 (D): CB 39.050 39.050 40.272 -1.222 RESID 276 (D): H 8.613 8.613 8.796 -0.183 RESID 277 (L): N 121.135 121.135 119.695 1.440 RESID 277 (L): HA 4.161 4.161 4.207 -0.046 RESID 277 (L): C 178.073 178.073 179.005 -0.932 RESID 277 (L): CA 56.440 56.440 56.614 -0.174 RESID 277 (L): CB 41.370 41.370 41.266 0.104 RESID 277 (L): H 7.165 7.165 7.604 -0.439 RESID 278 (R): N 120.370 120.370 120.624 -0.254 RESID 278 (R): HA 3.526 3.526 3.888 -0.362 RESID 278 (R): C 177.804 177.804 178.433 -0.629 RESID 278 (R): CA 60.740 60.740 60.283 0.457 RESID 278 (R): CB 29.510 29.510 30.556 -1.046 RESID 278 (R): H 7.920 7.920 7.973 -0.053 RESID 279 (R): N 116.422 116.422 118.656 -2.234 RESID 279 (R): HA 4.004 4.004 4.119 -0.115 RESID 279 (R): C 178.935 178.935 178.482 0.453 RESID 279 (R): CA 58.570 58.570 58.904 -0.334 RESID 279 (R): CB 29.850 29.850 29.582 0.268 RESID 279 (R): H 7.866 7.866 8.086 -0.220 RESID 280 (A): N 122.185 122.185 123.189 -1.004 RESID 280 (A): HA 4.019 4.019 4.205 -0.186 RESID 280 (A): C 180.524 180.524 179.608 0.916 RESID 280 (A): CA 54.880 54.880 54.743 0.137 RESID 280 (A): CB 17.110 17.110 18.452 -1.342 RESID 280 (A): H 7.585 7.585 7.704 -0.119 RESID 281 (L): N 118.396 118.396 118.769 -0.373 RESID 281 (L): HA 3.685 3.685 3.655 0.030 RESID 281 (L): C 178.744 178.744 179.352 -0.608 RESID 281 (L): CA 57.980 57.980 57.760 0.220 RESID 281 (L): CB 40.260 40.260 41.649 -1.389 RESID 281 (L): H 7.871 7.871 7.753 0.118 RESID 282 (E): N 119.339 119.339 117.593 1.746 RESID 282 (E): HA 3.798 3.798 4.070 -0.272 RESID 282 (E): C 181.453 181.453 179.195 2.258 RESID 282 (E): CA 59.520 59.520 58.855 0.665 RESID 282 (E): CB 29.300 29.300 29.410 -0.110 RESID 282 (E): H 8.144 8.144 7.950 0.194 RESID 283 (S): N 115.959 115.959 114.139 1.820 RESID 283 (S): HA 4.208 4.208 4.298 -0.090 RESID 283 (S): C 175.353 175.353 175.896 -0.543 RESID 283 (S): CA 61.420 61.420 60.571 0.849 RESID 283 (S): CB 62.680 62.680 62.875 -0.195 RESID 283 (S): H 8.221 8.221 7.767 0.454 RESID 284 (V): N 112.019 112.019 118.223 -6.204 RESID 284 (V): HA 4.569 4.569 3.798 0.771 RESID 284 (V): C 175.520 175.520 176.977 -1.457 RESID 284 (V): CA 60.210 60.210 64.325 -4.115 RESID 284 (V): CB 30.920 30.920 32.317 -1.397 RESID 284 (V): H 7.161 7.161 7.411 -0.250 RESID 285 (G): N 107.563 107.563 105.875 1.688 RESID 285 (G): C 173.987 173.987 174.199 -0.212 RESID 285 (G): CA 46.030 46.030 44.578 1.452 RESID 285 (G): H 7.569 7.569 7.778 -0.209 RESID 286 (I): N 122.078 122.078 122.645 -0.567 RESID 286 (I): HA 3.915 3.915 4.008 -0.093 RESID 286 (I): C 173.103 173.103 174.814 -1.711 RESID 286 (I): CA 58.740 58.740 60.918 -2.178 RESID 286 (I): CB 37.080 37.080 38.223 -1.143 RESID 286 (I): H 7.763 7.763 7.844 -0.081 RESID 287 (N): N 124.693 124.693 127.372 -2.679 RESID 287 (N): HA 4.718 4.718 4.841 -0.123 RESID 287 (N): CA 50.100 50.100 50.716 -0.616 RESID 287 (N): CB 38.440 38.440 39.841 -1.401 RESID 287 (N): H 8.158 8.158 8.586 -0.428 RESID 288 (P): HA 4.194 4.194 4.011 0.183 RESID 288 (P): C 175.039 175.039 176.833 -1.794 RESID 288 (P): CA 62.930 62.930 64.156 -1.226 RESID 288 (P): CB 31.450 31.450 31.755 -0.305 RESID 289 (F): N 120.797 120.797 117.861 2.936 RESID 289 (F): HA 4.554 4.554 4.462 0.092 RESID 289 (F): C 174.591 174.591 176.145 -1.554 RESID 289 (F): CA 57.910 57.910 58.632 -0.722 RESID 289 (F): CB 39.960 39.960 37.595 2.365 RESID 289 (F): H 7.737 7.737 7.702 0.035 RESID 290 (I): N 124.604 124.604 127.234 -2.630 RESID 290 (I): HA 4.158 4.158 4.456 -0.298 RESID 290 (I): CA 58.000 58.000 57.688 0.312 RESID 290 (I): CB 38.920 38.920 39.591 -0.671 RESID 290 (I): H 7.871 7.871 8.433 -0.562 RESID 291 (P): HA 4.192 4.192 4.706 -0.514 RESID 291 (P): C 176.640 176.640 177.207 -0.567 RESID 291 (P): CA 62.960 62.960 62.222 0.738 RESID 291 (P): CB 32.270 32.270 32.656 -0.386 RESID 292 (E): N 119.552 119.552 118.683 0.869 RESID 292 (E): HA 3.975 3.975 4.007 -0.032 RESID 292 (E): C 176.920 176.920 177.840 -0.920 RESID 292 (E): CA 57.640 57.640 58.509 -0.869 RESID 292 (E): CB 29.560 29.560 29.022 0.538 RESID 292 (E): H 8.505 8.505 8.746 -0.241 RESID 293 (E): N 117.664 117.664 118.251 -0.587 RESID 293 (E): HA 4.173 4.173 4.144 0.029 RESID 293 (E): C 176.181 176.181 178.037 -1.856 RESID 293 (E): CA 56.740 56.740 58.354 -1.614 RESID 293 (E): CB 29.920 29.920 29.029 0.891 RESID 293 (E): H 8.145 8.145 8.497 -0.352 RESID 294 (L): N 121.251 121.251 119.985 1.266 RESID 294 (L): HA 4.155 4.155 4.276 -0.121 RESID 294 (L): C 176.785 176.785 176.877 -0.092 RESID 294 (L): CA 55.430 55.430 55.320 0.110 RESID 294 (L): CB 42.040 42.040 42.194 -0.154 RESID 294 (L): H 7.874 7.874 7.533 0.341 RESID 295 (S): N 115.034 115.034 111.769 3.265 RESID 295 (S): HA 4.329 4.329 4.180 0.149 RESID 295 (S): C 174.558 174.558 174.059 0.499 RESID 295 (S): CA 58.150 58.150 59.248 -1.098 RESID 295 (S): CB 63.520 63.520 61.685 1.835 RESID 295 (S): H 8.073 8.073 8.194 -0.121 RESID 296 (L): N 123.661 123.661 112.629 11.032 RESID 296 (L): HA 4.302 4.302 3.500 0.802 RESID 296 (L): C 176.920 176.920 175.391 1.529 RESID 296 (L): CA 55.230 55.230 55.988 -0.758 RESID 296 (L): CB 42.490 42.490 39.175 3.315 RESID 296 (L): H 7.993 7.993 8.040 -0.047 RESID 297 (V): N 118.129 118.129 117.449 0.680 RESID 297 (V): HA 3.906 3.906 3.939 -0.033 RESID 297 (V): C 175.688 175.688 176.766 -1.078 RESID 297 (V): CA 62.810 62.810 64.455 -1.645 RESID 297 (V): CB 32.310 32.310 32.388 -0.078 RESID 297 (V): H 7.778 7.778 7.493 0.285 RESID 298 (D): N 121.455 121.455 118.178 3.277 RESID 298 (D): HA 4.574 4.574 4.501 0.073 RESID 298 (D): C 175.017 175.017 175.827 -0.810 RESID 298 (D): CA 53.950 53.950 55.230 -1.280 RESID 298 (D): CB 40.950 40.950 41.428 -0.478 RESID 298 (D): H 8.175 8.175 7.537 0.638 RESID 299 (H): N 122.309 122.309 114.963 7.346 RESID 299 (H): HA 4.576 4.576 4.599 -0.023 RESID 299 (H): CA 56.230 56.230 53.652 2.578 RESID 299 (H): CB 32.730 32.730 29.815 2.915 RESID 299 (H): H 7.869 7.869 7.939 -0.070 RESID 300 (P): HA 4.288 4.288 4.354 -0.066 RESID 300 (P): CA 65.570 65.570 64.507 1.063 RESID 300 (P): CB 32.610 32.610 31.701 0.909 RESID 301 (V): HA 3.687 3.687 3.774 -0.087 RESID 301 (V): C 177.457 177.457 177.346 0.111 RESID 301 (V): CA 66.340 66.340 64.730 1.610 RESID 301 (V): CB 31.250 31.250 30.909 0.341 RESID 302 (L): N 121.989 121.989 121.413 0.576 RESID 302 (L): HA 4.102 4.102 3.878 0.224 RESID 302 (L): C 179.953 179.953 178.275 1.678 RESID 302 (L): CA 57.890 57.890 58.369 -0.479 RESID 302 (L): CB 40.690 40.690 41.513 -0.823 RESID 302 (L): H 7.441 7.441 7.468 -0.027 RESID 303 (N): N 119.534 119.534 117.616 1.918 RESID 303 (N): HA 4.403 4.403 4.369 0.034 RESID 303 (N): C 178.028 178.028 177.612 0.416 RESID 303 (N): CA 56.270 56.270 56.228 0.042 RESID 303 (N): CB 38.260 38.260 38.415 -0.155 RESID 303 (N): H 8.263 8.263 8.162 0.101 RESID 304 (F): N 121.562 121.562 120.409 1.153 RESID 304 (F): HA 4.007 4.007 4.117 -0.110 RESID 304 (F): C 176.013 176.013 177.174 -1.161 RESID 304 (F): CA 61.860 61.860 61.350 0.510 RESID 304 (F): CB 39.280 39.280 38.989 0.291 RESID 304 (F): H 8.254 8.254 7.655 0.599 RESID 305 (S): N 113.336 113.336 115.085 -1.749 RESID 305 (S): HA 3.800 3.800 3.889 -0.089 RESID 305 (S): C 176.942 176.942 176.454 0.488 RESID 305 (S): CA 61.340 61.340 61.892 -0.552 RESID 305 (S): CB 63.100 63.100 63.002 0.098 RESID 305 (S): H 8.394 8.394 8.141 0.253 RESID 306 (A): N 122.185 122.185 123.078 -0.893 RESID 306 (A): HA 4.100 4.100 3.982 0.118 RESID 306 (A): C 180.211 180.211 179.235 0.976 RESID 306 (A): CA 55.180 55.180 55.064 0.116 RESID 306 (A): CB 17.800 17.800 18.108 -0.308 RESID 306 (A): H 7.969 7.969 7.987 -0.018 RESID 307 (A): N 121.687 121.687 120.632 1.055 RESID 307 (A): HA 3.894 3.894 4.026 -0.132 RESID 307 (A): C 180.188 180.188 179.515 0.673 RESID 307 (A): CA 54.790 54.790 54.669 0.121 RESID 307 (A): CB 18.730 18.730 18.303 0.427 RESID 307 (A): H 7.654 7.654 7.647 0.007 RESID 308 (L): N 122.140 122.140 120.525 1.615 RESID 308 (L): HA 3.726 3.726 3.848 -0.122 RESID 308 (L): C 177.737 177.737 177.747 -0.010 RESID 308 (L): CA 57.560 57.560 57.687 -0.127 RESID 308 (L): CB 41.140 41.140 41.495 -0.355 RESID 308 (L): H 8.430 8.430 7.592 0.838 RESID 309 (N): N 117.470 117.470 116.311 1.159 RESID 309 (N): HA 4.127 4.127 4.378 -0.251 RESID 309 (N): C 178.061 178.061 177.641 0.420 RESID 309 (N): CA 56.770 56.770 55.961 0.809 RESID 309 (N): CB 38.260 38.260 38.326 -0.066 RESID 309 (N): H 8.169 8.169 8.212 -0.043 RESID 310 (R): N 119.250 119.250 119.684 -0.434 RESID 310 (R): HA 3.971 3.971 4.093 -0.122 RESID 310 (R): C 178.666 178.666 178.298 0.368 RESID 310 (R): CA 59.330 59.330 58.477 0.853 RESID 310 (R): CB 30.050 30.050 29.724 0.326 RESID 310 (R): H 7.760 7.760 8.020 -0.260 RESID 311 (M): N 120.530 120.530 121.060 -0.530 RESID 311 (M): HA 3.964 3.964 4.110 -0.146 RESID 311 (M): C 178.834 178.834 178.135 0.699 RESID 311 (M): CA 58.970 58.970 59.005 -0.035 RESID 311 (M): CB 32.570 32.570 32.655 -0.085 RESID 311 (M): H 7.990 7.990 7.732 0.258 RESID 312 (L): N 118.405 118.405 117.935 0.470 RESID 312 (L): HA 4.030 4.030 4.032 -0.002 RESID 312 (L): C 178.699 178.699 178.832 -0.133 RESID 312 (L): CA 56.610 56.610 57.205 -0.595 RESID 312 (L): CB 41.180 41.180 41.255 -0.076 RESID 312 (L): H 7.981 7.981 7.851 0.130 RESID 313 (A): N 122.078 122.078 121.716 0.362 RESID 313 (A): HA 4.168 4.168 4.053 0.115 RESID 313 (A): C 178.912 178.912 179.217 -0.305 RESID 313 (A): CA 53.950 53.950 55.051 -1.101 RESID 313 (A): CB 18.350 18.350 18.026 0.324 RESID 313 (A): H 7.765 7.765 8.005 -0.240 RESID 314 (S): N 112.775 112.775 113.015 -0.240 RESID 314 (S): HA 4.329 4.329 4.300 0.029 RESID 314 (S): C 174.770 174.770 176.245 -1.475 RESID 314 (S): CA 59.200 59.200 60.128 -0.928 RESID 314 (S): CB 63.340 63.340 63.020 0.320 RESID 314 (S): H 7.683 7.683 7.743 -0.060 RESID 315 (R): N 121.464 121.464 120.163 1.301 RESID 315 (R): HA 4.244 4.244 4.224 0.020 RESID 315 (R): C 176.338 176.338 177.100 -0.762 RESID 315 (R): CA 56.710 56.710 57.990 -1.280 RESID 315 (R): CB 30.690 30.690 30.862 -0.172 RESID 315 (R): H 7.690 7.690 7.518 0.172 RESID 316 (Q): N 120.424 120.424 119.217 1.207 RESID 316 (Q): HA 4.321 4.321 4.379 -0.058 RESID 316 (Q): C 176.136 176.136 175.542 0.594 RESID 316 (Q): CA 55.570 55.570 55.506 0.064 RESID 316 (Q): CB 29.390 29.390 29.320 0.070 RESID 316 (Q): H 8.111 8.111 7.816 0.295 RESID 317 (T): N 115.248 115.248 116.219 -0.971 RESID 317 (T): HA 4.345 4.345 4.291 0.054 RESID 317 (T): C 174.569 174.569 175.466 -0.897 RESID 317 (T): CA 61.590 61.590 61.867 -0.277 RESID 317 (T): CB 69.540 69.540 67.971 1.569 RESID 317 (T): H 8.150 8.150 8.525 -0.375 RESID 318 (T): N 116.359 116.359 120.233 -3.874 RESID 318 (T): HA 4.389 4.389 4.293 0.096 RESID 318 (T): CA 61.590 61.590 62.383 -0.793 RESID 318 (T): CB 69.800 69.800 68.467 1.333 RESID 318 (T): H 8.148 8.148 8.198 -0.050 RESID 319 (T): HA 4.299 4.299 4.477 -0.178 RESID 319 (T): C 173.483 173.483 174.435 -0.952 RESID 319 (T): CA 61.340 61.340 62.054 -0.714 RESID 319 (T): CB 69.590 69.590 69.904 -0.315 N HA C CA CB H RESID 223 (D): -2.428 -0.152 -0.276 0.645 -0.645 -0.376 RESID 224 (L): 2.215 0.288 -1.602 -1.534 0.248 0.323 RESID 225 (E): 3.185 0.123 -0.962 -1.284 0.379 -0.209 RESID 226 (S): 0.882 -0.178 -0.117 0.367 -0.247 0.390 RESID 227 (A): 0.670 -0.068 -0.339 -0.944 -0.197 0.317 RESID 228 (R): 1.065 0.021 -0.704 -1.206 0.522 -0.204 RESID 229 (L): 4.089 -0.122 -0.315 -1.238 1.045 0.123 RESID 230 (A): 1.314 0.080 -0.968 -1.162 0.859 0.457 RESID 231 (S): -0.732 0.108 -0.625 -2.656 0.243 0.176 RESID 232 (A): 3.440 -0.031 -1.516 -0.316 0.359 0.251 RESID 233 (A): 0.064 0.024 -0.331 -1.176 -0.165 0.435 RESID 234 (R): 2.175 -0.315 ----- 1.413 0.886 0.510 RESID 236 (N): ----- 0.074 ----- -0.280 2.061 ----- RESID 239 (A): 0.558 -0.116 -0.242 -0.419 -0.473 -0.260 RESID 240 (N): 0.720 0.062 -0.480 -1.044 -0.090 -0.413 RESID 241 (Q): 2.892 -0.320 -0.085 -0.233 -0.119 0.560 RESID 242 (T): 0.650 -0.178 -0.902 -0.996 -0.065 0.712 RESID 243 (N): 0.260 -0.076 0.761 -0.653 -0.447 0.573 RESID 244 (E): 0.074 0.122 -0.157 -0.952 -0.400 -0.212 RESID 245 (A): 0.522 0.013 -0.317 0.368 -0.412 0.260 RESID 246 (L): -2.488 -0.010 0.411 0.116 -0.058 -0.013 RESID 247 (R): 3.920 -0.080 0.182 0.649 0.404 0.122 RESID 248 (R): 0.039 -0.125 -0.297 0.167 0.109 0.258 RESID 249 (L): -1.200 -0.153 0.074 -0.146 0.259 -0.283 RESID 250 (T): 0.432 -0.339 2.461 0.925 0.059 -0.006 RESID 251 (Q): 5.300 -0.260 -0.054 1.339 -0.204 0.454 RESID 252 (E): -0.444 -0.061 -0.756 -0.809 -0.774 -0.195 RESID 253 (G): 0.148 ----- 0.772 1.067 ----- -0.169 RESID 254 (V): -2.975 -0.421 0.179 0.561 0.024 -0.600 RESID 255 (D): -3.866 -0.139 -1.273 -1.556 -2.042 -0.232 RESID 256 (M): 4.295 0.256 0.655 -3.771 -1.060 -0.195 RESID 257 (E): 2.217 0.143 0.016 -0.793 -0.245 -0.778 RESID 258 (R): 3.962 -0.135 0.634 0.597 -0.107 0.316 RESID 259 (L): -1.100 -0.063 0.056 0.256 -0.875 -0.155 RESID 260 (R): 1.916 -0.083 0.981 0.395 -0.832 0.360 RESID 261 (T): 0.587 -0.107 0.601 -0.338 -0.018 0.551 RESID 262 (S): 1.423 -0.142 0.872 0.881 -0.101 0.684 RESID 263 (L): 1.411 -0.163 -0.366 0.846 0.229 1.067 RESID 264 (G): 0.390 ----- -0.189 0.839 ----- -0.275 RESID 265 (R): -3.121 0.067 0.565 -0.368 0.368 -0.348 RESID 266 (Y): 2.967 ----- ----- ----- 0.557 0.559 RESID 267 (I): ----- -0.443 ----- 1.889 -0.436 ----- RESID 270 (L): ----- -0.285 -0.070 1.629 -0.070 ----- RESID 271 (E): 6.102 ----- ----- ----- ----- -0.646 RESID 272 (P): ----- -0.456 ----- -0.024 -0.522 ----- RESID 273 (L): ----- -0.142 ----- 0.086 2.142 ----- RESID 274 (P): ----- -0.055 ----- -0.148 0.485 ----- RESID 275 (P): ----- -0.197 -0.306 0.089 0.488 ----- RESID 276 (D): -4.424 -0.216 0.047 -1.103 -1.222 -0.183 RESID 277 (L): 1.440 -0.046 -0.932 -0.174 0.104 -0.439 RESID 278 (R): -0.254 -0.362 -0.629 0.457 -1.046 -0.053 RESID 279 (R): -2.234 -0.115 0.453 -0.334 0.268 -0.220 RESID 280 (A): -1.004 -0.186 0.916 0.137 -1.342 -0.119 RESID 281 (L): -0.373 0.030 -0.608 0.220 -1.389 0.118 RESID 282 (E): 1.746 -0.272 2.258 0.665 -0.110 0.194 RESID 283 (S): 1.820 -0.090 -0.543 0.849 -0.195 0.454 RESID 284 (V): -6.204 0.771 -1.457 -4.115 -1.397 -0.250 RESID 285 (G): 1.688 ----- -0.212 1.452 ----- -0.209 RESID 286 (I): -0.567 -0.093 -1.711 -2.178 -1.143 -0.081 RESID 287 (N): -2.679 -0.123 ----- -0.616 -1.401 -0.428 RESID 288 (P): ----- 0.183 -1.794 -1.226 -0.305 ----- RESID 289 (F): 2.936 0.092 -1.554 -0.722 2.365 0.035 RESID 290 (I): -2.630 -0.298 ----- 0.312 -0.671 -0.562 RESID 291 (P): ----- -0.514 -0.567 0.738 -0.386 ----- RESID 292 (E): 0.869 -0.032 -0.920 -0.869 0.538 -0.241 RESID 293 (E): -0.587 0.029 -1.856 -1.614 0.891 -0.352 RESID 294 (L): 1.266 -0.121 -0.092 0.110 -0.154 0.341 RESID 295 (S): 3.265 0.149 0.499 -1.098 1.835 -0.121 RESID 296 (L): 11.032 0.802 1.529 -0.758 3.315 -0.047 RESID 297 (V): 0.680 -0.033 -1.078 -1.645 -0.078 0.285 RESID 298 (D): 3.277 0.073 -0.810 -1.280 -0.478 0.638 RESID 299 (H): 7.346 -0.023 ----- 2.578 2.915 -0.070 RESID 300 (P): ----- -0.066 ----- 1.063 0.909 ----- RESID 301 (V): ----- -0.087 0.111 1.610 0.341 ----- RESID 302 (L): 0.576 0.224 1.678 -0.479 -0.823 -0.027 RESID 303 (N): 1.918 0.034 0.416 0.042 -0.155 0.101 RESID 304 (F): 1.153 -0.110 -1.161 0.510 0.291 0.599 RESID 305 (S): -1.749 -0.089 0.488 -0.552 0.098 0.253 RESID 306 (A): -0.893 0.118 0.976 0.116 -0.308 -0.018 RESID 307 (A): 1.055 -0.132 0.673 0.121 0.427 0.007 RESID 308 (L): 1.615 -0.122 -0.010 -0.127 -0.355 0.838 RESID 309 (N): 1.159 -0.251 0.420 0.809 -0.066 -0.043 RESID 310 (R): -0.434 -0.122 0.368 0.853 0.326 -0.260 RESID 311 (M): -0.530 -0.146 0.699 -0.035 -0.085 0.258 RESID 312 (L): 0.470 -0.002 -0.133 -0.595 -0.076 0.130 RESID 313 (A): 0.362 0.115 -0.305 -1.101 0.324 -0.240 RESID 314 (S): -0.240 0.029 -1.475 -0.928 0.320 -0.060 RESID 315 (R): 1.301 0.020 -0.762 -1.280 -0.172 0.172 RESID 316 (Q): 1.207 -0.058 0.594 0.064 0.070 0.295 RESID 317 (T): -0.971 0.054 -0.897 -0.277 1.569 -0.375 RESID 318 (T): -3.874 0.096 ----- -0.793 1.333 -0.050 RESID 319 (T): ----- -0.178 -0.952 -0.714 -0.315 ----- DATA CS_STAT_INFO N RMS: 2.696 ppm Count: 80 Average Difference: -0.751 +/- 2.605 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 94 Average Difference: 0.050 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 80 Average Difference: 0.156 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 91 Average Difference: 0.222 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 0.897 ppm Count: 89 Average Difference: -0.067 +/- 0.900 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 80 Average Difference: -0.052 +/- 0.370 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.607 -0.351 RESID 222 (L): C 176.864 176.864 176.329 0.535 RESID 222 (L): CA 55.050 55.050 54.966 0.084 RESID 222 (L): CB 42.680 42.680 42.977 -0.297 RESID 223 (D): N 121.722 121.722 119.964 1.758 RESID 223 (D): HA 4.513 4.513 4.679 -0.166 RESID 223 (D): C 176.282 176.282 177.312 -1.030 RESID 223 (D): CA 54.020 54.020 54.629 -0.609 RESID 223 (D): CB 40.810 40.810 40.355 0.455 RESID 223 (D): H 8.410 8.410 8.491 -0.081 RESID 224 (L): N 122.932 122.932 120.640 2.292 RESID 224 (L): HA 4.129 4.129 3.916 0.213 RESID 224 (L): C 176.942 176.942 178.615 -1.673 RESID 224 (L): CA 56.060 56.060 57.296 -1.236 RESID 224 (L): CB 42.040 42.040 41.415 0.625 RESID 224 (L): H 8.234 8.234 7.978 0.256 RESID 225 (E): N 120.486 120.486 119.287 1.199 RESID 225 (E): HA 4.112 4.112 3.953 0.159 RESID 225 (E): C 177.905 177.905 179.010 -1.105 RESID 225 (E): CA 57.800 57.800 59.368 -1.568 RESID 225 (E): CB 29.460 29.460 28.819 0.641 RESID 225 (E): H 8.335 8.335 8.071 0.264 RESID 226 (S): N 115.684 115.684 115.807 -0.123 RESID 226 (S): HA 4.163 4.163 4.249 -0.086 RESID 226 (S): C 175.778 175.778 176.527 -0.749 RESID 226 (S): CA 60.230 60.230 61.175 -0.945 RESID 226 (S): CB 62.810 62.810 63.021 -0.211 RESID 226 (S): H 8.130 8.130 8.394 -0.264 RESID 227 (A): N 125.102 125.102 123.639 1.463 RESID 227 (A): HA 4.163 4.163 4.120 0.043 RESID 227 (A): C 178.823 178.823 178.942 -0.119 RESID 227 (A): CA 53.480 53.480 55.051 -1.571 RESID 227 (A): CB 18.770 18.770 18.451 0.319 RESID 227 (A): H 8.022 8.022 8.166 -0.144 RESID 228 (R): N 119.632 119.632 118.724 0.908 RESID 228 (R): HA 4.095 4.095 4.073 0.022 RESID 228 (R): C 177.692 177.692 178.620 -0.928 RESID 228 (R): CA 57.810 57.810 58.931 -1.121 RESID 228 (R): CB 30.250 30.250 30.005 0.245 RESID 228 (R): H 7.973 7.973 8.009 -0.036 RESID 229 (L): N 121.571 121.571 118.112 3.459 RESID 229 (L): HA 4.139 4.139 4.251 -0.112 RESID 229 (L): C 178.207 178.207 178.603 -0.396 RESID 229 (L): CA 56.370 56.370 57.762 -1.392 RESID 229 (L): CB 41.910 41.910 40.887 1.023 RESID 229 (L): H 7.973 7.973 7.750 0.223 RESID 230 (A): N 123.457 123.457 122.033 1.424 RESID 230 (A): HA 4.163 4.163 4.013 0.150 RESID 230 (A): C 178.767 178.767 179.673 -0.906 RESID 230 (A): CA 53.750 53.750 54.796 -1.046 RESID 230 (A): CB 18.930 18.930 17.991 0.939 RESID 230 (A): H 8.033 8.033 7.584 0.449 RESID 231 (S): N 113.967 113.967 114.006 -0.039 RESID 231 (S): HA 4.223 4.223 3.976 0.247 RESID 231 (S): C 175.129 175.129 176.084 -0.955 RESID 231 (S): CA 59.200 59.200 61.001 -1.800 RESID 231 (S): CB 63.420 63.420 63.026 0.394 RESID 231 (S): H 7.993 7.993 7.965 0.028 RESID 232 (A): N 124.915 124.915 123.140 1.775 RESID 232 (A): HA 4.161 4.161 4.085 0.076 RESID 232 (A): C 177.994 177.994 178.800 -0.806 RESID 232 (A): CA 53.580 53.580 54.151 -0.571 RESID 232 (A): CB 19.000 19.000 18.473 0.527 RESID 232 (A): H 7.991 7.991 7.878 0.113 RESID 233 (A): N 121.669 121.669 120.371 1.298 RESID 233 (A): HA 4.160 4.160 3.985 0.175 RESID 233 (A): C 178.229 178.229 178.908 -0.679 RESID 233 (A): CA 52.820 52.820 54.173 -1.353 RESID 233 (A): CB 18.710 18.710 18.836 -0.126 RESID 233 (A): H 7.905 7.905 7.790 0.115 RESID 234 (R): N 119.036 119.036 118.489 0.547 RESID 234 (R): HA 4.136 4.136 4.306 -0.170 RESID 234 (R): CA 56.680 56.680 56.532 0.148 RESID 234 (R): CB 30.300 30.300 31.098 -0.798 RESID 234 (R): H 7.919 7.919 7.469 0.450 RESID 236 (N): HA 4.564 4.564 4.878 -0.315 RESID 236 (N): CA 53.300 53.300 52.813 0.487 RESID 236 (N): CB 38.760 38.760 39.721 -0.961 RESID 239 (A): N 125.624 125.624 123.930 1.694 RESID 239 (A): HA 4.168 4.168 4.116 0.052 RESID 239 (A): C 178.666 178.666 178.808 -0.142 RESID 239 (A): CA 53.790 53.790 53.804 -0.014 RESID 239 (A): CB 18.420 18.420 18.910 -0.490 RESID 239 (A): H 8.377 8.377 8.516 -0.139 RESID 240 (N): N 117.059 117.059 116.992 0.067 RESID 240 (N): HA 4.497 4.497 4.318 0.179 RESID 240 (N): C 176.920 176.920 177.318 -0.398 RESID 240 (N): CA 55.100 55.100 56.178 -1.078 RESID 240 (N): CB 38.200 38.200 38.329 -0.129 RESID 240 (N): H 8.260 8.260 8.368 -0.108 RESID 241 (Q): N 120.699 120.699 118.075 2.624 RESID 241 (Q): HA 4.081 4.081 4.074 0.007 RESID 241 (Q): C 178.565 178.565 178.410 0.155 RESID 241 (Q): CA 58.480 58.480 58.514 -0.034 RESID 241 (Q): CB 28.580 28.580 28.562 0.018 RESID 241 (Q): H 8.251 8.251 7.842 0.409 RESID 242 (T): N 117.752 117.752 117.143 0.609 RESID 242 (T): HA 3.908 3.908 4.209 -0.301 RESID 242 (T): C 175.330 175.330 176.230 -0.900 RESID 242 (T): CA 66.630 66.630 66.941 -0.311 RESID 242 (T): CB 68.500 68.500 68.536 -0.036 RESID 242 (T): H 8.216 8.216 7.455 0.761 RESID 243 (N): N 119.988 119.988 119.324 0.664 RESID 243 (N): HA 4.350 4.350 4.487 -0.137 RESID 243 (N): C 178.028 178.028 177.772 0.256 RESID 243 (N): CA 56.220 56.220 55.678 0.542 RESID 243 (N): CB 38.000 38.000 37.847 0.153 RESID 243 (N): H 8.288 8.288 8.140 0.148 RESID 244 (E): N 121.438 121.438 121.462 -0.024 RESID 244 (E): HA 4.117 4.117 4.055 0.062 RESID 244 (E): C 178.218 178.218 178.231 -0.013 RESID 244 (E): CA 58.720 58.720 59.488 -0.768 RESID 244 (E): CB 29.250 29.250 29.365 -0.115 RESID 244 (E): H 8.210 8.210 8.391 -0.181 RESID 245 (A): N 122.967 122.967 121.542 1.425 RESID 245 (A): HA 4.047 4.047 4.029 0.018 RESID 245 (A): C 179.483 179.483 179.943 -0.460 RESID 245 (A): CA 55.630 55.630 55.235 0.395 RESID 245 (A): CB 18.150 18.150 18.422 -0.272 RESID 245 (A): H 7.991 7.991 7.553 0.438 RESID 246 (L): N 116.564 116.564 118.903 -2.339 RESID 246 (L): HA 3.920 3.920 3.954 -0.034 RESID 246 (L): C 179.673 179.673 179.242 0.431 RESID 246 (L): CA 58.090 58.090 57.950 0.140 RESID 246 (L): CB 41.550 41.550 41.549 0.001 RESID 246 (L): H 8.094 8.094 8.122 -0.028 RESID 247 (R): N 121.313 121.313 117.269 4.044 RESID 247 (R): HA 3.932 3.932 4.044 -0.112 RESID 247 (R): C 178.979 178.979 178.760 0.219 RESID 247 (R): CA 59.720 59.720 58.852 0.868 RESID 247 (R): CB 30.100 30.100 29.723 0.377 RESID 247 (R): H 8.065 8.065 7.791 0.274 RESID 248 (R): N 120.157 120.157 120.189 -0.032 RESID 248 (R): HA 3.934 3.934 4.072 -0.138 RESID 248 (R): C 178.811 178.811 178.718 0.093 RESID 248 (R): CA 59.470 59.470 58.888 0.582 RESID 248 (R): CB 30.100 30.100 29.735 0.365 RESID 248 (R): H 8.394 8.394 8.503 -0.109 RESID 249 (L): N 117.791 117.791 118.958 -1.167 RESID 249 (L): HA 3.899 3.899 4.093 -0.194 RESID 249 (L): C 178.722 178.722 179.033 -0.311 RESID 249 (L): CA 57.930 57.930 57.760 0.171 RESID 249 (L): CB 41.670 41.670 41.280 0.390 RESID 249 (L): H 8.216 8.216 8.124 0.092 RESID 250 (T): N 114.180 114.180 115.711 -1.531 RESID 250 (T): HA 3.995 3.995 4.154 -0.159 RESID 250 (T): C 178.990 178.990 176.776 2.214 RESID 250 (T): CA 66.700 66.700 66.066 0.634 RESID 250 (T): CB 68.670 68.670 68.882 -0.212 RESID 250 (T): H 7.837 7.837 7.876 -0.039 RESID 251 (Q): N 123.351 123.351 118.208 5.143 RESID 251 (Q): HA 4.000 4.000 4.278 -0.278 RESID 251 (Q): C 177.658 177.658 177.891 -0.233 RESID 251 (Q): CA 58.420 58.420 57.496 0.924 RESID 251 (Q): CB 28.430 28.430 28.368 0.062 RESID 251 (Q): H 8.213 8.213 7.778 0.435 RESID 252 (E): N 117.329 117.329 119.743 -2.414 RESID 252 (E): HA 4.172 4.172 4.242 -0.070 RESID 252 (E): C 176.964 176.964 177.382 -0.418 RESID 252 (E): CA 56.490 56.490 56.786 -0.296 RESID 252 (E): CB 29.430 29.430 30.160 -0.730 RESID 252 (E): H 7.880 7.880 7.985 -0.105 RESID 253 (G): N 106.318 106.318 108.006 -1.688 RESID 253 (G): C 174.838 174.838 173.648 1.190 RESID 253 (G): CA 45.670 45.670 44.581 1.089 RESID 253 (G): H 7.658 7.658 7.890 -0.232 RESID 254 (V): N 121.793 121.793 121.211 0.582 RESID 254 (V): HA 3.540 3.540 4.343 -0.803 RESID 254 (V): C 175.039 175.039 175.045 -0.006 RESID 254 (V): CA 63.390 63.390 60.844 2.546 RESID 254 (V): CB 31.680 31.680 33.549 -1.869 RESID 254 (V): H 7.388 7.388 8.249 -0.861 RESID 255 (D): N 125.624 125.624 128.645 -3.021 RESID 255 (D): HA 4.480 4.480 4.708 -0.228 RESID 255 (D): C 176.248 176.248 177.321 -1.073 RESID 255 (D): CA 53.500 53.500 54.916 -1.417 RESID 255 (D): CB 40.080 40.080 42.551 -2.471 RESID 255 (D): H 8.388 8.388 8.779 -0.391 RESID 256 (M): N 127.494 127.494 123.526 3.968 RESID 256 (M): HA 4.304 4.304 4.071 0.233 RESID 256 (M): C 178.576 178.576 178.203 0.373 RESID 256 (M): CA 56.190 56.190 59.810 -3.620 RESID 256 (M): CB 30.870 30.870 32.188 -1.318 RESID 256 (M): H 8.491 8.491 8.791 -0.300 RESID 257 (E): N 120.486 120.486 119.179 1.307 RESID 257 (E): HA 4.139 4.139 4.120 0.019 RESID 257 (E): C 178.990 178.990 178.829 0.161 RESID 257 (E): CA 58.930 58.930 59.458 -0.528 RESID 257 (E): CB 29.020 29.020 29.030 -0.010 RESID 257 (E): H 8.029 8.029 8.811 -0.782 RESID 258 (R): N 122.950 122.950 118.657 4.293 RESID 258 (R): HA 4.004 4.004 4.149 -0.145 RESID 258 (R): C 179.617 179.617 178.697 0.920 RESID 258 (R): CA 58.650 58.650 58.506 0.144 RESID 258 (R): CB 29.320 29.320 29.359 -0.039 RESID 258 (R): H 7.819 7.819 8.237 -0.418 RESID 259 (L): N 120.727 120.727 121.403 -0.676 RESID 259 (L): HA 3.997 3.997 4.059 -0.062 RESID 259 (L): C 178.408 178.408 178.514 -0.106 RESID 259 (L): CA 58.290 58.290 58.118 0.172 RESID 259 (L): CB 40.720 40.720 41.659 -0.939 RESID 259 (L): H 8.372 8.372 8.241 0.131 RESID 260 (R): N 120.494 120.494 118.398 2.096 RESID 260 (R): HA 3.803 3.803 3.967 -0.164 RESID 260 (R): C 179.561 179.561 178.589 0.972 RESID 260 (R): CA 60.510 60.510 59.822 0.688 RESID 260 (R): CB 29.300 29.300 30.122 -0.822 RESID 260 (R): H 8.342 8.342 8.193 0.149 RESID 261 (T): N 116.902 116.902 116.522 0.380 RESID 261 (T): HA 3.891 3.891 3.983 -0.092 RESID 261 (T): C 177.647 177.647 177.008 0.639 RESID 261 (T): CA 66.210 66.210 66.646 -0.436 RESID 261 (T): CB 68.600 68.600 68.632 -0.032 RESID 261 (T): H 8.530 8.530 7.987 0.543 RESID 262 (S): N 119.054 119.054 117.313 1.741 RESID 262 (S): HA 4.095 4.095 4.262 -0.167 RESID 262 (S): C 177.188 177.188 176.344 0.844 RESID 262 (S): CA 63.230 63.230 62.224 1.006 RESID 262 (S): CB 62.900 62.900 62.773 0.127 RESID 262 (S): H 8.645 8.645 7.957 0.688 RESID 263 (L): N 124.426 124.426 122.747 1.679 RESID 263 (L): HA 4.091 4.091 4.277 -0.186 RESID 263 (L): C 178.442 178.442 178.915 -0.473 RESID 263 (L): CA 58.180 58.180 57.441 0.739 RESID 263 (L): CB 41.650 41.650 41.504 0.146 RESID 263 (L): H 9.080 9.080 7.980 1.100 RESID 264 (G): N 106.114 106.114 105.248 0.866 RESID 264 (G): C 176.069 176.069 175.579 0.490 RESID 264 (G): CA 47.700 47.700 46.382 1.318 RESID 264 (G): H 7.999 7.999 8.020 -0.021 RESID 265 (R): N 119.392 119.392 120.574 -1.182 RESID 265 (R): HA 4.091 4.091 4.083 0.008 RESID 265 (R): C 178.532 178.532 176.931 1.601 RESID 265 (R): CA 58.990 58.990 58.586 0.404 RESID 265 (R): CB 30.530 30.530 30.576 -0.046 RESID 265 (R): H 7.588 7.588 7.866 -0.278 RESID 266 (Y): N 122.734 122.734 118.808 3.926 RESID 266 (Y): CB 38.920 38.920 39.006 -0.086 RESID 266 (Y): H 8.043 8.043 7.494 0.549 RESID 267 (I): HA 3.241 3.241 3.987 -0.746 RESID 267 (I): CA 65.030 65.030 61.519 3.511 RESID 267 (I): CB 38.060 38.060 36.136 1.924 RESID 270 (L): HA 4.257 4.257 4.607 -0.350 RESID 270 (L): C 176.483 176.483 176.212 0.271 RESID 270 (L): CA 55.480 55.480 53.873 1.607 RESID 270 (L): CB 42.590 42.590 43.261 -0.671 RESID 271 (E): N 126.436 126.436 120.541 5.895 RESID 271 (E): H 7.838 7.838 8.468 -0.630 RESID 272 (P): HA 4.192 4.192 4.523 -0.331 RESID 272 (P): CA 62.950 62.950 63.069 -0.119 RESID 272 (P): CB 32.070 32.070 32.487 -0.417 RESID 273 (L): HA 4.341 4.341 4.533 -0.192 RESID 273 (L): CA 52.770 52.770 52.791 -0.021 RESID 273 (L): CB 42.170 42.170 40.199 1.971 RESID 274 (P): HA 4.655 4.655 4.736 -0.081 RESID 274 (P): CA 61.260 61.260 61.425 -0.165 RESID 274 (P): CB 31.690 31.690 31.231 0.459 RESID 275 (P): HA 4.009 4.009 4.174 -0.165 RESID 275 (P): C 178.162 178.162 178.814 -0.652 RESID 275 (P): CA 65.720 65.720 65.879 -0.159 RESID 275 (P): CB 32.200 32.200 31.886 0.314 RESID 276 (D): N 114.447 114.447 118.614 -4.167 RESID 276 (D): HA 4.180 4.180 4.419 -0.239 RESID 276 (D): C 178.655 178.655 178.423 0.232 RESID 276 (D): CA 56.420 56.420 57.374 -0.954 RESID 276 (D): CB 39.050 39.050 40.757 -1.707 RESID 276 (D): H 8.613 8.613 8.572 0.041 RESID 277 (L): N 121.135 121.135 120.057 1.078 RESID 277 (L): HA 4.161 4.161 4.083 0.078 RESID 277 (L): C 178.073 178.073 178.981 -0.908 RESID 277 (L): CA 56.440 56.440 57.546 -1.106 RESID 277 (L): CB 41.370 41.370 41.124 0.246 RESID 277 (L): H 7.165 7.165 7.524 -0.359 RESID 278 (R): N 120.370 120.370 120.033 0.337 RESID 278 (R): HA 3.526 3.526 3.884 -0.358 RESID 278 (R): C 177.804 177.804 178.402 -0.598 RESID 278 (R): CA 60.740 60.740 60.217 0.523 RESID 278 (R): CB 29.510 29.510 30.506 -0.996 RESID 278 (R): H 7.920 7.920 8.139 -0.218 RESID 279 (R): N 116.422 116.422 118.913 -2.491 RESID 279 (R): HA 4.004 4.004 4.121 -0.117 RESID 279 (R): C 178.935 178.935 178.652 0.283 RESID 279 (R): CA 58.570 58.570 58.865 -0.296 RESID 279 (R): CB 29.850 29.850 29.555 0.295 RESID 279 (R): H 7.866 7.866 8.145 -0.279 RESID 280 (A): N 122.185 122.185 122.780 -0.595 RESID 280 (A): HA 4.019 4.019 4.069 -0.050 RESID 280 (A): C 180.524 180.524 179.556 0.968 RESID 280 (A): CA 54.880 54.880 54.834 0.046 RESID 280 (A): CB 17.110 17.110 18.485 -1.375 RESID 280 (A): H 7.585 7.585 7.704 -0.119 RESID 281 (L): N 118.396 118.396 118.547 -0.151 RESID 281 (L): HA 3.685 3.685 3.641 0.044 RESID 281 (L): C 178.744 178.744 179.235 -0.491 RESID 281 (L): CA 57.980 57.980 57.833 0.147 RESID 281 (L): CB 40.260 40.260 41.655 -1.395 RESID 281 (L): H 7.871 7.871 7.815 0.056 RESID 282 (E): N 119.339 119.339 117.930 1.409 RESID 282 (E): HA 3.798 3.798 4.019 -0.221 RESID 282 (E): C 181.453 181.453 179.193 2.260 RESID 282 (E): CA 59.520 59.520 59.077 0.443 RESID 282 (E): CB 29.300 29.300 29.265 0.035 RESID 282 (E): H 8.144 8.144 8.143 0.001 RESID 283 (S): N 115.959 115.959 114.455 1.504 RESID 283 (S): HA 4.208 4.208 4.276 -0.068 RESID 283 (S): C 175.353 175.353 176.194 -0.841 RESID 283 (S): CA 61.420 61.420 60.423 0.997 RESID 283 (S): CB 62.680 62.680 63.148 -0.468 RESID 283 (S): H 8.221 8.221 7.752 0.469 RESID 284 (V): N 112.019 112.019 118.192 -6.173 RESID 284 (V): HA 4.569 4.569 3.892 0.677 RESID 284 (V): C 175.520 175.520 176.199 -0.679 RESID 284 (V): CA 60.210 60.210 63.953 -3.743 RESID 284 (V): CB 30.920 30.920 32.303 -1.383 RESID 284 (V): H 7.161 7.161 7.374 -0.213 RESID 285 (G): N 107.563 107.563 105.096 2.467 RESID 285 (G): C 173.987 173.987 174.018 -0.031 RESID 285 (G): CA 46.030 46.030 44.462 1.568 RESID 285 (G): H 7.569 7.569 7.679 -0.110 RESID 286 (I): N 122.078 122.078 123.169 -1.091 RESID 286 (I): HA 3.915 3.915 4.026 -0.111 RESID 286 (I): C 173.103 173.103 174.326 -1.223 RESID 286 (I): CA 58.740 58.740 60.755 -2.015 RESID 286 (I): CB 37.080 37.080 37.468 -0.388 RESID 286 (I): H 7.763 7.763 7.821 -0.058 RESID 287 (N): N 124.693 124.693 127.093 -2.400 RESID 287 (N): HA 4.718 4.718 4.840 -0.122 RESID 287 (N): CA 50.100 50.100 51.129 -1.028 RESID 287 (N): CB 38.440 38.440 40.159 -1.719 RESID 287 (N): H 8.158 8.158 8.444 -0.286 RESID 288 (P): HA 4.194 4.194 4.152 0.042 RESID 288 (P): C 175.039 175.039 176.933 -1.894 RESID 288 (P): CA 62.930 62.930 64.071 -1.141 RESID 288 (P): CB 31.450 31.450 31.940 -0.490 RESID 289 (F): N 120.797 120.797 118.484 2.313 RESID 289 (F): HA 4.554 4.554 4.334 0.220 RESID 289 (F): C 174.591 174.591 175.931 -1.340 RESID 289 (F): CA 57.910 57.910 58.264 -0.354 RESID 289 (F): CB 39.960 39.960 37.849 2.111 RESID 289 (F): H 7.737 7.737 7.795 -0.058 RESID 290 (I): N 124.604 124.604 125.812 -1.208 RESID 290 (I): HA 4.158 4.158 4.551 -0.393 RESID 290 (I): CA 58.000 58.000 57.472 0.528 RESID 290 (I): CB 38.920 38.920 40.014 -1.093 RESID 290 (I): H 7.871 7.871 8.117 -0.246 RESID 291 (P): HA 4.192 4.192 4.805 -0.613 RESID 291 (P): C 176.640 176.640 177.626 -0.986 RESID 291 (P): CA 62.960 62.960 62.224 0.736 RESID 291 (P): CB 32.270 32.270 32.791 -0.521 RESID 292 (E): N 119.552 119.552 121.125 -1.573 RESID 292 (E): HA 3.975 3.975 3.936 0.039 RESID 292 (E): C 176.920 176.920 177.831 -0.911 RESID 292 (E): CA 57.640 57.640 59.376 -1.736 RESID 292 (E): CB 29.560 29.560 28.594 0.966 RESID 292 (E): H 8.505 8.505 8.878 -0.373 RESID 293 (E): N 117.664 117.664 117.910 -0.246 RESID 293 (E): HA 4.173 4.173 4.146 0.027 RESID 293 (E): C 176.181 176.181 177.882 -1.701 RESID 293 (E): CA 56.740 56.740 58.460 -1.720 RESID 293 (E): CB 29.920 29.920 28.974 0.946 RESID 293 (E): H 8.145 8.145 8.737 -0.592 RESID 294 (L): N 121.251 121.251 118.552 2.699 RESID 294 (L): HA 4.155 4.155 4.400 -0.245 RESID 294 (L): C 176.785 176.785 176.743 0.042 RESID 294 (L): CA 55.430 55.430 55.050 0.380 RESID 294 (L): CB 42.040 42.040 42.864 -0.824 RESID 294 (L): H 7.874 7.874 7.610 0.264 RESID 295 (S): N 115.034 115.034 112.619 2.415 RESID 295 (S): HA 4.329 4.329 4.155 0.174 RESID 295 (S): C 174.558 174.558 174.238 0.320 RESID 295 (S): CA 58.150 58.150 59.834 -1.684 RESID 295 (S): CB 63.520 63.520 61.421 2.099 RESID 295 (S): H 8.073 8.073 7.662 0.411 RESID 296 (L): N 123.661 123.661 112.286 11.375 RESID 296 (L): HA 4.302 4.302 3.316 0.986 RESID 296 (L): C 176.920 176.920 175.887 1.033 RESID 296 (L): CA 55.230 55.230 56.066 -0.836 RESID 296 (L): CB 42.490 42.490 38.771 3.719 RESID 296 (L): H 7.993 7.993 8.306 -0.313 RESID 297 (V): N 118.129 118.129 117.369 0.760 RESID 297 (V): HA 3.906 3.906 3.869 0.037 RESID 297 (V): C 175.688 175.688 176.352 -0.664 RESID 297 (V): CA 62.810 62.810 64.639 -1.829 RESID 297 (V): CB 32.310 32.310 32.454 -0.144 RESID 297 (V): H 7.778 7.778 7.483 0.295 RESID 298 (D): N 121.455 121.455 118.305 3.150 RESID 298 (D): HA 4.574 4.574 4.520 0.054 RESID 298 (D): C 175.017 175.017 175.829 -0.812 RESID 298 (D): CA 53.950 53.950 55.055 -1.105 RESID 298 (D): CB 40.950 40.950 41.428 -0.478 RESID 298 (D): H 8.175 8.175 7.596 0.579 RESID 299 (H): N 122.309 122.309 114.630 7.679 RESID 299 (H): HA 4.576 4.576 4.726 -0.150 RESID 299 (H): CA 56.230 56.230 53.215 3.015 RESID 299 (H): CB 32.730 32.730 30.002 2.728 RESID 299 (H): H 7.869 7.869 7.942 -0.073 RESID 300 (P): HA 4.288 4.288 4.626 -0.338 RESID 300 (P): CA 65.570 65.570 64.938 0.632 RESID 300 (P): CB 32.610 32.610 32.226 0.384 RESID 301 (V): HA 3.687 3.687 3.780 -0.093 RESID 301 (V): C 177.457 177.457 177.372 0.085 RESID 301 (V): CA 66.340 66.340 64.665 1.675 RESID 301 (V): CB 31.250 31.250 30.871 0.379 RESID 302 (L): N 121.989 121.989 122.282 -0.293 RESID 302 (L): HA 4.102 4.102 3.887 0.215 RESID 302 (L): C 179.953 179.953 178.167 1.786 RESID 302 (L): CA 57.890 57.890 58.682 -0.792 RESID 302 (L): CB 40.690 40.690 41.666 -0.976 RESID 302 (L): H 7.441 7.441 7.217 0.224 RESID 303 (N): N 119.534 119.534 116.999 2.535 RESID 303 (N): HA 4.403 4.403 4.353 0.050 RESID 303 (N): C 178.028 178.028 177.587 0.441 RESID 303 (N): CA 56.270 56.270 56.656 -0.386 RESID 303 (N): CB 38.260 38.260 37.926 0.334 RESID 303 (N): H 8.263 8.263 8.031 0.232 RESID 304 (F): N 121.562 121.562 121.319 0.243 RESID 304 (F): HA 4.007 4.007 4.078 -0.071 RESID 304 (F): C 176.013 176.013 177.086 -1.073 RESID 304 (F): CA 61.860 61.860 61.410 0.450 RESID 304 (F): CB 39.280 39.280 39.065 0.215 RESID 304 (F): H 8.254 8.254 7.648 0.606 RESID 305 (S): N 113.336 113.336 114.887 -1.551 RESID 305 (S): HA 3.800 3.800 3.886 -0.086 RESID 305 (S): C 176.942 176.942 176.582 0.360 RESID 305 (S): CA 61.340 61.340 61.941 -0.601 RESID 305 (S): CB 63.100 63.100 62.988 0.112 RESID 305 (S): H 8.394 8.394 8.117 0.277 RESID 306 (A): N 122.185 122.185 123.270 -1.085 RESID 306 (A): HA 4.100 4.100 4.019 0.081 RESID 306 (A): C 180.211 180.211 179.189 1.022 RESID 306 (A): CA 55.180 55.180 55.027 0.153 RESID 306 (A): CB 17.800 17.800 18.122 -0.322 RESID 306 (A): H 7.969 7.969 7.886 0.083 RESID 307 (A): N 121.687 121.687 120.745 0.942 RESID 307 (A): HA 3.894 3.894 4.055 -0.161 RESID 307 (A): C 180.188 180.188 179.519 0.669 RESID 307 (A): CA 54.790 54.790 54.622 0.168 RESID 307 (A): CB 18.730 18.730 18.350 0.380 RESID 307 (A): H 7.654 7.654 7.715 -0.061 RESID 308 (L): N 122.140 122.140 120.231 1.909 RESID 308 (L): HA 3.726 3.726 3.861 -0.135 RESID 308 (L): C 177.737 177.737 177.744 -0.007 RESID 308 (L): CA 57.560 57.560 57.664 -0.104 RESID 308 (L): CB 41.140 41.140 41.553 -0.413 RESID 308 (L): H 8.430 8.430 7.786 0.644 RESID 309 (N): N 117.470 117.470 116.980 0.490 RESID 309 (N): HA 4.127 4.127 4.357 -0.230 RESID 309 (N): C 178.061 178.061 177.632 0.429 RESID 309 (N): CA 56.770 56.770 56.072 0.698 RESID 309 (N): CB 38.260 38.260 38.222 0.038 RESID 309 (N): H 8.169 8.169 8.258 -0.089 RESID 310 (R): N 119.250 119.250 119.727 -0.477 RESID 310 (R): HA 3.971 3.971 4.008 -0.037 RESID 310 (R): C 178.666 178.666 178.401 0.265 RESID 310 (R): CA 59.330 59.330 58.633 0.697 RESID 310 (R): CB 30.050 30.050 29.671 0.379 RESID 310 (R): H 7.760 7.760 7.971 -0.211 RESID 311 (M): N 120.530 120.530 120.758 -0.228 RESID 311 (M): HA 3.964 3.964 4.128 -0.164 RESID 311 (M): C 178.834 178.834 178.103 0.731 RESID 311 (M): CA 58.970 58.970 58.985 -0.015 RESID 311 (M): CB 32.570 32.570 32.722 -0.152 RESID 311 (M): H 7.990 7.990 7.674 0.316 RESID 312 (L): N 118.405 118.405 117.352 1.053 RESID 312 (L): HA 4.030 4.030 4.157 -0.127 RESID 312 (L): C 178.699 178.699 178.904 -0.205 RESID 312 (L): CA 56.610 56.610 56.625 -0.015 RESID 312 (L): CB 41.180 41.180 41.245 -0.065 RESID 312 (L): H 7.981 7.981 7.831 0.150 RESID 313 (A): N 122.078 122.078 122.495 -0.417 RESID 313 (A): HA 4.168 4.168 4.435 -0.267 RESID 313 (A): C 178.912 178.912 178.424 0.488 RESID 313 (A): CA 53.950 53.950 54.264 -0.314 RESID 313 (A): CB 18.350 18.350 18.731 -0.381 RESID 313 (A): H 7.765 7.765 7.953 -0.188 RESID 314 (S): N 112.775 112.775 112.820 -0.045 RESID 314 (S): HA 4.329 4.329 4.287 0.042 RESID 314 (S): C 174.770 174.770 176.289 -1.519 RESID 314 (S): CA 59.200 59.200 60.249 -1.049 RESID 314 (S): CB 63.340 63.340 63.285 0.055 RESID 314 (S): H 7.683 7.683 7.778 -0.095 RESID 315 (R): N 121.464 121.464 120.543 0.921 RESID 315 (R): HA 4.244 4.244 4.203 0.041 RESID 315 (R): C 176.338 176.338 177.888 -1.550 RESID 315 (R): CA 56.710 56.710 58.374 -1.664 RESID 315 (R): CB 30.690 30.690 30.550 0.140 RESID 315 (R): H 7.690 7.690 7.851 -0.161 RESID 316 (Q): N 120.424 120.424 116.763 3.661 RESID 316 (Q): HA 4.321 4.321 4.328 -0.007 RESID 316 (Q): C 176.136 176.136 176.417 -0.281 RESID 316 (Q): CA 55.570 55.570 57.218 -1.648 RESID 316 (Q): CB 29.390 29.390 30.268 -0.878 RESID 316 (Q): H 8.111 8.111 7.818 0.293 RESID 317 (T): N 115.248 115.248 110.736 4.512 RESID 317 (T): HA 4.345 4.345 4.463 -0.118 RESID 317 (T): C 174.569 174.569 173.324 1.245 RESID 317 (T): CA 61.590 61.590 61.725 -0.135 RESID 317 (T): CB 69.540 69.540 69.513 0.027 RESID 317 (T): H 8.150 8.150 7.853 0.297 RESID 318 (T): N 116.359 116.359 118.505 -2.146 RESID 318 (T): HA 4.389 4.389 4.558 -0.169 RESID 318 (T): CA 61.590 61.590 62.265 -0.675 RESID 318 (T): CB 69.800 69.800 67.000 2.800 RESID 318 (T): H 8.148 8.148 8.421 -0.273 RESID 319 (T): HA 4.299 4.299 4.440 -0.141 RESID 319 (T): C 173.483 173.483 173.998 -0.515 RESID 319 (T): CA 61.340 61.340 61.137 0.203 RESID 319 (T): CB 69.590 69.590 69.552 0.038 N HA C CA CB H RESID 223 (D): 1.758 -0.166 -1.030 -0.609 0.455 -0.081 RESID 224 (L): 2.292 0.213 -1.673 -1.236 0.625 0.256 RESID 225 (E): 1.199 0.159 -1.105 -1.568 0.641 0.264 RESID 226 (S): -0.123 -0.086 -0.749 -0.945 -0.211 -0.264 RESID 227 (A): 1.463 0.043 -0.119 -1.571 0.319 -0.144 RESID 228 (R): 0.908 0.022 -0.928 -1.121 0.245 -0.036 RESID 229 (L): 3.459 -0.112 -0.396 -1.392 1.023 0.223 RESID 230 (A): 1.424 0.150 -0.906 -1.046 0.939 0.449 RESID 231 (S): -0.039 0.247 -0.955 -1.800 0.394 0.028 RESID 232 (A): 1.775 0.076 -0.806 -0.571 0.527 0.113 RESID 233 (A): 1.298 0.175 -0.679 -1.353 -0.126 0.115 RESID 234 (R): 0.547 -0.170 ----- 0.148 -0.798 0.450 RESID 236 (N): ----- -0.315 ----- 0.487 -0.961 ----- RESID 239 (A): 1.694 0.052 -0.142 -0.014 -0.490 -0.139 RESID 240 (N): 0.067 0.179 -0.398 -1.078 -0.129 -0.108 RESID 241 (Q): 2.624 0.007 0.155 -0.034 0.018 0.409 RESID 242 (T): 0.609 -0.301 -0.900 -0.311 -0.036 0.761 RESID 243 (N): 0.664 -0.137 0.256 0.542 0.153 0.148 RESID 244 (E): -0.024 0.062 -0.013 -0.768 -0.115 -0.181 RESID 245 (A): 1.425 0.018 -0.460 0.395 -0.272 0.438 RESID 246 (L): -2.339 -0.034 0.431 0.140 0.001 -0.028 RESID 247 (R): 4.044 -0.112 0.219 0.868 0.377 0.274 RESID 248 (R): -0.032 -0.138 0.093 0.582 0.365 -0.109 RESID 249 (L): -1.167 -0.194 -0.311 0.171 0.390 0.092 RESID 250 (T): -1.531 -0.159 2.214 0.634 -0.212 -0.039 RESID 251 (Q): 5.143 -0.278 -0.233 0.924 0.062 0.435 RESID 252 (E): -2.414 -0.070 -0.418 -0.296 -0.730 -0.105 RESID 253 (G): -1.688 ----- 1.190 1.089 ----- -0.232 RESID 254 (V): 0.582 -0.803 -0.006 2.546 -1.869 -0.861 RESID 255 (D): -3.021 -0.228 -1.073 -1.417 -2.471 -0.391 RESID 256 (M): 3.968 0.233 0.373 -3.620 -1.318 -0.300 RESID 257 (E): 1.307 0.019 0.161 -0.528 -0.010 -0.782 RESID 258 (R): 4.293 -0.145 0.920 0.144 -0.039 -0.418 RESID 259 (L): -0.676 -0.062 -0.106 0.172 -0.939 0.131 RESID 260 (R): 2.096 -0.164 0.972 0.688 -0.822 0.149 RESID 261 (T): 0.380 -0.092 0.639 -0.436 -0.032 0.543 RESID 262 (S): 1.741 -0.167 0.844 1.006 0.127 0.688 RESID 263 (L): 1.679 -0.186 -0.473 0.739 0.146 1.100 RESID 264 (G): 0.866 ----- 0.490 1.318 ----- -0.021 RESID 265 (R): -1.182 0.008 1.601 0.404 -0.046 -0.278 RESID 266 (Y): 3.926 ----- ----- ----- -0.086 0.549 RESID 267 (I): ----- -0.746 ----- 3.511 1.924 ----- RESID 270 (L): ----- -0.350 0.271 1.607 -0.671 ----- RESID 271 (E): 5.895 ----- ----- ----- ----- -0.630 RESID 272 (P): ----- -0.331 ----- -0.119 -0.417 ----- RESID 273 (L): ----- -0.192 ----- -0.021 1.971 ----- RESID 274 (P): ----- -0.081 ----- -0.165 0.459 ----- RESID 275 (P): ----- -0.165 -0.652 -0.159 0.314 ----- RESID 276 (D): -4.167 -0.239 0.232 -0.954 -1.707 0.041 RESID 277 (L): 1.078 0.078 -0.908 -1.106 0.246 -0.359 RESID 278 (R): 0.337 -0.358 -0.598 0.523 -0.996 -0.218 RESID 279 (R): -2.491 -0.117 0.283 -0.296 0.295 -0.279 RESID 280 (A): -0.595 -0.050 0.968 0.046 -1.375 -0.119 RESID 281 (L): -0.151 0.044 -0.491 0.147 -1.395 0.056 RESID 282 (E): 1.409 -0.221 2.260 0.443 0.035 0.001 RESID 283 (S): 1.504 -0.068 -0.841 0.997 -0.468 0.469 RESID 284 (V): -6.173 0.677 -0.679 -3.743 -1.383 -0.213 RESID 285 (G): 2.467 ----- -0.031 1.568 ----- -0.110 RESID 286 (I): -1.091 -0.111 -1.223 -2.015 -0.388 -0.058 RESID 287 (N): -2.400 -0.122 ----- -1.028 -1.719 -0.286 RESID 288 (P): ----- 0.042 -1.894 -1.141 -0.490 ----- RESID 289 (F): 2.313 0.220 -1.340 -0.354 2.111 -0.058 RESID 290 (I): -1.208 -0.393 ----- 0.528 -1.093 -0.246 RESID 291 (P): ----- -0.613 -0.986 0.736 -0.521 ----- RESID 292 (E): -1.573 0.039 -0.911 -1.736 0.966 -0.373 RESID 293 (E): -0.246 0.027 -1.701 -1.720 0.946 -0.592 RESID 294 (L): 2.699 -0.245 0.042 0.380 -0.824 0.264 RESID 295 (S): 2.415 0.174 0.320 -1.684 2.099 0.411 RESID 296 (L): 11.375 0.986 1.033 -0.836 3.719 -0.313 RESID 297 (V): 0.760 0.037 -0.664 -1.829 -0.144 0.295 RESID 298 (D): 3.150 0.054 -0.812 -1.105 -0.478 0.579 RESID 299 (H): 7.679 -0.150 ----- 3.015 2.728 -0.073 RESID 300 (P): ----- -0.338 ----- 0.632 0.384 ----- RESID 301 (V): ----- -0.093 0.085 1.675 0.379 ----- RESID 302 (L): -0.293 0.215 1.786 -0.792 -0.976 0.224 RESID 303 (N): 2.535 0.050 0.441 -0.386 0.334 0.232 RESID 304 (F): 0.243 -0.071 -1.073 0.450 0.215 0.606 RESID 305 (S): -1.551 -0.086 0.360 -0.601 0.112 0.277 RESID 306 (A): -1.085 0.081 1.022 0.153 -0.322 0.083 RESID 307 (A): 0.942 -0.161 0.669 0.168 0.380 -0.061 RESID 308 (L): 1.909 -0.135 -0.007 -0.104 -0.413 0.644 RESID 309 (N): 0.490 -0.230 0.429 0.698 0.038 -0.089 RESID 310 (R): -0.477 -0.037 0.265 0.697 0.379 -0.211 RESID 311 (M): -0.228 -0.164 0.731 -0.015 -0.152 0.316 RESID 312 (L): 1.053 -0.127 -0.205 -0.015 -0.065 0.150 RESID 313 (A): -0.417 -0.267 0.488 -0.314 -0.381 -0.188 RESID 314 (S): -0.045 0.042 -1.519 -1.049 0.055 -0.095 RESID 315 (R): 0.921 0.041 -1.550 -1.664 0.140 -0.161 RESID 316 (Q): 3.661 -0.007 -0.281 -1.648 -0.878 0.293 RESID 317 (T): 4.512 -0.118 1.245 -0.135 0.027 0.297 RESID 318 (T): -2.146 -0.169 ----- -0.675 2.800 -0.273 RESID 319 (T): ----- -0.141 -0.515 0.203 0.038 ----- DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 80 Average Difference: -0.900 +/- 2.532 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 94 Average Difference: 0.064 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 80 Average Difference: 0.109 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 91 Average Difference: 0.196 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 89 Average Difference: -0.007 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 80 Average Difference: -0.042 +/- 0.355 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.766 -0.510 RESID 222 (L): C 176.864 176.864 177.043 -0.179 RESID 222 (L): CA 55.050 55.050 53.803 1.247 RESID 222 (L): CB 42.680 42.680 44.091 -1.411 RESID 223 (D): N 121.722 121.722 120.470 1.252 RESID 223 (D): HA 4.513 4.513 4.806 -0.293 RESID 223 (D): C 176.282 176.282 177.698 -1.416 RESID 223 (D): CA 54.020 54.020 54.529 -0.508 RESID 223 (D): CB 40.810 40.810 40.853 -0.043 RESID 223 (D): H 8.410 8.410 8.493 -0.083 RESID 224 (L): N 122.932 122.932 121.206 1.726 RESID 224 (L): HA 4.129 4.129 3.908 0.221 RESID 224 (L): C 176.942 176.942 178.645 -1.703 RESID 224 (L): CA 56.060 56.060 57.402 -1.342 RESID 224 (L): CB 42.040 42.040 41.680 0.360 RESID 224 (L): H 8.234 8.234 8.005 0.229 RESID 225 (E): N 120.486 120.486 118.273 2.213 RESID 225 (E): HA 4.112 4.112 3.985 0.127 RESID 225 (E): C 177.905 177.905 179.043 -1.138 RESID 225 (E): CA 57.800 57.800 59.408 -1.609 RESID 225 (E): CB 29.460 29.460 28.731 0.729 RESID 225 (E): H 8.335 8.335 8.419 -0.084 RESID 226 (S): N 115.684 115.684 114.926 0.758 RESID 226 (S): HA 4.163 4.163 4.256 -0.093 RESID 226 (S): C 175.778 175.778 176.401 -0.623 RESID 226 (S): CA 60.230 60.230 60.871 -0.641 RESID 226 (S): CB 62.810 62.810 62.702 0.108 RESID 226 (S): H 8.130 8.130 8.297 -0.167 RESID 227 (A): N 125.102 125.102 123.889 1.213 RESID 227 (A): HA 4.163 4.163 4.176 -0.013 RESID 227 (A): C 178.823 178.823 179.317 -0.494 RESID 227 (A): CA 53.480 53.480 54.974 -1.494 RESID 227 (A): CB 18.770 18.770 18.634 0.136 RESID 227 (A): H 8.022 8.022 7.776 0.246 RESID 228 (R): N 119.632 119.632 118.752 0.880 RESID 228 (R): HA 4.095 4.095 4.093 0.002 RESID 228 (R): C 177.692 177.692 178.820 -1.128 RESID 228 (R): CA 57.810 57.810 58.807 -0.997 RESID 228 (R): CB 30.250 30.250 30.041 0.209 RESID 228 (R): H 7.973 7.973 8.032 -0.059 RESID 229 (L): N 121.571 121.571 117.810 3.761 RESID 229 (L): HA 4.139 4.139 4.285 -0.146 RESID 229 (L): C 178.207 178.207 178.119 0.088 RESID 229 (L): CA 56.370 56.370 57.526 -1.155 RESID 229 (L): CB 41.910 41.910 40.982 0.928 RESID 229 (L): H 7.973 7.973 7.962 0.011 RESID 230 (A): N 123.457 123.457 120.745 2.712 RESID 230 (A): HA 4.163 4.163 4.243 -0.080 RESID 230 (A): C 178.767 178.767 179.201 -0.434 RESID 230 (A): CA 53.750 53.750 54.120 -0.370 RESID 230 (A): CB 18.930 18.930 19.080 -0.150 RESID 230 (A): H 8.033 8.033 7.620 0.413 RESID 231 (S): N 113.967 113.967 114.467 -0.500 RESID 231 (S): HA 4.223 4.223 4.323 -0.100 RESID 231 (S): C 175.129 175.129 176.557 -1.428 RESID 231 (S): CA 59.200 59.200 60.390 -1.190 RESID 231 (S): CB 63.420 63.420 63.467 -0.047 RESID 231 (S): H 7.993 7.993 8.032 -0.039 RESID 232 (A): N 124.915 124.915 123.679 1.236 RESID 232 (A): HA 4.161 4.161 4.162 -0.001 RESID 232 (A): C 177.994 177.994 178.055 -0.061 RESID 232 (A): CA 53.580 53.580 53.631 -0.051 RESID 232 (A): CB 19.000 19.000 18.129 0.871 RESID 232 (A): H 7.991 7.991 7.790 0.201 RESID 233 (A): N 121.669 121.669 121.500 0.169 RESID 233 (A): HA 4.160 4.160 3.977 0.183 RESID 233 (A): C 178.229 178.229 178.144 0.085 RESID 233 (A): CA 52.820 52.820 53.347 -0.527 RESID 233 (A): CB 18.710 18.710 18.994 -0.284 RESID 233 (A): H 7.905 7.905 8.275 -0.370 RESID 234 (R): N 119.036 119.036 119.017 0.019 RESID 234 (R): HA 4.136 4.136 4.351 -0.215 RESID 234 (R): CA 56.680 56.680 54.998 1.682 RESID 234 (R): CB 30.300 30.300 29.754 0.546 RESID 234 (R): H 7.919 7.919 7.367 0.552 RESID 236 (N): HA 4.564 4.564 4.535 0.029 RESID 236 (N): CA 53.300 53.300 54.743 -1.444 RESID 236 (N): CB 38.760 38.760 39.312 -0.552 RESID 239 (A): N 125.624 125.624 128.666 -3.042 RESID 239 (A): HA 4.168 4.168 4.210 -0.042 RESID 239 (A): C 178.666 178.666 178.506 0.160 RESID 239 (A): CA 53.790 53.790 54.096 -0.306 RESID 239 (A): CB 18.420 18.420 18.896 -0.476 RESID 239 (A): H 8.377 8.377 8.671 -0.294 RESID 240 (N): N 117.059 117.059 116.903 0.156 RESID 240 (N): HA 4.497 4.497 4.416 0.081 RESID 240 (N): C 176.920 176.920 177.495 -0.575 RESID 240 (N): CA 55.100 55.100 56.376 -1.276 RESID 240 (N): CB 38.200 38.200 38.657 -0.457 RESID 240 (N): H 8.260 8.260 7.867 0.393 RESID 241 (Q): N 120.699 120.699 117.043 3.656 RESID 241 (Q): HA 4.081 4.081 4.324 -0.243 RESID 241 (Q): C 178.565 178.565 178.627 -0.062 RESID 241 (Q): CA 58.480 58.480 58.344 0.135 RESID 241 (Q): CB 28.580 28.580 28.024 0.556 RESID 241 (Q): H 8.251 8.251 7.822 0.429 RESID 242 (T): N 117.752 117.752 118.139 -0.387 RESID 242 (T): HA 3.908 3.908 4.151 -0.243 RESID 242 (T): C 175.330 175.330 176.461 -1.131 RESID 242 (T): CA 66.630 66.630 67.105 -0.475 RESID 242 (T): CB 68.500 68.500 68.403 0.097 RESID 242 (T): H 8.216 8.216 7.600 0.616 RESID 243 (N): N 119.988 119.988 119.599 0.389 RESID 243 (N): HA 4.350 4.350 4.436 -0.086 RESID 243 (N): C 178.028 178.028 177.450 0.578 RESID 243 (N): CA 56.220 56.220 55.904 0.316 RESID 243 (N): CB 38.000 38.000 38.009 -0.009 RESID 243 (N): H 8.288 8.288 8.077 0.211 RESID 244 (E): N 121.438 121.438 121.345 0.093 RESID 244 (E): HA 4.117 4.117 4.017 0.100 RESID 244 (E): C 178.218 178.218 178.320 -0.102 RESID 244 (E): CA 58.720 58.720 59.724 -1.004 RESID 244 (E): CB 29.250 29.250 29.690 -0.440 RESID 244 (E): H 8.210 8.210 8.435 -0.225 RESID 245 (A): N 122.967 122.967 122.540 0.427 RESID 245 (A): HA 4.047 4.047 4.038 0.009 RESID 245 (A): C 179.483 179.483 179.896 -0.413 RESID 245 (A): CA 55.630 55.630 55.269 0.361 RESID 245 (A): CB 18.150 18.150 18.605 -0.456 RESID 245 (A): H 7.991 7.991 7.643 0.348 RESID 246 (L): N 116.564 116.564 118.765 -2.201 RESID 246 (L): HA 3.920 3.920 3.953 -0.033 RESID 246 (L): C 179.673 179.673 179.602 0.071 RESID 246 (L): CA 58.090 58.090 57.969 0.121 RESID 246 (L): CB 41.550 41.550 41.525 0.025 RESID 246 (L): H 8.094 8.094 8.311 -0.217 RESID 247 (R): N 121.313 121.313 117.806 3.507 RESID 247 (R): HA 3.932 3.932 4.025 -0.093 RESID 247 (R): C 178.979 178.979 178.631 0.348 RESID 247 (R): CA 59.720 59.720 59.126 0.594 RESID 247 (R): CB 30.100 30.100 29.736 0.364 RESID 247 (R): H 8.065 8.065 7.995 0.070 RESID 248 (R): N 120.157 120.157 120.089 0.068 RESID 248 (R): HA 3.934 3.934 4.077 -0.143 RESID 248 (R): C 178.811 178.811 179.105 -0.294 RESID 248 (R): CA 59.470 59.470 59.291 0.179 RESID 248 (R): CB 30.100 30.100 30.030 0.070 RESID 248 (R): H 8.394 8.394 8.087 0.307 RESID 249 (L): N 117.791 117.791 119.368 -1.577 RESID 249 (L): HA 3.899 3.899 4.016 -0.117 RESID 249 (L): C 178.722 178.722 178.665 0.057 RESID 249 (L): CA 57.930 57.930 57.967 -0.037 RESID 249 (L): CB 41.670 41.670 41.344 0.326 RESID 249 (L): H 8.216 8.216 8.347 -0.131 RESID 250 (T): N 114.180 114.180 114.813 -0.633 RESID 250 (T): HA 3.995 3.995 4.254 -0.259 RESID 250 (T): C 178.990 178.990 176.746 2.244 RESID 250 (T): CA 66.700 66.700 65.809 0.890 RESID 250 (T): CB 68.670 68.670 68.877 -0.207 RESID 250 (T): H 7.837 7.837 7.846 -0.009 RESID 251 (Q): N 123.351 123.351 117.875 5.476 RESID 251 (Q): HA 4.000 4.000 4.269 -0.269 RESID 251 (Q): C 177.658 177.658 177.681 -0.023 RESID 251 (Q): CA 58.420 58.420 57.061 1.359 RESID 251 (Q): CB 28.430 28.430 28.564 -0.134 RESID 251 (Q): H 8.213 8.213 7.800 0.413 RESID 252 (E): N 117.329 117.329 117.984 -0.655 RESID 252 (E): HA 4.172 4.172 4.265 -0.093 RESID 252 (E): C 176.964 176.964 177.551 -0.587 RESID 252 (E): CA 56.490 56.490 56.813 -0.323 RESID 252 (E): CB 29.430 29.430 30.376 -0.946 RESID 252 (E): H 7.880 7.880 7.904 -0.024 RESID 253 (G): N 106.318 106.318 106.673 -0.355 RESID 253 (G): C 174.838 174.838 174.099 0.739 RESID 253 (G): CA 45.670 45.670 44.676 0.994 RESID 253 (G): H 7.658 7.658 7.853 -0.195 RESID 254 (V): N 121.793 121.793 123.483 -1.690 RESID 254 (V): HA 3.540 3.540 4.029 -0.489 RESID 254 (V): C 175.039 175.039 174.893 0.146 RESID 254 (V): CA 63.390 63.390 62.581 0.809 RESID 254 (V): CB 31.680 31.680 32.372 -0.692 RESID 254 (V): H 7.388 7.388 7.964 -0.576 RESID 255 (D): N 125.624 125.624 128.434 -2.810 RESID 255 (D): HA 4.480 4.480 4.715 -0.235 RESID 255 (D): C 176.248 176.248 177.323 -1.075 RESID 255 (D): CA 53.500 53.500 54.873 -1.373 RESID 255 (D): CB 40.080 40.080 42.124 -2.044 RESID 255 (D): H 8.388 8.388 8.748 -0.360 RESID 256 (M): N 127.494 127.494 123.125 4.369 RESID 256 (M): HA 4.304 4.304 4.008 0.296 RESID 256 (M): C 178.576 178.576 178.080 0.496 RESID 256 (M): CA 56.190 56.190 59.900 -3.710 RESID 256 (M): CB 30.870 30.870 31.984 -1.114 RESID 256 (M): H 8.491 8.491 8.874 -0.383 RESID 257 (E): N 120.486 120.486 118.649 1.837 RESID 257 (E): HA 4.139 4.139 4.100 0.039 RESID 257 (E): C 178.990 178.990 179.013 -0.023 RESID 257 (E): CA 58.930 58.930 59.690 -0.760 RESID 257 (E): CB 29.020 29.020 29.121 -0.101 RESID 257 (E): H 8.029 8.029 8.855 -0.826 RESID 258 (R): N 122.950 122.950 118.778 4.172 RESID 258 (R): HA 4.004 4.004 4.145 -0.141 RESID 258 (R): C 179.617 179.617 179.046 0.571 RESID 258 (R): CA 58.650 58.650 58.821 -0.171 RESID 258 (R): CB 29.320 29.320 30.053 -0.733 RESID 258 (R): H 7.819 7.819 7.657 0.162 RESID 259 (L): N 120.727 120.727 122.139 -1.412 RESID 259 (L): HA 3.997 3.997 4.037 -0.040 RESID 259 (L): C 178.408 178.408 178.145 0.263 RESID 259 (L): CA 58.290 58.290 58.251 0.040 RESID 259 (L): CB 40.720 40.720 41.638 -0.918 RESID 259 (L): H 8.372 8.372 8.602 -0.230 RESID 260 (R): N 120.494 120.494 118.378 2.116 RESID 260 (R): HA 3.803 3.803 4.013 -0.210 RESID 260 (R): C 179.561 179.561 178.549 1.012 RESID 260 (R): CA 60.510 60.510 59.403 1.107 RESID 260 (R): CB 29.300 29.300 29.632 -0.332 RESID 260 (R): H 8.342 8.342 8.014 0.328 RESID 261 (T): N 116.902 116.902 116.193 0.709 RESID 261 (T): HA 3.891 3.891 4.042 -0.151 RESID 261 (T): C 177.647 177.647 177.012 0.635 RESID 261 (T): CA 66.210 66.210 67.149 -0.939 RESID 261 (T): CB 68.600 68.600 68.298 0.302 RESID 261 (T): H 8.530 8.530 8.072 0.458 RESID 262 (S): N 119.054 119.054 116.835 2.219 RESID 262 (S): HA 4.095 4.095 4.429 -0.334 RESID 262 (S): C 177.188 177.188 176.322 0.866 RESID 262 (S): CA 63.230 63.230 60.435 2.795 RESID 262 (S): CB 62.900 62.900 62.753 0.147 RESID 262 (S): H 8.645 8.645 7.873 0.772 RESID 263 (L): N 124.426 124.426 122.818 1.608 RESID 263 (L): HA 4.091 4.091 4.360 -0.269 RESID 263 (L): C 178.442 178.442 178.650 -0.208 RESID 263 (L): CA 58.180 58.180 57.294 0.886 RESID 263 (L): CB 41.650 41.650 41.480 0.170 RESID 263 (L): H 9.080 9.080 8.230 0.850 RESID 264 (G): N 106.114 106.114 106.152 -0.038 RESID 264 (G): C 176.069 176.069 176.214 -0.145 RESID 264 (G): CA 47.700 47.700 46.950 0.750 RESID 264 (G): H 7.999 7.999 8.337 -0.338 RESID 265 (R): N 119.392 119.392 122.607 -3.215 RESID 265 (R): HA 4.091 4.091 3.931 0.160 RESID 265 (R): C 178.532 178.532 177.778 0.754 RESID 265 (R): CA 58.990 58.990 59.641 -0.651 RESID 265 (R): CB 30.530 30.530 30.114 0.416 RESID 265 (R): H 7.588 7.588 8.022 -0.434 RESID 266 (Y): N 122.734 122.734 120.195 2.539 RESID 266 (Y): CB 38.920 38.920 38.388 0.532 RESID 266 (Y): H 8.043 8.043 7.504 0.539 RESID 267 (I): HA 3.241 3.241 3.685 -0.444 RESID 267 (I): CA 65.030 65.030 64.362 0.668 RESID 267 (I): CB 38.060 38.060 38.157 -0.097 RESID 270 (L): HA 4.257 4.257 4.425 -0.168 RESID 270 (L): C 176.483 176.483 177.176 -0.693 RESID 270 (L): CA 55.480 55.480 54.191 1.289 RESID 270 (L): CB 42.590 42.590 41.861 0.729 RESID 271 (E): N 126.436 126.436 119.611 6.825 RESID 271 (E): H 7.838 7.838 8.487 -0.649 RESID 272 (P): HA 4.192 4.192 4.575 -0.383 RESID 272 (P): CA 62.950 62.950 62.658 0.291 RESID 272 (P): CB 32.070 32.070 32.564 -0.494 RESID 273 (L): HA 4.341 4.341 4.966 -0.625 RESID 273 (L): CA 52.770 52.770 52.342 0.428 RESID 273 (L): CB 42.170 42.170 40.294 1.876 RESID 274 (P): HA 4.655 4.655 4.746 -0.091 RESID 274 (P): CA 61.260 61.260 61.468 -0.208 RESID 274 (P): CB 31.690 31.690 31.314 0.376 RESID 275 (P): HA 4.009 4.009 4.296 -0.287 RESID 275 (P): C 178.162 178.162 178.344 -0.182 RESID 275 (P): CA 65.720 65.720 65.230 0.490 RESID 275 (P): CB 32.200 32.200 31.740 0.460 RESID 276 (D): N 114.447 114.447 119.560 -5.113 RESID 276 (D): HA 4.180 4.180 4.394 -0.214 RESID 276 (D): C 178.655 178.655 178.147 0.508 RESID 276 (D): CA 56.420 56.420 58.027 -1.607 RESID 276 (D): CB 39.050 39.050 40.276 -1.226 RESID 276 (D): H 8.613 8.613 8.539 0.074 RESID 277 (L): N 121.135 121.135 119.936 1.199 RESID 277 (L): HA 4.161 4.161 4.118 0.043 RESID 277 (L): C 178.073 178.073 178.739 -0.666 RESID 277 (L): CA 56.440 56.440 57.443 -1.002 RESID 277 (L): CB 41.370 41.370 41.227 0.143 RESID 277 (L): H 7.165 7.165 7.498 -0.333 RESID 278 (R): N 120.370 120.370 119.901 0.469 RESID 278 (R): HA 3.526 3.526 3.896 -0.370 RESID 278 (R): C 177.804 177.804 178.019 -0.215 RESID 278 (R): CA 60.740 60.740 60.113 0.627 RESID 278 (R): CB 29.510 29.510 30.516 -1.006 RESID 278 (R): H 7.920 7.920 8.227 -0.307 RESID 279 (R): N 116.422 116.422 118.671 -2.249 RESID 279 (R): HA 4.004 4.004 4.129 -0.125 RESID 279 (R): C 178.935 178.935 178.520 0.415 RESID 279 (R): CA 58.570 58.570 58.802 -0.232 RESID 279 (R): CB 29.850 29.850 29.615 0.235 RESID 279 (R): H 7.866 7.866 8.045 -0.179 RESID 280 (A): N 122.185 122.185 123.284 -1.099 RESID 280 (A): HA 4.019 4.019 4.085 -0.066 RESID 280 (A): C 180.524 180.524 179.594 0.930 RESID 280 (A): CA 54.880 54.880 54.808 0.072 RESID 280 (A): CB 17.110 17.110 18.434 -1.324 RESID 280 (A): H 7.585 7.585 7.723 -0.138 RESID 281 (L): N 118.396 118.396 118.801 -0.405 RESID 281 (L): HA 3.685 3.685 3.676 0.009 RESID 281 (L): C 178.744 178.744 179.428 -0.684 RESID 281 (L): CA 57.980 57.980 57.828 0.152 RESID 281 (L): CB 40.260 40.260 41.656 -1.395 RESID 281 (L): H 7.871 7.871 7.799 0.072 RESID 282 (E): N 119.339 119.339 118.185 1.154 RESID 282 (E): HA 3.798 3.798 4.022 -0.224 RESID 282 (E): C 181.453 181.453 179.181 2.272 RESID 282 (E): CA 59.520 59.520 59.115 0.405 RESID 282 (E): CB 29.300 29.300 29.262 0.038 RESID 282 (E): H 8.144 8.144 8.108 0.036 RESID 283 (S): N 115.959 115.959 114.326 1.633 RESID 283 (S): HA 4.208 4.208 4.274 -0.066 RESID 283 (S): C 175.353 175.353 176.227 -0.874 RESID 283 (S): CA 61.420 61.420 61.014 0.406 RESID 283 (S): CB 62.680 62.680 62.945 -0.265 RESID 283 (S): H 8.221 8.221 7.754 0.467 RESID 284 (V): N 112.019 112.019 118.315 -6.296 RESID 284 (V): HA 4.569 4.569 3.870 0.699 RESID 284 (V): C 175.520 175.520 177.474 -1.954 RESID 284 (V): CA 60.210 60.210 64.109 -3.899 RESID 284 (V): CB 30.920 30.920 31.914 -0.994 RESID 284 (V): H 7.161 7.161 7.493 -0.332 RESID 285 (G): N 107.563 107.563 106.513 1.050 RESID 285 (G): C 173.987 173.987 174.158 -0.171 RESID 285 (G): CA 46.030 46.030 44.645 1.385 RESID 285 (G): H 7.569 7.569 7.830 -0.261 RESID 286 (I): N 122.078 122.078 123.129 -1.051 RESID 286 (I): HA 3.915 3.915 3.932 -0.017 RESID 286 (I): C 173.103 173.103 174.695 -1.592 RESID 286 (I): CA 58.740 58.740 61.125 -2.385 RESID 286 (I): CB 37.080 37.080 37.686 -0.606 RESID 286 (I): H 7.763 7.763 7.731 0.032 RESID 287 (N): N 124.693 124.693 127.092 -2.399 RESID 287 (N): HA 4.718 4.718 4.812 -0.094 RESID 287 (N): CA 50.100 50.100 51.167 -1.067 RESID 287 (N): CB 38.440 38.440 40.145 -1.704 RESID 287 (N): H 8.158 8.158 8.407 -0.249 RESID 288 (P): HA 4.194 4.194 4.110 0.084 RESID 288 (P): C 175.039 175.039 176.692 -1.653 RESID 288 (P): CA 62.930 62.930 64.101 -1.171 RESID 288 (P): CB 31.450 31.450 31.932 -0.482 RESID 289 (F): N 120.797 120.797 119.400 1.397 RESID 289 (F): HA 4.554 4.554 4.448 0.106 RESID 289 (F): C 174.591 174.591 175.804 -1.213 RESID 289 (F): CA 57.910 57.910 58.022 -0.112 RESID 289 (F): CB 39.960 39.960 38.363 1.597 RESID 289 (F): H 7.737 7.737 7.643 0.094 RESID 290 (I): N 124.604 124.604 125.693 -1.089 RESID 290 (I): HA 4.158 4.158 4.626 -0.468 RESID 290 (I): CA 58.000 58.000 57.421 0.579 RESID 290 (I): CB 38.920 38.920 39.927 -1.007 RESID 290 (I): H 7.871 7.871 8.167 -0.296 RESID 291 (P): HA 4.192 4.192 4.691 -0.499 RESID 291 (P): C 176.640 176.640 177.450 -0.810 RESID 291 (P): CA 62.960 62.960 62.599 0.361 RESID 291 (P): CB 32.270 32.270 32.634 -0.364 RESID 292 (E): N 119.552 119.552 119.287 0.265 RESID 292 (E): HA 3.975 3.975 4.034 -0.059 RESID 292 (E): C 176.920 176.920 177.868 -0.948 RESID 292 (E): CA 57.640 57.640 58.402 -0.762 RESID 292 (E): CB 29.560 29.560 28.904 0.656 RESID 292 (E): H 8.505 8.505 8.829 -0.324 RESID 293 (E): N 117.664 117.664 119.453 -1.789 RESID 293 (E): HA 4.173 4.173 4.163 0.010 RESID 293 (E): C 176.181 176.181 177.566 -1.385 RESID 293 (E): CA 56.740 56.740 58.523 -1.783 RESID 293 (E): CB 29.920 29.920 29.034 0.886 RESID 293 (E): H 8.145 8.145 8.762 -0.617 RESID 294 (L): N 121.251 121.251 119.261 1.990 RESID 294 (L): HA 4.155 4.155 4.325 -0.170 RESID 294 (L): C 176.785 176.785 176.994 -0.209 RESID 294 (L): CA 55.430 55.430 55.228 0.202 RESID 294 (L): CB 42.040 42.040 42.453 -0.413 RESID 294 (L): H 7.874 7.874 7.566 0.308 RESID 295 (S): N 115.034 115.034 111.773 3.261 RESID 295 (S): HA 4.329 4.329 4.128 0.201 RESID 295 (S): C 174.558 174.558 174.410 0.148 RESID 295 (S): CA 58.150 58.150 59.374 -1.224 RESID 295 (S): CB 63.520 63.520 61.297 2.223 RESID 295 (S): H 8.073 8.073 8.078 -0.005 RESID 296 (L): N 123.661 123.661 114.305 9.356 RESID 296 (L): HA 4.302 4.302 3.560 0.742 RESID 296 (L): C 176.920 176.920 175.869 1.051 RESID 296 (L): CA 55.230 55.230 55.455 -0.225 RESID 296 (L): CB 42.490 42.490 39.154 3.336 RESID 296 (L): H 7.993 7.993 8.114 -0.121 RESID 297 (V): N 118.129 118.129 117.719 0.410 RESID 297 (V): HA 3.906 3.906 3.988 -0.082 RESID 297 (V): C 175.688 175.688 176.667 -0.979 RESID 297 (V): CA 62.810 62.810 64.524 -1.714 RESID 297 (V): CB 32.310 32.310 32.377 -0.067 RESID 297 (V): H 7.778 7.778 7.443 0.335 RESID 298 (D): N 121.455 121.455 118.287 3.168 RESID 298 (D): HA 4.574 4.574 4.607 -0.033 RESID 298 (D): C 175.017 175.017 175.693 -0.676 RESID 298 (D): CA 53.950 53.950 54.218 -0.268 RESID 298 (D): CB 40.950 40.950 41.227 -0.277 RESID 298 (D): H 8.175 8.175 7.831 0.344 RESID 299 (H): N 122.309 122.309 114.843 7.466 RESID 299 (H): HA 4.576 4.576 4.672 -0.096 RESID 299 (H): CA 56.230 56.230 53.441 2.788 RESID 299 (H): CB 32.730 32.730 29.772 2.958 RESID 299 (H): H 7.869 7.869 7.824 0.045 RESID 300 (P): HA 4.288 4.288 4.312 -0.024 RESID 300 (P): CA 65.570 65.570 64.874 0.696 RESID 300 (P): CB 32.610 32.610 31.843 0.767 RESID 301 (V): HA 3.687 3.687 3.803 -0.116 RESID 301 (V): C 177.457 177.457 177.299 0.158 RESID 301 (V): CA 66.340 66.340 63.892 2.448 RESID 301 (V): CB 31.250 31.250 30.351 0.899 RESID 302 (L): N 121.989 121.989 122.133 -0.144 RESID 302 (L): HA 4.102 4.102 3.775 0.327 RESID 302 (L): C 179.953 179.953 178.051 1.902 RESID 302 (L): CA 57.890 57.890 58.310 -0.420 RESID 302 (L): CB 40.690 40.690 41.656 -0.966 RESID 302 (L): H 7.441 7.441 7.353 0.088 RESID 303 (N): N 119.534 119.534 117.320 2.214 RESID 303 (N): HA 4.403 4.403 4.342 0.061 RESID 303 (N): C 178.028 178.028 177.756 0.272 RESID 303 (N): CA 56.270 56.270 56.338 -0.068 RESID 303 (N): CB 38.260 38.260 38.070 0.190 RESID 303 (N): H 8.263 8.263 7.736 0.527 RESID 304 (F): N 121.562 121.562 121.467 0.095 RESID 304 (F): HA 4.007 4.007 4.049 -0.042 RESID 304 (F): C 176.013 176.013 177.137 -1.124 RESID 304 (F): CA 61.860 61.860 61.151 0.709 RESID 304 (F): CB 39.280 39.280 39.056 0.224 RESID 304 (F): H 8.254 8.254 7.557 0.697 RESID 305 (S): N 113.336 113.336 114.982 -1.646 RESID 305 (S): HA 3.800 3.800 3.880 -0.080 RESID 305 (S): C 176.942 176.942 176.727 0.215 RESID 305 (S): CA 61.340 61.340 61.826 -0.486 RESID 305 (S): CB 63.100 63.100 63.133 -0.033 RESID 305 (S): H 8.394 8.394 8.338 0.056 RESID 306 (A): N 122.185 122.185 123.382 -1.197 RESID 306 (A): HA 4.100 4.100 3.957 0.143 RESID 306 (A): C 180.211 180.211 179.206 1.005 RESID 306 (A): CA 55.180 55.180 55.159 0.021 RESID 306 (A): CB 17.800 17.800 18.106 -0.306 RESID 306 (A): H 7.969 7.969 8.086 -0.117 RESID 307 (A): N 121.687 121.687 120.522 1.165 RESID 307 (A): HA 3.894 3.894 4.017 -0.123 RESID 307 (A): C 180.188 180.188 179.472 0.716 RESID 307 (A): CA 54.790 54.790 54.636 0.153 RESID 307 (A): CB 18.730 18.730 18.325 0.405 RESID 307 (A): H 7.654 7.654 7.559 0.095 RESID 308 (L): N 122.140 122.140 120.393 1.747 RESID 308 (L): HA 3.726 3.726 3.841 -0.115 RESID 308 (L): C 177.737 177.737 177.889 -0.152 RESID 308 (L): CA 57.560 57.560 57.619 -0.059 RESID 308 (L): CB 41.140 41.140 41.520 -0.380 RESID 308 (L): H 8.430 8.430 7.619 0.811 RESID 309 (N): N 117.470 117.470 116.429 1.041 RESID 309 (N): HA 4.127 4.127 4.379 -0.252 RESID 309 (N): C 178.061 178.061 177.603 0.458 RESID 309 (N): CA 56.770 56.770 56.013 0.757 RESID 309 (N): CB 38.260 38.260 38.272 -0.012 RESID 309 (N): H 8.169 8.169 8.342 -0.173 RESID 310 (R): N 119.250 119.250 119.716 -0.466 RESID 310 (R): HA 3.971 3.971 4.097 -0.126 RESID 310 (R): C 178.666 178.666 178.384 0.282 RESID 310 (R): CA 59.330 59.330 58.430 0.900 RESID 310 (R): CB 30.050 30.050 29.756 0.294 RESID 310 (R): H 7.760 7.760 7.918 -0.158 RESID 311 (M): N 120.530 120.530 120.988 -0.458 RESID 311 (M): HA 3.964 3.964 4.135 -0.171 RESID 311 (M): C 178.834 178.834 178.024 0.810 RESID 311 (M): CA 58.970 58.970 59.012 -0.042 RESID 311 (M): CB 32.570 32.570 32.658 -0.088 RESID 311 (M): H 7.990 7.990 7.748 0.242 RESID 312 (L): N 118.405 118.405 118.428 -0.023 RESID 312 (L): HA 4.030 4.030 4.064 -0.034 RESID 312 (L): C 178.699 178.699 178.823 -0.124 RESID 312 (L): CA 56.610 56.610 57.175 -0.565 RESID 312 (L): CB 41.180 41.180 41.311 -0.131 RESID 312 (L): H 7.981 7.981 7.831 0.150 RESID 313 (A): N 122.078 122.078 120.996 1.082 RESID 313 (A): HA 4.168 4.168 3.984 0.184 RESID 313 (A): C 178.912 178.912 178.763 0.149 RESID 313 (A): CA 53.950 53.950 54.986 -1.036 RESID 313 (A): CB 18.350 18.350 17.991 0.359 RESID 313 (A): H 7.765 7.765 7.884 -0.119 RESID 314 (S): N 112.775 112.775 113.256 -0.481 RESID 314 (S): HA 4.329 4.329 4.268 0.061 RESID 314 (S): C 174.770 174.770 176.317 -1.547 RESID 314 (S): CA 59.200 59.200 60.675 -1.475 RESID 314 (S): CB 63.340 63.340 63.215 0.125 RESID 314 (S): H 7.683 7.683 7.706 -0.023 RESID 315 (R): N 121.464 121.464 119.715 1.749 RESID 315 (R): HA 4.244 4.244 4.129 0.115 RESID 315 (R): C 176.338 176.338 177.608 -1.270 RESID 315 (R): CA 56.710 56.710 58.306 -1.596 RESID 315 (R): CB 30.690 30.690 30.741 -0.051 RESID 315 (R): H 7.690 7.690 7.566 0.124 RESID 316 (Q): N 120.424 120.424 119.109 1.315 RESID 316 (Q): HA 4.321 4.321 4.407 -0.086 RESID 316 (Q): C 176.136 176.136 175.753 0.383 RESID 316 (Q): CA 55.570 55.570 54.406 1.165 RESID 316 (Q): CB 29.390 29.390 27.274 2.116 RESID 316 (Q): H 8.111 8.111 7.804 0.307 RESID 317 (T): N 115.248 115.248 116.949 -1.701 RESID 317 (T): HA 4.345 4.345 4.319 0.026 RESID 317 (T): C 174.569 174.569 174.469 0.100 RESID 317 (T): CA 61.590 61.590 62.841 -1.251 RESID 317 (T): CB 69.540 69.540 67.579 1.962 RESID 317 (T): H 8.150 8.150 8.242 -0.092 RESID 318 (T): N 116.359 116.359 119.486 -3.127 RESID 318 (T): HA 4.389 4.389 4.536 -0.147 RESID 318 (T): CA 61.590 61.590 61.240 0.350 RESID 318 (T): CB 69.800 69.800 69.735 0.065 RESID 318 (T): H 8.148 8.148 7.966 0.182 RESID 319 (T): HA 4.299 4.299 4.652 -0.353 RESID 319 (T): C 173.483 173.483 174.013 -0.530 RESID 319 (T): CA 61.340 61.340 61.698 -0.358 RESID 319 (T): CB 69.590 69.590 69.700 -0.110 N HA C CA CB H RESID 223 (D): 1.252 -0.293 -1.416 -0.508 -0.043 -0.083 RESID 224 (L): 1.726 0.221 -1.703 -1.342 0.360 0.229 RESID 225 (E): 2.213 0.127 -1.138 -1.609 0.729 -0.084 RESID 226 (S): 0.758 -0.093 -0.623 -0.641 0.108 -0.167 RESID 227 (A): 1.213 -0.013 -0.494 -1.494 0.136 0.246 RESID 228 (R): 0.880 0.002 -1.128 -0.997 0.209 -0.059 RESID 229 (L): 3.761 -0.146 0.088 -1.155 0.928 0.011 RESID 230 (A): 2.712 -0.080 -0.434 -0.370 -0.150 0.413 RESID 231 (S): -0.500 -0.100 -1.428 -1.190 -0.047 -0.039 RESID 232 (A): 1.236 -0.001 -0.061 -0.051 0.871 0.201 RESID 233 (A): 0.169 0.183 0.085 -0.527 -0.284 -0.370 RESID 234 (R): 0.019 -0.215 ----- 1.682 0.546 0.552 RESID 236 (N): ----- 0.029 ----- -1.444 -0.552 ----- RESID 239 (A): -3.042 -0.042 0.160 -0.306 -0.476 -0.294 RESID 240 (N): 0.156 0.081 -0.575 -1.276 -0.457 0.393 RESID 241 (Q): 3.656 -0.243 -0.062 0.135 0.556 0.429 RESID 242 (T): -0.387 -0.243 -1.131 -0.475 0.097 0.616 RESID 243 (N): 0.389 -0.086 0.578 0.316 -0.009 0.211 RESID 244 (E): 0.093 0.100 -0.102 -1.004 -0.440 -0.225 RESID 245 (A): 0.427 0.009 -0.413 0.361 -0.456 0.348 RESID 246 (L): -2.201 -0.033 0.071 0.121 0.025 -0.217 RESID 247 (R): 3.507 -0.093 0.348 0.594 0.364 0.070 RESID 248 (R): 0.068 -0.143 -0.294 0.179 0.070 0.307 RESID 249 (L): -1.577 -0.117 0.057 -0.037 0.326 -0.131 RESID 250 (T): -0.633 -0.259 2.244 0.890 -0.207 -0.009 RESID 251 (Q): 5.476 -0.269 -0.023 1.359 -0.134 0.413 RESID 252 (E): -0.655 -0.093 -0.587 -0.323 -0.946 -0.024 RESID 253 (G): -0.355 ----- 0.739 0.994 ----- -0.195 RESID 254 (V): -1.690 -0.489 0.146 0.809 -0.692 -0.576 RESID 255 (D): -2.810 -0.235 -1.075 -1.373 -2.044 -0.360 RESID 256 (M): 4.369 0.296 0.496 -3.710 -1.114 -0.383 RESID 257 (E): 1.837 0.039 -0.023 -0.760 -0.101 -0.826 RESID 258 (R): 4.172 -0.141 0.571 -0.171 -0.733 0.162 RESID 259 (L): -1.412 -0.040 0.263 0.040 -0.918 -0.230 RESID 260 (R): 2.116 -0.210 1.012 1.107 -0.332 0.328 RESID 261 (T): 0.709 -0.151 0.635 -0.939 0.302 0.458 RESID 262 (S): 2.219 -0.334 0.866 2.795 0.147 0.772 RESID 263 (L): 1.608 -0.269 -0.208 0.886 0.170 0.850 RESID 264 (G): -0.038 ----- -0.145 0.750 ----- -0.338 RESID 265 (R): -3.215 0.160 0.754 -0.651 0.416 -0.434 RESID 266 (Y): 2.539 ----- ----- ----- 0.532 0.539 RESID 267 (I): ----- -0.444 ----- 0.668 -0.097 ----- RESID 270 (L): ----- -0.168 -0.693 1.289 0.729 ----- RESID 271 (E): 6.825 ----- ----- ----- ----- -0.649 RESID 272 (P): ----- -0.383 ----- 0.291 -0.494 ----- RESID 273 (L): ----- -0.625 ----- 0.428 1.876 ----- RESID 274 (P): ----- -0.091 ----- -0.208 0.376 ----- RESID 275 (P): ----- -0.287 -0.182 0.490 0.460 ----- RESID 276 (D): -5.113 -0.214 0.508 -1.607 -1.226 0.074 RESID 277 (L): 1.199 0.043 -0.666 -1.002 0.143 -0.333 RESID 278 (R): 0.469 -0.370 -0.215 0.627 -1.006 -0.307 RESID 279 (R): -2.249 -0.125 0.415 -0.232 0.235 -0.179 RESID 280 (A): -1.099 -0.066 0.930 0.072 -1.324 -0.138 RESID 281 (L): -0.405 0.009 -0.684 0.152 -1.395 0.072 RESID 282 (E): 1.154 -0.224 2.272 0.405 0.038 0.036 RESID 283 (S): 1.633 -0.066 -0.874 0.406 -0.265 0.467 RESID 284 (V): -6.296 0.699 -1.954 -3.899 -0.994 -0.332 RESID 285 (G): 1.050 ----- -0.171 1.385 ----- -0.261 RESID 286 (I): -1.051 -0.017 -1.592 -2.385 -0.606 0.032 RESID 287 (N): -2.399 -0.094 ----- -1.067 -1.704 -0.249 RESID 288 (P): ----- 0.084 -1.653 -1.171 -0.482 ----- RESID 289 (F): 1.397 0.106 -1.213 -0.112 1.597 0.094 RESID 290 (I): -1.089 -0.468 ----- 0.579 -1.007 -0.296 RESID 291 (P): ----- -0.499 -0.810 0.361 -0.364 ----- RESID 292 (E): 0.265 -0.059 -0.948 -0.762 0.656 -0.324 RESID 293 (E): -1.789 0.010 -1.385 -1.783 0.886 -0.617 RESID 294 (L): 1.990 -0.170 -0.209 0.202 -0.413 0.308 RESID 295 (S): 3.261 0.201 0.148 -1.224 2.223 -0.005 RESID 296 (L): 9.356 0.742 1.051 -0.225 3.336 -0.121 RESID 297 (V): 0.410 -0.082 -0.979 -1.714 -0.067 0.335 RESID 298 (D): 3.168 -0.033 -0.676 -0.268 -0.277 0.344 RESID 299 (H): 7.466 -0.096 ----- 2.788 2.958 0.045 RESID 300 (P): ----- -0.024 ----- 0.696 0.767 ----- RESID 301 (V): ----- -0.116 0.158 2.448 0.899 ----- RESID 302 (L): -0.144 0.327 1.902 -0.420 -0.966 0.088 RESID 303 (N): 2.214 0.061 0.272 -0.068 0.190 0.527 RESID 304 (F): 0.095 -0.042 -1.124 0.709 0.224 0.697 RESID 305 (S): -1.646 -0.080 0.215 -0.486 -0.033 0.056 RESID 306 (A): -1.197 0.143 1.005 0.021 -0.306 -0.117 RESID 307 (A): 1.165 -0.123 0.716 0.153 0.405 0.095 RESID 308 (L): 1.747 -0.115 -0.152 -0.059 -0.380 0.811 RESID 309 (N): 1.041 -0.252 0.458 0.757 -0.012 -0.173 RESID 310 (R): -0.466 -0.126 0.282 0.900 0.294 -0.158 RESID 311 (M): -0.458 -0.171 0.810 -0.042 -0.088 0.242 RESID 312 (L): -0.023 -0.034 -0.124 -0.565 -0.131 0.150 RESID 313 (A): 1.082 0.184 0.149 -1.036 0.359 -0.119 RESID 314 (S): -0.481 0.061 -1.547 -1.475 0.125 -0.023 RESID 315 (R): 1.749 0.115 -1.270 -1.596 -0.051 0.124 RESID 316 (Q): 1.315 -0.086 0.383 1.165 2.116 0.307 RESID 317 (T): -1.701 0.026 0.100 -1.251 1.962 -0.092 RESID 318 (T): -3.127 -0.147 ----- 0.350 0.065 0.182 RESID 319 (T): ----- -0.353 -0.530 -0.358 -0.110 ----- DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 80 Average Difference: -0.626 +/- 2.517 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 94 Average Difference: 0.067 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 80 Average Difference: 0.150 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 91 Average Difference: 0.173 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 89 Average Difference: -0.050 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 80 Average Difference: -0.039 +/- 0.347 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.770 -0.514 RESID 222 (L): C 176.864 176.864 176.523 0.341 RESID 222 (L): CA 55.050 55.050 54.238 0.812 RESID 222 (L): CB 42.680 42.680 43.077 -0.397 RESID 223 (D): N 121.722 121.722 122.301 -0.579 RESID 223 (D): HA 4.513 4.513 4.702 -0.189 RESID 223 (D): C 176.282 176.282 176.492 -0.210 RESID 223 (D): CA 54.020 54.020 54.750 -0.730 RESID 223 (D): CB 40.810 40.810 38.979 1.831 RESID 223 (D): H 8.410 8.410 8.806 -0.396 RESID 224 (L): N 122.932 122.932 120.817 2.115 RESID 224 (L): HA 4.129 4.129 3.880 0.249 RESID 224 (L): C 176.942 176.942 178.555 -1.613 RESID 224 (L): CA 56.060 56.060 57.967 -1.907 RESID 224 (L): CB 42.040 42.040 41.764 0.276 RESID 224 (L): H 8.234 8.234 7.730 0.504 RESID 225 (E): N 120.486 120.486 117.685 2.801 RESID 225 (E): HA 4.112 4.112 4.045 0.067 RESID 225 (E): C 177.905 177.905 179.075 -1.170 RESID 225 (E): CA 57.800 57.800 59.044 -1.244 RESID 225 (E): CB 29.460 29.460 28.634 0.825 RESID 225 (E): H 8.335 8.335 8.631 -0.296 RESID 226 (S): N 115.684 115.684 115.047 0.637 RESID 226 (S): HA 4.163 4.163 4.305 -0.142 RESID 226 (S): C 175.778 175.778 176.096 -0.318 RESID 226 (S): CA 60.230 60.230 60.953 -0.723 RESID 226 (S): CB 62.810 62.810 63.003 -0.193 RESID 226 (S): H 8.130 8.130 8.118 0.012 RESID 227 (A): N 125.102 125.102 123.459 1.643 RESID 227 (A): HA 4.163 4.163 4.291 -0.128 RESID 227 (A): C 178.823 178.823 179.304 -0.481 RESID 227 (A): CA 53.480 53.480 54.692 -1.212 RESID 227 (A): CB 18.770 18.770 18.581 0.189 RESID 227 (A): H 8.022 8.022 8.097 -0.075 RESID 228 (R): N 119.632 119.632 118.645 0.987 RESID 228 (R): HA 4.095 4.095 4.105 -0.010 RESID 228 (R): C 177.692 177.692 178.571 -0.879 RESID 228 (R): CA 57.810 57.810 58.940 -1.130 RESID 228 (R): CB 30.250 30.250 29.944 0.306 RESID 228 (R): H 7.973 7.973 8.122 -0.149 RESID 229 (L): N 121.571 121.571 117.732 3.839 RESID 229 (L): HA 4.139 4.139 4.441 -0.302 RESID 229 (L): C 178.207 178.207 178.442 -0.235 RESID 229 (L): CA 56.370 56.370 57.454 -1.084 RESID 229 (L): CB 41.910 41.910 41.134 0.776 RESID 229 (L): H 7.973 7.973 7.447 0.526 RESID 230 (A): N 123.457 123.457 122.330 1.127 RESID 230 (A): HA 4.163 4.163 4.036 0.127 RESID 230 (A): C 178.767 178.767 179.697 -0.930 RESID 230 (A): CA 53.750 53.750 55.006 -1.256 RESID 230 (A): CB 18.930 18.930 17.912 1.018 RESID 230 (A): H 8.033 8.033 7.689 0.344 RESID 231 (S): N 113.967 113.967 114.426 -0.459 RESID 231 (S): HA 4.223 4.223 4.114 0.109 RESID 231 (S): C 175.129 175.129 176.036 -0.907 RESID 231 (S): CA 59.200 59.200 61.089 -1.889 RESID 231 (S): CB 63.420 63.420 63.164 0.256 RESID 231 (S): H 7.993 7.993 8.140 -0.147 RESID 232 (A): N 124.915 124.915 122.499 2.416 RESID 232 (A): HA 4.161 4.161 4.075 0.086 RESID 232 (A): C 177.994 177.994 179.677 -1.683 RESID 232 (A): CA 53.580 53.580 54.411 -0.831 RESID 232 (A): CB 19.000 19.000 18.640 0.360 RESID 232 (A): H 7.991 7.991 7.425 0.566 RESID 233 (A): N 121.669 121.669 121.870 -0.201 RESID 233 (A): HA 4.160 4.160 4.167 -0.007 RESID 233 (A): C 178.229 178.229 179.564 -1.335 RESID 233 (A): CA 52.820 52.820 54.479 -1.659 RESID 233 (A): CB 18.710 18.710 18.986 -0.276 RESID 233 (A): H 7.905 7.905 7.680 0.225 RESID 234 (R): N 119.036 119.036 116.326 2.710 RESID 234 (R): HA 4.136 4.136 4.500 -0.364 RESID 234 (R): CA 56.680 56.680 56.096 0.584 RESID 234 (R): CB 30.300 30.300 29.658 0.642 RESID 234 (R): H 7.919 7.919 7.729 0.190 RESID 236 (N): HA 4.564 4.564 4.504 0.060 RESID 236 (N): CA 53.300 53.300 53.312 -0.012 RESID 236 (N): CB 38.760 38.760 38.621 0.139 RESID 239 (A): N 125.624 125.624 123.673 1.951 RESID 239 (A): HA 4.168 4.168 4.272 -0.104 RESID 239 (A): C 178.666 178.666 178.774 -0.108 RESID 239 (A): CA 53.790 53.790 54.279 -0.489 RESID 239 (A): CB 18.420 18.420 18.791 -0.371 RESID 239 (A): H 8.377 8.377 8.567 -0.190 RESID 240 (N): N 117.059 117.059 116.464 0.595 RESID 240 (N): HA 4.497 4.497 4.423 0.074 RESID 240 (N): C 176.920 176.920 177.388 -0.468 RESID 240 (N): CA 55.100 55.100 56.294 -1.194 RESID 240 (N): CB 38.200 38.200 38.346 -0.146 RESID 240 (N): H 8.260 8.260 8.680 -0.420 RESID 241 (Q): N 120.699 120.699 117.778 2.921 RESID 241 (Q): HA 4.081 4.081 4.340 -0.259 RESID 241 (Q): C 178.565 178.565 178.553 0.012 RESID 241 (Q): CA 58.480 58.480 58.563 -0.083 RESID 241 (Q): CB 28.580 28.580 28.675 -0.095 RESID 241 (Q): H 8.251 8.251 7.812 0.439 RESID 242 (T): N 117.752 117.752 117.341 0.411 RESID 242 (T): HA 3.908 3.908 4.194 -0.286 RESID 242 (T): C 175.330 175.330 176.526 -1.196 RESID 242 (T): CA 66.630 66.630 67.191 -0.561 RESID 242 (T): CB 68.500 68.500 68.482 0.018 RESID 242 (T): H 8.216 8.216 7.604 0.612 RESID 243 (N): N 119.988 119.988 119.517 0.471 RESID 243 (N): HA 4.350 4.350 4.504 -0.154 RESID 243 (N): C 178.028 178.028 177.311 0.717 RESID 243 (N): CA 56.220 56.220 56.508 -0.288 RESID 243 (N): CB 38.000 38.000 38.577 -0.577 RESID 243 (N): H 8.288 8.288 7.964 0.324 RESID 244 (E): N 121.438 121.438 120.621 0.817 RESID 244 (E): HA 4.117 4.117 4.135 -0.018 RESID 244 (E): C 178.218 178.218 178.387 -0.169 RESID 244 (E): CA 58.720 58.720 59.355 -0.635 RESID 244 (E): CB 29.250 29.250 29.410 -0.160 RESID 244 (E): H 8.210 8.210 8.465 -0.255 RESID 245 (A): N 122.967 122.967 123.509 -0.542 RESID 245 (A): HA 4.047 4.047 4.036 0.011 RESID 245 (A): C 179.483 179.483 179.643 -0.160 RESID 245 (A): CA 55.630 55.630 55.213 0.417 RESID 245 (A): CB 18.150 18.150 18.482 -0.332 RESID 245 (A): H 7.991 7.991 7.615 0.376 RESID 246 (L): N 116.564 116.564 118.949 -2.385 RESID 246 (L): HA 3.920 3.920 3.966 -0.046 RESID 246 (L): C 179.673 179.673 179.476 0.197 RESID 246 (L): CA 58.090 58.090 58.078 0.012 RESID 246 (L): CB 41.550 41.550 41.548 0.002 RESID 246 (L): H 8.094 8.094 8.033 0.061 RESID 247 (R): N 121.313 121.313 117.345 3.968 RESID 247 (R): HA 3.932 3.932 4.069 -0.137 RESID 247 (R): C 178.979 178.979 178.746 0.233 RESID 247 (R): CA 59.720 59.720 58.846 0.874 RESID 247 (R): CB 30.100 30.100 29.590 0.510 RESID 247 (R): H 8.065 8.065 7.898 0.167 RESID 248 (R): N 120.157 120.157 120.247 -0.090 RESID 248 (R): HA 3.934 3.934 4.077 -0.143 RESID 248 (R): C 178.811 178.811 179.067 -0.256 RESID 248 (R): CA 59.470 59.470 59.289 0.181 RESID 248 (R): CB 30.100 30.100 30.060 0.040 RESID 248 (R): H 8.394 8.394 8.120 0.274 RESID 249 (L): N 117.791 117.791 119.017 -1.226 RESID 249 (L): HA 3.899 3.899 4.048 -0.149 RESID 249 (L): C 178.722 178.722 178.689 0.033 RESID 249 (L): CA 57.930 57.930 58.102 -0.172 RESID 249 (L): CB 41.670 41.670 41.275 0.395 RESID 249 (L): H 8.216 8.216 8.603 -0.387 RESID 250 (T): N 114.180 114.180 114.607 -0.427 RESID 250 (T): HA 3.995 3.995 4.283 -0.288 RESID 250 (T): C 178.990 178.990 176.736 2.254 RESID 250 (T): CA 66.700 66.700 66.130 0.570 RESID 250 (T): CB 68.670 68.670 68.623 0.047 RESID 250 (T): H 7.837 7.837 7.874 -0.037 RESID 251 (Q): N 123.351 123.351 117.857 5.494 RESID 251 (Q): HA 4.000 4.000 4.237 -0.237 RESID 251 (Q): C 177.658 177.658 177.458 0.200 RESID 251 (Q): CA 58.420 58.420 56.987 1.433 RESID 251 (Q): CB 28.430 28.430 28.429 0.001 RESID 251 (Q): H 8.213 8.213 7.667 0.546 RESID 252 (E): N 117.329 117.329 119.075 -1.746 RESID 252 (E): HA 4.172 4.172 4.235 -0.063 RESID 252 (E): C 176.964 176.964 177.158 -0.194 RESID 252 (E): CA 56.490 56.490 57.042 -0.552 RESID 252 (E): CB 29.430 29.430 30.361 -0.931 RESID 252 (E): H 7.880 7.880 7.888 -0.008 RESID 253 (G): N 106.318 106.318 106.609 -0.291 RESID 253 (G): C 174.838 174.838 174.232 0.606 RESID 253 (G): CA 45.670 45.670 44.595 1.075 RESID 253 (G): H 7.658 7.658 7.619 0.039 RESID 254 (V): N 121.793 121.793 124.393 -2.600 RESID 254 (V): HA 3.540 3.540 4.058 -0.518 RESID 254 (V): C 175.039 175.039 175.348 -0.309 RESID 254 (V): CA 63.390 63.390 61.985 1.405 RESID 254 (V): CB 31.680 31.680 31.181 0.499 RESID 254 (V): H 7.388 7.388 7.930 -0.542 RESID 255 (D): N 125.624 125.624 128.289 -2.665 RESID 255 (D): HA 4.480 4.480 4.664 -0.184 RESID 255 (D): C 176.248 176.248 177.555 -1.307 RESID 255 (D): CA 53.500 53.500 55.083 -1.583 RESID 255 (D): CB 40.080 40.080 42.388 -2.308 RESID 255 (D): H 8.388 8.388 8.654 -0.266 RESID 256 (M): N 127.494 127.494 121.720 5.774 RESID 256 (M): HA 4.304 4.304 4.098 0.205 RESID 256 (M): C 178.576 178.576 178.146 0.430 RESID 256 (M): CA 56.190 56.190 59.738 -3.548 RESID 256 (M): CB 30.870 30.870 32.102 -1.232 RESID 256 (M): H 8.491 8.491 8.731 -0.240 RESID 257 (E): N 120.486 120.486 119.061 1.425 RESID 257 (E): HA 4.139 4.139 4.021 0.118 RESID 257 (E): C 178.990 178.990 178.729 0.261 RESID 257 (E): CA 58.930 58.930 59.663 -0.733 RESID 257 (E): CB 29.020 29.020 29.077 -0.057 RESID 257 (E): H 8.029 8.029 8.886 -0.857 RESID 258 (R): N 122.950 122.950 118.504 4.446 RESID 258 (R): HA 4.004 4.004 4.160 -0.156 RESID 258 (R): C 179.617 179.617 178.729 0.888 RESID 258 (R): CA 58.650 58.650 58.628 0.022 RESID 258 (R): CB 29.320 29.320 29.383 -0.063 RESID 258 (R): H 7.819 7.819 8.329 -0.510 RESID 259 (L): N 120.727 120.727 121.777 -1.050 RESID 259 (L): HA 3.997 3.997 4.083 -0.086 RESID 259 (L): C 178.408 178.408 178.311 0.097 RESID 259 (L): CA 58.290 58.290 58.145 0.145 RESID 259 (L): CB 40.720 40.720 41.653 -0.933 RESID 259 (L): H 8.372 8.372 8.482 -0.110 RESID 260 (R): N 120.494 120.494 118.654 1.840 RESID 260 (R): HA 3.803 3.803 4.022 -0.219 RESID 260 (R): C 179.561 179.561 178.758 0.803 RESID 260 (R): CA 60.510 60.510 59.403 1.107 RESID 260 (R): CB 29.300 29.300 29.782 -0.482 RESID 260 (R): H 8.342 8.342 8.061 0.281 RESID 261 (T): N 116.902 116.902 115.828 1.074 RESID 261 (T): HA 3.891 3.891 4.094 -0.203 RESID 261 (T): C 177.647 177.647 176.597 1.050 RESID 261 (T): CA 66.210 66.210 66.701 -0.491 RESID 261 (T): CB 68.600 68.600 68.337 0.263 RESID 261 (T): H 8.530 8.530 8.121 0.409 RESID 262 (S): N 119.054 119.054 118.258 0.796 RESID 262 (S): HA 4.095 4.095 4.183 -0.088 RESID 262 (S): C 177.188 177.188 176.536 0.652 RESID 262 (S): CA 63.230 63.230 62.330 0.900 RESID 262 (S): CB 62.900 62.900 62.968 -0.067 RESID 262 (S): H 8.645 8.645 8.055 0.590 RESID 263 (L): N 124.426 124.426 122.944 1.482 RESID 263 (L): HA 4.091 4.091 4.231 -0.140 RESID 263 (L): C 178.442 178.442 178.625 -0.183 RESID 263 (L): CA 58.180 58.180 57.252 0.928 RESID 263 (L): CB 41.650 41.650 41.372 0.278 RESID 263 (L): H 9.080 9.080 8.221 0.859 RESID 264 (G): N 106.114 106.114 105.733 0.381 RESID 264 (G): C 176.069 176.069 176.373 -0.304 RESID 264 (G): CA 47.700 47.700 46.788 0.912 RESID 264 (G): H 7.999 7.999 8.373 -0.374 RESID 265 (R): N 119.392 119.392 122.521 -3.129 RESID 265 (R): HA 4.091 4.091 4.173 -0.082 RESID 265 (R): C 178.532 178.532 178.103 0.429 RESID 265 (R): CA 58.990 58.990 58.830 0.160 RESID 265 (R): CB 30.530 30.530 30.175 0.354 RESID 265 (R): H 7.588 7.588 8.050 -0.462 RESID 266 (Y): N 122.734 122.734 120.967 1.767 RESID 266 (Y): CB 38.920 38.920 38.653 0.267 RESID 266 (Y): H 8.043 8.043 7.701 0.342 RESID 267 (I): HA 3.241 3.241 3.781 -0.540 RESID 267 (I): CA 65.030 65.030 63.801 1.229 RESID 267 (I): CB 38.060 38.060 38.579 -0.519 RESID 270 (L): HA 4.257 4.257 4.240 0.017 RESID 270 (L): C 176.483 176.483 174.943 1.540 RESID 270 (L): CA 55.480 55.480 56.143 -0.663 RESID 270 (L): CB 42.590 42.590 42.719 -0.129 RESID 271 (E): N 126.436 126.436 122.091 4.345 RESID 271 (E): H 7.838 7.838 8.222 -0.384 RESID 272 (P): HA 4.192 4.192 4.561 -0.369 RESID 272 (P): CA 62.950 62.950 62.888 0.062 RESID 272 (P): CB 32.070 32.070 32.296 -0.226 RESID 273 (L): HA 4.341 4.341 4.537 -0.196 RESID 273 (L): CA 52.770 52.770 53.358 -0.588 RESID 273 (L): CB 42.170 42.170 40.230 1.940 RESID 274 (P): HA 4.655 4.655 4.704 -0.049 RESID 274 (P): CA 61.260 61.260 61.504 -0.244 RESID 274 (P): CB 31.690 31.690 31.365 0.325 RESID 275 (P): HA 4.009 4.009 4.250 -0.241 RESID 275 (P): C 178.162 178.162 178.410 -0.248 RESID 275 (P): CA 65.720 65.720 65.201 0.520 RESID 275 (P): CB 32.200 32.200 31.861 0.339 RESID 276 (D): N 114.447 114.447 119.473 -5.026 RESID 276 (D): HA 4.180 4.180 4.409 -0.229 RESID 276 (D): C 178.655 178.655 177.963 0.692 RESID 276 (D): CA 56.420 56.420 57.453 -1.033 RESID 276 (D): CB 39.050 39.050 40.823 -1.773 RESID 276 (D): H 8.613 8.613 8.547 0.066 RESID 277 (L): N 121.135 121.135 120.201 0.934 RESID 277 (L): HA 4.161 4.161 4.120 0.041 RESID 277 (L): C 178.073 178.073 179.103 -1.030 RESID 277 (L): CA 56.440 56.440 57.362 -0.922 RESID 277 (L): CB 41.370 41.370 41.272 0.098 RESID 277 (L): H 7.165 7.165 7.613 -0.448 RESID 278 (R): N 120.370 120.370 119.767 0.603 RESID 278 (R): HA 3.526 3.526 3.963 -0.437 RESID 278 (R): C 177.804 177.804 178.317 -0.513 RESID 278 (R): CA 60.740 60.740 60.151 0.589 RESID 278 (R): CB 29.510 29.510 30.429 -0.919 RESID 278 (R): H 7.920 7.920 7.974 -0.054 RESID 279 (R): N 116.422 116.422 118.812 -2.390 RESID 279 (R): HA 4.004 4.004 4.088 -0.084 RESID 279 (R): C 178.935 178.935 178.536 0.399 RESID 279 (R): CA 58.570 58.570 58.961 -0.391 RESID 279 (R): CB 29.850 29.850 29.590 0.260 RESID 279 (R): H 7.866 7.866 7.868 -0.002 RESID 280 (A): N 122.185 122.185 122.935 -0.750 RESID 280 (A): HA 4.019 4.019 4.270 -0.251 RESID 280 (A): C 180.524 180.524 179.592 0.932 RESID 280 (A): CA 54.880 54.880 54.646 0.234 RESID 280 (A): CB 17.110 17.110 18.529 -1.419 RESID 280 (A): H 7.585 7.585 7.746 -0.161 RESID 281 (L): N 118.396 118.396 118.773 -0.377 RESID 281 (L): HA 3.685 3.685 3.686 -0.001 RESID 281 (L): C 178.744 178.744 179.257 -0.513 RESID 281 (L): CA 57.980 57.980 57.853 0.127 RESID 281 (L): CB 40.260 40.260 41.772 -1.512 RESID 281 (L): H 7.871 7.871 7.802 0.069 RESID 282 (E): N 119.339 119.339 118.270 1.069 RESID 282 (E): HA 3.798 3.798 4.031 -0.233 RESID 282 (E): C 181.453 181.453 179.140 2.313 RESID 282 (E): CA 59.520 59.520 58.984 0.536 RESID 282 (E): CB 29.300 29.300 29.325 -0.025 RESID 282 (E): H 8.144 8.144 8.011 0.133 RESID 283 (S): N 115.959 115.959 115.028 0.931 RESID 283 (S): HA 4.208 4.208 4.196 0.012 RESID 283 (S): C 175.353 175.353 176.685 -1.332 RESID 283 (S): CA 61.420 61.420 60.967 0.453 RESID 283 (S): CB 62.680 62.680 63.058 -0.378 RESID 283 (S): H 8.221 8.221 7.693 0.528 RESID 284 (V): N 112.019 112.019 117.519 -5.500 RESID 284 (V): HA 4.569 4.569 3.776 0.793 RESID 284 (V): C 175.520 175.520 176.922 -1.402 RESID 284 (V): CA 60.210 60.210 64.512 -4.302 RESID 284 (V): CB 30.920 30.920 32.219 -1.299 RESID 284 (V): H 7.161 7.161 7.441 -0.280 RESID 285 (G): N 107.563 107.563 106.313 1.250 RESID 285 (G): C 173.987 173.987 174.086 -0.099 RESID 285 (G): CA 46.030 46.030 44.523 1.507 RESID 285 (G): H 7.569 7.569 7.792 -0.223 RESID 286 (I): N 122.078 122.078 122.355 -0.277 RESID 286 (I): HA 3.915 3.915 4.142 -0.227 RESID 286 (I): C 173.103 173.103 174.486 -1.383 RESID 286 (I): CA 58.740 58.740 60.576 -1.836 RESID 286 (I): CB 37.080 37.080 38.391 -1.311 RESID 286 (I): H 7.763 7.763 7.961 -0.198 RESID 287 (N): N 124.693 124.693 126.519 -1.826 RESID 287 (N): HA 4.718 4.718 4.945 -0.227 RESID 287 (N): CA 50.100 50.100 50.348 -0.248 RESID 287 (N): CB 38.440 38.440 39.762 -1.322 RESID 287 (N): H 8.158 8.158 8.675 -0.517 RESID 288 (P): HA 4.194 4.194 4.399 -0.205 RESID 288 (P): C 175.039 175.039 175.720 -0.681 RESID 288 (P): CA 62.930 62.930 63.276 -0.346 RESID 288 (P): CB 31.450 31.450 31.944 -0.494 RESID 289 (F): N 120.797 120.797 120.619 0.178 RESID 289 (F): HA 4.554 4.554 4.458 0.096 RESID 289 (F): C 174.591 174.591 174.900 -0.309 RESID 289 (F): CA 57.910 57.910 56.751 1.159 RESID 289 (F): CB 39.960 39.960 39.095 0.865 RESID 289 (F): H 7.737 7.737 7.580 0.157 RESID 290 (I): N 124.604 124.604 126.062 -1.458 RESID 290 (I): HA 4.158 4.158 4.434 -0.276 RESID 290 (I): CA 58.000 58.000 58.258 -0.258 RESID 290 (I): CB 38.920 38.920 38.577 0.343 RESID 290 (I): H 7.871 7.871 8.255 -0.384 RESID 291 (P): HA 4.192 4.192 4.758 -0.566 RESID 291 (P): C 176.640 176.640 177.694 -1.054 RESID 291 (P): CA 62.960 62.960 62.308 0.652 RESID 291 (P): CB 32.270 32.270 32.850 -0.580 RESID 292 (E): N 119.552 119.552 120.322 -0.770 RESID 292 (E): HA 3.975 3.975 3.921 0.054 RESID 292 (E): C 176.920 176.920 178.110 -1.190 RESID 292 (E): CA 57.640 57.640 59.092 -1.452 RESID 292 (E): CB 29.560 29.560 28.969 0.591 RESID 292 (E): H 8.505 8.505 8.812 -0.307 RESID 293 (E): N 117.664 117.664 119.284 -1.620 RESID 293 (E): HA 4.173 4.173 4.120 0.053 RESID 293 (E): C 176.181 176.181 177.888 -1.707 RESID 293 (E): CA 56.740 56.740 58.591 -1.851 RESID 293 (E): CB 29.920 29.920 28.991 0.930 RESID 293 (E): H 8.145 8.145 8.705 -0.560 RESID 294 (L): N 121.251 121.251 119.656 1.595 RESID 294 (L): HA 4.155 4.155 4.219 -0.064 RESID 294 (L): C 176.785 176.785 177.452 -0.667 RESID 294 (L): CA 55.430 55.430 56.135 -0.705 RESID 294 (L): CB 42.040 42.040 42.346 -0.306 RESID 294 (L): H 7.874 7.874 7.534 0.340 RESID 295 (S): N 115.034 115.034 111.914 3.120 RESID 295 (S): HA 4.329 4.329 4.121 0.208 RESID 295 (S): C 174.558 174.558 174.170 0.388 RESID 295 (S): CA 58.150 58.150 59.726 -1.576 RESID 295 (S): CB 63.520 63.520 61.271 2.249 RESID 295 (S): H 8.073 8.073 7.720 0.353 RESID 296 (L): N 123.661 123.661 111.338 12.323 RESID 296 (L): HA 4.302 4.302 3.223 1.079 RESID 296 (L): C 176.920 176.920 176.372 0.548 RESID 296 (L): CA 55.230 55.230 56.225 -0.995 RESID 296 (L): CB 42.490 42.490 39.328 3.162 RESID 296 (L): H 7.993 7.993 8.225 -0.232 RESID 297 (V): N 118.129 118.129 118.169 -0.040 RESID 297 (V): HA 3.906 3.906 4.005 -0.099 RESID 297 (V): C 175.688 175.688 176.977 -1.289 RESID 297 (V): CA 62.810 62.810 64.965 -2.155 RESID 297 (V): CB 32.310 32.310 32.605 -0.295 RESID 297 (V): H 7.778 7.778 7.399 0.379 RESID 298 (D): N 121.455 121.455 119.965 1.490 RESID 298 (D): HA 4.574 4.574 4.755 -0.181 RESID 298 (D): C 175.017 175.017 174.851 0.166 RESID 298 (D): CA 53.950 53.950 53.801 0.149 RESID 298 (D): CB 40.950 40.950 39.718 1.232 RESID 298 (D): H 8.175 8.175 7.794 0.381 RESID 299 (H): N 122.309 122.309 118.078 4.231 RESID 299 (H): HA 4.576 4.576 5.013 -0.437 RESID 299 (H): CA 56.230 56.230 52.730 3.501 RESID 299 (H): CB 32.730 32.730 30.640 2.090 RESID 299 (H): H 7.869 7.869 8.001 -0.132 RESID 300 (P): HA 4.288 4.288 4.239 0.049 RESID 300 (P): CA 65.570 65.570 64.976 0.594 RESID 300 (P): CB 32.610 32.610 32.069 0.541 RESID 301 (V): HA 3.687 3.687 3.785 -0.098 RESID 301 (V): C 177.457 177.457 177.571 -0.114 RESID 301 (V): CA 66.340 66.340 64.500 1.840 RESID 301 (V): CB 31.250 31.250 31.087 0.163 RESID 302 (L): N 121.989 121.989 122.070 -0.081 RESID 302 (L): HA 4.102 4.102 3.863 0.239 RESID 302 (L): C 179.953 179.953 178.240 1.713 RESID 302 (L): CA 57.890 57.890 58.384 -0.494 RESID 302 (L): CB 40.690 40.690 41.736 -1.046 RESID 302 (L): H 7.441 7.441 6.995 0.446 RESID 303 (N): N 119.534 119.534 117.159 2.375 RESID 303 (N): HA 4.403 4.403 4.384 0.019 RESID 303 (N): C 178.028 178.028 177.685 0.343 RESID 303 (N): CA 56.270 56.270 56.160 0.110 RESID 303 (N): CB 38.260 38.260 37.737 0.523 RESID 303 (N): H 8.263 8.263 7.788 0.475 RESID 304 (F): N 121.562 121.562 121.803 -0.241 RESID 304 (F): HA 4.007 4.007 4.117 -0.110 RESID 304 (F): C 176.013 176.013 176.952 -0.939 RESID 304 (F): CA 61.860 61.860 61.039 0.821 RESID 304 (F): CB 39.280 39.280 39.224 0.056 RESID 304 (F): H 8.254 8.254 7.870 0.384 RESID 305 (S): N 113.336 113.336 115.018 -1.682 RESID 305 (S): HA 3.800 3.800 3.925 -0.125 RESID 305 (S): C 176.942 176.942 176.712 0.230 RESID 305 (S): CA 61.340 61.340 61.587 -0.247 RESID 305 (S): CB 63.100 63.100 62.950 0.150 RESID 305 (S): H 8.394 8.394 8.048 0.346 RESID 306 (A): N 122.185 122.185 123.534 -1.349 RESID 306 (A): HA 4.100 4.100 4.013 0.087 RESID 306 (A): C 180.211 180.211 179.064 1.147 RESID 306 (A): CA 55.180 55.180 55.095 0.085 RESID 306 (A): CB 17.800 17.800 18.076 -0.276 RESID 306 (A): H 7.969 7.969 7.754 0.215 RESID 307 (A): N 121.687 121.687 120.743 0.944 RESID 307 (A): HA 3.894 3.894 4.037 -0.143 RESID 307 (A): C 180.188 180.188 179.493 0.695 RESID 307 (A): CA 54.790 54.790 54.648 0.142 RESID 307 (A): CB 18.730 18.730 18.315 0.415 RESID 307 (A): H 7.654 7.654 7.625 0.029 RESID 308 (L): N 122.140 122.140 120.285 1.855 RESID 308 (L): HA 3.726 3.726 3.855 -0.129 RESID 308 (L): C 177.737 177.737 177.736 0.001 RESID 308 (L): CA 57.560 57.560 57.640 -0.080 RESID 308 (L): CB 41.140 41.140 41.438 -0.298 RESID 308 (L): H 8.430 8.430 7.672 0.758 RESID 309 (N): N 117.470 117.470 117.058 0.412 RESID 309 (N): HA 4.127 4.127 4.328 -0.201 RESID 309 (N): C 178.061 178.061 177.735 0.326 RESID 309 (N): CA 56.770 56.770 56.062 0.708 RESID 309 (N): CB 38.260 38.260 38.000 0.260 RESID 309 (N): H 8.169 8.169 8.196 -0.027 RESID 310 (R): N 119.250 119.250 119.525 -0.275 RESID 310 (R): HA 3.971 3.971 4.081 -0.110 RESID 310 (R): C 178.666 178.666 178.467 0.199 RESID 310 (R): CA 59.330 59.330 58.429 0.901 RESID 310 (R): CB 30.050 30.050 29.737 0.313 RESID 310 (R): H 7.760 7.760 7.937 -0.177 RESID 311 (M): N 120.530 120.530 120.954 -0.424 RESID 311 (M): HA 3.964 3.964 4.126 -0.162 RESID 311 (M): C 178.834 178.834 178.106 0.728 RESID 311 (M): CA 58.970 58.970 58.974 -0.004 RESID 311 (M): CB 32.570 32.570 32.718 -0.148 RESID 311 (M): H 7.990 7.990 7.759 0.231 RESID 312 (L): N 118.405 118.405 117.420 0.985 RESID 312 (L): HA 4.030 4.030 4.102 -0.072 RESID 312 (L): C 178.699 178.699 178.340 0.359 RESID 312 (L): CA 56.610 56.610 56.696 -0.086 RESID 312 (L): CB 41.180 41.180 41.549 -0.369 RESID 312 (L): H 7.981 7.981 7.769 0.212 RESID 313 (A): N 122.078 122.078 120.629 1.449 RESID 313 (A): HA 4.168 4.168 4.121 0.047 RESID 313 (A): C 178.912 178.912 178.529 0.383 RESID 313 (A): CA 53.950 53.950 54.429 -0.479 RESID 313 (A): CB 18.350 18.350 18.487 -0.137 RESID 313 (A): H 7.765 7.765 7.784 -0.019 RESID 314 (S): N 112.775 112.775 112.525 0.250 RESID 314 (S): HA 4.329 4.329 4.265 0.064 RESID 314 (S): C 174.770 174.770 176.438 -1.668 RESID 314 (S): CA 59.200 59.200 60.022 -0.822 RESID 314 (S): CB 63.340 63.340 63.131 0.209 RESID 314 (S): H 7.683 7.683 7.705 -0.022 RESID 315 (R): N 121.464 121.464 119.100 2.364 RESID 315 (R): HA 4.244 4.244 4.216 0.028 RESID 315 (R): C 176.338 176.338 175.630 0.708 RESID 315 (R): CA 56.710 56.710 57.594 -0.884 RESID 315 (R): CB 30.690 30.690 30.819 -0.129 RESID 315 (R): H 7.690 7.690 7.670 0.020 RESID 316 (Q): N 120.424 120.424 116.733 3.691 RESID 316 (Q): HA 4.321 4.321 4.591 -0.270 RESID 316 (Q): C 176.136 176.136 173.955 2.181 RESID 316 (Q): CA 55.570 55.570 54.287 1.283 RESID 316 (Q): CB 29.390 29.390 31.220 -1.830 RESID 316 (Q): H 8.111 8.111 7.171 0.940 RESID 317 (T): N 115.248 115.248 113.156 2.092 RESID 317 (T): HA 4.345 4.345 4.598 -0.253 RESID 317 (T): C 174.569 174.569 174.169 0.400 RESID 317 (T): CA 61.590 61.590 62.044 -0.454 RESID 317 (T): CB 69.540 69.540 69.924 -0.384 RESID 317 (T): H 8.150 8.150 8.288 -0.138 RESID 318 (T): N 116.359 116.359 121.072 -4.713 RESID 318 (T): HA 4.389 4.389 4.656 -0.267 RESID 318 (T): CA 61.590 61.590 61.890 -0.300 RESID 318 (T): CB 69.800 69.800 69.285 0.515 RESID 318 (T): H 8.148 8.148 8.229 -0.081 RESID 319 (T): HA 4.299 4.299 4.388 -0.089 RESID 319 (T): C 173.483 173.483 174.842 -1.359 RESID 319 (T): CA 61.340 61.340 62.133 -0.793 RESID 319 (T): CB 69.590 69.590 69.384 0.206 N HA C CA CB H RESID 223 (D): -0.579 -0.189 -0.210 -0.730 1.831 -0.396 RESID 224 (L): 2.115 0.249 -1.613 -1.907 0.276 0.504 RESID 225 (E): 2.801 0.067 -1.170 -1.244 0.825 -0.296 RESID 226 (S): 0.637 -0.142 -0.318 -0.723 -0.193 0.012 RESID 227 (A): 1.643 -0.128 -0.481 -1.212 0.189 -0.075 RESID 228 (R): 0.987 -0.010 -0.879 -1.130 0.306 -0.149 RESID 229 (L): 3.839 -0.302 -0.235 -1.084 0.776 0.526 RESID 230 (A): 1.127 0.127 -0.930 -1.256 1.018 0.344 RESID 231 (S): -0.459 0.109 -0.907 -1.889 0.256 -0.147 RESID 232 (A): 2.416 0.086 -1.683 -0.831 0.360 0.566 RESID 233 (A): -0.201 -0.007 -1.335 -1.659 -0.276 0.225 RESID 234 (R): 2.710 -0.364 ----- 0.584 0.642 0.190 RESID 236 (N): ----- 0.060 ----- -0.012 0.139 ----- RESID 239 (A): 1.951 -0.104 -0.108 -0.489 -0.371 -0.190 RESID 240 (N): 0.595 0.074 -0.468 -1.194 -0.146 -0.420 RESID 241 (Q): 2.921 -0.259 0.012 -0.083 -0.095 0.439 RESID 242 (T): 0.411 -0.286 -1.196 -0.561 0.018 0.612 RESID 243 (N): 0.471 -0.154 0.717 -0.288 -0.577 0.324 RESID 244 (E): 0.817 -0.018 -0.169 -0.635 -0.160 -0.255 RESID 245 (A): -0.542 0.011 -0.160 0.417 -0.332 0.376 RESID 246 (L): -2.385 -0.046 0.197 0.012 0.002 0.061 RESID 247 (R): 3.968 -0.137 0.233 0.874 0.510 0.167 RESID 248 (R): -0.090 -0.143 -0.256 0.181 0.040 0.274 RESID 249 (L): -1.226 -0.149 0.033 -0.172 0.395 -0.387 RESID 250 (T): -0.427 -0.288 2.254 0.570 0.047 -0.037 RESID 251 (Q): 5.494 -0.237 0.200 1.433 0.001 0.546 RESID 252 (E): -1.746 -0.063 -0.194 -0.552 -0.931 -0.008 RESID 253 (G): -0.291 ----- 0.606 1.075 ----- 0.039 RESID 254 (V): -2.600 -0.518 -0.309 1.405 0.499 -0.542 RESID 255 (D): -2.665 -0.184 -1.307 -1.583 -2.308 -0.266 RESID 256 (M): 5.774 0.205 0.430 -3.548 -1.232 -0.240 RESID 257 (E): 1.425 0.118 0.261 -0.733 -0.057 -0.857 RESID 258 (R): 4.446 -0.156 0.888 0.022 -0.063 -0.510 RESID 259 (L): -1.050 -0.086 0.097 0.145 -0.933 -0.110 RESID 260 (R): 1.840 -0.219 0.803 1.107 -0.482 0.281 RESID 261 (T): 1.074 -0.203 1.050 -0.491 0.263 0.409 RESID 262 (S): 0.796 -0.088 0.652 0.900 -0.067 0.590 RESID 263 (L): 1.482 -0.140 -0.183 0.928 0.278 0.859 RESID 264 (G): 0.381 ----- -0.304 0.912 ----- -0.374 RESID 265 (R): -3.129 -0.082 0.429 0.160 0.354 -0.462 RESID 266 (Y): 1.767 ----- ----- ----- 0.267 0.342 RESID 267 (I): ----- -0.540 ----- 1.229 -0.519 ----- RESID 270 (L): ----- 0.017 1.540 -0.663 -0.129 ----- RESID 271 (E): 4.345 ----- ----- ----- ----- -0.384 RESID 272 (P): ----- -0.369 ----- 0.062 -0.226 ----- RESID 273 (L): ----- -0.196 ----- -0.588 1.940 ----- RESID 274 (P): ----- -0.049 ----- -0.244 0.325 ----- RESID 275 (P): ----- -0.241 -0.248 0.520 0.339 ----- RESID 276 (D): -5.026 -0.229 0.692 -1.033 -1.773 0.066 RESID 277 (L): 0.934 0.041 -1.030 -0.922 0.098 -0.448 RESID 278 (R): 0.603 -0.437 -0.513 0.589 -0.919 -0.054 RESID 279 (R): -2.390 -0.084 0.399 -0.391 0.260 -0.002 RESID 280 (A): -0.750 -0.251 0.932 0.234 -1.419 -0.161 RESID 281 (L): -0.377 -0.001 -0.513 0.127 -1.512 0.069 RESID 282 (E): 1.069 -0.233 2.313 0.536 -0.025 0.133 RESID 283 (S): 0.931 0.012 -1.332 0.453 -0.378 0.528 RESID 284 (V): -5.500 0.793 -1.402 -4.302 -1.299 -0.280 RESID 285 (G): 1.250 ----- -0.099 1.507 ----- -0.223 RESID 286 (I): -0.277 -0.227 -1.383 -1.836 -1.311 -0.198 RESID 287 (N): -1.826 -0.227 ----- -0.248 -1.322 -0.517 RESID 288 (P): ----- -0.205 -0.681 -0.346 -0.494 ----- RESID 289 (F): 0.178 0.096 -0.309 1.159 0.865 0.157 RESID 290 (I): -1.458 -0.276 ----- -0.258 0.343 -0.384 RESID 291 (P): ----- -0.566 -1.054 0.652 -0.580 ----- RESID 292 (E): -0.770 0.054 -1.190 -1.452 0.591 -0.307 RESID 293 (E): -1.620 0.053 -1.707 -1.851 0.930 -0.560 RESID 294 (L): 1.595 -0.064 -0.667 -0.705 -0.306 0.340 RESID 295 (S): 3.120 0.208 0.388 -1.576 2.249 0.353 RESID 296 (L): 12.323 1.079 0.548 -0.995 3.162 -0.232 RESID 297 (V): -0.040 -0.099 -1.289 -2.155 -0.295 0.379 RESID 298 (D): 1.490 -0.181 0.166 0.149 1.232 0.381 RESID 299 (H): 4.231 -0.437 ----- 3.501 2.090 -0.132 RESID 300 (P): ----- 0.049 ----- 0.594 0.541 ----- RESID 301 (V): ----- -0.098 -0.114 1.840 0.163 ----- RESID 302 (L): -0.081 0.239 1.713 -0.494 -1.046 0.446 RESID 303 (N): 2.375 0.019 0.343 0.110 0.523 0.475 RESID 304 (F): -0.241 -0.110 -0.939 0.821 0.056 0.384 RESID 305 (S): -1.682 -0.125 0.230 -0.247 0.150 0.346 RESID 306 (A): -1.349 0.087 1.147 0.085 -0.276 0.215 RESID 307 (A): 0.944 -0.143 0.695 0.142 0.415 0.029 RESID 308 (L): 1.855 -0.129 0.001 -0.080 -0.298 0.758 RESID 309 (N): 0.412 -0.201 0.326 0.708 0.260 -0.027 RESID 310 (R): -0.275 -0.110 0.199 0.901 0.313 -0.177 RESID 311 (M): -0.424 -0.162 0.728 -0.004 -0.148 0.231 RESID 312 (L): 0.985 -0.072 0.359 -0.086 -0.369 0.212 RESID 313 (A): 1.449 0.047 0.383 -0.479 -0.137 -0.019 RESID 314 (S): 0.250 0.064 -1.668 -0.822 0.209 -0.022 RESID 315 (R): 2.364 0.028 0.708 -0.884 -0.129 0.020 RESID 316 (Q): 3.691 -0.270 2.181 1.283 -1.830 0.940 RESID 317 (T): 2.092 -0.253 0.400 -0.454 -0.384 -0.138 RESID 318 (T): -4.713 -0.267 ----- -0.300 0.515 -0.081 RESID 319 (T): ----- -0.089 -1.359 -0.793 0.206 ----- DATA CS_STAT_INFO N RMS: 2.622 ppm Count: 80 Average Difference: -0.702 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 94 Average Difference: 0.079 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 80 Average Difference: 0.079 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 91 Average Difference: 0.214 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 0.856 ppm Count: 89 Average Difference: -0.015 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 80 Average Difference: -0.051 +/- 0.368 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.177 0.079 RESID 222 (L): C 176.864 176.864 176.432 0.432 RESID 222 (L): CA 55.050 55.050 54.792 0.258 RESID 222 (L): CB 42.680 42.680 42.193 0.487 RESID 223 (D): N 121.722 121.722 120.312 1.410 RESID 223 (D): HA 4.513 4.513 4.350 0.163 RESID 223 (D): C 176.282 176.282 176.900 -0.618 RESID 223 (D): CA 54.020 54.020 54.643 -0.623 RESID 223 (D): CB 40.810 40.810 40.578 0.232 RESID 223 (D): H 8.410 8.410 8.677 -0.267 RESID 224 (L): N 122.932 122.932 124.185 -1.253 RESID 224 (L): HA 4.129 4.129 3.898 0.231 RESID 224 (L): C 176.942 176.942 178.636 -1.694 RESID 224 (L): CA 56.060 56.060 58.237 -2.177 RESID 224 (L): CB 42.040 42.040 41.814 0.226 RESID 224 (L): H 8.234 8.234 8.649 -0.415 RESID 225 (E): N 120.486 120.486 118.921 1.565 RESID 225 (E): HA 4.112 4.112 4.136 -0.024 RESID 225 (E): C 177.905 177.905 179.143 -1.238 RESID 225 (E): CA 57.800 57.800 59.085 -1.285 RESID 225 (E): CB 29.460 29.460 29.136 0.324 RESID 225 (E): H 8.335 8.335 8.672 -0.337 RESID 226 (S): N 115.684 115.684 114.925 0.759 RESID 226 (S): HA 4.163 4.163 4.291 -0.128 RESID 226 (S): C 175.778 175.778 176.388 -0.610 RESID 226 (S): CA 60.230 60.230 60.861 -0.631 RESID 226 (S): CB 62.810 62.810 62.815 -0.005 RESID 226 (S): H 8.130 8.130 8.124 0.006 RESID 227 (A): N 125.102 125.102 124.537 0.565 RESID 227 (A): HA 4.163 4.163 4.048 0.115 RESID 227 (A): C 178.823 178.823 179.434 -0.611 RESID 227 (A): CA 53.480 53.480 55.278 -1.798 RESID 227 (A): CB 18.770 18.770 18.696 0.074 RESID 227 (A): H 8.022 8.022 8.133 -0.111 RESID 228 (R): N 119.632 119.632 118.668 0.964 RESID 228 (R): HA 4.095 4.095 4.148 -0.053 RESID 228 (R): C 177.692 177.692 178.600 -0.908 RESID 228 (R): CA 57.810 57.810 58.356 -0.546 RESID 228 (R): CB 30.250 30.250 29.660 0.590 RESID 228 (R): H 7.973 7.973 7.975 -0.002 RESID 229 (L): N 121.571 121.571 117.502 4.069 RESID 229 (L): HA 4.139 4.139 4.449 -0.310 RESID 229 (L): C 178.207 178.207 178.389 -0.182 RESID 229 (L): CA 56.370 56.370 57.481 -1.111 RESID 229 (L): CB 41.910 41.910 41.388 0.522 RESID 229 (L): H 7.973 7.973 7.977 -0.004 RESID 230 (A): N 123.457 123.457 122.158 1.299 RESID 230 (A): HA 4.163 4.163 4.029 0.134 RESID 230 (A): C 178.767 178.767 179.626 -0.859 RESID 230 (A): CA 53.750 53.750 54.993 -1.243 RESID 230 (A): CB 18.930 18.930 17.883 1.047 RESID 230 (A): H 8.033 8.033 7.652 0.381 RESID 231 (S): N 113.967 113.967 114.238 -0.271 RESID 231 (S): HA 4.223 4.223 4.184 0.039 RESID 231 (S): C 175.129 175.129 175.728 -0.599 RESID 231 (S): CA 59.200 59.200 60.443 -1.243 RESID 231 (S): CB 63.420 63.420 62.996 0.424 RESID 231 (S): H 7.993 7.993 7.637 0.356 RESID 232 (A): N 124.915 124.915 121.942 2.973 RESID 232 (A): HA 4.161 4.161 4.178 -0.017 RESID 232 (A): C 177.994 177.994 178.549 -0.555 RESID 232 (A): CA 53.580 53.580 53.943 -0.363 RESID 232 (A): CB 19.000 19.000 19.083 -0.083 RESID 232 (A): H 7.991 7.991 7.556 0.435 RESID 233 (A): N 121.669 121.669 118.802 2.867 RESID 233 (A): HA 4.160 4.160 3.974 0.186 RESID 233 (A): C 178.229 178.229 177.648 0.581 RESID 233 (A): CA 52.820 52.820 52.069 0.751 RESID 233 (A): CB 18.710 18.710 18.938 -0.228 RESID 233 (A): H 7.905 7.905 7.462 0.443 RESID 234 (R): N 119.036 119.036 119.091 -0.055 RESID 234 (R): HA 4.136 4.136 4.064 0.072 RESID 234 (R): CA 56.680 56.680 56.169 0.511 RESID 234 (R): CB 30.300 30.300 29.601 0.699 RESID 234 (R): H 7.919 7.919 7.350 0.569 RESID 236 (N): HA 4.564 4.564 4.500 0.064 RESID 236 (N): CA 53.300 53.300 54.601 -1.301 RESID 236 (N): CB 38.760 38.760 37.614 1.146 RESID 239 (A): N 125.624 125.624 124.375 1.249 RESID 239 (A): HA 4.168 4.168 4.309 -0.141 RESID 239 (A): C 178.666 178.666 179.001 -0.335 RESID 239 (A): CA 53.790 53.790 53.889 -0.099 RESID 239 (A): CB 18.420 18.420 18.376 0.044 RESID 239 (A): H 8.377 8.377 8.149 0.228 RESID 240 (N): N 117.059 117.059 116.965 0.094 RESID 240 (N): HA 4.497 4.497 4.344 0.153 RESID 240 (N): C 176.920 176.920 177.112 -0.192 RESID 240 (N): CA 55.100 55.100 56.218 -1.118 RESID 240 (N): CB 38.200 38.200 38.438 -0.238 RESID 240 (N): H 8.260 8.260 8.248 0.012 RESID 241 (Q): N 120.699 120.699 118.586 2.113 RESID 241 (Q): HA 4.081 4.081 4.135 -0.054 RESID 241 (Q): C 178.565 178.565 178.217 0.348 RESID 241 (Q): CA 58.480 58.480 58.812 -0.332 RESID 241 (Q): CB 28.580 28.580 28.404 0.176 RESID 241 (Q): H 8.251 8.251 7.870 0.381 RESID 242 (T): N 117.752 117.752 116.945 0.807 RESID 242 (T): HA 3.908 3.908 4.207 -0.299 RESID 242 (T): C 175.330 175.330 176.255 -0.925 RESID 242 (T): CA 66.630 66.630 67.179 -0.549 RESID 242 (T): CB 68.500 68.500 68.468 0.032 RESID 242 (T): H 8.216 8.216 7.547 0.669 RESID 243 (N): N 119.988 119.988 119.608 0.380 RESID 243 (N): HA 4.350 4.350 4.428 -0.078 RESID 243 (N): C 178.028 178.028 177.618 0.410 RESID 243 (N): CA 56.220 56.220 56.504 -0.284 RESID 243 (N): CB 38.000 38.000 38.269 -0.269 RESID 243 (N): H 8.288 8.288 7.877 0.411 RESID 244 (E): N 121.438 121.438 121.497 -0.059 RESID 244 (E): HA 4.117 4.117 4.066 0.051 RESID 244 (E): C 178.218 178.218 178.176 0.042 RESID 244 (E): CA 58.720 58.720 59.507 -0.787 RESID 244 (E): CB 29.250 29.250 29.373 -0.124 RESID 244 (E): H 8.210 8.210 8.524 -0.314 RESID 245 (A): N 122.967 122.967 121.728 1.239 RESID 245 (A): HA 4.047 4.047 4.067 -0.020 RESID 245 (A): C 179.483 179.483 179.893 -0.410 RESID 245 (A): CA 55.630 55.630 55.279 0.351 RESID 245 (A): CB 18.150 18.150 18.529 -0.379 RESID 245 (A): H 7.991 7.991 7.567 0.424 RESID 246 (L): N 116.564 116.564 118.842 -2.278 RESID 246 (L): HA 3.920 3.920 3.957 -0.037 RESID 246 (L): C 179.673 179.673 179.342 0.331 RESID 246 (L): CA 58.090 58.090 57.977 0.113 RESID 246 (L): CB 41.550 41.550 41.553 -0.003 RESID 246 (L): H 8.094 8.094 8.086 0.008 RESID 247 (R): N 121.313 121.313 117.243 4.070 RESID 247 (R): HA 3.932 3.932 4.102 -0.170 RESID 247 (R): C 178.979 178.979 178.868 0.111 RESID 247 (R): CA 59.720 59.720 58.528 1.192 RESID 247 (R): CB 30.100 30.100 29.702 0.398 RESID 247 (R): H 8.065 8.065 7.866 0.199 RESID 248 (R): N 120.157 120.157 119.963 0.194 RESID 248 (R): HA 3.934 3.934 4.059 -0.125 RESID 248 (R): C 178.811 178.811 178.683 0.128 RESID 248 (R): CA 59.470 59.470 59.177 0.293 RESID 248 (R): CB 30.100 30.100 29.810 0.290 RESID 248 (R): H 8.394 8.394 8.468 -0.074 RESID 249 (L): N 117.791 117.791 118.631 -0.840 RESID 249 (L): HA 3.899 3.899 4.087 -0.188 RESID 249 (L): C 178.722 178.722 178.831 -0.109 RESID 249 (L): CA 57.930 57.930 57.848 0.082 RESID 249 (L): CB 41.670 41.670 41.151 0.518 RESID 249 (L): H 8.216 8.216 8.203 0.013 RESID 250 (T): N 114.180 114.180 114.959 -0.779 RESID 250 (T): HA 3.995 3.995 4.185 -0.190 RESID 250 (T): C 178.990 178.990 176.773 2.217 RESID 250 (T): CA 66.700 66.700 65.901 0.799 RESID 250 (T): CB 68.670 68.670 68.844 -0.174 RESID 250 (T): H 7.837 7.837 7.748 0.089 RESID 251 (Q): N 123.351 123.351 118.223 5.128 RESID 251 (Q): HA 4.000 4.000 4.259 -0.259 RESID 251 (Q): C 177.658 177.658 177.809 -0.151 RESID 251 (Q): CA 58.420 58.420 57.191 1.229 RESID 251 (Q): CB 28.430 28.430 28.445 -0.015 RESID 251 (Q): H 8.213 8.213 7.806 0.407 RESID 252 (E): N 117.329 117.329 118.310 -0.981 RESID 252 (E): HA 4.172 4.172 4.234 -0.062 RESID 252 (E): C 176.964 176.964 177.568 -0.604 RESID 252 (E): CA 56.490 56.490 56.974 -0.484 RESID 252 (E): CB 29.430 29.430 30.394 -0.964 RESID 252 (E): H 7.880 7.880 7.939 -0.059 RESID 253 (G): N 106.318 106.318 105.936 0.382 RESID 253 (G): C 174.838 174.838 174.245 0.593 RESID 253 (G): CA 45.670 45.670 44.697 0.973 RESID 253 (G): H 7.658 7.658 7.899 -0.241 RESID 254 (V): N 121.793 121.793 123.192 -1.399 RESID 254 (V): HA 3.540 3.540 3.999 -0.459 RESID 254 (V): C 175.039 175.039 175.731 -0.692 RESID 254 (V): CA 63.390 63.390 63.113 0.277 RESID 254 (V): CB 31.680 31.680 32.068 -0.388 RESID 254 (V): H 7.388 7.388 7.937 -0.549 RESID 255 (D): N 125.624 125.624 128.479 -2.855 RESID 255 (D): HA 4.480 4.480 4.676 -0.196 RESID 255 (D): C 176.248 176.248 177.386 -1.138 RESID 255 (D): CA 53.500 53.500 55.171 -1.671 RESID 255 (D): CB 40.080 40.080 42.261 -2.181 RESID 255 (D): H 8.388 8.388 8.586 -0.198 RESID 256 (M): N 127.494 127.494 123.664 3.830 RESID 256 (M): HA 4.304 4.304 4.097 0.207 RESID 256 (M): C 178.576 178.576 178.292 0.284 RESID 256 (M): CA 56.190 56.190 59.840 -3.651 RESID 256 (M): CB 30.870 30.870 32.190 -1.320 RESID 256 (M): H 8.491 8.491 8.792 -0.301 RESID 257 (E): N 120.486 120.486 119.182 1.304 RESID 257 (E): HA 4.139 4.139 4.153 -0.014 RESID 257 (E): C 178.990 178.990 178.776 0.214 RESID 257 (E): CA 58.930 58.930 59.377 -0.447 RESID 257 (E): CB 29.020 29.020 29.080 -0.060 RESID 257 (E): H 8.029 8.029 8.785 -0.756 RESID 258 (R): N 122.950 122.950 119.133 3.817 RESID 258 (R): HA 4.004 4.004 4.155 -0.151 RESID 258 (R): C 179.617 179.617 178.869 0.748 RESID 258 (R): CA 58.650 58.650 58.225 0.425 RESID 258 (R): CB 29.320 29.320 29.281 0.039 RESID 258 (R): H 7.819 7.819 8.308 -0.489 RESID 259 (L): N 120.727 120.727 121.751 -1.024 RESID 259 (L): HA 3.997 3.997 4.049 -0.052 RESID 259 (L): C 178.408 178.408 178.216 0.192 RESID 259 (L): CA 58.290 58.290 58.296 -0.006 RESID 259 (L): CB 40.720 40.720 41.633 -0.913 RESID 259 (L): H 8.372 8.372 8.517 -0.145 RESID 260 (R): N 120.494 120.494 118.195 2.299 RESID 260 (R): HA 3.803 3.803 4.037 -0.234 RESID 260 (R): C 179.561 179.561 178.800 0.761 RESID 260 (R): CA 60.510 60.510 59.483 1.027 RESID 260 (R): CB 29.300 29.300 30.060 -0.760 RESID 260 (R): H 8.342 8.342 8.041 0.301 RESID 261 (T): N 116.902 116.902 116.157 0.745 RESID 261 (T): HA 3.891 3.891 4.172 -0.281 RESID 261 (T): C 177.647 177.647 176.973 0.674 RESID 261 (T): CA 66.210 66.210 66.402 -0.192 RESID 261 (T): CB 68.600 68.600 68.377 0.223 RESID 261 (T): H 8.530 8.530 8.041 0.489 RESID 262 (S): N 119.054 119.054 118.271 0.783 RESID 262 (S): HA 4.095 4.095 4.297 -0.202 RESID 262 (S): C 177.188 177.188 176.300 0.888 RESID 262 (S): CA 63.230 63.230 62.006 1.224 RESID 262 (S): CB 62.900 62.900 63.161 -0.261 RESID 262 (S): H 8.645 8.645 8.048 0.597 RESID 263 (L): N 124.426 124.426 122.617 1.809 RESID 263 (L): HA 4.091 4.091 4.324 -0.233 RESID 263 (L): C 178.442 178.442 178.793 -0.351 RESID 263 (L): CA 58.180 58.180 56.984 1.196 RESID 263 (L): CB 41.650 41.650 41.652 -0.002 RESID 263 (L): H 9.080 9.080 8.305 0.775 RESID 264 (G): N 106.114 106.114 105.243 0.871 RESID 264 (G): C 176.069 176.069 175.692 0.377 RESID 264 (G): CA 47.700 47.700 46.811 0.889 RESID 264 (G): H 7.999 7.999 8.205 -0.206 RESID 265 (R): N 119.392 119.392 121.555 -2.163 RESID 265 (R): HA 4.091 4.091 4.045 0.046 RESID 265 (R): C 178.532 178.532 177.711 0.821 RESID 265 (R): CA 58.990 58.990 59.293 -0.303 RESID 265 (R): CB 30.530 30.530 30.300 0.230 RESID 265 (R): H 7.588 7.588 7.764 -0.176 RESID 266 (Y): N 122.734 122.734 118.439 4.295 RESID 266 (Y): CB 38.920 38.920 38.520 0.400 RESID 266 (Y): H 8.043 8.043 7.501 0.542 RESID 267 (I): HA 3.241 3.241 3.816 -0.575 RESID 267 (I): CA 65.030 65.030 62.856 2.174 RESID 267 (I): CB 38.060 38.060 38.540 -0.480 RESID 270 (L): HA 4.257 4.257 4.387 -0.130 RESID 270 (L): C 176.483 176.483 176.874 -0.391 RESID 270 (L): CA 55.480 55.480 54.396 1.084 RESID 270 (L): CB 42.590 42.590 41.344 1.246 RESID 271 (E): N 126.436 126.436 120.514 5.922 RESID 271 (E): H 7.838 7.838 7.504 0.334 RESID 272 (P): HA 4.192 4.192 4.641 -0.449 RESID 272 (P): CA 62.950 62.950 62.455 0.495 RESID 272 (P): CB 32.070 32.070 32.344 -0.274 RESID 273 (L): HA 4.341 4.341 4.740 -0.399 RESID 273 (L): CA 52.770 52.770 51.228 1.542 RESID 273 (L): CB 42.170 42.170 40.505 1.665 RESID 274 (P): HA 4.655 4.655 4.692 -0.037 RESID 274 (P): CA 61.260 61.260 61.660 -0.400 RESID 274 (P): CB 31.690 31.690 30.968 0.722 RESID 275 (P): HA 4.009 4.009 4.178 -0.169 RESID 275 (P): C 178.162 178.162 178.725 -0.563 RESID 275 (P): CA 65.720 65.720 65.634 0.086 RESID 275 (P): CB 32.200 32.200 31.903 0.297 RESID 276 (D): N 114.447 114.447 118.245 -3.798 RESID 276 (D): HA 4.180 4.180 4.375 -0.195 RESID 276 (D): C 178.655 178.655 178.043 0.612 RESID 276 (D): CA 56.420 56.420 57.550 -1.131 RESID 276 (D): CB 39.050 39.050 40.748 -1.698 RESID 276 (D): H 8.613 8.613 8.531 0.082 RESID 277 (L): N 121.135 121.135 119.777 1.358 RESID 277 (L): HA 4.161 4.161 4.135 0.026 RESID 277 (L): C 178.073 178.073 179.083 -1.010 RESID 277 (L): CA 56.440 56.440 57.144 -0.704 RESID 277 (L): CB 41.370 41.370 41.172 0.198 RESID 277 (L): H 7.165 7.165 7.589 -0.424 RESID 278 (R): N 120.370 120.370 120.317 0.053 RESID 278 (R): HA 3.526 3.526 3.900 -0.374 RESID 278 (R): C 177.804 177.804 178.441 -0.637 RESID 278 (R): CA 60.740 60.740 60.416 0.324 RESID 278 (R): CB 29.510 29.510 30.502 -0.992 RESID 278 (R): H 7.920 7.920 7.780 0.140 RESID 279 (R): N 116.422 116.422 118.722 -2.300 RESID 279 (R): HA 4.004 4.004 4.188 -0.184 RESID 279 (R): C 178.935 178.935 178.688 0.247 RESID 279 (R): CA 58.570 58.570 58.917 -0.347 RESID 279 (R): CB 29.850 29.850 29.438 0.412 RESID 279 (R): H 7.866 7.866 8.019 -0.153 RESID 280 (A): N 122.185 122.185 122.877 -0.692 RESID 280 (A): HA 4.019 4.019 4.076 -0.057 RESID 280 (A): C 180.524 180.524 179.548 0.976 RESID 280 (A): CA 54.880 54.880 54.787 0.093 RESID 280 (A): CB 17.110 17.110 18.415 -1.304 RESID 280 (A): H 7.585 7.585 7.616 -0.031 RESID 281 (L): N 118.396 118.396 118.795 -0.399 RESID 281 (L): HA 3.685 3.685 3.661 0.024 RESID 281 (L): C 178.744 178.744 179.443 -0.699 RESID 281 (L): CA 57.980 57.980 57.818 0.162 RESID 281 (L): CB 40.260 40.260 41.600 -1.340 RESID 281 (L): H 7.871 7.871 7.782 0.089 RESID 282 (E): N 119.339 119.339 118.074 1.265 RESID 282 (E): HA 3.798 3.798 4.015 -0.217 RESID 282 (E): C 181.453 181.453 179.230 2.223 RESID 282 (E): CA 59.520 59.520 59.096 0.424 RESID 282 (E): CB 29.300 29.300 29.356 -0.056 RESID 282 (E): H 8.144 8.144 8.116 0.028 RESID 283 (S): N 115.959 115.959 114.812 1.147 RESID 283 (S): HA 4.208 4.208 4.235 -0.027 RESID 283 (S): C 175.353 175.353 176.070 -0.717 RESID 283 (S): CA 61.420 61.420 61.116 0.304 RESID 283 (S): CB 62.680 62.680 63.179 -0.499 RESID 283 (S): H 8.221 8.221 7.702 0.519 RESID 284 (V): N 112.019 112.019 119.378 -7.359 RESID 284 (V): HA 4.569 4.569 3.939 0.630 RESID 284 (V): C 175.520 175.520 177.073 -1.553 RESID 284 (V): CA 60.210 60.210 64.167 -3.957 RESID 284 (V): CB 30.920 30.920 32.224 -1.304 RESID 284 (V): H 7.161 7.161 7.441 -0.280 RESID 285 (G): N 107.563 107.563 105.453 2.110 RESID 285 (G): C 173.987 173.987 174.059 -0.072 RESID 285 (G): CA 46.030 46.030 44.708 1.322 RESID 285 (G): H 7.569 7.569 7.779 -0.210 RESID 286 (I): N 122.078 122.078 122.106 -0.028 RESID 286 (I): HA 3.915 3.915 4.081 -0.166 RESID 286 (I): C 173.103 173.103 174.797 -1.694 RESID 286 (I): CA 58.740 58.740 60.633 -1.893 RESID 286 (I): CB 37.080 37.080 38.371 -1.291 RESID 286 (I): H 7.763 7.763 7.838 -0.075 RESID 287 (N): N 124.693 124.693 127.412 -2.719 RESID 287 (N): HA 4.718 4.718 4.892 -0.174 RESID 287 (N): CA 50.100 50.100 50.825 -0.725 RESID 287 (N): CB 38.440 38.440 40.240 -1.800 RESID 287 (N): H 8.158 8.158 8.613 -0.455 RESID 288 (P): HA 4.194 4.194 4.142 0.052 RESID 288 (P): C 175.039 175.039 176.753 -1.714 RESID 288 (P): CA 62.930 62.930 64.115 -1.185 RESID 288 (P): CB 31.450 31.450 32.028 -0.578 RESID 289 (F): N 120.797 120.797 119.460 1.337 RESID 289 (F): HA 4.554 4.554 4.459 0.095 RESID 289 (F): C 174.591 174.591 175.846 -1.255 RESID 289 (F): CA 57.910 57.910 58.095 -0.185 RESID 289 (F): CB 39.960 39.960 38.145 1.815 RESID 289 (F): H 7.737 7.737 7.762 -0.025 RESID 290 (I): N 124.604 124.604 125.661 -1.057 RESID 290 (I): HA 4.158 4.158 4.602 -0.444 RESID 290 (I): CA 58.000 58.000 57.523 0.477 RESID 290 (I): CB 38.920 38.920 39.969 -1.049 RESID 290 (I): H 7.871 7.871 8.094 -0.223 RESID 291 (P): HA 4.192 4.192 4.721 -0.529 RESID 291 (P): C 176.640 176.640 177.604 -0.964 RESID 291 (P): CA 62.960 62.960 62.492 0.468 RESID 291 (P): CB 32.270 32.270 32.678 -0.408 RESID 292 (E): N 119.552 119.552 119.155 0.397 RESID 292 (E): HA 3.975 3.975 3.994 -0.019 RESID 292 (E): C 176.920 176.920 177.790 -0.870 RESID 292 (E): CA 57.640 57.640 58.804 -1.164 RESID 292 (E): CB 29.560 29.560 28.896 0.664 RESID 292 (E): H 8.505 8.505 8.816 -0.311 RESID 293 (E): N 117.664 117.664 118.853 -1.189 RESID 293 (E): HA 4.173 4.173 4.199 -0.026 RESID 293 (E): C 176.181 176.181 177.437 -1.256 RESID 293 (E): CA 56.740 56.740 58.363 -1.623 RESID 293 (E): CB 29.920 29.920 29.048 0.872 RESID 293 (E): H 8.145 8.145 8.787 -0.642 RESID 294 (L): N 121.251 121.251 119.337 1.914 RESID 294 (L): HA 4.155 4.155 4.389 -0.234 RESID 294 (L): C 176.785 176.785 176.933 -0.148 RESID 294 (L): CA 55.430 55.430 54.966 0.464 RESID 294 (L): CB 42.040 42.040 42.249 -0.209 RESID 294 (L): H 7.874 7.874 7.560 0.314 RESID 295 (S): N 115.034 115.034 112.091 2.943 RESID 295 (S): HA 4.329 4.329 4.127 0.202 RESID 295 (S): C 174.558 174.558 174.426 0.132 RESID 295 (S): CA 58.150 58.150 59.263 -1.113 RESID 295 (S): CB 63.520 63.520 61.404 2.116 RESID 295 (S): H 8.073 8.073 7.272 0.801 RESID 296 (L): N 123.661 123.661 114.830 8.831 RESID 296 (L): HA 4.302 4.302 3.532 0.770 RESID 296 (L): C 176.920 176.920 175.830 1.090 RESID 296 (L): CA 55.230 55.230 55.298 -0.068 RESID 296 (L): CB 42.490 42.490 38.963 3.527 RESID 296 (L): H 7.993 7.993 8.080 -0.087 RESID 297 (V): N 118.129 118.129 117.987 0.142 RESID 297 (V): HA 3.906 3.906 4.087 -0.181 RESID 297 (V): C 175.688 175.688 177.762 -2.074 RESID 297 (V): CA 62.810 62.810 64.761 -1.951 RESID 297 (V): CB 32.310 32.310 32.466 -0.156 RESID 297 (V): H 7.778 7.778 7.437 0.341 RESID 298 (D): N 121.455 121.455 120.321 1.134 RESID 298 (D): HA 4.574 4.574 4.739 -0.165 RESID 298 (D): C 175.017 175.017 175.301 -0.284 RESID 298 (D): CA 53.950 53.950 53.349 0.601 RESID 298 (D): CB 40.950 40.950 40.039 0.911 RESID 298 (D): H 8.175 8.175 8.373 -0.198 RESID 299 (H): N 122.309 122.309 116.272 6.037 RESID 299 (H): HA 4.576 4.576 4.990 -0.414 RESID 299 (H): CA 56.230 56.230 52.549 3.681 RESID 299 (H): CB 32.730 32.730 30.547 2.183 RESID 299 (H): H 7.869 7.869 7.965 -0.096 RESID 300 (P): HA 4.288 4.288 4.303 -0.015 RESID 300 (P): CA 65.570 65.570 64.747 0.823 RESID 300 (P): CB 32.610 32.610 31.899 0.711 RESID 301 (V): HA 3.687 3.687 3.734 -0.047 RESID 301 (V): C 177.457 177.457 177.423 0.034 RESID 301 (V): CA 66.340 66.340 64.957 1.383 RESID 301 (V): CB 31.250 31.250 31.039 0.211 RESID 302 (L): N 121.989 121.989 121.906 0.083 RESID 302 (L): HA 4.102 4.102 3.781 0.321 RESID 302 (L): C 179.953 179.953 177.971 1.982 RESID 302 (L): CA 57.890 57.890 58.486 -0.596 RESID 302 (L): CB 40.690 40.690 41.709 -1.019 RESID 302 (L): H 7.441 7.441 7.301 0.140 RESID 303 (N): N 119.534 119.534 117.143 2.391 RESID 303 (N): HA 4.403 4.403 4.364 0.039 RESID 303 (N): C 178.028 178.028 177.794 0.234 RESID 303 (N): CA 56.270 56.270 55.934 0.336 RESID 303 (N): CB 38.260 38.260 37.911 0.349 RESID 303 (N): H 8.263 8.263 8.300 -0.037 RESID 304 (F): N 121.562 121.562 121.796 -0.234 RESID 304 (F): HA 4.007 4.007 4.093 -0.086 RESID 304 (F): C 176.013 176.013 177.086 -1.073 RESID 304 (F): CA 61.860 61.860 61.365 0.495 RESID 304 (F): CB 39.280 39.280 39.134 0.146 RESID 304 (F): H 8.254 8.254 7.624 0.630 RESID 305 (S): N 113.336 113.336 114.978 -1.642 RESID 305 (S): HA 3.800 3.800 3.979 -0.179 RESID 305 (S): C 176.942 176.942 176.789 0.153 RESID 305 (S): CA 61.340 61.340 61.305 0.035 RESID 305 (S): CB 63.100 63.100 62.724 0.376 RESID 305 (S): H 8.394 8.394 8.137 0.257 RESID 306 (A): N 122.185 122.185 123.430 -1.245 RESID 306 (A): HA 4.100 4.100 4.050 0.050 RESID 306 (A): C 180.211 180.211 179.170 1.041 RESID 306 (A): CA 55.180 55.180 55.104 0.076 RESID 306 (A): CB 17.800 17.800 18.124 -0.324 RESID 306 (A): H 7.969 7.969 7.742 0.227 RESID 307 (A): N 121.687 121.687 120.606 1.081 RESID 307 (A): HA 3.894 3.894 4.082 -0.188 RESID 307 (A): C 180.188 180.188 179.501 0.687 RESID 307 (A): CA 54.790 54.790 54.551 0.239 RESID 307 (A): CB 18.730 18.730 18.351 0.379 RESID 307 (A): H 7.654 7.654 7.773 -0.119 RESID 308 (L): N 122.140 122.140 120.374 1.766 RESID 308 (L): HA 3.726 3.726 3.880 -0.154 RESID 308 (L): C 177.737 177.737 177.643 0.094 RESID 308 (L): CA 57.560 57.560 57.599 -0.039 RESID 308 (L): CB 41.140 41.140 41.551 -0.411 RESID 308 (L): H 8.430 8.430 7.768 0.662 RESID 309 (N): N 117.470 117.470 117.090 0.380 RESID 309 (N): HA 4.127 4.127 4.358 -0.231 RESID 309 (N): C 178.061 178.061 177.633 0.428 RESID 309 (N): CA 56.770 56.770 56.039 0.731 RESID 309 (N): CB 38.260 38.260 38.111 0.149 RESID 309 (N): H 8.169 8.169 8.210 -0.041 RESID 310 (R): N 119.250 119.250 119.806 -0.556 RESID 310 (R): HA 3.971 3.971 4.005 -0.034 RESID 310 (R): C 178.666 178.666 178.410 0.256 RESID 310 (R): CA 59.330 59.330 58.652 0.678 RESID 310 (R): CB 30.050 30.050 29.646 0.404 RESID 310 (R): H 7.760 7.760 7.955 -0.195 RESID 311 (M): N 120.530 120.530 120.668 -0.138 RESID 311 (M): HA 3.964 3.964 4.118 -0.154 RESID 311 (M): C 178.834 178.834 178.171 0.663 RESID 311 (M): CA 58.970 58.970 58.987 -0.017 RESID 311 (M): CB 32.570 32.570 32.708 -0.138 RESID 311 (M): H 7.990 7.990 7.651 0.339 RESID 312 (L): N 118.405 118.405 117.753 0.652 RESID 312 (L): HA 4.030 4.030 4.123 -0.093 RESID 312 (L): C 178.699 178.699 178.831 -0.132 RESID 312 (L): CA 56.610 56.610 56.854 -0.244 RESID 312 (L): CB 41.180 41.180 41.315 -0.135 RESID 312 (L): H 7.981 7.981 7.884 0.097 RESID 313 (A): N 122.078 122.078 122.411 -0.333 RESID 313 (A): HA 4.168 4.168 4.284 -0.116 RESID 313 (A): C 178.912 178.912 179.151 -0.239 RESID 313 (A): CA 53.950 53.950 54.527 -0.577 RESID 313 (A): CB 18.350 18.350 18.420 -0.070 RESID 313 (A): H 7.765 7.765 7.990 -0.225 RESID 314 (S): N 112.775 112.775 113.197 -0.422 RESID 314 (S): HA 4.329 4.329 4.239 0.090 RESID 314 (S): C 174.770 174.770 176.353 -1.583 RESID 314 (S): CA 59.200 59.200 60.605 -1.405 RESID 314 (S): CB 63.340 63.340 63.329 0.011 RESID 314 (S): H 7.683 7.683 7.770 -0.087 RESID 315 (R): N 121.464 121.464 120.156 1.308 RESID 315 (R): HA 4.244 4.244 4.128 0.116 RESID 315 (R): C 176.338 176.338 177.498 -1.160 RESID 315 (R): CA 56.710 56.710 58.246 -1.536 RESID 315 (R): CB 30.690 30.690 30.764 -0.074 RESID 315 (R): H 7.690 7.690 7.812 -0.122 RESID 316 (Q): N 120.424 120.424 119.362 1.062 RESID 316 (Q): HA 4.321 4.321 4.423 -0.102 RESID 316 (Q): C 176.136 176.136 175.213 0.923 RESID 316 (Q): CA 55.570 55.570 54.949 0.621 RESID 316 (Q): CB 29.390 29.390 27.981 1.409 RESID 316 (Q): H 8.111 8.111 7.939 0.172 RESID 317 (T): N 115.248 115.248 116.082 -0.834 RESID 317 (T): HA 4.345 4.345 4.316 0.029 RESID 317 (T): C 174.569 174.569 174.921 -0.352 RESID 317 (T): CA 61.590 61.590 63.023 -1.433 RESID 317 (T): CB 69.540 69.540 69.235 0.305 RESID 317 (T): H 8.150 8.150 8.065 0.085 RESID 318 (T): N 116.359 116.359 115.096 1.263 RESID 318 (T): HA 4.389 4.389 4.380 0.009 RESID 318 (T): CA 61.590 61.590 63.314 -1.724 RESID 318 (T): CB 69.800 69.800 69.405 0.395 RESID 318 (T): H 8.148 8.148 8.332 -0.184 RESID 319 (T): HA 4.299 4.299 4.323 -0.024 RESID 319 (T): C 173.483 173.483 174.778 -1.295 RESID 319 (T): CA 61.340 61.340 62.052 -0.712 RESID 319 (T): CB 69.590 69.590 67.534 2.056 N HA C CA CB H RESID 223 (D): 1.410 0.163 -0.618 -0.623 0.232 -0.267 RESID 224 (L): -1.253 0.231 -1.694 -2.177 0.226 -0.415 RESID 225 (E): 1.565 -0.024 -1.238 -1.285 0.324 -0.337 RESID 226 (S): 0.759 -0.128 -0.610 -0.631 -0.005 0.006 RESID 227 (A): 0.565 0.115 -0.611 -1.798 0.074 -0.111 RESID 228 (R): 0.964 -0.053 -0.908 -0.546 0.590 -0.002 RESID 229 (L): 4.069 -0.310 -0.182 -1.111 0.522 -0.004 RESID 230 (A): 1.299 0.134 -0.859 -1.243 1.047 0.381 RESID 231 (S): -0.271 0.039 -0.599 -1.243 0.424 0.356 RESID 232 (A): 2.973 -0.017 -0.555 -0.363 -0.083 0.435 RESID 233 (A): 2.867 0.186 0.581 0.751 -0.228 0.443 RESID 234 (R): -0.055 0.072 ----- 0.511 0.699 0.569 RESID 236 (N): ----- 0.064 ----- -1.301 1.146 ----- RESID 239 (A): 1.249 -0.141 -0.335 -0.099 0.044 0.228 RESID 240 (N): 0.094 0.153 -0.192 -1.118 -0.238 0.012 RESID 241 (Q): 2.113 -0.054 0.348 -0.332 0.176 0.381 RESID 242 (T): 0.807 -0.299 -0.925 -0.549 0.032 0.669 RESID 243 (N): 0.380 -0.078 0.410 -0.284 -0.269 0.411 RESID 244 (E): -0.059 0.051 0.042 -0.787 -0.124 -0.314 RESID 245 (A): 1.239 -0.020 -0.410 0.351 -0.379 0.424 RESID 246 (L): -2.278 -0.037 0.331 0.113 -0.003 0.008 RESID 247 (R): 4.070 -0.170 0.111 1.192 0.398 0.199 RESID 248 (R): 0.194 -0.125 0.128 0.293 0.290 -0.074 RESID 249 (L): -0.840 -0.188 -0.109 0.082 0.518 0.013 RESID 250 (T): -0.779 -0.190 2.217 0.799 -0.174 0.089 RESID 251 (Q): 5.128 -0.259 -0.151 1.229 -0.015 0.407 RESID 252 (E): -0.981 -0.062 -0.604 -0.484 -0.964 -0.059 RESID 253 (G): 0.382 ----- 0.593 0.973 ----- -0.241 RESID 254 (V): -1.399 -0.459 -0.692 0.277 -0.388 -0.549 RESID 255 (D): -2.855 -0.196 -1.138 -1.671 -2.181 -0.198 RESID 256 (M): 3.830 0.207 0.284 -3.651 -1.320 -0.301 RESID 257 (E): 1.304 -0.014 0.214 -0.447 -0.060 -0.756 RESID 258 (R): 3.817 -0.151 0.748 0.425 0.039 -0.489 RESID 259 (L): -1.024 -0.052 0.192 -0.006 -0.913 -0.145 RESID 260 (R): 2.299 -0.234 0.761 1.027 -0.760 0.301 RESID 261 (T): 0.745 -0.281 0.674 -0.192 0.223 0.489 RESID 262 (S): 0.783 -0.202 0.888 1.224 -0.261 0.597 RESID 263 (L): 1.809 -0.233 -0.351 1.196 -0.002 0.775 RESID 264 (G): 0.871 ----- 0.377 0.889 ----- -0.206 RESID 265 (R): -2.163 0.046 0.821 -0.303 0.230 -0.176 RESID 266 (Y): 4.295 ----- ----- ----- 0.400 0.542 RESID 267 (I): ----- -0.575 ----- 2.174 -0.480 ----- RESID 270 (L): ----- -0.130 -0.391 1.084 1.246 ----- RESID 271 (E): 5.922 ----- ----- ----- ----- 0.334 RESID 272 (P): ----- -0.449 ----- 0.495 -0.274 ----- RESID 273 (L): ----- -0.399 ----- 1.542 1.665 ----- RESID 274 (P): ----- -0.037 ----- -0.400 0.722 ----- RESID 275 (P): ----- -0.169 -0.563 0.086 0.297 ----- RESID 276 (D): -3.798 -0.195 0.612 -1.131 -1.698 0.082 RESID 277 (L): 1.358 0.026 -1.010 -0.704 0.198 -0.424 RESID 278 (R): 0.053 -0.374 -0.637 0.324 -0.992 0.140 RESID 279 (R): -2.300 -0.184 0.247 -0.347 0.412 -0.153 RESID 280 (A): -0.692 -0.057 0.976 0.093 -1.304 -0.031 RESID 281 (L): -0.399 0.024 -0.699 0.162 -1.340 0.089 RESID 282 (E): 1.265 -0.217 2.223 0.424 -0.056 0.028 RESID 283 (S): 1.147 -0.027 -0.717 0.304 -0.499 0.519 RESID 284 (V): -7.359 0.630 -1.553 -3.957 -1.304 -0.280 RESID 285 (G): 2.110 ----- -0.072 1.322 ----- -0.210 RESID 286 (I): -0.028 -0.166 -1.694 -1.893 -1.291 -0.075 RESID 287 (N): -2.719 -0.174 ----- -0.725 -1.800 -0.455 RESID 288 (P): ----- 0.052 -1.714 -1.185 -0.578 ----- RESID 289 (F): 1.337 0.095 -1.255 -0.185 1.815 -0.025 RESID 290 (I): -1.057 -0.444 ----- 0.477 -1.049 -0.223 RESID 291 (P): ----- -0.529 -0.964 0.468 -0.408 ----- RESID 292 (E): 0.397 -0.019 -0.870 -1.164 0.664 -0.311 RESID 293 (E): -1.189 -0.026 -1.256 -1.623 0.872 -0.642 RESID 294 (L): 1.914 -0.234 -0.148 0.464 -0.209 0.314 RESID 295 (S): 2.943 0.202 0.132 -1.113 2.116 0.801 RESID 296 (L): 8.831 0.770 1.090 -0.068 3.527 -0.087 RESID 297 (V): 0.142 -0.181 -2.074 -1.951 -0.156 0.341 RESID 298 (D): 1.134 -0.165 -0.284 0.601 0.911 -0.198 RESID 299 (H): 6.037 -0.414 ----- 3.681 2.183 -0.096 RESID 300 (P): ----- -0.015 ----- 0.823 0.711 ----- RESID 301 (V): ----- -0.047 0.034 1.383 0.211 ----- RESID 302 (L): 0.083 0.321 1.982 -0.596 -1.019 0.140 RESID 303 (N): 2.391 0.039 0.234 0.336 0.349 -0.037 RESID 304 (F): -0.234 -0.086 -1.073 0.495 0.146 0.630 RESID 305 (S): -1.642 -0.179 0.153 0.035 0.376 0.257 RESID 306 (A): -1.245 0.050 1.041 0.076 -0.324 0.227 RESID 307 (A): 1.081 -0.188 0.687 0.239 0.379 -0.119 RESID 308 (L): 1.766 -0.154 0.094 -0.039 -0.411 0.662 RESID 309 (N): 0.380 -0.231 0.428 0.731 0.149 -0.041 RESID 310 (R): -0.556 -0.034 0.256 0.678 0.404 -0.195 RESID 311 (M): -0.138 -0.154 0.663 -0.017 -0.138 0.339 RESID 312 (L): 0.652 -0.093 -0.132 -0.244 -0.135 0.097 RESID 313 (A): -0.333 -0.116 -0.239 -0.577 -0.070 -0.225 RESID 314 (S): -0.422 0.090 -1.583 -1.405 0.011 -0.087 RESID 315 (R): 1.308 0.116 -1.160 -1.536 -0.074 -0.122 RESID 316 (Q): 1.062 -0.102 0.923 0.621 1.409 0.172 RESID 317 (T): -0.834 0.029 -0.352 -1.433 0.305 0.085 RESID 318 (T): 1.263 0.009 ----- -1.724 0.395 -0.184 RESID 319 (T): ----- -0.024 -1.295 -0.712 2.056 ----- DATA CS_STAT_INFO N RMS: 2.390 ppm Count: 80 Average Difference: -0.719 +/- 2.294 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 94 Average Difference: 0.061 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 80 Average Difference: 0.157 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 91 Average Difference: 0.179 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 0.898 ppm Count: 89 Average Difference: -0.086 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 80 Average Difference: -0.052 +/- 0.340 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.480 -0.224 RESID 222 (L): C 176.864 176.864 176.025 0.839 RESID 222 (L): CA 55.050 55.050 54.828 0.222 RESID 222 (L): CB 42.680 42.680 43.530 -0.850 RESID 223 (D): N 121.722 121.722 126.420 -4.698 RESID 223 (D): HA 4.513 4.513 4.862 -0.349 RESID 223 (D): C 176.282 176.282 176.551 -0.269 RESID 223 (D): CA 54.020 54.020 53.947 0.073 RESID 223 (D): CB 40.810 40.810 39.927 0.883 RESID 223 (D): H 8.410 8.410 8.949 -0.539 RESID 224 (L): N 122.932 122.932 120.501 2.431 RESID 224 (L): HA 4.129 4.129 3.986 0.143 RESID 224 (L): C 176.942 176.942 178.306 -1.364 RESID 224 (L): CA 56.060 56.060 57.716 -1.656 RESID 224 (L): CB 42.040 42.040 42.101 -0.061 RESID 224 (L): H 8.234 8.234 7.556 0.678 RESID 225 (E): N 120.486 120.486 118.906 1.580 RESID 225 (E): HA 4.112 4.112 4.026 0.086 RESID 225 (E): C 177.905 177.905 178.779 -0.874 RESID 225 (E): CA 57.800 57.800 59.448 -1.648 RESID 225 (E): CB 29.460 29.460 28.916 0.544 RESID 225 (E): H 8.335 8.335 8.540 -0.205 RESID 226 (S): N 115.684 115.684 114.733 0.951 RESID 226 (S): HA 4.163 4.163 4.299 -0.136 RESID 226 (S): C 175.778 175.778 175.886 -0.108 RESID 226 (S): CA 60.230 60.230 60.619 -0.389 RESID 226 (S): CB 62.810 62.810 62.720 0.090 RESID 226 (S): H 8.130 8.130 8.087 0.043 RESID 227 (A): N 125.102 125.102 123.964 1.138 RESID 227 (A): HA 4.163 4.163 4.147 0.016 RESID 227 (A): C 178.823 178.823 179.415 -0.592 RESID 227 (A): CA 53.480 53.480 55.046 -1.566 RESID 227 (A): CB 18.770 18.770 18.480 0.290 RESID 227 (A): H 8.022 8.022 7.831 0.191 RESID 228 (R): N 119.632 119.632 118.294 1.338 RESID 228 (R): HA 4.095 4.095 4.106 -0.011 RESID 228 (R): C 177.692 177.692 178.661 -0.969 RESID 228 (R): CA 57.810 57.810 58.860 -1.050 RESID 228 (R): CB 30.250 30.250 29.997 0.253 RESID 228 (R): H 7.973 7.973 8.018 -0.045 RESID 229 (L): N 121.571 121.571 117.555 4.016 RESID 229 (L): HA 4.139 4.139 4.321 -0.182 RESID 229 (L): C 178.207 178.207 178.446 -0.239 RESID 229 (L): CA 56.370 56.370 57.442 -1.072 RESID 229 (L): CB 41.910 41.910 41.019 0.891 RESID 229 (L): H 7.973 7.973 7.510 0.463 RESID 230 (A): N 123.457 123.457 121.544 1.913 RESID 230 (A): HA 4.163 4.163 4.061 0.102 RESID 230 (A): C 178.767 178.767 179.622 -0.855 RESID 230 (A): CA 53.750 53.750 54.751 -1.001 RESID 230 (A): CB 18.930 18.930 18.108 0.822 RESID 230 (A): H 8.033 8.033 7.719 0.314 RESID 231 (S): N 113.967 113.967 113.709 0.258 RESID 231 (S): HA 4.223 4.223 4.258 -0.035 RESID 231 (S): C 175.129 175.129 176.369 -1.240 RESID 231 (S): CA 59.200 59.200 60.242 -1.042 RESID 231 (S): CB 63.420 63.420 63.209 0.211 RESID 231 (S): H 7.993 7.993 8.028 -0.035 RESID 232 (A): N 124.915 124.915 123.722 1.193 RESID 232 (A): HA 4.161 4.161 4.200 -0.039 RESID 232 (A): C 177.994 177.994 178.221 -0.227 RESID 232 (A): CA 53.580 53.580 53.693 -0.113 RESID 232 (A): CB 19.000 19.000 18.037 0.963 RESID 232 (A): H 7.991 7.991 7.741 0.250 RESID 233 (A): N 121.669 121.669 121.223 0.446 RESID 233 (A): HA 4.160 4.160 4.093 0.067 RESID 233 (A): C 178.229 178.229 177.667 0.562 RESID 233 (A): CA 52.820 52.820 52.219 0.600 RESID 233 (A): CB 18.710 18.710 18.963 -0.253 RESID 233 (A): H 7.905 7.905 7.309 0.596 RESID 234 (R): N 119.036 119.036 117.871 1.165 RESID 234 (R): HA 4.136 4.136 3.855 0.281 RESID 234 (R): CA 56.680 56.680 56.212 0.468 RESID 234 (R): CB 30.300 30.300 27.560 2.740 RESID 234 (R): H 7.919 7.919 7.361 0.558 RESID 236 (N): HA 4.564 4.564 4.905 -0.341 RESID 236 (N): CA 53.300 53.300 53.196 0.104 RESID 236 (N): CB 38.760 38.760 40.569 -1.809 RESID 239 (A): N 125.624 125.624 129.354 -3.730 RESID 239 (A): HA 4.168 4.168 4.219 -0.051 RESID 239 (A): C 178.666 178.666 178.485 0.181 RESID 239 (A): CA 53.790 53.790 53.951 -0.161 RESID 239 (A): CB 18.420 18.420 18.742 -0.322 RESID 239 (A): H 8.377 8.377 8.858 -0.481 RESID 240 (N): N 117.059 117.059 116.729 0.330 RESID 240 (N): HA 4.497 4.497 4.387 0.110 RESID 240 (N): C 176.920 176.920 177.456 -0.536 RESID 240 (N): CA 55.100 55.100 56.463 -1.363 RESID 240 (N): CB 38.200 38.200 38.767 -0.567 RESID 240 (N): H 8.260 8.260 8.094 0.166 RESID 241 (Q): N 120.699 120.699 117.332 3.367 RESID 241 (Q): HA 4.081 4.081 4.327 -0.246 RESID 241 (Q): C 178.565 178.565 178.336 0.229 RESID 241 (Q): CA 58.480 58.480 58.526 -0.046 RESID 241 (Q): CB 28.580 28.580 28.827 -0.247 RESID 241 (Q): H 8.251 8.251 7.644 0.607 RESID 242 (T): N 117.752 117.752 117.416 0.336 RESID 242 (T): HA 3.908 3.908 4.112 -0.204 RESID 242 (T): C 175.330 175.330 176.207 -0.877 RESID 242 (T): CA 66.630 66.630 67.492 -0.862 RESID 242 (T): CB 68.500 68.500 68.427 0.073 RESID 242 (T): H 8.216 8.216 7.639 0.577 RESID 243 (N): N 119.988 119.988 119.598 0.390 RESID 243 (N): HA 4.350 4.350 4.470 -0.120 RESID 243 (N): C 178.028 178.028 177.316 0.712 RESID 243 (N): CA 56.220 56.220 55.890 0.330 RESID 243 (N): CB 38.000 38.000 38.088 -0.088 RESID 243 (N): H 8.288 8.288 8.109 0.179 RESID 244 (E): N 121.438 121.438 121.438 0.000 RESID 244 (E): HA 4.117 4.117 4.041 0.076 RESID 244 (E): C 178.218 178.218 178.322 -0.104 RESID 244 (E): CA 58.720 58.720 59.658 -0.938 RESID 244 (E): CB 29.250 29.250 29.657 -0.407 RESID 244 (E): H 8.210 8.210 8.345 -0.135 RESID 245 (A): N 122.967 122.967 122.768 0.199 RESID 245 (A): HA 4.047 4.047 4.058 -0.011 RESID 245 (A): C 179.483 179.483 179.845 -0.362 RESID 245 (A): CA 55.630 55.630 55.306 0.324 RESID 245 (A): CB 18.150 18.150 18.577 -0.427 RESID 245 (A): H 7.991 7.991 7.648 0.343 RESID 246 (L): N 116.564 116.564 119.131 -2.567 RESID 246 (L): HA 3.920 3.920 3.958 -0.038 RESID 246 (L): C 179.673 179.673 179.387 0.286 RESID 246 (L): CA 58.090 58.090 58.198 -0.108 RESID 246 (L): CB 41.550 41.550 41.475 0.075 RESID 246 (L): H 8.094 8.094 7.949 0.145 RESID 247 (R): N 121.313 121.313 117.233 4.080 RESID 247 (R): HA 3.932 3.932 4.148 -0.216 RESID 247 (R): C 178.979 178.979 178.940 0.039 RESID 247 (R): CA 59.720 59.720 58.566 1.154 RESID 247 (R): CB 30.100 30.100 29.693 0.407 RESID 247 (R): H 8.065 8.065 8.027 0.038 RESID 248 (R): N 120.157 120.157 120.452 -0.295 RESID 248 (R): HA 3.934 3.934 4.081 -0.147 RESID 248 (R): C 178.811 178.811 178.973 -0.162 RESID 248 (R): CA 59.470 59.470 59.418 0.052 RESID 248 (R): CB 30.100 30.100 30.058 0.042 RESID 248 (R): H 8.394 8.394 8.356 0.038 RESID 249 (L): N 117.791 117.791 119.198 -1.407 RESID 249 (L): HA 3.899 3.899 4.019 -0.120 RESID 249 (L): C 178.722 178.722 178.650 0.072 RESID 249 (L): CA 57.930 57.930 58.163 -0.233 RESID 249 (L): CB 41.670 41.670 41.049 0.621 RESID 249 (L): H 8.216 8.216 8.319 -0.103 RESID 250 (T): N 114.180 114.180 115.448 -1.268 RESID 250 (T): HA 3.995 3.995 4.206 -0.211 RESID 250 (T): C 178.990 178.990 176.942 2.048 RESID 250 (T): CA 66.700 66.700 66.007 0.693 RESID 250 (T): CB 68.670 68.670 68.507 0.163 RESID 250 (T): H 7.837 7.837 7.819 0.018 RESID 251 (Q): N 123.351 123.351 117.809 5.542 RESID 251 (Q): HA 4.000 4.000 4.286 -0.286 RESID 251 (Q): C 177.658 177.658 177.620 0.038 RESID 251 (Q): CA 58.420 58.420 56.791 1.629 RESID 251 (Q): CB 28.430 28.430 28.282 0.148 RESID 251 (Q): H 8.213 8.213 7.817 0.396 RESID 252 (E): N 117.329 117.329 119.224 -1.895 RESID 252 (E): HA 4.172 4.172 4.222 -0.050 RESID 252 (E): C 176.964 176.964 177.386 -0.422 RESID 252 (E): CA 56.490 56.490 56.948 -0.458 RESID 252 (E): CB 29.430 29.430 30.382 -0.952 RESID 252 (E): H 7.880 7.880 7.897 -0.017 RESID 253 (G): N 106.318 106.318 107.248 -0.930 RESID 253 (G): C 174.838 174.838 173.739 1.099 RESID 253 (G): CA 45.670 45.670 44.570 1.100 RESID 253 (G): H 7.658 7.658 7.821 -0.163 RESID 254 (V): N 121.793 121.793 121.552 0.241 RESID 254 (V): HA 3.540 3.540 4.258 -0.718 RESID 254 (V): C 175.039 175.039 175.107 -0.068 RESID 254 (V): CA 63.390 63.390 61.204 2.186 RESID 254 (V): CB 31.680 31.680 33.080 -1.399 RESID 254 (V): H 7.388 7.388 8.153 -0.765 RESID 255 (D): N 125.624 125.624 129.186 -3.562 RESID 255 (D): HA 4.480 4.480 4.669 -0.189 RESID 255 (D): C 176.248 176.248 177.006 -0.758 RESID 255 (D): CA 53.500 53.500 54.961 -1.461 RESID 255 (D): CB 40.080 40.080 42.084 -2.005 RESID 255 (D): H 8.388 8.388 8.752 -0.364 RESID 256 (M): N 127.494 127.494 123.614 3.880 RESID 256 (M): HA 4.304 4.304 4.176 0.128 RESID 256 (M): C 178.576 178.576 178.153 0.423 RESID 256 (M): CA 56.190 56.190 58.183 -1.993 RESID 256 (M): CB 30.870 30.870 31.870 -1.000 RESID 256 (M): H 8.491 8.491 8.804 -0.313 RESID 257 (E): N 120.486 120.486 119.769 0.717 RESID 257 (E): HA 4.139 4.139 4.012 0.127 RESID 257 (E): C 178.990 178.990 178.826 0.164 RESID 257 (E): CA 58.930 58.930 59.767 -0.837 RESID 257 (E): CB 29.020 29.020 28.979 0.042 RESID 257 (E): H 8.029 8.029 8.914 -0.885 RESID 258 (R): N 122.950 122.950 118.607 4.343 RESID 258 (R): HA 4.004 4.004 4.179 -0.175 RESID 258 (R): C 179.617 179.617 178.838 0.779 RESID 258 (R): CA 58.650 58.650 58.430 0.220 RESID 258 (R): CB 29.320 29.320 29.419 -0.099 RESID 258 (R): H 7.819 7.819 8.313 -0.494 RESID 259 (L): N 120.727 120.727 122.260 -1.533 RESID 259 (L): HA 3.997 3.997 4.107 -0.110 RESID 259 (L): C 178.408 178.408 178.408 0.000 RESID 259 (L): CA 58.290 58.290 58.202 0.088 RESID 259 (L): CB 40.720 40.720 41.692 -0.972 RESID 259 (L): H 8.372 8.372 8.468 -0.096 RESID 260 (R): N 120.494 120.494 118.318 2.176 RESID 260 (R): HA 3.803 3.803 4.073 -0.270 RESID 260 (R): C 179.561 179.561 178.727 0.834 RESID 260 (R): CA 60.510 60.510 59.270 1.240 RESID 260 (R): CB 29.300 29.300 29.688 -0.388 RESID 260 (R): H 8.342 8.342 8.230 0.112 RESID 261 (T): N 116.902 116.902 116.558 0.344 RESID 261 (T): HA 3.891 3.891 4.059 -0.168 RESID 261 (T): C 177.647 177.647 176.723 0.924 RESID 261 (T): CA 66.210 66.210 67.172 -0.962 RESID 261 (T): CB 68.600 68.600 68.428 0.172 RESID 261 (T): H 8.530 8.530 8.071 0.459 RESID 262 (S): N 119.054 119.054 116.548 2.506 RESID 262 (S): HA 4.095 4.095 4.343 -0.248 RESID 262 (S): C 177.188 177.188 176.492 0.696 RESID 262 (S): CA 63.230 63.230 60.925 2.305 RESID 262 (S): CB 62.900 62.900 62.678 0.222 RESID 262 (S): H 8.645 8.645 7.990 0.655 RESID 263 (L): N 124.426 124.426 123.004 1.422 RESID 263 (L): HA 4.091 4.091 4.414 -0.323 RESID 263 (L): C 178.442 178.442 178.586 -0.144 RESID 263 (L): CA 58.180 58.180 56.720 1.460 RESID 263 (L): CB 41.650 41.650 41.440 0.210 RESID 263 (L): H 9.080 9.080 8.444 0.636 RESID 264 (G): N 106.114 106.114 106.839 -0.725 RESID 264 (G): C 176.069 176.069 176.250 -0.181 RESID 264 (G): CA 47.700 47.700 47.045 0.655 RESID 264 (G): H 7.999 7.999 8.320 -0.321 RESID 265 (R): N 119.392 119.392 121.923 -2.531 RESID 265 (R): HA 4.091 4.091 4.063 0.028 RESID 265 (R): C 178.532 178.532 178.347 0.185 RESID 265 (R): CA 58.990 58.990 59.333 -0.342 RESID 265 (R): CB 30.530 30.530 30.172 0.358 RESID 265 (R): H 7.588 7.588 8.190 -0.602 RESID 266 (Y): N 122.734 122.734 121.308 1.426 RESID 266 (Y): CB 38.920 38.920 38.579 0.341 RESID 266 (Y): H 8.043 8.043 7.555 0.488 RESID 267 (I): HA 3.241 3.241 3.576 -0.335 RESID 267 (I): CA 65.030 65.030 63.794 1.236 RESID 267 (I): CB 38.060 38.060 37.498 0.562 RESID 270 (L): HA 4.257 4.257 3.981 0.276 RESID 270 (L): C 176.483 176.483 175.167 1.316 RESID 270 (L): CA 55.480 55.480 55.855 -0.375 RESID 270 (L): CB 42.590 42.590 40.592 1.998 RESID 271 (E): N 126.436 126.436 119.658 6.778 RESID 271 (E): H 7.838 7.838 7.678 0.160 RESID 272 (P): HA 4.192 4.192 4.498 -0.306 RESID 272 (P): CA 62.950 62.950 62.873 0.077 RESID 272 (P): CB 32.070 32.070 32.356 -0.286 RESID 273 (L): HA 4.341 4.341 4.981 -0.640 RESID 273 (L): CA 52.770 52.770 51.057 1.713 RESID 273 (L): CB 42.170 42.170 40.838 1.332 RESID 274 (P): HA 4.655 4.655 4.733 -0.078 RESID 274 (P): CA 61.260 61.260 61.479 -0.219 RESID 274 (P): CB 31.690 31.690 31.113 0.577 RESID 275 (P): HA 4.009 4.009 4.267 -0.258 RESID 275 (P): C 178.162 178.162 178.499 -0.337 RESID 275 (P): CA 65.720 65.720 65.335 0.385 RESID 275 (P): CB 32.200 32.200 31.917 0.283 RESID 276 (D): N 114.447 114.447 119.040 -4.593 RESID 276 (D): HA 4.180 4.180 4.438 -0.258 RESID 276 (D): C 178.655 178.655 178.207 0.448 RESID 276 (D): CA 56.420 56.420 57.211 -0.791 RESID 276 (D): CB 39.050 39.050 40.716 -1.666 RESID 276 (D): H 8.613 8.613 8.597 0.016 RESID 277 (L): N 121.135 121.135 120.439 0.696 RESID 277 (L): HA 4.161 4.161 4.042 0.119 RESID 277 (L): C 178.073 178.073 178.911 -0.838 RESID 277 (L): CA 56.440 56.440 57.528 -1.088 RESID 277 (L): CB 41.370 41.370 41.259 0.111 RESID 277 (L): H 7.165 7.165 7.614 -0.449 RESID 278 (R): N 120.370 120.370 119.503 0.867 RESID 278 (R): HA 3.526 3.526 3.842 -0.316 RESID 278 (R): C 177.804 177.804 178.377 -0.573 RESID 278 (R): CA 60.740 60.740 60.155 0.585 RESID 278 (R): CB 29.510 29.510 30.518 -1.008 RESID 278 (R): H 7.920 7.920 7.925 -0.005 RESID 279 (R): N 116.422 116.422 118.857 -2.435 RESID 279 (R): HA 4.004 4.004 4.119 -0.115 RESID 279 (R): C 178.935 178.935 178.592 0.343 RESID 279 (R): CA 58.570 58.570 58.909 -0.339 RESID 279 (R): CB 29.850 29.850 29.564 0.286 RESID 279 (R): H 7.866 7.866 8.110 -0.244 RESID 280 (A): N 122.185 122.185 122.973 -0.788 RESID 280 (A): HA 4.019 4.019 4.108 -0.089 RESID 280 (A): C 180.524 180.524 179.550 0.974 RESID 280 (A): CA 54.880 54.880 54.694 0.186 RESID 280 (A): CB 17.110 17.110 18.471 -1.361 RESID 280 (A): H 7.585 7.585 7.698 -0.113 RESID 281 (L): N 118.396 118.396 118.984 -0.588 RESID 281 (L): HA 3.685 3.685 3.646 0.039 RESID 281 (L): C 178.744 178.744 179.382 -0.638 RESID 281 (L): CA 57.980 57.980 57.864 0.116 RESID 281 (L): CB 40.260 40.260 41.588 -1.328 RESID 281 (L): H 7.871 7.871 7.760 0.111 RESID 282 (E): N 119.339 119.339 118.204 1.135 RESID 282 (E): HA 3.798 3.798 3.995 -0.197 RESID 282 (E): C 181.453 181.453 179.249 2.204 RESID 282 (E): CA 59.520 59.520 59.146 0.374 RESID 282 (E): CB 29.300 29.300 29.271 0.029 RESID 282 (E): H 8.144 8.144 8.206 -0.062 RESID 283 (S): N 115.959 115.959 114.696 1.263 RESID 283 (S): HA 4.208 4.208 4.248 -0.040 RESID 283 (S): C 175.353 175.353 176.554 -1.201 RESID 283 (S): CA 61.420 61.420 61.205 0.215 RESID 283 (S): CB 62.680 62.680 62.855 -0.174 RESID 283 (S): H 8.221 8.221 7.798 0.422 RESID 284 (V): N 112.019 112.019 118.498 -6.479 RESID 284 (V): HA 4.569 4.569 3.872 0.697 RESID 284 (V): C 175.520 175.520 177.264 -1.744 RESID 284 (V): CA 60.210 60.210 64.388 -4.178 RESID 284 (V): CB 30.920 30.920 32.157 -1.237 RESID 284 (V): H 7.161 7.161 7.473 -0.312 RESID 285 (G): N 107.563 107.563 106.333 1.230 RESID 285 (G): C 173.987 173.987 174.246 -0.259 RESID 285 (G): CA 46.030 46.030 44.578 1.452 RESID 285 (G): H 7.569 7.569 7.775 -0.206 RESID 286 (I): N 122.078 122.078 123.101 -1.023 RESID 286 (I): HA 3.915 3.915 3.952 -0.037 RESID 286 (I): C 173.103 173.103 174.585 -1.482 RESID 286 (I): CA 58.740 58.740 61.125 -2.385 RESID 286 (I): CB 37.080 37.080 37.842 -0.762 RESID 286 (I): H 7.763 7.763 7.739 0.024 RESID 287 (N): N 124.693 124.693 126.964 -2.271 RESID 287 (N): HA 4.718 4.718 4.831 -0.113 RESID 287 (N): CA 50.100 50.100 50.929 -0.829 RESID 287 (N): CB 38.440 38.440 40.249 -1.809 RESID 287 (N): H 8.158 8.158 8.435 -0.277 RESID 288 (P): HA 4.194 4.194 4.000 0.194 RESID 288 (P): C 175.039 175.039 176.675 -1.636 RESID 288 (P): CA 62.930 62.930 64.060 -1.130 RESID 288 (P): CB 31.450 31.450 31.786 -0.336 RESID 289 (F): N 120.797 120.797 117.786 3.011 RESID 289 (F): HA 4.554 4.554 4.497 0.057 RESID 289 (F): C 174.591 174.591 175.556 -0.965 RESID 289 (F): CA 57.910 57.910 58.562 -0.652 RESID 289 (F): CB 39.960 39.960 38.373 1.587 RESID 289 (F): H 7.737 7.737 7.650 0.087 RESID 290 (I): N 124.604 124.604 126.254 -1.650 RESID 290 (I): HA 4.158 4.158 4.509 -0.351 RESID 290 (I): CA 58.000 58.000 56.959 1.041 RESID 290 (I): CB 38.920 38.920 39.979 -1.059 RESID 290 (I): H 7.871 7.871 8.022 -0.151 RESID 291 (P): HA 4.192 4.192 4.696 -0.504 RESID 291 (P): C 176.640 176.640 177.112 -0.472 RESID 291 (P): CA 62.960 62.960 62.011 0.949 RESID 291 (P): CB 32.270 32.270 32.756 -0.486 RESID 292 (E): N 119.552 119.552 118.674 0.878 RESID 292 (E): HA 3.975 3.975 4.036 -0.061 RESID 292 (E): C 176.920 176.920 178.127 -1.207 RESID 292 (E): CA 57.640 57.640 58.188 -0.548 RESID 292 (E): CB 29.560 29.560 29.305 0.255 RESID 292 (E): H 8.505 8.505 8.740 -0.235 RESID 293 (E): N 117.664 117.664 118.547 -0.883 RESID 293 (E): HA 4.173 4.173 4.128 0.045 RESID 293 (E): C 176.181 176.181 178.240 -2.059 RESID 293 (E): CA 56.740 56.740 58.650 -1.910 RESID 293 (E): CB 29.920 29.920 28.991 0.929 RESID 293 (E): H 8.145 8.145 8.500 -0.355 RESID 294 (L): N 121.251 121.251 120.318 0.933 RESID 294 (L): HA 4.155 4.155 4.353 -0.198 RESID 294 (L): C 176.785 176.785 177.066 -0.281 RESID 294 (L): CA 55.430 55.430 55.080 0.350 RESID 294 (L): CB 42.040 42.040 42.357 -0.317 RESID 294 (L): H 7.874 7.874 7.626 0.248 RESID 295 (S): N 115.034 115.034 111.349 3.685 RESID 295 (S): HA 4.329 4.329 4.153 0.176 RESID 295 (S): C 174.558 174.558 174.216 0.342 RESID 295 (S): CA 58.150 58.150 59.554 -1.404 RESID 295 (S): CB 63.520 63.520 61.878 1.642 RESID 295 (S): H 8.073 8.073 7.882 0.191 RESID 296 (L): N 123.661 123.661 113.521 10.140 RESID 296 (L): HA 4.302 4.302 3.252 1.050 RESID 296 (L): C 176.920 176.920 176.171 0.749 RESID 296 (L): CA 55.230 55.230 55.436 -0.206 RESID 296 (L): CB 42.490 42.490 39.360 3.130 RESID 296 (L): H 7.993 7.993 8.131 -0.138 RESID 297 (V): N 118.129 118.129 118.689 -0.560 RESID 297 (V): HA 3.906 3.906 4.020 -0.114 RESID 297 (V): C 175.688 175.688 177.139 -1.451 RESID 297 (V): CA 62.810 62.810 64.605 -1.795 RESID 297 (V): CB 32.310 32.310 32.467 -0.157 RESID 297 (V): H 7.778 7.778 7.390 0.388 RESID 298 (D): N 121.455 121.455 120.629 0.826 RESID 298 (D): HA 4.574 4.574 4.678 -0.104 RESID 298 (D): C 175.017 175.017 175.072 -0.055 RESID 298 (D): CA 53.950 53.950 53.787 0.163 RESID 298 (D): CB 40.950 40.950 39.583 1.367 RESID 298 (D): H 8.175 8.175 7.837 0.338 RESID 299 (H): N 122.309 122.309 119.698 2.611 RESID 299 (H): HA 4.576 4.576 4.981 -0.405 RESID 299 (H): CA 56.230 56.230 52.842 3.389 RESID 299 (H): CB 32.730 32.730 30.569 2.161 RESID 299 (H): H 7.869 7.869 8.207 -0.338 RESID 300 (P): HA 4.288 4.288 4.385 -0.097 RESID 300 (P): CA 65.570 65.570 64.672 0.898 RESID 300 (P): CB 32.610 32.610 31.985 0.625 RESID 301 (V): HA 3.687 3.687 3.831 -0.144 RESID 301 (V): C 177.457 177.457 177.365 0.092 RESID 301 (V): CA 66.340 66.340 64.379 1.961 RESID 301 (V): CB 31.250 31.250 31.009 0.241 RESID 302 (L): N 121.989 121.989 122.491 -0.502 RESID 302 (L): HA 4.102 4.102 3.880 0.222 RESID 302 (L): C 179.953 179.953 177.956 1.997 RESID 302 (L): CA 57.890 57.890 58.756 -0.866 RESID 302 (L): CB 40.690 40.690 41.757 -1.067 RESID 302 (L): H 7.441 7.441 7.360 0.081 RESID 303 (N): N 119.534 119.534 117.360 2.174 RESID 303 (N): HA 4.403 4.403 4.363 0.040 RESID 303 (N): C 178.028 178.028 177.657 0.371 RESID 303 (N): CA 56.270 56.270 56.217 0.053 RESID 303 (N): CB 38.260 38.260 37.925 0.335 RESID 303 (N): H 8.263 8.263 8.289 -0.026 RESID 304 (F): N 121.562 121.562 121.334 0.228 RESID 304 (F): HA 4.007 4.007 4.147 -0.140 RESID 304 (F): C 176.013 176.013 177.151 -1.138 RESID 304 (F): CA 61.860 61.860 61.421 0.439 RESID 304 (F): CB 39.280 39.280 39.055 0.225 RESID 304 (F): H 8.254 8.254 7.613 0.641 RESID 305 (S): N 113.336 113.336 114.980 -1.644 RESID 305 (S): HA 3.800 3.800 3.904 -0.104 RESID 305 (S): C 176.942 176.942 176.536 0.406 RESID 305 (S): CA 61.340 61.340 62.056 -0.716 RESID 305 (S): CB 63.100 63.100 63.111 -0.011 RESID 305 (S): H 8.394 8.394 8.148 0.246 RESID 306 (A): N 122.185 122.185 123.085 -0.900 RESID 306 (A): HA 4.100 4.100 3.987 0.113 RESID 306 (A): C 180.211 180.211 179.240 0.971 RESID 306 (A): CA 55.180 55.180 55.063 0.117 RESID 306 (A): CB 17.800 17.800 18.141 -0.341 RESID 306 (A): H 7.969 7.969 8.067 -0.098 RESID 307 (A): N 121.687 121.687 120.594 1.093 RESID 307 (A): HA 3.894 3.894 4.047 -0.153 RESID 307 (A): C 180.188 180.188 179.492 0.696 RESID 307 (A): CA 54.790 54.790 54.609 0.181 RESID 307 (A): CB 18.730 18.730 18.329 0.401 RESID 307 (A): H 7.654 7.654 7.665 -0.011 RESID 308 (L): N 122.140 122.140 120.516 1.624 RESID 308 (L): HA 3.726 3.726 3.845 -0.119 RESID 308 (L): C 177.737 177.737 177.796 -0.059 RESID 308 (L): CA 57.560 57.560 57.671 -0.111 RESID 308 (L): CB 41.140 41.140 41.518 -0.378 RESID 308 (L): H 8.430 8.430 7.658 0.772 RESID 309 (N): N 117.470 117.470 116.954 0.516 RESID 309 (N): HA 4.127 4.127 4.358 -0.231 RESID 309 (N): C 178.061 178.061 177.628 0.433 RESID 309 (N): CA 56.770 56.770 56.067 0.703 RESID 309 (N): CB 38.260 38.260 38.169 0.091 RESID 309 (N): H 8.169 8.169 8.292 -0.123 RESID 310 (R): N 119.250 119.250 118.917 0.333 RESID 310 (R): HA 3.971 3.971 4.063 -0.092 RESID 310 (R): C 178.666 178.666 178.060 0.606 RESID 310 (R): CA 59.330 59.330 58.925 0.405 RESID 310 (R): CB 30.050 30.050 29.816 0.234 RESID 310 (R): H 7.760 7.760 7.762 -0.002 RESID 311 (M): N 120.530 120.530 120.808 -0.278 RESID 311 (M): HA 3.964 3.964 4.122 -0.158 RESID 311 (M): C 178.834 178.834 178.200 0.634 RESID 311 (M): CA 58.970 58.970 58.940 0.030 RESID 311 (M): CB 32.570 32.570 32.694 -0.124 RESID 311 (M): H 7.990 7.990 7.652 0.338 RESID 312 (L): N 118.405 118.405 117.998 0.407 RESID 312 (L): HA 4.030 4.030 4.002 0.028 RESID 312 (L): C 178.699 178.699 178.803 -0.104 RESID 312 (L): CA 56.610 56.610 57.195 -0.585 RESID 312 (L): CB 41.180 41.180 41.256 -0.076 RESID 312 (L): H 7.981 7.981 7.832 0.149 RESID 313 (A): N 122.078 122.078 122.037 0.041 RESID 313 (A): HA 4.168 4.168 4.162 0.006 RESID 313 (A): C 178.912 178.912 178.855 0.057 RESID 313 (A): CA 53.950 53.950 54.547 -0.598 RESID 313 (A): CB 18.350 18.350 18.494 -0.144 RESID 313 (A): H 7.765 7.765 7.897 -0.132 RESID 314 (S): N 112.775 112.775 112.435 0.340 RESID 314 (S): HA 4.329 4.329 4.280 0.049 RESID 314 (S): C 174.770 174.770 176.332 -1.562 RESID 314 (S): CA 59.200 59.200 60.136 -0.936 RESID 314 (S): CB 63.340 63.340 63.321 0.020 RESID 314 (S): H 7.683 7.683 7.692 -0.009 RESID 315 (R): N 121.464 121.464 119.472 1.992 RESID 315 (R): HA 4.244 4.244 4.306 -0.062 RESID 315 (R): C 176.338 176.338 177.455 -1.117 RESID 315 (R): CA 56.710 56.710 58.323 -1.613 RESID 315 (R): CB 30.690 30.690 31.183 -0.493 RESID 315 (R): H 7.690 7.690 7.623 0.067 RESID 316 (Q): N 120.424 120.424 114.329 6.095 RESID 316 (Q): HA 4.321 4.321 4.310 0.011 RESID 316 (Q): C 176.136 176.136 175.032 1.104 RESID 316 (Q): CA 55.570 55.570 56.578 -1.008 RESID 316 (Q): CB 29.390 29.390 30.913 -1.523 RESID 316 (Q): H 8.111 8.111 8.267 -0.156 RESID 317 (T): N 115.248 115.248 117.661 -2.413 RESID 317 (T): HA 4.345 4.345 4.252 0.093 RESID 317 (T): C 174.569 174.569 175.075 -0.506 RESID 317 (T): CA 61.590 61.590 62.700 -1.110 RESID 317 (T): CB 69.540 69.540 67.660 1.880 RESID 317 (T): H 8.150 8.150 7.948 0.202 RESID 318 (T): N 116.359 116.359 121.427 -5.068 RESID 318 (T): HA 4.389 4.389 4.248 0.141 RESID 318 (T): CA 61.590 61.590 62.370 -0.780 RESID 318 (T): CB 69.800 69.800 69.431 0.369 RESID 318 (T): H 8.148 8.148 8.321 -0.173 RESID 319 (T): HA 4.299 4.299 4.476 -0.177 RESID 319 (T): C 173.483 173.483 173.654 -0.171 RESID 319 (T): CA 61.340 61.340 60.904 0.436 RESID 319 (T): CB 69.590 69.590 69.774 -0.184 N HA C CA CB H RESID 223 (D): -4.698 -0.349 -0.269 0.073 0.883 -0.539 RESID 224 (L): 2.431 0.143 -1.364 -1.656 -0.061 0.678 RESID 225 (E): 1.580 0.086 -0.874 -1.648 0.544 -0.205 RESID 226 (S): 0.951 -0.136 -0.108 -0.389 0.090 0.043 RESID 227 (A): 1.138 0.016 -0.592 -1.566 0.290 0.191 RESID 228 (R): 1.338 -0.011 -0.969 -1.050 0.253 -0.045 RESID 229 (L): 4.016 -0.182 -0.239 -1.072 0.891 0.463 RESID 230 (A): 1.913 0.102 -0.855 -1.001 0.822 0.314 RESID 231 (S): 0.258 -0.035 -1.240 -1.042 0.211 -0.035 RESID 232 (A): 1.193 -0.039 -0.227 -0.113 0.963 0.250 RESID 233 (A): 0.446 0.067 0.562 0.600 -0.253 0.596 RESID 234 (R): 1.165 0.281 ----- 0.468 2.740 0.558 RESID 236 (N): ----- -0.341 ----- 0.104 -1.809 ----- RESID 239 (A): -3.730 -0.051 0.181 -0.161 -0.322 -0.481 RESID 240 (N): 0.330 0.110 -0.536 -1.363 -0.567 0.166 RESID 241 (Q): 3.367 -0.246 0.229 -0.046 -0.247 0.607 RESID 242 (T): 0.336 -0.204 -0.877 -0.862 0.073 0.577 RESID 243 (N): 0.390 -0.120 0.712 0.330 -0.088 0.179 RESID 244 (E): 0.000 0.076 -0.104 -0.938 -0.407 -0.135 RESID 245 (A): 0.199 -0.011 -0.362 0.324 -0.427 0.343 RESID 246 (L): -2.567 -0.038 0.286 -0.108 0.075 0.145 RESID 247 (R): 4.080 -0.216 0.039 1.154 0.407 0.038 RESID 248 (R): -0.295 -0.147 -0.162 0.052 0.042 0.038 RESID 249 (L): -1.407 -0.120 0.072 -0.233 0.621 -0.103 RESID 250 (T): -1.268 -0.211 2.048 0.693 0.163 0.018 RESID 251 (Q): 5.542 -0.286 0.038 1.629 0.148 0.396 RESID 252 (E): -1.895 -0.050 -0.422 -0.458 -0.952 -0.017 RESID 253 (G): -0.930 ----- 1.099 1.100 ----- -0.163 RESID 254 (V): 0.241 -0.718 -0.068 2.186 -1.399 -0.765 RESID 255 (D): -3.562 -0.189 -0.758 -1.461 -2.005 -0.364 RESID 256 (M): 3.880 0.128 0.423 -1.993 -1.000 -0.313 RESID 257 (E): 0.717 0.127 0.164 -0.837 0.042 -0.885 RESID 258 (R): 4.343 -0.175 0.779 0.220 -0.099 -0.494 RESID 259 (L): -1.533 -0.110 0.000 0.088 -0.972 -0.096 RESID 260 (R): 2.176 -0.270 0.834 1.240 -0.388 0.112 RESID 261 (T): 0.344 -0.168 0.924 -0.962 0.172 0.459 RESID 262 (S): 2.506 -0.248 0.696 2.305 0.222 0.655 RESID 263 (L): 1.422 -0.323 -0.144 1.460 0.210 0.636 RESID 264 (G): -0.725 ----- -0.181 0.655 ----- -0.321 RESID 265 (R): -2.531 0.028 0.185 -0.342 0.358 -0.602 RESID 266 (Y): 1.426 ----- ----- ----- 0.341 0.488 RESID 267 (I): ----- -0.335 ----- 1.236 0.562 ----- RESID 270 (L): ----- 0.276 1.316 -0.375 1.998 ----- RESID 271 (E): 6.778 ----- ----- ----- ----- 0.160 RESID 272 (P): ----- -0.306 ----- 0.077 -0.286 ----- RESID 273 (L): ----- -0.640 ----- 1.713 1.332 ----- RESID 274 (P): ----- -0.078 ----- -0.219 0.577 ----- RESID 275 (P): ----- -0.258 -0.337 0.385 0.283 ----- RESID 276 (D): -4.593 -0.258 0.448 -0.791 -1.666 0.016 RESID 277 (L): 0.696 0.119 -0.838 -1.088 0.111 -0.449 RESID 278 (R): 0.867 -0.316 -0.573 0.585 -1.008 -0.005 RESID 279 (R): -2.435 -0.115 0.343 -0.339 0.286 -0.244 RESID 280 (A): -0.788 -0.089 0.974 0.186 -1.361 -0.113 RESID 281 (L): -0.588 0.039 -0.638 0.116 -1.328 0.111 RESID 282 (E): 1.135 -0.197 2.204 0.374 0.029 -0.062 RESID 283 (S): 1.263 -0.040 -1.201 0.215 -0.174 0.422 RESID 284 (V): -6.479 0.697 -1.744 -4.178 -1.237 -0.312 RESID 285 (G): 1.230 ----- -0.259 1.452 ----- -0.206 RESID 286 (I): -1.023 -0.037 -1.482 -2.385 -0.762 0.024 RESID 287 (N): -2.271 -0.113 ----- -0.829 -1.809 -0.277 RESID 288 (P): ----- 0.194 -1.636 -1.130 -0.336 ----- RESID 289 (F): 3.011 0.057 -0.965 -0.652 1.587 0.087 RESID 290 (I): -1.650 -0.351 ----- 1.041 -1.059 -0.151 RESID 291 (P): ----- -0.504 -0.472 0.949 -0.486 ----- RESID 292 (E): 0.878 -0.061 -1.207 -0.548 0.255 -0.235 RESID 293 (E): -0.883 0.045 -2.059 -1.910 0.929 -0.355 RESID 294 (L): 0.933 -0.198 -0.281 0.350 -0.317 0.248 RESID 295 (S): 3.685 0.176 0.342 -1.404 1.642 0.191 RESID 296 (L): 10.140 1.050 0.749 -0.206 3.130 -0.138 RESID 297 (V): -0.560 -0.114 -1.451 -1.795 -0.157 0.388 RESID 298 (D): 0.826 -0.104 -0.055 0.163 1.367 0.338 RESID 299 (H): 2.611 -0.405 ----- 3.389 2.161 -0.338 RESID 300 (P): ----- -0.097 ----- 0.898 0.625 ----- RESID 301 (V): ----- -0.144 0.092 1.961 0.241 ----- RESID 302 (L): -0.502 0.222 1.997 -0.866 -1.067 0.081 RESID 303 (N): 2.174 0.040 0.371 0.053 0.335 -0.026 RESID 304 (F): 0.228 -0.140 -1.138 0.439 0.225 0.641 RESID 305 (S): -1.644 -0.104 0.406 -0.716 -0.011 0.246 RESID 306 (A): -0.900 0.113 0.971 0.117 -0.341 -0.098 RESID 307 (A): 1.093 -0.153 0.696 0.181 0.401 -0.011 RESID 308 (L): 1.624 -0.119 -0.059 -0.111 -0.378 0.772 RESID 309 (N): 0.516 -0.231 0.433 0.703 0.091 -0.123 RESID 310 (R): 0.333 -0.092 0.606 0.405 0.234 -0.002 RESID 311 (M): -0.278 -0.158 0.634 0.030 -0.124 0.338 RESID 312 (L): 0.407 0.028 -0.104 -0.585 -0.076 0.149 RESID 313 (A): 0.041 0.006 0.057 -0.598 -0.144 -0.132 RESID 314 (S): 0.340 0.049 -1.562 -0.936 0.020 -0.009 RESID 315 (R): 1.992 -0.062 -1.117 -1.613 -0.493 0.067 RESID 316 (Q): 6.095 0.011 1.104 -1.008 -1.523 -0.156 RESID 317 (T): -2.413 0.093 -0.506 -1.110 1.880 0.202 RESID 318 (T): -5.068 0.141 ----- -0.780 0.369 -0.173 RESID 319 (T): ----- -0.177 -0.171 0.436 -0.184 ----- DATA CS_STAT_INFO N RMS: 2.666 ppm Count: 80 Average Difference: -0.493 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 94 Average Difference: 0.062 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 80 Average Difference: 0.079 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 91 Average Difference: 0.144 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 0.937 ppm Count: 89 Average Difference: -0.034 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 80 Average Difference: -0.041 +/- 0.346 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.464 -0.208 RESID 222 (L): C 176.864 176.864 177.958 -1.094 RESID 222 (L): CA 55.050 55.050 53.925 1.125 RESID 222 (L): CB 42.680 42.680 42.396 0.284 RESID 223 (D): N 121.722 121.722 119.963 1.759 RESID 223 (D): HA 4.513 4.513 4.555 -0.042 RESID 223 (D): C 176.282 176.282 177.671 -1.389 RESID 223 (D): CA 54.020 54.020 54.870 -0.850 RESID 223 (D): CB 40.810 40.810 40.387 0.423 RESID 223 (D): H 8.410 8.410 8.457 -0.047 RESID 224 (L): N 122.932 122.932 119.958 2.974 RESID 224 (L): HA 4.129 4.129 3.883 0.246 RESID 224 (L): C 176.942 176.942 178.701 -1.759 RESID 224 (L): CA 56.060 56.060 57.516 -1.456 RESID 224 (L): CB 42.040 42.040 41.611 0.429 RESID 224 (L): H 8.234 8.234 7.965 0.269 RESID 225 (E): N 120.486 120.486 118.449 2.037 RESID 225 (E): HA 4.112 4.112 4.080 0.032 RESID 225 (E): C 177.905 177.905 179.132 -1.227 RESID 225 (E): CA 57.800 57.800 59.232 -1.432 RESID 225 (E): CB 29.460 29.460 29.215 0.245 RESID 225 (E): H 8.335 8.335 8.395 -0.060 RESID 226 (S): N 115.684 115.684 115.056 0.628 RESID 226 (S): HA 4.163 4.163 4.343 -0.180 RESID 226 (S): C 175.778 175.778 175.526 0.252 RESID 226 (S): CA 60.230 60.230 60.555 -0.325 RESID 226 (S): CB 62.810 62.810 63.111 -0.301 RESID 226 (S): H 8.130 8.130 7.606 0.524 RESID 227 (A): N 125.102 125.102 123.432 1.670 RESID 227 (A): HA 4.163 4.163 4.402 -0.239 RESID 227 (A): C 178.823 178.823 178.697 0.126 RESID 227 (A): CA 53.480 53.480 54.345 -0.865 RESID 227 (A): CB 18.770 18.770 19.074 -0.304 RESID 227 (A): H 8.022 8.022 8.019 0.003 RESID 228 (R): N 119.632 119.632 119.085 0.547 RESID 228 (R): HA 4.095 4.095 4.070 0.025 RESID 228 (R): C 177.692 177.692 178.531 -0.839 RESID 228 (R): CA 57.810 57.810 58.877 -1.067 RESID 228 (R): CB 30.250 30.250 29.785 0.465 RESID 228 (R): H 7.973 7.973 8.117 -0.144 RESID 229 (L): N 121.571 121.571 116.929 4.642 RESID 229 (L): HA 4.139 4.139 4.241 -0.102 RESID 229 (L): C 178.207 178.207 177.649 0.558 RESID 229 (L): CA 56.370 56.370 57.523 -1.153 RESID 229 (L): CB 41.910 41.910 40.949 0.961 RESID 229 (L): H 7.973 7.973 7.598 0.375 RESID 230 (A): N 123.457 123.457 119.387 4.070 RESID 230 (A): HA 4.163 4.163 4.250 -0.087 RESID 230 (A): C 178.767 178.767 179.403 -0.636 RESID 230 (A): CA 53.750 53.750 54.058 -0.308 RESID 230 (A): CB 18.930 18.930 18.730 0.200 RESID 230 (A): H 8.033 8.033 7.599 0.434 RESID 231 (S): N 113.967 113.967 114.308 -0.341 RESID 231 (S): HA 4.223 4.223 4.271 -0.048 RESID 231 (S): C 175.129 175.129 176.493 -1.364 RESID 231 (S): CA 59.200 59.200 60.379 -1.179 RESID 231 (S): CB 63.420 63.420 63.027 0.393 RESID 231 (S): H 7.993 7.993 8.149 -0.156 RESID 232 (A): N 124.915 124.915 123.928 0.987 RESID 232 (A): HA 4.161 4.161 4.232 -0.071 RESID 232 (A): C 177.994 177.994 178.162 -0.168 RESID 232 (A): CA 53.580 53.580 54.074 -0.494 RESID 232 (A): CB 19.000 19.000 18.394 0.606 RESID 232 (A): H 7.991 7.991 7.908 0.083 RESID 233 (A): N 121.669 121.669 121.499 0.170 RESID 233 (A): HA 4.160 4.160 4.277 -0.117 RESID 233 (A): C 178.229 178.229 178.013 0.216 RESID 233 (A): CA 52.820 52.820 52.467 0.353 RESID 233 (A): CB 18.710 18.710 19.193 -0.483 RESID 233 (A): H 7.905 7.905 7.372 0.533 RESID 234 (R): N 119.036 119.036 117.045 1.991 RESID 234 (R): HA 4.136 4.136 4.115 0.021 RESID 234 (R): CA 56.680 56.680 56.697 -0.017 RESID 234 (R): CB 30.300 30.300 29.573 0.727 RESID 234 (R): H 7.919 7.919 8.265 -0.346 RESID 236 (N): HA 4.564 4.564 4.214 0.350 RESID 236 (N): CA 53.300 53.300 54.115 -0.815 RESID 236 (N): CB 38.760 38.760 37.033 1.727 RESID 239 (A): N 125.624 125.624 123.772 1.852 RESID 239 (A): HA 4.168 4.168 4.012 0.156 RESID 239 (A): C 178.666 178.666 179.306 -0.640 RESID 239 (A): CA 53.790 53.790 54.708 -0.918 RESID 239 (A): CB 18.420 18.420 18.634 -0.214 RESID 239 (A): H 8.377 8.377 8.478 -0.101 RESID 240 (N): N 117.059 117.059 117.403 -0.344 RESID 240 (N): HA 4.497 4.497 4.339 0.158 RESID 240 (N): C 176.920 176.920 177.029 -0.109 RESID 240 (N): CA 55.100 55.100 56.469 -1.369 RESID 240 (N): CB 38.200 38.200 38.251 -0.051 RESID 240 (N): H 8.260 8.260 8.373 -0.113 RESID 241 (Q): N 120.699 120.699 119.287 1.412 RESID 241 (Q): HA 4.081 4.081 4.207 -0.126 RESID 241 (Q): C 178.565 178.565 178.502 0.063 RESID 241 (Q): CA 58.480 58.480 58.706 -0.226 RESID 241 (Q): CB 28.580 28.580 28.556 0.024 RESID 241 (Q): H 8.251 8.251 7.739 0.512 RESID 242 (T): N 117.752 117.752 116.622 1.130 RESID 242 (T): HA 3.908 3.908 4.152 -0.244 RESID 242 (T): C 175.330 175.330 176.326 -0.996 RESID 242 (T): CA 66.630 66.630 67.227 -0.597 RESID 242 (T): CB 68.500 68.500 68.390 0.110 RESID 242 (T): H 8.216 8.216 7.575 0.641 RESID 243 (N): N 119.988 119.988 119.710 0.278 RESID 243 (N): HA 4.350 4.350 4.507 -0.157 RESID 243 (N): C 178.028 178.028 177.518 0.510 RESID 243 (N): CA 56.220 56.220 55.812 0.408 RESID 243 (N): CB 38.000 38.000 37.903 0.097 RESID 243 (N): H 8.288 8.288 8.144 0.144 RESID 244 (E): N 121.438 121.438 121.559 -0.121 RESID 244 (E): HA 4.117 4.117 4.039 0.078 RESID 244 (E): C 178.218 178.218 178.345 -0.127 RESID 244 (E): CA 58.720 58.720 59.740 -1.020 RESID 244 (E): CB 29.250 29.250 29.700 -0.450 RESID 244 (E): H 8.210 8.210 8.599 -0.389 RESID 245 (A): N 122.967 122.967 122.681 0.286 RESID 245 (A): HA 4.047 4.047 4.032 0.015 RESID 245 (A): C 179.483 179.483 179.806 -0.323 RESID 245 (A): CA 55.630 55.630 55.299 0.331 RESID 245 (A): CB 18.150 18.150 18.533 -0.383 RESID 245 (A): H 7.991 7.991 7.667 0.324 RESID 246 (L): N 116.564 116.564 118.795 -2.231 RESID 246 (L): HA 3.920 3.920 3.951 -0.031 RESID 246 (L): C 179.673 179.673 179.557 0.116 RESID 246 (L): CA 58.090 58.090 57.986 0.104 RESID 246 (L): CB 41.550 41.550 41.516 0.034 RESID 246 (L): H 8.094 8.094 8.041 0.053 RESID 247 (R): N 121.313 121.313 117.959 3.354 RESID 247 (R): HA 3.932 3.932 4.024 -0.092 RESID 247 (R): C 178.979 178.979 178.550 0.429 RESID 247 (R): CA 59.720 59.720 59.081 0.639 RESID 247 (R): CB 30.100 30.100 29.639 0.461 RESID 247 (R): H 8.065 8.065 8.065 -0.000 RESID 248 (R): N 120.157 120.157 120.257 -0.100 RESID 248 (R): HA 3.934 3.934 4.041 -0.107 RESID 248 (R): C 178.811 178.811 179.107 -0.296 RESID 248 (R): CA 59.470 59.470 59.369 0.101 RESID 248 (R): CB 30.100 30.100 30.081 0.019 RESID 248 (R): H 8.394 8.394 8.158 0.236 RESID 249 (L): N 117.791 117.791 119.032 -1.241 RESID 249 (L): HA 3.899 3.899 4.019 -0.120 RESID 249 (L): C 178.722 178.722 179.089 -0.367 RESID 249 (L): CA 57.930 57.930 57.912 0.018 RESID 249 (L): CB 41.670 41.670 41.313 0.357 RESID 249 (L): H 8.216 8.216 8.341 -0.125 RESID 250 (T): N 114.180 114.180 114.243 -0.063 RESID 250 (T): HA 3.995 3.995 4.263 -0.268 RESID 250 (T): C 178.990 178.990 176.656 2.334 RESID 250 (T): CA 66.700 66.700 65.845 0.855 RESID 250 (T): CB 68.670 68.670 68.560 0.110 RESID 250 (T): H 7.837 7.837 7.828 0.009 RESID 251 (Q): N 123.351 123.351 117.704 5.647 RESID 251 (Q): HA 4.000 4.000 4.360 -0.360 RESID 251 (Q): C 177.658 177.658 177.413 0.245 RESID 251 (Q): CA 58.420 58.420 56.489 1.931 RESID 251 (Q): CB 28.430 28.430 28.479 -0.049 RESID 251 (Q): H 8.213 8.213 7.716 0.497 RESID 252 (E): N 117.329 117.329 119.315 -1.986 RESID 252 (E): HA 4.172 4.172 4.223 -0.051 RESID 252 (E): C 176.964 176.964 177.369 -0.405 RESID 252 (E): CA 56.490 56.490 57.048 -0.558 RESID 252 (E): CB 29.430 29.430 30.486 -1.056 RESID 252 (E): H 7.880 7.880 7.894 -0.014 RESID 253 (G): N 106.318 106.318 105.937 0.381 RESID 253 (G): C 174.838 174.838 174.036 0.802 RESID 253 (G): CA 45.670 45.670 44.697 0.973 RESID 253 (G): H 7.658 7.658 7.804 -0.146 RESID 254 (V): N 121.793 121.793 124.634 -2.841 RESID 254 (V): HA 3.540 3.540 3.931 -0.391 RESID 254 (V): C 175.039 175.039 175.145 -0.106 RESID 254 (V): CA 63.390 63.390 62.631 0.759 RESID 254 (V): CB 31.680 31.680 31.743 -0.063 RESID 254 (V): H 7.388 7.388 7.909 -0.521 RESID 255 (D): N 125.624 125.624 129.158 -3.534 RESID 255 (D): HA 4.480 4.480 4.566 -0.086 RESID 255 (D): C 176.248 176.248 177.509 -1.261 RESID 255 (D): CA 53.500 53.500 55.599 -2.099 RESID 255 (D): CB 40.080 40.080 41.910 -1.830 RESID 255 (D): H 8.388 8.388 8.505 -0.117 RESID 256 (M): N 127.494 127.494 123.141 4.353 RESID 256 (M): HA 4.304 4.304 4.026 0.278 RESID 256 (M): C 178.576 178.576 178.118 0.458 RESID 256 (M): CA 56.190 56.190 59.878 -3.688 RESID 256 (M): CB 30.870 30.870 32.089 -1.219 RESID 256 (M): H 8.491 8.491 8.782 -0.291 RESID 257 (E): N 120.486 120.486 118.947 1.539 RESID 257 (E): HA 4.139 4.139 4.128 0.011 RESID 257 (E): C 178.990 178.990 178.671 0.319 RESID 257 (E): CA 58.930 58.930 59.289 -0.359 RESID 257 (E): CB 29.020 29.020 29.075 -0.055 RESID 257 (E): H 8.029 8.029 8.773 -0.744 RESID 258 (R): N 122.950 122.950 118.564 4.386 RESID 258 (R): HA 4.004 4.004 4.188 -0.184 RESID 258 (R): C 179.617 179.617 178.956 0.661 RESID 258 (R): CA 58.650 58.650 58.290 0.360 RESID 258 (R): CB 29.320 29.320 29.413 -0.093 RESID 258 (R): H 7.819 7.819 8.222 -0.403 RESID 259 (L): N 120.727 120.727 122.078 -1.351 RESID 259 (L): HA 3.997 3.997 4.062 -0.065 RESID 259 (L): C 178.408 178.408 178.298 0.110 RESID 259 (L): CA 58.290 58.290 58.281 0.009 RESID 259 (L): CB 40.720 40.720 41.673 -0.953 RESID 259 (L): H 8.372 8.372 8.671 -0.299 RESID 260 (R): N 120.494 120.494 118.302 2.192 RESID 260 (R): HA 3.803 3.803 4.072 -0.269 RESID 260 (R): C 179.561 179.561 178.636 0.925 RESID 260 (R): CA 60.510 60.510 59.191 1.319 RESID 260 (R): CB 29.300 29.300 29.617 -0.317 RESID 260 (R): H 8.342 8.342 8.117 0.225 RESID 261 (T): N 116.902 116.902 117.034 -0.132 RESID 261 (T): HA 3.891 3.891 4.016 -0.125 RESID 261 (T): C 177.647 177.647 176.913 0.734 RESID 261 (T): CA 66.210 66.210 67.093 -0.883 RESID 261 (T): CB 68.600 68.600 68.329 0.272 RESID 261 (T): H 8.530 8.530 8.176 0.354 RESID 262 (S): N 119.054 119.054 117.887 1.167 RESID 262 (S): HA 4.095 4.095 4.231 -0.137 RESID 262 (S): C 177.188 177.188 176.572 0.616 RESID 262 (S): CA 63.230 63.230 61.836 1.395 RESID 262 (S): CB 62.900 62.900 62.628 0.272 RESID 262 (S): H 8.645 8.645 8.086 0.559 RESID 263 (L): N 124.426 124.426 122.275 2.151 RESID 263 (L): HA 4.091 4.091 4.307 -0.216 RESID 263 (L): C 178.442 178.442 178.880 -0.438 RESID 263 (L): CA 58.180 58.180 57.331 0.848 RESID 263 (L): CB 41.650 41.650 41.404 0.246 RESID 263 (L): H 9.080 9.080 8.219 0.861 RESID 264 (G): N 106.114 106.114 106.095 0.019 RESID 264 (G): C 176.069 176.069 176.369 -0.300 RESID 264 (G): CA 47.700 47.700 46.931 0.769 RESID 264 (G): H 7.999 7.999 8.362 -0.363 RESID 265 (R): N 119.392 119.392 122.051 -2.659 RESID 265 (R): HA 4.091 4.091 4.032 0.059 RESID 265 (R): C 178.532 178.532 178.387 0.145 RESID 265 (R): CA 58.990 58.990 59.357 -0.367 RESID 265 (R): CB 30.530 30.530 30.174 0.356 RESID 265 (R): H 7.588 7.588 8.224 -0.636 RESID 266 (Y): N 122.734 122.734 120.774 1.960 RESID 266 (Y): CB 38.920 38.920 38.824 0.096 RESID 266 (Y): H 8.043 8.043 7.545 0.498 RESID 267 (I): HA 3.241 3.241 3.844 -0.603 RESID 267 (I): CA 65.030 65.030 63.714 1.316 RESID 267 (I): CB 38.060 38.060 38.757 -0.697 RESID 270 (L): HA 4.257 4.257 4.318 -0.061 RESID 270 (L): C 176.483 176.483 177.006 -0.523 RESID 270 (L): CA 55.480 55.480 55.340 0.140 RESID 270 (L): CB 42.590 42.590 42.437 0.153 RESID 271 (E): N 126.436 126.436 119.738 6.698 RESID 271 (E): H 7.838 7.838 8.096 -0.258 RESID 272 (P): HA 4.192 4.192 4.574 -0.382 RESID 272 (P): CA 62.950 62.950 62.364 0.586 RESID 272 (P): CB 32.070 32.070 32.770 -0.700 RESID 273 (L): HA 4.341 4.341 4.826 -0.485 RESID 273 (L): CA 52.770 52.770 50.996 1.774 RESID 273 (L): CB 42.170 42.170 40.639 1.531 RESID 274 (P): HA 4.655 4.655 4.713 -0.058 RESID 274 (P): CA 61.260 61.260 61.672 -0.412 RESID 274 (P): CB 31.690 31.690 31.035 0.655 RESID 275 (P): HA 4.009 4.009 4.272 -0.263 RESID 275 (P): C 178.162 178.162 178.642 -0.480 RESID 275 (P): CA 65.720 65.720 65.471 0.249 RESID 275 (P): CB 32.200 32.200 31.938 0.262 RESID 276 (D): N 114.447 114.447 119.000 -4.553 RESID 276 (D): HA 4.180 4.180 4.422 -0.242 RESID 276 (D): C 178.655 178.655 178.268 0.387 RESID 276 (D): CA 56.420 56.420 57.380 -0.960 RESID 276 (D): CB 39.050 39.050 40.735 -1.685 RESID 276 (D): H 8.613 8.613 8.645 -0.032 RESID 277 (L): N 121.135 121.135 120.130 1.005 RESID 277 (L): HA 4.161 4.161 4.114 0.046 RESID 277 (L): C 178.073 178.073 178.941 -0.868 RESID 277 (L): CA 56.440 56.440 57.273 -0.833 RESID 277 (L): CB 41.370 41.370 41.193 0.177 RESID 277 (L): H 7.165 7.165 7.550 -0.385 RESID 278 (R): N 120.370 120.370 120.003 0.367 RESID 278 (R): HA 3.526 3.526 3.884 -0.358 RESID 278 (R): C 177.804 177.804 178.393 -0.589 RESID 278 (R): CA 60.740 60.740 60.288 0.452 RESID 278 (R): CB 29.510 29.510 30.495 -0.985 RESID 278 (R): H 7.920 7.920 8.088 -0.168 RESID 279 (R): N 116.422 116.422 118.881 -2.459 RESID 279 (R): HA 4.004 4.004 4.288 -0.284 RESID 279 (R): C 178.935 178.935 178.570 0.365 RESID 279 (R): CA 58.570 58.570 58.904 -0.334 RESID 279 (R): CB 29.850 29.850 29.601 0.249 RESID 279 (R): H 7.866 7.866 8.129 -0.263 RESID 280 (A): N 122.185 122.185 122.993 -0.808 RESID 280 (A): HA 4.019 4.019 4.065 -0.046 RESID 280 (A): C 180.524 180.524 179.522 1.002 RESID 280 (A): CA 54.880 54.880 54.846 0.034 RESID 280 (A): CB 17.110 17.110 18.464 -1.354 RESID 280 (A): H 7.585 7.585 7.701 -0.116 RESID 281 (L): N 118.396 118.396 118.605 -0.209 RESID 281 (L): HA 3.685 3.685 3.593 0.092 RESID 281 (L): C 178.744 178.744 179.280 -0.536 RESID 281 (L): CA 57.980 57.980 57.846 0.134 RESID 281 (L): CB 40.260 40.260 41.588 -1.328 RESID 281 (L): H 7.871 7.871 7.781 0.090 RESID 282 (E): N 119.339 119.339 118.165 1.174 RESID 282 (E): HA 3.798 3.798 3.955 -0.157 RESID 282 (E): C 181.453 181.453 179.173 2.280 RESID 282 (E): CA 59.520 59.520 59.223 0.297 RESID 282 (E): CB 29.300 29.300 29.285 0.015 RESID 282 (E): H 8.144 8.144 8.116 0.028 RESID 283 (S): N 115.959 115.959 114.664 1.295 RESID 283 (S): HA 4.208 4.208 4.228 -0.020 RESID 283 (S): C 175.353 175.353 177.032 -1.679 RESID 283 (S): CA 61.420 61.420 61.065 0.355 RESID 283 (S): CB 62.680 62.680 63.099 -0.419 RESID 283 (S): H 8.221 8.221 7.863 0.358 RESID 284 (V): N 112.019 112.019 118.514 -6.495 RESID 284 (V): HA 4.569 4.569 3.794 0.775 RESID 284 (V): C 175.520 175.520 176.651 -1.131 RESID 284 (V): CA 60.210 60.210 63.807 -3.597 RESID 284 (V): CB 30.920 30.920 31.595 -0.675 RESID 284 (V): H 7.161 7.161 7.605 -0.444 RESID 285 (G): N 107.563 107.563 105.805 1.758 RESID 285 (G): C 173.987 173.987 173.975 0.012 RESID 285 (G): CA 46.030 46.030 44.498 1.532 RESID 285 (G): H 7.569 7.569 7.664 -0.095 RESID 286 (I): N 122.078 122.078 122.517 -0.439 RESID 286 (I): HA 3.915 3.915 3.944 -0.029 RESID 286 (I): C 173.103 173.103 174.474 -1.371 RESID 286 (I): CA 58.740 58.740 60.738 -1.998 RESID 286 (I): CB 37.080 37.080 37.911 -0.831 RESID 286 (I): H 7.763 7.763 7.816 -0.052 RESID 287 (N): N 124.693 124.693 126.838 -2.145 RESID 287 (N): HA 4.718 4.718 4.856 -0.138 RESID 287 (N): CA 50.100 50.100 50.739 -0.639 RESID 287 (N): CB 38.440 38.440 40.021 -1.581 RESID 287 (N): H 8.158 8.158 8.467 -0.309 RESID 288 (P): HA 4.194 4.194 3.997 0.197 RESID 288 (P): C 175.039 175.039 176.870 -1.831 RESID 288 (P): CA 62.930 62.930 63.990 -1.060 RESID 288 (P): CB 31.450 31.450 31.747 -0.297 RESID 289 (F): N 120.797 120.797 118.312 2.485 RESID 289 (F): HA 4.554 4.554 4.422 0.132 RESID 289 (F): C 174.591 174.591 176.290 -1.699 RESID 289 (F): CA 57.910 57.910 58.584 -0.673 RESID 289 (F): CB 39.960 39.960 38.016 1.944 RESID 289 (F): H 7.737 7.737 8.111 -0.374 RESID 290 (I): N 124.604 124.604 125.906 -1.302 RESID 290 (I): HA 4.158 4.158 4.628 -0.470 RESID 290 (I): CA 58.000 58.000 57.359 0.641 RESID 290 (I): CB 38.920 38.920 41.435 -2.515 RESID 290 (I): H 7.871 7.871 8.398 -0.527 RESID 291 (P): HA 4.192 4.192 4.736 -0.544 RESID 291 (P): C 176.640 176.640 177.109 -0.469 RESID 291 (P): CA 62.960 62.960 62.203 0.757 RESID 291 (P): CB 32.270 32.270 33.165 -0.895 RESID 292 (E): N 119.552 119.552 119.471 0.081 RESID 292 (E): HA 3.975 3.975 4.040 -0.065 RESID 292 (E): C 176.920 176.920 178.347 -1.427 RESID 292 (E): CA 57.640 57.640 59.164 -1.524 RESID 292 (E): CB 29.560 29.560 29.517 0.043 RESID 292 (E): H 8.505 8.505 8.801 -0.296 RESID 293 (E): N 117.664 117.664 117.065 0.599 RESID 293 (E): HA 4.173 4.173 4.124 0.049 RESID 293 (E): C 176.181 176.181 177.666 -1.485 RESID 293 (E): CA 56.740 56.740 58.680 -1.940 RESID 293 (E): CB 29.920 29.920 28.750 1.170 RESID 293 (E): H 8.145 8.145 8.828 -0.683 RESID 294 (L): N 121.251 121.251 118.747 2.504 RESID 294 (L): HA 4.155 4.155 4.383 -0.228 RESID 294 (L): C 176.785 176.785 176.768 0.017 RESID 294 (L): CA 55.430 55.430 55.027 0.403 RESID 294 (L): CB 42.040 42.040 42.800 -0.759 RESID 294 (L): H 7.874 7.874 7.468 0.406 RESID 295 (S): N 115.034 115.034 111.518 3.516 RESID 295 (S): HA 4.329 4.329 4.129 0.200 RESID 295 (S): C 174.558 174.558 174.578 -0.020 RESID 295 (S): CA 58.150 58.150 59.791 -1.641 RESID 295 (S): CB 63.520 63.520 61.793 1.727 RESID 295 (S): H 8.073 8.073 7.697 0.376 RESID 296 (L): N 123.661 123.661 112.676 10.985 RESID 296 (L): HA 4.302 4.302 3.413 0.889 RESID 296 (L): C 176.920 176.920 175.874 1.046 RESID 296 (L): CA 55.230 55.230 55.949 -0.719 RESID 296 (L): CB 42.490 42.490 39.231 3.259 RESID 296 (L): H 7.993 7.993 7.924 0.069 RESID 297 (V): N 118.129 118.129 118.116 0.013 RESID 297 (V): HA 3.906 3.906 3.942 -0.036 RESID 297 (V): C 175.688 175.688 177.258 -1.570 RESID 297 (V): CA 62.810 62.810 65.339 -2.529 RESID 297 (V): CB 32.310 32.310 32.764 -0.454 RESID 297 (V): H 7.778 7.778 7.380 0.398 RESID 298 (D): N 121.455 121.455 119.962 1.493 RESID 298 (D): HA 4.574 4.574 4.711 -0.137 RESID 298 (D): C 175.017 175.017 175.110 -0.093 RESID 298 (D): CA 53.950 53.950 53.976 -0.026 RESID 298 (D): CB 40.950 40.950 39.980 0.970 RESID 298 (D): H 8.175 8.175 7.774 0.401 RESID 299 (H): N 122.309 122.309 116.921 5.388 RESID 299 (H): HA 4.576 4.576 5.056 -0.480 RESID 299 (H): CA 56.230 56.230 52.519 3.711 RESID 299 (H): CB 32.730 32.730 30.770 1.960 RESID 299 (H): H 7.869 7.869 8.193 -0.324 RESID 300 (P): HA 4.288 4.288 4.271 0.017 RESID 300 (P): CA 65.570 65.570 64.889 0.681 RESID 300 (P): CB 32.610 32.610 31.897 0.713 RESID 301 (V): HA 3.687 3.687 3.635 0.052 RESID 301 (V): C 177.457 177.457 177.489 -0.032 RESID 301 (V): CA 66.340 66.340 64.500 1.840 RESID 301 (V): CB 31.250 31.250 30.870 0.380 RESID 302 (L): N 121.989 121.989 121.793 0.196 RESID 302 (L): HA 4.102 4.102 3.996 0.106 RESID 302 (L): C 179.953 179.953 178.317 1.636 RESID 302 (L): CA 57.890 57.890 58.425 -0.535 RESID 302 (L): CB 40.690 40.690 41.936 -1.246 RESID 302 (L): H 7.441 7.441 7.503 -0.062 RESID 303 (N): N 119.534 119.534 117.585 1.949 RESID 303 (N): HA 4.403 4.403 4.380 0.023 RESID 303 (N): C 178.028 178.028 177.503 0.525 RESID 303 (N): CA 56.270 56.270 55.926 0.344 RESID 303 (N): CB 38.260 38.260 37.870 0.390 RESID 303 (N): H 8.263 8.263 7.857 0.406 RESID 304 (F): N 121.562 121.562 120.353 1.209 RESID 304 (F): HA 4.007 4.007 4.173 -0.166 RESID 304 (F): C 176.013 176.013 177.342 -1.329 RESID 304 (F): CA 61.860 61.860 61.070 0.790 RESID 304 (F): CB 39.280 39.280 39.164 0.116 RESID 304 (F): H 8.254 8.254 7.650 0.604 RESID 305 (S): N 113.336 113.336 115.203 -1.867 RESID 305 (S): HA 3.800 3.800 3.849 -0.049 RESID 305 (S): C 176.942 176.942 176.559 0.383 RESID 305 (S): CA 61.340 61.340 61.512 -0.172 RESID 305 (S): CB 63.100 63.100 62.958 0.142 RESID 305 (S): H 8.394 8.394 8.251 0.143 RESID 306 (A): N 122.185 122.185 123.349 -1.164 RESID 306 (A): HA 4.100 4.100 3.985 0.115 RESID 306 (A): C 180.211 180.211 179.186 1.025 RESID 306 (A): CA 55.180 55.180 55.025 0.155 RESID 306 (A): CB 17.800 17.800 18.096 -0.296 RESID 306 (A): H 7.969 7.969 8.061 -0.092 RESID 307 (A): N 121.687 121.687 120.635 1.052 RESID 307 (A): HA 3.894 3.894 4.033 -0.139 RESID 307 (A): C 180.188 180.188 179.493 0.695 RESID 307 (A): CA 54.790 54.790 54.636 0.154 RESID 307 (A): CB 18.730 18.730 18.321 0.409 RESID 307 (A): H 7.654 7.654 7.592 0.062 RESID 308 (L): N 122.140 122.140 120.272 1.868 RESID 308 (L): HA 3.726 3.726 3.863 -0.137 RESID 308 (L): C 177.737 177.737 177.827 -0.090 RESID 308 (L): CA 57.560 57.560 57.589 -0.029 RESID 308 (L): CB 41.140 41.140 41.558 -0.418 RESID 308 (L): H 8.430 8.430 7.586 0.844 RESID 309 (N): N 117.470 117.470 117.169 0.301 RESID 309 (N): HA 4.127 4.127 4.359 -0.232 RESID 309 (N): C 178.061 178.061 177.631 0.430 RESID 309 (N): CA 56.770 56.770 56.053 0.717 RESID 309 (N): CB 38.260 38.260 38.058 0.202 RESID 309 (N): H 8.169 8.169 8.419 -0.250 RESID 310 (R): N 119.250 119.250 119.877 -0.627 RESID 310 (R): HA 3.971 3.971 4.037 -0.066 RESID 310 (R): C 178.666 178.666 178.444 0.222 RESID 310 (R): CA 59.330 59.330 58.575 0.755 RESID 310 (R): CB 30.050 30.050 29.717 0.333 RESID 310 (R): H 7.760 7.760 7.943 -0.183 RESID 311 (M): N 120.530 120.530 120.824 -0.294 RESID 311 (M): HA 3.964 3.964 4.128 -0.164 RESID 311 (M): C 178.834 178.834 178.114 0.720 RESID 311 (M): CA 58.970 58.970 58.960 0.010 RESID 311 (M): CB 32.570 32.570 32.697 -0.127 RESID 311 (M): H 7.990 7.990 7.738 0.252 RESID 312 (L): N 118.405 118.405 117.554 0.851 RESID 312 (L): HA 4.030 4.030 4.084 -0.054 RESID 312 (L): C 178.699 178.699 178.324 0.375 RESID 312 (L): CA 56.610 56.610 56.705 -0.095 RESID 312 (L): CB 41.180 41.180 41.632 -0.452 RESID 312 (L): H 7.981 7.981 7.739 0.242 RESID 313 (A): N 122.078 122.078 120.388 1.690 RESID 313 (A): HA 4.168 4.168 4.146 0.022 RESID 313 (A): C 178.912 178.912 179.106 -0.194 RESID 313 (A): CA 53.950 53.950 54.204 -0.254 RESID 313 (A): CB 18.350 18.350 19.244 -0.894 RESID 313 (A): H 7.765 7.765 7.931 -0.166 RESID 314 (S): N 112.775 112.775 114.126 -1.351 RESID 314 (S): HA 4.329 4.329 4.278 0.051 RESID 314 (S): C 174.770 174.770 176.263 -1.493 RESID 314 (S): CA 59.200 59.200 60.331 -1.131 RESID 314 (S): CB 63.340 63.340 63.065 0.275 RESID 314 (S): H 7.683 7.683 7.850 -0.167 RESID 315 (R): N 121.464 121.464 119.120 2.344 RESID 315 (R): HA 4.244 4.244 4.291 -0.047 RESID 315 (R): C 176.338 176.338 176.693 -0.355 RESID 315 (R): CA 56.710 56.710 57.480 -0.770 RESID 315 (R): CB 30.690 30.690 30.479 0.211 RESID 315 (R): H 7.690 7.690 7.704 -0.014 RESID 316 (Q): N 120.424 120.424 116.545 3.879 RESID 316 (Q): HA 4.321 4.321 4.581 -0.260 RESID 316 (Q): C 176.136 176.136 175.952 0.184 RESID 316 (Q): CA 55.570 55.570 55.791 -0.221 RESID 316 (Q): CB 29.390 29.390 31.536 -2.146 RESID 316 (Q): H 8.111 8.111 7.367 0.744 RESID 317 (T): N 115.248 115.248 111.681 3.567 RESID 317 (T): HA 4.345 4.345 4.499 -0.154 RESID 317 (T): C 174.569 174.569 172.531 2.038 RESID 317 (T): CA 61.590 61.590 61.758 -0.168 RESID 317 (T): CB 69.540 69.540 69.870 -0.330 RESID 317 (T): H 8.150 8.150 7.953 0.197 RESID 318 (T): N 116.359 116.359 115.053 1.306 RESID 318 (T): HA 4.389 4.389 4.443 -0.054 RESID 318 (T): CA 61.590 61.590 62.729 -1.139 RESID 318 (T): CB 69.800 69.800 69.272 0.528 RESID 318 (T): H 8.148 8.148 8.052 0.096 RESID 319 (T): HA 4.299 4.299 4.536 -0.237 RESID 319 (T): C 173.483 173.483 173.586 -0.103 RESID 319 (T): CA 61.340 61.340 61.356 -0.016 RESID 319 (T): CB 69.590 69.590 70.031 -0.441 N HA C CA CB H RESID 223 (D): 1.759 -0.042 -1.389 -0.850 0.423 -0.047 RESID 224 (L): 2.974 0.246 -1.759 -1.456 0.429 0.269 RESID 225 (E): 2.037 0.032 -1.227 -1.432 0.245 -0.060 RESID 226 (S): 0.628 -0.180 0.252 -0.325 -0.301 0.524 RESID 227 (A): 1.670 -0.239 0.126 -0.865 -0.304 0.003 RESID 228 (R): 0.547 0.025 -0.839 -1.067 0.465 -0.144 RESID 229 (L): 4.642 -0.102 0.558 -1.153 0.961 0.375 RESID 230 (A): 4.070 -0.087 -0.636 -0.308 0.200 0.434 RESID 231 (S): -0.341 -0.048 -1.364 -1.179 0.393 -0.156 RESID 232 (A): 0.987 -0.071 -0.168 -0.494 0.606 0.083 RESID 233 (A): 0.170 -0.117 0.216 0.353 -0.483 0.533 RESID 234 (R): 1.991 0.021 ----- -0.017 0.727 -0.346 RESID 236 (N): ----- 0.350 ----- -0.815 1.727 ----- RESID 239 (A): 1.852 0.156 -0.640 -0.918 -0.214 -0.101 RESID 240 (N): -0.344 0.158 -0.109 -1.369 -0.051 -0.113 RESID 241 (Q): 1.412 -0.126 0.063 -0.226 0.024 0.512 RESID 242 (T): 1.130 -0.244 -0.996 -0.597 0.110 0.641 RESID 243 (N): 0.278 -0.157 0.510 0.408 0.097 0.144 RESID 244 (E): -0.121 0.078 -0.127 -1.020 -0.450 -0.389 RESID 245 (A): 0.286 0.015 -0.323 0.331 -0.383 0.324 RESID 246 (L): -2.231 -0.031 0.116 0.104 0.034 0.053 RESID 247 (R): 3.354 -0.092 0.429 0.639 0.461 -0.000 RESID 248 (R): -0.100 -0.107 -0.296 0.101 0.019 0.236 RESID 249 (L): -1.241 -0.120 -0.367 0.018 0.357 -0.125 RESID 250 (T): -0.063 -0.268 2.334 0.855 0.110 0.009 RESID 251 (Q): 5.647 -0.360 0.245 1.931 -0.049 0.497 RESID 252 (E): -1.986 -0.051 -0.405 -0.558 -1.056 -0.014 RESID 253 (G): 0.381 ----- 0.802 0.973 ----- -0.146 RESID 254 (V): -2.841 -0.391 -0.106 0.759 -0.063 -0.521 RESID 255 (D): -3.534 -0.086 -1.261 -2.099 -1.830 -0.117 RESID 256 (M): 4.353 0.278 0.458 -3.688 -1.219 -0.291 RESID 257 (E): 1.539 0.011 0.319 -0.359 -0.055 -0.744 RESID 258 (R): 4.386 -0.184 0.661 0.360 -0.093 -0.403 RESID 259 (L): -1.351 -0.065 0.110 0.009 -0.953 -0.299 RESID 260 (R): 2.192 -0.269 0.925 1.319 -0.317 0.225 RESID 261 (T): -0.132 -0.125 0.734 -0.883 0.272 0.354 RESID 262 (S): 1.167 -0.137 0.616 1.395 0.272 0.559 RESID 263 (L): 2.151 -0.216 -0.438 0.848 0.246 0.861 RESID 264 (G): 0.019 ----- -0.300 0.769 ----- -0.363 RESID 265 (R): -2.659 0.059 0.145 -0.367 0.356 -0.636 RESID 266 (Y): 1.960 ----- ----- ----- 0.096 0.498 RESID 267 (I): ----- -0.603 ----- 1.316 -0.697 ----- RESID 270 (L): ----- -0.061 -0.523 0.140 0.153 ----- RESID 271 (E): 6.698 ----- ----- ----- ----- -0.258 RESID 272 (P): ----- -0.382 ----- 0.586 -0.700 ----- RESID 273 (L): ----- -0.485 ----- 1.774 1.531 ----- RESID 274 (P): ----- -0.058 ----- -0.412 0.655 ----- RESID 275 (P): ----- -0.263 -0.480 0.249 0.262 ----- RESID 276 (D): -4.553 -0.242 0.387 -0.960 -1.685 -0.032 RESID 277 (L): 1.005 0.046 -0.868 -0.833 0.177 -0.385 RESID 278 (R): 0.367 -0.358 -0.589 0.452 -0.985 -0.168 RESID 279 (R): -2.459 -0.284 0.365 -0.334 0.249 -0.263 RESID 280 (A): -0.808 -0.046 1.002 0.034 -1.354 -0.116 RESID 281 (L): -0.209 0.092 -0.536 0.134 -1.328 0.090 RESID 282 (E): 1.174 -0.157 2.280 0.297 0.015 0.028 RESID 283 (S): 1.295 -0.020 -1.679 0.355 -0.419 0.358 RESID 284 (V): -6.495 0.775 -1.131 -3.597 -0.675 -0.444 RESID 285 (G): 1.758 ----- 0.012 1.532 ----- -0.095 RESID 286 (I): -0.439 -0.029 -1.371 -1.998 -0.831 -0.052 RESID 287 (N): -2.145 -0.138 ----- -0.639 -1.581 -0.309 RESID 288 (P): ----- 0.197 -1.831 -1.060 -0.297 ----- RESID 289 (F): 2.485 0.132 -1.699 -0.673 1.944 -0.374 RESID 290 (I): -1.302 -0.470 ----- 0.641 -2.515 -0.527 RESID 291 (P): ----- -0.544 -0.469 0.757 -0.895 ----- RESID 292 (E): 0.081 -0.065 -1.427 -1.524 0.043 -0.296 RESID 293 (E): 0.599 0.049 -1.485 -1.940 1.170 -0.683 RESID 294 (L): 2.504 -0.228 0.017 0.403 -0.759 0.406 RESID 295 (S): 3.516 0.200 -0.020 -1.641 1.727 0.376 RESID 296 (L): 10.985 0.889 1.046 -0.719 3.259 0.069 RESID 297 (V): 0.013 -0.036 -1.570 -2.529 -0.454 0.398 RESID 298 (D): 1.493 -0.137 -0.093 -0.026 0.970 0.401 RESID 299 (H): 5.388 -0.480 ----- 3.711 1.960 -0.324 RESID 300 (P): ----- 0.017 ----- 0.681 0.713 ----- RESID 301 (V): ----- 0.052 -0.032 1.840 0.380 ----- RESID 302 (L): 0.196 0.106 1.636 -0.535 -1.246 -0.062 RESID 303 (N): 1.949 0.023 0.525 0.344 0.390 0.406 RESID 304 (F): 1.209 -0.166 -1.329 0.790 0.116 0.604 RESID 305 (S): -1.867 -0.049 0.383 -0.172 0.142 0.143 RESID 306 (A): -1.164 0.115 1.025 0.155 -0.296 -0.092 RESID 307 (A): 1.052 -0.139 0.695 0.154 0.409 0.062 RESID 308 (L): 1.868 -0.137 -0.090 -0.029 -0.418 0.844 RESID 309 (N): 0.301 -0.232 0.430 0.717 0.202 -0.250 RESID 310 (R): -0.627 -0.066 0.222 0.755 0.333 -0.183 RESID 311 (M): -0.294 -0.164 0.720 0.010 -0.127 0.252 RESID 312 (L): 0.851 -0.054 0.375 -0.095 -0.452 0.242 RESID 313 (A): 1.690 0.022 -0.194 -0.254 -0.894 -0.166 RESID 314 (S): -1.351 0.051 -1.493 -1.131 0.275 -0.167 RESID 315 (R): 2.344 -0.047 -0.355 -0.770 0.211 -0.014 RESID 316 (Q): 3.879 -0.260 0.184 -0.221 -2.146 0.744 RESID 317 (T): 3.567 -0.154 2.038 -0.168 -0.330 0.197 RESID 318 (T): 1.306 -0.054 ----- -1.139 0.528 0.096 RESID 319 (T): ----- -0.237 -0.103 -0.016 -0.441 ----- DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 80 Average Difference: -0.906 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 94 Average Difference: 0.063 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 80 Average Difference: 0.128 +/- 0.909 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 91 Average Difference: 0.169 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 89 Average Difference: 0.029 +/- 0.893 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 80 Average Difference: -0.032 +/- 0.359 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.304 -0.048 RESID 222 (L): C 176.864 176.864 176.821 0.043 RESID 222 (L): CA 55.050 55.050 54.580 0.471 RESID 222 (L): CB 42.680 42.680 42.316 0.364 RESID 223 (D): N 121.722 121.722 126.840 -5.118 RESID 223 (D): HA 4.513 4.513 4.611 -0.098 RESID 223 (D): C 176.282 176.282 176.647 -0.365 RESID 223 (D): CA 54.020 54.020 54.647 -0.627 RESID 223 (D): CB 40.810 40.810 40.800 0.010 RESID 223 (D): H 8.410 8.410 8.821 -0.411 RESID 224 (L): N 122.932 122.932 123.266 -0.334 RESID 224 (L): HA 4.129 4.129 4.017 0.112 RESID 224 (L): C 176.942 176.942 178.333 -1.391 RESID 224 (L): CA 56.060 56.060 57.279 -1.219 RESID 224 (L): CB 42.040 42.040 41.928 0.112 RESID 224 (L): H 8.234 8.234 7.919 0.315 RESID 225 (E): N 120.486 120.486 120.015 0.471 RESID 225 (E): HA 4.112 4.112 4.006 0.106 RESID 225 (E): C 177.905 177.905 178.637 -0.732 RESID 225 (E): CA 57.800 57.800 59.764 -1.964 RESID 225 (E): CB 29.460 29.460 28.739 0.721 RESID 225 (E): H 8.335 8.335 8.340 -0.005 RESID 226 (S): N 115.684 115.684 114.234 1.450 RESID 226 (S): HA 4.163 4.163 4.270 -0.107 RESID 226 (S): C 175.778 175.778 176.233 -0.455 RESID 226 (S): CA 60.230 60.230 60.730 -0.500 RESID 226 (S): CB 62.810 62.810 62.605 0.205 RESID 226 (S): H 8.130 8.130 8.173 -0.043 RESID 227 (A): N 125.102 125.102 124.637 0.465 RESID 227 (A): HA 4.163 4.163 4.064 0.099 RESID 227 (A): C 178.823 178.823 179.141 -0.318 RESID 227 (A): CA 53.480 53.480 55.042 -1.562 RESID 227 (A): CB 18.770 18.770 18.698 0.072 RESID 227 (A): H 8.022 8.022 7.802 0.220 RESID 228 (R): N 119.632 119.632 118.622 1.010 RESID 228 (R): HA 4.095 4.095 4.103 -0.008 RESID 228 (R): C 177.692 177.692 178.663 -0.971 RESID 228 (R): CA 57.810 57.810 58.858 -1.048 RESID 228 (R): CB 30.250 30.250 29.975 0.275 RESID 228 (R): H 7.973 7.973 7.995 -0.022 RESID 229 (L): N 121.571 121.571 117.882 3.689 RESID 229 (L): HA 4.139 4.139 4.258 -0.119 RESID 229 (L): C 178.207 178.207 178.583 -0.376 RESID 229 (L): CA 56.370 56.370 57.863 -1.493 RESID 229 (L): CB 41.910 41.910 40.863 1.047 RESID 229 (L): H 7.973 7.973 7.841 0.132 RESID 230 (A): N 123.457 123.457 122.298 1.159 RESID 230 (A): HA 4.163 4.163 4.119 0.044 RESID 230 (A): C 178.767 178.767 179.747 -0.980 RESID 230 (A): CA 53.750 53.750 54.901 -1.151 RESID 230 (A): CB 18.930 18.930 18.079 0.851 RESID 230 (A): H 8.033 8.033 7.763 0.270 RESID 231 (S): N 113.967 113.967 114.849 -0.882 RESID 231 (S): HA 4.223 4.223 4.293 -0.070 RESID 231 (S): C 175.129 175.129 176.533 -1.404 RESID 231 (S): CA 59.200 59.200 61.577 -2.377 RESID 231 (S): CB 63.420 63.420 62.881 0.539 RESID 231 (S): H 7.993 7.993 7.988 0.005 RESID 232 (A): N 124.915 124.915 124.404 0.511 RESID 232 (A): HA 4.161 4.161 4.094 0.067 RESID 232 (A): C 177.994 177.994 178.982 -0.988 RESID 232 (A): CA 53.580 53.580 54.875 -1.295 RESID 232 (A): CB 19.000 19.000 18.206 0.794 RESID 232 (A): H 7.991 7.991 8.178 -0.187 RESID 233 (A): N 121.669 121.669 120.785 0.884 RESID 233 (A): HA 4.160 4.160 4.124 0.036 RESID 233 (A): C 178.229 178.229 179.088 -0.859 RESID 233 (A): CA 52.820 52.820 54.311 -1.491 RESID 233 (A): CB 18.710 18.710 18.618 0.092 RESID 233 (A): H 7.905 7.905 7.670 0.235 RESID 234 (R): N 119.036 119.036 118.004 1.032 RESID 234 (R): HA 4.136 4.136 4.049 0.087 RESID 234 (R): CA 56.680 56.680 58.170 -1.490 RESID 234 (R): CB 30.300 30.300 30.138 0.162 RESID 234 (R): H 7.919 7.919 7.666 0.253 RESID 236 (N): HA 4.564 4.564 4.848 -0.284 RESID 236 (N): CA 53.300 53.300 52.336 0.964 RESID 236 (N): CB 38.760 38.760 38.690 0.070 RESID 239 (A): N 125.624 125.624 125.090 0.534 RESID 239 (A): HA 4.168 4.168 4.083 0.085 RESID 239 (A): C 178.666 178.666 179.335 -0.669 RESID 239 (A): CA 53.790 53.790 54.456 -0.666 RESID 239 (A): CB 18.420 18.420 18.496 -0.076 RESID 239 (A): H 8.377 8.377 8.607 -0.230 RESID 240 (N): N 117.059 117.059 115.716 1.343 RESID 240 (N): HA 4.497 4.497 4.435 0.062 RESID 240 (N): C 176.920 176.920 177.588 -0.668 RESID 240 (N): CA 55.100 55.100 56.072 -0.972 RESID 240 (N): CB 38.200 38.200 38.315 -0.114 RESID 240 (N): H 8.260 8.260 8.560 -0.300 RESID 241 (Q): N 120.699 120.699 118.461 2.238 RESID 241 (Q): HA 4.081 4.081 4.392 -0.311 RESID 241 (Q): C 178.565 178.565 178.768 -0.203 RESID 241 (Q): CA 58.480 58.480 58.513 -0.033 RESID 241 (Q): CB 28.580 28.580 28.459 0.121 RESID 241 (Q): H 8.251 8.251 7.783 0.468 RESID 242 (T): N 117.752 117.752 117.456 0.296 RESID 242 (T): HA 3.908 3.908 4.123 -0.215 RESID 242 (T): C 175.330 175.330 176.077 -0.747 RESID 242 (T): CA 66.630 66.630 67.273 -0.643 RESID 242 (T): CB 68.500 68.500 68.459 0.041 RESID 242 (T): H 8.216 8.216 7.575 0.641 RESID 243 (N): N 119.988 119.988 119.625 0.363 RESID 243 (N): HA 4.350 4.350 4.418 -0.068 RESID 243 (N): C 178.028 178.028 177.466 0.562 RESID 243 (N): CA 56.220 56.220 56.766 -0.546 RESID 243 (N): CB 38.000 38.000 38.498 -0.498 RESID 243 (N): H 8.288 8.288 8.116 0.172 RESID 244 (E): N 121.438 121.438 120.649 0.789 RESID 244 (E): HA 4.117 4.117 4.081 0.036 RESID 244 (E): C 178.218 178.218 178.393 -0.175 RESID 244 (E): CA 58.720 58.720 59.498 -0.778 RESID 244 (E): CB 29.250 29.250 29.375 -0.125 RESID 244 (E): H 8.210 8.210 8.300 -0.090 RESID 245 (A): N 122.967 122.967 123.051 -0.084 RESID 245 (A): HA 4.047 4.047 4.043 0.004 RESID 245 (A): C 179.483 179.483 179.861 -0.378 RESID 245 (A): CA 55.630 55.630 55.209 0.421 RESID 245 (A): CB 18.150 18.150 18.573 -0.423 RESID 245 (A): H 7.991 7.991 7.661 0.330 RESID 246 (L): N 116.564 116.564 118.879 -2.315 RESID 246 (L): HA 3.920 3.920 3.933 -0.013 RESID 246 (L): C 179.673 179.673 179.350 0.323 RESID 246 (L): CA 58.090 58.090 58.005 0.085 RESID 246 (L): CB 41.550 41.550 41.535 0.014 RESID 246 (L): H 8.094 8.094 8.082 0.012 RESID 247 (R): N 121.313 121.313 117.616 3.697 RESID 247 (R): HA 3.932 3.932 4.034 -0.102 RESID 247 (R): C 178.979 178.979 178.783 0.196 RESID 247 (R): CA 59.720 59.720 58.905 0.815 RESID 247 (R): CB 30.100 30.100 29.658 0.442 RESID 247 (R): H 8.065 8.065 7.905 0.160 RESID 248 (R): N 120.157 120.157 120.069 0.088 RESID 248 (R): HA 3.934 3.934 4.070 -0.136 RESID 248 (R): C 178.811 178.811 179.014 -0.203 RESID 248 (R): CA 59.470 59.470 59.418 0.052 RESID 248 (R): CB 30.100 30.100 30.013 0.087 RESID 248 (R): H 8.394 8.394 8.353 0.041 RESID 249 (L): N 117.791 117.791 119.400 -1.609 RESID 249 (L): HA 3.899 3.899 4.032 -0.133 RESID 249 (L): C 178.722 178.722 178.506 0.216 RESID 249 (L): CA 57.930 57.930 58.140 -0.210 RESID 249 (L): CB 41.670 41.670 41.297 0.373 RESID 249 (L): H 8.216 8.216 8.422 -0.206 RESID 250 (T): N 114.180 114.180 113.926 0.254 RESID 250 (T): HA 3.995 3.995 4.401 -0.406 RESID 250 (T): C 178.990 178.990 176.838 2.152 RESID 250 (T): CA 66.700 66.700 65.626 1.074 RESID 250 (T): CB 68.670 68.670 68.503 0.167 RESID 250 (T): H 7.837 7.837 7.771 0.066 RESID 251 (Q): N 123.351 123.351 118.568 4.783 RESID 251 (Q): HA 4.000 4.000 4.310 -0.310 RESID 251 (Q): C 177.658 177.658 177.779 -0.121 RESID 251 (Q): CA 58.420 58.420 56.953 1.467 RESID 251 (Q): CB 28.430 28.430 28.502 -0.072 RESID 251 (Q): H 8.213 8.213 7.855 0.358 RESID 252 (E): N 117.329 117.329 118.082 -0.753 RESID 252 (E): HA 4.172 4.172 4.203 -0.031 RESID 252 (E): C 176.964 176.964 177.671 -0.707 RESID 252 (E): CA 56.490 56.490 57.103 -0.613 RESID 252 (E): CB 29.430 29.430 30.201 -0.771 RESID 252 (E): H 7.880 7.880 8.103 -0.223 RESID 253 (G): N 106.318 106.318 105.533 0.785 RESID 253 (G): C 174.838 174.838 174.180 0.658 RESID 253 (G): CA 45.670 45.670 44.760 0.910 RESID 253 (G): H 7.658 7.658 7.816 -0.158 RESID 254 (V): N 121.793 121.793 123.369 -1.576 RESID 254 (V): HA 3.540 3.540 3.986 -0.446 RESID 254 (V): C 175.039 175.039 175.145 -0.106 RESID 254 (V): CA 63.390 63.390 63.123 0.267 RESID 254 (V): CB 31.680 31.680 32.301 -0.621 RESID 254 (V): H 7.388 7.388 7.854 -0.466 RESID 255 (D): N 125.624 125.624 126.095 -0.471 RESID 255 (D): HA 4.480 4.480 4.678 -0.198 RESID 255 (D): C 176.248 176.248 177.462 -1.214 RESID 255 (D): CA 53.500 53.500 54.198 -0.698 RESID 255 (D): CB 40.080 40.080 43.266 -3.186 RESID 255 (D): H 8.388 8.388 8.609 -0.221 RESID 256 (M): N 127.494 127.494 123.290 4.204 RESID 256 (M): HA 4.304 4.304 4.141 0.163 RESID 256 (M): C 178.576 178.576 178.282 0.294 RESID 256 (M): CA 56.190 56.190 59.281 -3.091 RESID 256 (M): CB 30.870 30.870 32.490 -1.620 RESID 256 (M): H 8.491 8.491 8.690 -0.199 RESID 257 (E): N 120.486 120.486 119.518 0.968 RESID 257 (E): HA 4.139 4.139 4.019 0.120 RESID 257 (E): C 178.990 178.990 179.225 -0.235 RESID 257 (E): CA 58.930 58.930 59.439 -0.509 RESID 257 (E): CB 29.020 29.020 29.282 -0.262 RESID 257 (E): H 8.029 8.029 8.148 -0.119 RESID 258 (R): N 122.950 122.950 118.664 4.286 RESID 258 (R): HA 4.004 4.004 4.164 -0.160 RESID 258 (R): C 179.617 179.617 179.067 0.550 RESID 258 (R): CA 58.650 58.650 57.508 1.142 RESID 258 (R): CB 29.320 29.320 29.603 -0.283 RESID 258 (R): H 7.819 7.819 7.853 -0.034 RESID 259 (L): N 120.727 120.727 121.833 -1.106 RESID 259 (L): HA 3.997 3.997 4.066 -0.069 RESID 259 (L): C 178.408 178.408 178.272 0.136 RESID 259 (L): CA 58.290 58.290 58.212 0.078 RESID 259 (L): CB 40.720 40.720 41.630 -0.910 RESID 259 (L): H 8.372 8.372 8.450 -0.078 RESID 260 (R): N 120.494 120.494 118.356 2.138 RESID 260 (R): HA 3.803 3.803 3.942 -0.139 RESID 260 (R): C 179.561 179.561 178.578 0.983 RESID 260 (R): CA 60.510 60.510 59.605 0.905 RESID 260 (R): CB 29.300 29.300 30.056 -0.756 RESID 260 (R): H 8.342 8.342 8.030 0.312 RESID 261 (T): N 116.902 116.902 116.651 0.251 RESID 261 (T): HA 3.891 3.891 4.048 -0.157 RESID 261 (T): C 177.647 177.647 176.891 0.756 RESID 261 (T): CA 66.210 66.210 66.795 -0.585 RESID 261 (T): CB 68.600 68.600 68.292 0.308 RESID 261 (T): H 8.530 8.530 8.037 0.493 RESID 262 (S): N 119.054 119.054 117.747 1.307 RESID 262 (S): HA 4.095 4.095 4.203 -0.108 RESID 262 (S): C 177.188 177.188 176.620 0.568 RESID 262 (S): CA 63.230 63.230 62.098 1.132 RESID 262 (S): CB 62.900 62.900 62.906 -0.006 RESID 262 (S): H 8.645 8.645 7.947 0.698 RESID 263 (L): N 124.426 124.426 122.074 2.352 RESID 263 (L): HA 4.091 4.091 4.277 -0.186 RESID 263 (L): C 178.442 178.442 178.718 -0.276 RESID 263 (L): CA 58.180 58.180 56.889 1.291 RESID 263 (L): CB 41.650 41.650 41.512 0.138 RESID 263 (L): H 9.080 9.080 8.210 0.870 RESID 264 (G): N 106.114 106.114 106.310 -0.196 RESID 264 (G): C 176.069 176.069 175.930 0.139 RESID 264 (G): CA 47.700 47.700 46.805 0.895 RESID 264 (G): H 7.999 7.999 8.320 -0.321 RESID 265 (R): N 119.392 119.392 120.001 -0.609 RESID 265 (R): HA 4.091 4.091 4.048 0.043 RESID 265 (R): C 178.532 178.532 177.480 1.052 RESID 265 (R): CA 58.990 58.990 59.145 -0.155 RESID 265 (R): CB 30.530 30.530 30.291 0.239 RESID 265 (R): H 7.588 7.588 7.847 -0.259 RESID 266 (Y): N 122.734 122.734 119.514 3.220 RESID 266 (Y): CB 38.920 38.920 39.258 -0.338 RESID 266 (Y): H 8.043 8.043 7.319 0.724 RESID 267 (I): HA 3.241 3.241 3.912 -0.671 RESID 267 (I): CA 65.030 65.030 63.686 1.344 RESID 267 (I): CB 38.060 38.060 38.619 -0.559 RESID 270 (L): HA 4.257 4.257 4.537 -0.280 RESID 270 (L): C 176.483 176.483 176.105 0.378 RESID 270 (L): CA 55.480 55.480 53.978 1.502 RESID 270 (L): CB 42.590 42.590 43.559 -0.969 RESID 271 (E): N 126.436 126.436 121.333 5.103 RESID 271 (E): H 7.838 7.838 7.873 -0.035 RESID 272 (P): HA 4.192 4.192 4.705 -0.513 RESID 272 (P): CA 62.950 62.950 63.245 -0.295 RESID 272 (P): CB 32.070 32.070 32.248 -0.178 RESID 273 (L): HA 4.341 4.341 4.637 -0.296 RESID 273 (L): CA 52.770 52.770 52.075 0.695 RESID 273 (L): CB 42.170 42.170 40.017 2.153 RESID 274 (P): HA 4.655 4.655 4.728 -0.073 RESID 274 (P): CA 61.260 61.260 61.490 -0.230 RESID 274 (P): CB 31.690 31.690 31.372 0.318 RESID 275 (P): HA 4.009 4.009 4.284 -0.275 RESID 275 (P): C 178.162 178.162 178.477 -0.315 RESID 275 (P): CA 65.720 65.720 65.308 0.411 RESID 275 (P): CB 32.200 32.200 31.896 0.304 RESID 276 (D): N 114.447 114.447 119.337 -4.890 RESID 276 (D): HA 4.180 4.180 4.397 -0.217 RESID 276 (D): C 178.655 178.655 177.906 0.749 RESID 276 (D): CA 56.420 56.420 57.482 -1.062 RESID 276 (D): CB 39.050 39.050 40.765 -1.715 RESID 276 (D): H 8.613 8.613 8.510 0.103 RESID 277 (L): N 121.135 121.135 120.176 0.959 RESID 277 (L): HA 4.161 4.161 4.111 0.050 RESID 277 (L): C 178.073 178.073 179.073 -1.000 RESID 277 (L): CA 56.440 56.440 57.291 -0.851 RESID 277 (L): CB 41.370 41.370 41.231 0.139 RESID 277 (L): H 7.165 7.165 7.620 -0.455 RESID 278 (R): N 120.370 120.370 119.806 0.564 RESID 278 (R): HA 3.526 3.526 3.860 -0.334 RESID 278 (R): C 177.804 177.804 178.344 -0.540 RESID 278 (R): CA 60.740 60.740 60.256 0.484 RESID 278 (R): CB 29.510 29.510 30.530 -1.020 RESID 278 (R): H 7.920 7.920 8.039 -0.119 RESID 279 (R): N 116.422 116.422 118.795 -2.373 RESID 279 (R): HA 4.004 4.004 4.308 -0.304 RESID 279 (R): C 178.935 178.935 178.607 0.328 RESID 279 (R): CA 58.570 58.570 58.847 -0.277 RESID 279 (R): CB 29.850 29.850 29.639 0.211 RESID 279 (R): H 7.866 7.866 8.038 -0.172 RESID 280 (A): N 122.185 122.185 123.368 -1.183 RESID 280 (A): HA 4.019 4.019 4.110 -0.091 RESID 280 (A): C 180.524 180.524 179.582 0.942 RESID 280 (A): CA 54.880 54.880 54.808 0.072 RESID 280 (A): CB 17.110 17.110 18.443 -1.333 RESID 280 (A): H 7.585 7.585 7.762 -0.177 RESID 281 (L): N 118.396 118.396 118.979 -0.583 RESID 281 (L): HA 3.685 3.685 3.655 0.030 RESID 281 (L): C 178.744 178.744 179.302 -0.558 RESID 281 (L): CA 57.980 57.980 57.774 0.206 RESID 281 (L): CB 40.260 40.260 41.629 -1.369 RESID 281 (L): H 7.871 7.871 7.759 0.112 RESID 282 (E): N 119.339 119.339 118.093 1.246 RESID 282 (E): HA 3.798 3.798 3.900 -0.102 RESID 282 (E): C 181.453 181.453 179.325 2.128 RESID 282 (E): CA 59.520 59.520 59.226 0.294 RESID 282 (E): CB 29.300 29.300 29.312 -0.012 RESID 282 (E): H 8.144 8.144 8.200 -0.056 RESID 283 (S): N 115.959 115.959 114.403 1.556 RESID 283 (S): HA 4.208 4.208 4.272 -0.064 RESID 283 (S): C 175.353 175.353 176.558 -1.205 RESID 283 (S): CA 61.420 61.420 60.976 0.444 RESID 283 (S): CB 62.680 62.680 62.845 -0.165 RESID 283 (S): H 8.221 8.221 7.739 0.482 RESID 284 (V): N 112.019 112.019 118.319 -6.300 RESID 284 (V): HA 4.569 4.569 3.805 0.764 RESID 284 (V): C 175.520 175.520 177.153 -1.633 RESID 284 (V): CA 60.210 60.210 64.677 -4.467 RESID 284 (V): CB 30.920 30.920 32.131 -1.211 RESID 284 (V): H 7.161 7.161 7.493 -0.332 RESID 285 (G): N 107.563 107.563 106.262 1.301 RESID 285 (G): C 173.987 173.987 174.237 -0.250 RESID 285 (G): CA 46.030 46.030 44.648 1.382 RESID 285 (G): H 7.569 7.569 7.779 -0.210 RESID 286 (I): N 122.078 122.078 122.881 -0.803 RESID 286 (I): HA 3.915 3.915 3.979 -0.064 RESID 286 (I): C 173.103 173.103 174.530 -1.427 RESID 286 (I): CA 58.740 58.740 60.960 -2.220 RESID 286 (I): CB 37.080 37.080 37.119 -0.039 RESID 286 (I): H 7.763 7.763 7.805 -0.042 RESID 287 (N): N 124.693 124.693 127.086 -2.393 RESID 287 (N): HA 4.718 4.718 4.797 -0.079 RESID 287 (N): CA 50.100 50.100 51.220 -1.120 RESID 287 (N): CB 38.440 38.440 40.142 -1.702 RESID 287 (N): H 8.158 8.158 8.284 -0.126 RESID 288 (P): HA 4.194 4.194 4.017 0.177 RESID 288 (P): C 175.039 175.039 176.636 -1.597 RESID 288 (P): CA 62.930 62.930 64.044 -1.114 RESID 288 (P): CB 31.450 31.450 31.791 -0.341 RESID 289 (F): N 120.797 120.797 118.861 1.936 RESID 289 (F): HA 4.554 4.554 4.464 0.090 RESID 289 (F): C 174.591 174.591 175.759 -1.168 RESID 289 (F): CA 57.910 57.910 57.844 0.066 RESID 289 (F): CB 39.960 39.960 38.093 1.867 RESID 289 (F): H 7.737 7.737 7.518 0.219 RESID 290 (I): N 124.604 124.604 125.661 -1.057 RESID 290 (I): HA 4.158 4.158 4.588 -0.430 RESID 290 (I): CA 58.000 58.000 57.369 0.631 RESID 290 (I): CB 38.920 38.920 40.227 -1.307 RESID 290 (I): H 7.871 7.871 8.087 -0.216 RESID 291 (P): HA 4.192 4.192 4.764 -0.572 RESID 291 (P): C 176.640 176.640 177.742 -1.102 RESID 291 (P): CA 62.960 62.960 62.466 0.494 RESID 291 (P): CB 32.270 32.270 32.726 -0.456 RESID 292 (E): N 119.552 119.552 119.455 0.097 RESID 292 (E): HA 3.975 3.975 3.971 0.004 RESID 292 (E): C 176.920 176.920 177.774 -0.854 RESID 292 (E): CA 57.640 57.640 58.951 -1.311 RESID 292 (E): CB 29.560 29.560 28.890 0.670 RESID 292 (E): H 8.505 8.505 8.839 -0.334 RESID 293 (E): N 117.664 117.664 118.625 -0.961 RESID 293 (E): HA 4.173 4.173 4.212 -0.039 RESID 293 (E): C 176.181 176.181 177.459 -1.278 RESID 293 (E): CA 56.740 56.740 58.271 -1.531 RESID 293 (E): CB 29.920 29.920 29.065 0.855 RESID 293 (E): H 8.145 8.145 8.744 -0.599 RESID 294 (L): N 121.251 121.251 119.459 1.792 RESID 294 (L): HA 4.155 4.155 4.386 -0.231 RESID 294 (L): C 176.785 176.785 176.973 -0.188 RESID 294 (L): CA 55.430 55.430 55.090 0.340 RESID 294 (L): CB 42.040 42.040 42.209 -0.169 RESID 294 (L): H 7.874 7.874 7.637 0.237 RESID 295 (S): N 115.034 115.034 112.068 2.966 RESID 295 (S): HA 4.329 4.329 4.170 0.159 RESID 295 (S): C 174.558 174.558 174.499 0.059 RESID 295 (S): CA 58.150 58.150 59.335 -1.185 RESID 295 (S): CB 63.520 63.520 61.403 2.118 RESID 295 (S): H 8.073 8.073 7.364 0.709 RESID 296 (L): N 123.661 123.661 114.502 9.159 RESID 296 (L): HA 4.302 4.302 3.564 0.738 RESID 296 (L): C 176.920 176.920 175.876 1.044 RESID 296 (L): CA 55.230 55.230 55.557 -0.327 RESID 296 (L): CB 42.490 42.490 38.886 3.604 RESID 296 (L): H 7.993 7.993 8.091 -0.098 RESID 297 (V): N 118.129 118.129 117.435 0.694 RESID 297 (V): HA 3.906 3.906 3.929 -0.023 RESID 297 (V): C 175.688 175.688 176.447 -0.759 RESID 297 (V): CA 62.810 62.810 64.780 -1.970 RESID 297 (V): CB 32.310 32.310 32.502 -0.191 RESID 297 (V): H 7.778 7.778 7.450 0.328 RESID 298 (D): N 121.455 121.455 117.740 3.715 RESID 298 (D): HA 4.574 4.574 4.610 -0.036 RESID 298 (D): C 175.017 175.017 176.064 -1.047 RESID 298 (D): CA 53.950 53.950 54.259 -0.309 RESID 298 (D): CB 40.950 40.950 41.138 -0.188 RESID 298 (D): H 8.175 8.175 7.832 0.343 RESID 299 (H): N 122.309 122.309 114.164 8.145 RESID 299 (H): HA 4.576 4.576 4.858 -0.282 RESID 299 (H): CA 56.230 56.230 52.618 3.612 RESID 299 (H): CB 32.730 32.730 30.434 2.296 RESID 299 (H): H 7.869 7.869 7.829 0.040 RESID 300 (P): HA 4.288 4.288 4.380 -0.092 RESID 300 (P): CA 65.570 65.570 64.421 1.149 RESID 300 (P): CB 32.610 32.610 32.100 0.510 RESID 301 (V): HA 3.687 3.687 3.695 -0.008 RESID 301 (V): C 177.457 177.457 177.240 0.217 RESID 301 (V): CA 66.340 66.340 64.284 2.056 RESID 301 (V): CB 31.250 31.250 30.951 0.299 RESID 302 (L): N 121.989 121.989 122.144 -0.155 RESID 302 (L): HA 4.102 4.102 3.816 0.286 RESID 302 (L): C 179.953 179.953 178.249 1.704 RESID 302 (L): CA 57.890 57.890 58.512 -0.622 RESID 302 (L): CB 40.690 40.690 41.945 -1.255 RESID 302 (L): H 7.441 7.441 7.270 0.171 RESID 303 (N): N 119.534 119.534 117.093 2.441 RESID 303 (N): HA 4.403 4.403 4.340 0.063 RESID 303 (N): C 178.028 178.028 177.558 0.470 RESID 303 (N): CA 56.270 56.270 56.122 0.148 RESID 303 (N): CB 38.260 38.260 37.831 0.429 RESID 303 (N): H 8.263 8.263 8.326 -0.063 RESID 304 (F): N 121.562 121.562 121.546 0.016 RESID 304 (F): HA 4.007 4.007 4.072 -0.065 RESID 304 (F): C 176.013 176.013 177.018 -1.005 RESID 304 (F): CA 61.860 61.860 61.461 0.399 RESID 304 (F): CB 39.280 39.280 39.062 0.218 RESID 304 (F): H 8.254 8.254 7.563 0.691 RESID 305 (S): N 113.336 113.336 114.983 -1.647 RESID 305 (S): HA 3.800 3.800 3.871 -0.071 RESID 305 (S): C 176.942 176.942 176.523 0.419 RESID 305 (S): CA 61.340 61.340 61.937 -0.597 RESID 305 (S): CB 63.100 63.100 63.008 0.092 RESID 305 (S): H 8.394 8.394 8.201 0.193 RESID 306 (A): N 122.185 122.185 123.231 -1.046 RESID 306 (A): HA 4.100 4.100 3.970 0.130 RESID 306 (A): C 180.211 180.211 179.184 1.027 RESID 306 (A): CA 55.180 55.180 55.007 0.173 RESID 306 (A): CB 17.800 17.800 18.115 -0.315 RESID 306 (A): H 7.969 7.969 7.674 0.295 RESID 307 (A): N 121.687 121.687 120.595 1.092 RESID 307 (A): HA 3.894 3.894 4.020 -0.126 RESID 307 (A): C 180.188 180.188 179.508 0.680 RESID 307 (A): CA 54.790 54.790 54.628 0.162 RESID 307 (A): CB 18.730 18.730 18.305 0.424 RESID 307 (A): H 7.654 7.654 7.682 -0.028 RESID 308 (L): N 122.140 122.140 120.390 1.750 RESID 308 (L): HA 3.726 3.726 3.837 -0.111 RESID 308 (L): C 177.737 177.737 177.793 -0.056 RESID 308 (L): CA 57.560 57.560 57.660 -0.100 RESID 308 (L): CB 41.140 41.140 41.502 -0.362 RESID 308 (L): H 8.430 8.430 7.694 0.736 RESID 309 (N): N 117.470 117.470 116.983 0.487 RESID 309 (N): HA 4.127 4.127 4.333 -0.206 RESID 309 (N): C 178.061 178.061 177.694 0.367 RESID 309 (N): CA 56.770 56.770 56.068 0.702 RESID 309 (N): CB 38.260 38.260 38.049 0.211 RESID 309 (N): H 8.169 8.169 8.208 -0.039 RESID 310 (R): N 119.250 119.250 119.751 -0.501 RESID 310 (R): HA 3.971 3.971 4.052 -0.081 RESID 310 (R): C 178.666 178.666 178.463 0.203 RESID 310 (R): CA 59.330 59.330 58.570 0.760 RESID 310 (R): CB 30.050 30.050 29.733 0.317 RESID 310 (R): H 7.760 7.760 7.968 -0.208 RESID 311 (M): N 120.530 120.530 120.797 -0.267 RESID 311 (M): HA 3.964 3.964 4.155 -0.191 RESID 311 (M): C 178.834 178.834 178.083 0.751 RESID 311 (M): CA 58.970 58.970 58.855 0.115 RESID 311 (M): CB 32.570 32.570 32.719 -0.149 RESID 311 (M): H 7.990 7.990 7.715 0.275 RESID 312 (L): N 118.405 118.405 118.365 0.040 RESID 312 (L): HA 4.030 4.030 4.033 -0.003 RESID 312 (L): C 178.699 178.699 178.921 -0.222 RESID 312 (L): CA 56.610 56.610 57.145 -0.534 RESID 312 (L): CB 41.180 41.180 41.260 -0.080 RESID 312 (L): H 7.981 7.981 7.883 0.098 RESID 313 (A): N 122.078 122.078 121.746 0.332 RESID 313 (A): HA 4.168 4.168 4.016 0.152 RESID 313 (A): C 178.912 178.912 178.786 0.126 RESID 313 (A): CA 53.950 53.950 54.975 -1.025 RESID 313 (A): CB 18.350 18.350 17.919 0.431 RESID 313 (A): H 7.765 7.765 7.919 -0.154 RESID 314 (S): N 112.775 112.775 112.971 -0.196 RESID 314 (S): HA 4.329 4.329 4.239 0.090 RESID 314 (S): C 174.770 174.770 176.264 -1.494 RESID 314 (S): CA 59.200 59.200 60.613 -1.413 RESID 314 (S): CB 63.340 63.340 63.188 0.152 RESID 314 (S): H 7.683 7.683 7.732 -0.049 RESID 315 (R): N 121.464 121.464 119.045 2.419 RESID 315 (R): HA 4.244 4.244 4.258 -0.014 RESID 315 (R): C 176.338 176.338 177.200 -0.862 RESID 315 (R): CA 56.710 56.710 57.600 -0.890 RESID 315 (R): CB 30.690 30.690 30.830 -0.140 RESID 315 (R): H 7.690 7.690 7.379 0.311 RESID 316 (Q): N 120.424 120.424 119.651 0.773 RESID 316 (Q): HA 4.321 4.321 4.405 -0.084 RESID 316 (Q): C 176.136 176.136 175.991 0.145 RESID 316 (Q): CA 55.570 55.570 54.880 0.690 RESID 316 (Q): CB 29.390 29.390 27.498 1.892 RESID 316 (Q): H 8.111 8.111 7.721 0.390 RESID 317 (T): N 115.248 115.248 117.013 -1.765 RESID 317 (T): HA 4.345 4.345 4.373 -0.028 RESID 317 (T): C 174.569 174.569 174.677 -0.108 RESID 317 (T): CA 61.590 61.590 61.866 -0.276 RESID 317 (T): CB 69.540 69.540 67.695 1.845 RESID 317 (T): H 8.150 8.150 8.326 -0.176 RESID 318 (T): N 116.359 116.359 118.550 -2.191 RESID 318 (T): HA 4.389 4.389 4.372 0.017 RESID 318 (T): CA 61.590 61.590 62.558 -0.968 RESID 318 (T): CB 69.800 69.800 69.334 0.466 RESID 318 (T): H 8.148 8.148 7.843 0.305 RESID 319 (T): HA 4.299 4.299 4.088 0.211 RESID 319 (T): C 173.483 173.483 173.966 -0.483 RESID 319 (T): CA 61.340 61.340 63.010 -1.670 RESID 319 (T): CB 69.590 69.590 68.932 0.658 N HA C CA CB H RESID 223 (D): -5.118 -0.098 -0.365 -0.627 0.010 -0.411 RESID 224 (L): -0.334 0.112 -1.391 -1.219 0.112 0.315 RESID 225 (E): 0.471 0.106 -0.732 -1.964 0.721 -0.005 RESID 226 (S): 1.450 -0.107 -0.455 -0.500 0.205 -0.043 RESID 227 (A): 0.465 0.099 -0.318 -1.562 0.072 0.220 RESID 228 (R): 1.010 -0.008 -0.971 -1.048 0.275 -0.022 RESID 229 (L): 3.689 -0.119 -0.376 -1.493 1.047 0.132 RESID 230 (A): 1.159 0.044 -0.980 -1.151 0.851 0.270 RESID 231 (S): -0.882 -0.070 -1.404 -2.377 0.539 0.005 RESID 232 (A): 0.511 0.067 -0.988 -1.295 0.794 -0.187 RESID 233 (A): 0.884 0.036 -0.859 -1.491 0.092 0.235 RESID 234 (R): 1.032 0.087 ----- -1.490 0.162 0.253 RESID 236 (N): ----- -0.284 ----- 0.964 0.070 ----- RESID 239 (A): 0.534 0.085 -0.669 -0.666 -0.076 -0.230 RESID 240 (N): 1.343 0.062 -0.668 -0.972 -0.114 -0.300 RESID 241 (Q): 2.238 -0.311 -0.203 -0.033 0.121 0.468 RESID 242 (T): 0.296 -0.215 -0.747 -0.643 0.041 0.641 RESID 243 (N): 0.363 -0.068 0.562 -0.546 -0.498 0.172 RESID 244 (E): 0.789 0.036 -0.175 -0.778 -0.125 -0.090 RESID 245 (A): -0.084 0.004 -0.378 0.421 -0.423 0.330 RESID 246 (L): -2.315 -0.013 0.323 0.085 0.014 0.012 RESID 247 (R): 3.697 -0.102 0.196 0.815 0.442 0.160 RESID 248 (R): 0.088 -0.136 -0.203 0.052 0.087 0.041 RESID 249 (L): -1.609 -0.133 0.216 -0.210 0.373 -0.206 RESID 250 (T): 0.254 -0.406 2.152 1.074 0.167 0.066 RESID 251 (Q): 4.783 -0.310 -0.121 1.467 -0.072 0.358 RESID 252 (E): -0.753 -0.031 -0.707 -0.613 -0.771 -0.223 RESID 253 (G): 0.785 ----- 0.658 0.910 ----- -0.158 RESID 254 (V): -1.576 -0.446 -0.106 0.267 -0.621 -0.466 RESID 255 (D): -0.471 -0.198 -1.214 -0.698 -3.186 -0.221 RESID 256 (M): 4.204 0.163 0.294 -3.091 -1.620 -0.199 RESID 257 (E): 0.968 0.120 -0.235 -0.509 -0.262 -0.119 RESID 258 (R): 4.286 -0.160 0.550 1.142 -0.283 -0.034 RESID 259 (L): -1.106 -0.069 0.136 0.078 -0.910 -0.078 RESID 260 (R): 2.138 -0.139 0.983 0.905 -0.756 0.312 RESID 261 (T): 0.251 -0.157 0.756 -0.585 0.308 0.493 RESID 262 (S): 1.307 -0.108 0.568 1.132 -0.006 0.698 RESID 263 (L): 2.352 -0.186 -0.276 1.291 0.138 0.870 RESID 264 (G): -0.196 ----- 0.139 0.895 ----- -0.321 RESID 265 (R): -0.609 0.043 1.052 -0.155 0.239 -0.259 RESID 266 (Y): 3.220 ----- ----- ----- -0.338 0.724 RESID 267 (I): ----- -0.671 ----- 1.344 -0.559 ----- RESID 270 (L): ----- -0.280 0.378 1.502 -0.969 ----- RESID 271 (E): 5.103 ----- ----- ----- ----- -0.035 RESID 272 (P): ----- -0.513 ----- -0.295 -0.178 ----- RESID 273 (L): ----- -0.296 ----- 0.695 2.153 ----- RESID 274 (P): ----- -0.073 ----- -0.230 0.318 ----- RESID 275 (P): ----- -0.275 -0.315 0.411 0.304 ----- RESID 276 (D): -4.890 -0.217 0.749 -1.062 -1.715 0.103 RESID 277 (L): 0.959 0.050 -1.000 -0.851 0.139 -0.455 RESID 278 (R): 0.564 -0.334 -0.540 0.484 -1.020 -0.119 RESID 279 (R): -2.373 -0.304 0.328 -0.277 0.211 -0.172 RESID 280 (A): -1.183 -0.091 0.942 0.072 -1.333 -0.177 RESID 281 (L): -0.583 0.030 -0.558 0.206 -1.369 0.112 RESID 282 (E): 1.246 -0.102 2.128 0.294 -0.012 -0.056 RESID 283 (S): 1.556 -0.064 -1.205 0.444 -0.165 0.482 RESID 284 (V): -6.300 0.764 -1.633 -4.467 -1.211 -0.332 RESID 285 (G): 1.301 ----- -0.250 1.382 ----- -0.210 RESID 286 (I): -0.803 -0.064 -1.427 -2.220 -0.039 -0.042 RESID 287 (N): -2.393 -0.079 ----- -1.120 -1.702 -0.126 RESID 288 (P): ----- 0.177 -1.597 -1.114 -0.341 ----- RESID 289 (F): 1.936 0.090 -1.168 0.066 1.867 0.219 RESID 290 (I): -1.057 -0.430 ----- 0.631 -1.307 -0.216 RESID 291 (P): ----- -0.572 -1.102 0.494 -0.456 ----- RESID 292 (E): 0.097 0.004 -0.854 -1.311 0.670 -0.334 RESID 293 (E): -0.961 -0.039 -1.278 -1.531 0.855 -0.599 RESID 294 (L): 1.792 -0.231 -0.188 0.340 -0.169 0.237 RESID 295 (S): 2.966 0.159 0.059 -1.185 2.118 0.709 RESID 296 (L): 9.159 0.738 1.044 -0.327 3.604 -0.098 RESID 297 (V): 0.694 -0.023 -0.759 -1.970 -0.191 0.328 RESID 298 (D): 3.715 -0.036 -1.047 -0.309 -0.188 0.343 RESID 299 (H): 8.145 -0.282 ----- 3.612 2.296 0.040 RESID 300 (P): ----- -0.092 ----- 1.149 0.510 ----- RESID 301 (V): ----- -0.008 0.217 2.056 0.299 ----- RESID 302 (L): -0.155 0.286 1.704 -0.622 -1.255 0.171 RESID 303 (N): 2.441 0.063 0.470 0.148 0.429 -0.063 RESID 304 (F): 0.016 -0.065 -1.005 0.399 0.218 0.691 RESID 305 (S): -1.647 -0.071 0.419 -0.597 0.092 0.193 RESID 306 (A): -1.046 0.130 1.027 0.173 -0.315 0.295 RESID 307 (A): 1.092 -0.126 0.680 0.162 0.424 -0.028 RESID 308 (L): 1.750 -0.111 -0.056 -0.100 -0.362 0.736 RESID 309 (N): 0.487 -0.206 0.367 0.702 0.211 -0.039 RESID 310 (R): -0.501 -0.081 0.203 0.760 0.317 -0.208 RESID 311 (M): -0.267 -0.191 0.751 0.115 -0.149 0.275 RESID 312 (L): 0.040 -0.003 -0.222 -0.534 -0.080 0.098 RESID 313 (A): 0.332 0.152 0.126 -1.025 0.431 -0.154 RESID 314 (S): -0.196 0.090 -1.494 -1.413 0.152 -0.049 RESID 315 (R): 2.419 -0.014 -0.862 -0.890 -0.140 0.311 RESID 316 (Q): 0.773 -0.084 0.145 0.690 1.892 0.390 RESID 317 (T): -1.765 -0.028 -0.108 -0.276 1.845 -0.176 RESID 318 (T): -2.191 0.017 ----- -0.968 0.466 0.305 RESID 319 (T): ----- 0.211 -0.483 -1.670 0.658 ----- DATA CS_STAT_INFO N RMS: 2.466 ppm Count: 80 Average Difference: -0.622 +/- 2.402 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 94 Average Difference: 0.056 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.835 ppm Count: 80 Average Difference: 0.167 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 91 Average Difference: 0.239 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 89 Average Difference: -0.050 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 80 Average Difference: -0.069 +/- 0.313 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.037 0.219 RESID 222 (L): C 176.864 176.864 176.373 0.491 RESID 222 (L): CA 55.050 55.050 54.191 0.859 RESID 222 (L): CB 42.680 42.680 41.402 1.278 RESID 223 (D): N 121.722 121.722 120.483 1.239 RESID 223 (D): HA 4.513 4.513 4.413 0.100 RESID 223 (D): C 176.282 176.282 177.934 -1.652 RESID 223 (D): CA 54.020 54.020 55.894 -1.874 RESID 223 (D): CB 40.810 40.810 40.915 -0.105 RESID 223 (D): H 8.410 8.410 8.597 -0.187 RESID 224 (L): N 122.932 122.932 120.695 2.237 RESID 224 (L): HA 4.129 4.129 3.832 0.297 RESID 224 (L): C 176.942 176.942 177.985 -1.043 RESID 224 (L): CA 56.060 56.060 57.487 -1.427 RESID 224 (L): CB 42.040 42.040 41.901 0.139 RESID 224 (L): H 8.234 8.234 8.012 0.222 RESID 225 (E): N 120.486 120.486 116.909 3.577 RESID 225 (E): HA 4.112 4.112 3.957 0.155 RESID 225 (E): C 177.905 177.905 179.303 -1.398 RESID 225 (E): CA 57.800 57.800 59.107 -1.307 RESID 225 (E): CB 29.460 29.460 28.895 0.565 RESID 225 (E): H 8.335 8.335 8.310 0.025 RESID 226 (S): N 115.684 115.684 114.492 1.192 RESID 226 (S): HA 4.163 4.163 4.386 -0.223 RESID 226 (S): C 175.778 175.778 176.035 -0.257 RESID 226 (S): CA 60.230 60.230 60.316 -0.086 RESID 226 (S): CB 62.810 62.810 63.154 -0.344 RESID 226 (S): H 8.130 8.130 7.680 0.450 RESID 227 (A): N 125.102 125.102 123.959 1.143 RESID 227 (A): HA 4.163 4.163 4.318 -0.155 RESID 227 (A): C 178.823 178.823 179.272 -0.449 RESID 227 (A): CA 53.480 53.480 54.489 -1.010 RESID 227 (A): CB 18.770 18.770 18.602 0.168 RESID 227 (A): H 8.022 8.022 8.122 -0.100 RESID 228 (R): N 119.632 119.632 118.401 1.231 RESID 228 (R): HA 4.095 4.095 4.048 0.047 RESID 228 (R): C 177.692 177.692 178.423 -0.731 RESID 228 (R): CA 57.810 57.810 59.193 -1.383 RESID 228 (R): CB 30.250 30.250 29.702 0.548 RESID 228 (R): H 7.973 7.973 8.323 -0.350 RESID 229 (L): N 121.571 121.571 117.325 4.246 RESID 229 (L): HA 4.139 4.139 4.310 -0.171 RESID 229 (L): C 178.207 178.207 178.600 -0.393 RESID 229 (L): CA 56.370 56.370 57.526 -1.157 RESID 229 (L): CB 41.910 41.910 41.035 0.875 RESID 229 (L): H 7.973 7.973 7.768 0.205 RESID 230 (A): N 123.457 123.457 121.971 1.486 RESID 230 (A): HA 4.163 4.163 4.029 0.134 RESID 230 (A): C 178.767 178.767 179.731 -0.964 RESID 230 (A): CA 53.750 53.750 54.804 -1.054 RESID 230 (A): CB 18.930 18.930 18.044 0.886 RESID 230 (A): H 8.033 8.033 7.678 0.355 RESID 231 (S): N 113.967 113.967 114.027 -0.060 RESID 231 (S): HA 4.223 4.223 4.203 0.020 RESID 231 (S): C 175.129 175.129 176.418 -1.289 RESID 231 (S): CA 59.200 59.200 60.893 -1.693 RESID 231 (S): CB 63.420 63.420 63.219 0.200 RESID 231 (S): H 7.993 7.993 8.043 -0.050 RESID 232 (A): N 124.915 124.915 122.602 2.313 RESID 232 (A): HA 4.161 4.161 4.203 -0.042 RESID 232 (A): C 177.994 177.994 178.475 -0.481 RESID 232 (A): CA 53.580 53.580 54.148 -0.568 RESID 232 (A): CB 19.000 19.000 18.417 0.583 RESID 232 (A): H 7.991 7.991 7.745 0.246 RESID 233 (A): N 121.669 121.669 120.150 1.519 RESID 233 (A): HA 4.160 4.160 4.187 -0.027 RESID 233 (A): C 178.229 178.229 178.158 0.071 RESID 233 (A): CA 52.820 52.820 53.562 -0.742 RESID 233 (A): CB 18.710 18.710 18.870 -0.160 RESID 233 (A): H 7.905 7.905 7.698 0.207 RESID 234 (R): N 119.036 119.036 115.260 3.776 RESID 234 (R): HA 4.136 4.136 3.961 0.175 RESID 234 (R): CA 56.680 56.680 58.750 -2.070 RESID 234 (R): CB 30.300 30.300 28.491 1.809 RESID 234 (R): H 7.919 7.919 7.718 0.201 RESID 236 (N): HA 4.564 4.564 4.613 -0.049 RESID 236 (N): CA 53.300 53.300 54.526 -1.226 RESID 236 (N): CB 38.760 38.760 38.432 0.328 RESID 239 (A): N 125.624 125.624 123.358 2.266 RESID 239 (A): HA 4.168 4.168 4.194 -0.026 RESID 239 (A): C 178.666 178.666 179.028 -0.362 RESID 239 (A): CA 53.790 53.790 54.033 -0.243 RESID 239 (A): CB 18.420 18.420 18.895 -0.475 RESID 239 (A): H 8.377 8.377 8.476 -0.099 RESID 240 (N): N 117.059 117.059 117.055 0.004 RESID 240 (N): HA 4.497 4.497 4.249 0.248 RESID 240 (N): C 176.920 176.920 177.279 -0.359 RESID 240 (N): CA 55.100 55.100 57.244 -2.144 RESID 240 (N): CB 38.200 38.200 38.154 0.046 RESID 240 (N): H 8.260 8.260 8.387 -0.127 RESID 241 (Q): N 120.699 120.699 119.258 1.441 RESID 241 (Q): HA 4.081 4.081 4.271 -0.190 RESID 241 (Q): C 178.565 178.565 178.275 0.290 RESID 241 (Q): CA 58.480 58.480 58.550 -0.070 RESID 241 (Q): CB 28.580 28.580 28.491 0.089 RESID 241 (Q): H 8.251 8.251 7.827 0.424 RESID 242 (T): N 117.752 117.752 117.355 0.397 RESID 242 (T): HA 3.908 3.908 4.047 -0.139 RESID 242 (T): C 175.330 175.330 176.628 -1.298 RESID 242 (T): CA 66.630 66.630 67.203 -0.573 RESID 242 (T): CB 68.500 68.500 68.524 -0.024 RESID 242 (T): H 8.216 8.216 7.472 0.744 RESID 243 (N): N 119.988 119.988 119.504 0.484 RESID 243 (N): HA 4.350 4.350 4.444 -0.094 RESID 243 (N): C 178.028 178.028 177.319 0.709 RESID 243 (N): CA 56.220 56.220 56.709 -0.489 RESID 243 (N): CB 38.000 38.000 38.504 -0.504 RESID 243 (N): H 8.288 8.288 7.837 0.451 RESID 244 (E): N 121.438 121.438 121.334 0.104 RESID 244 (E): HA 4.117 4.117 4.003 0.114 RESID 244 (E): C 178.218 178.218 178.335 -0.117 RESID 244 (E): CA 58.720 58.720 59.668 -0.948 RESID 244 (E): CB 29.250 29.250 29.643 -0.393 RESID 244 (E): H 8.210 8.210 8.381 -0.171 RESID 245 (A): N 122.967 122.967 122.494 0.473 RESID 245 (A): HA 4.047 4.047 4.045 0.002 RESID 245 (A): C 179.483 179.483 179.764 -0.281 RESID 245 (A): CA 55.630 55.630 55.239 0.391 RESID 245 (A): CB 18.150 18.150 18.553 -0.403 RESID 245 (A): H 7.991 7.991 7.637 0.354 RESID 246 (L): N 116.564 116.564 118.993 -2.429 RESID 246 (L): HA 3.920 3.920 3.903 0.017 RESID 246 (L): C 179.673 179.673 179.329 0.344 RESID 246 (L): CA 58.090 58.090 57.934 0.157 RESID 246 (L): CB 41.550 41.550 41.543 0.007 RESID 246 (L): H 8.094 8.094 8.031 0.063 RESID 247 (R): N 121.313 121.313 117.225 4.088 RESID 247 (R): HA 3.932 3.932 4.036 -0.104 RESID 247 (R): C 178.979 178.979 178.823 0.156 RESID 247 (R): CA 59.720 59.720 58.947 0.773 RESID 247 (R): CB 30.100 30.100 29.614 0.486 RESID 247 (R): H 8.065 8.065 7.903 0.162 RESID 248 (R): N 120.157 120.157 120.117 0.040 RESID 248 (R): HA 3.934 3.934 4.076 -0.142 RESID 248 (R): C 178.811 178.811 179.168 -0.357 RESID 248 (R): CA 59.470 59.470 59.254 0.216 RESID 248 (R): CB 30.100 30.100 29.959 0.141 RESID 248 (R): H 8.394 8.394 8.065 0.329 RESID 249 (L): N 117.791 117.791 119.531 -1.740 RESID 249 (L): HA 3.899 3.899 4.047 -0.148 RESID 249 (L): C 178.722 178.722 178.512 0.210 RESID 249 (L): CA 57.930 57.930 58.192 -0.262 RESID 249 (L): CB 41.670 41.670 41.169 0.501 RESID 249 (L): H 8.216 8.216 8.538 -0.322 RESID 250 (T): N 114.180 114.180 115.133 -0.953 RESID 250 (T): HA 3.995 3.995 4.349 -0.354 RESID 250 (T): C 178.990 178.990 176.874 2.116 RESID 250 (T): CA 66.700 66.700 65.822 0.878 RESID 250 (T): CB 68.670 68.670 68.551 0.119 RESID 250 (T): H 7.837 7.837 7.753 0.084 RESID 251 (Q): N 123.351 123.351 118.126 5.225 RESID 251 (Q): HA 4.000 4.000 4.273 -0.273 RESID 251 (Q): C 177.658 177.658 177.754 -0.096 RESID 251 (Q): CA 58.420 58.420 56.973 1.447 RESID 251 (Q): CB 28.430 28.430 28.463 -0.033 RESID 251 (Q): H 8.213 8.213 7.968 0.245 RESID 252 (E): N 117.329 117.329 118.551 -1.222 RESID 252 (E): HA 4.172 4.172 4.208 -0.036 RESID 252 (E): C 176.964 176.964 177.586 -0.622 RESID 252 (E): CA 56.490 56.490 57.008 -0.518 RESID 252 (E): CB 29.430 29.430 30.207 -0.777 RESID 252 (E): H 7.880 7.880 7.980 -0.100 RESID 253 (G): N 106.318 106.318 106.845 -0.527 RESID 253 (G): C 174.838 174.838 173.725 1.113 RESID 253 (G): CA 45.670 45.670 44.607 1.063 RESID 253 (G): H 7.658 7.658 7.714 -0.056 RESID 254 (V): N 121.793 121.793 121.960 -0.167 RESID 254 (V): HA 3.540 3.540 4.312 -0.772 RESID 254 (V): C 175.039 175.039 175.026 0.013 RESID 254 (V): CA 63.390 63.390 61.331 2.059 RESID 254 (V): CB 31.680 31.680 33.388 -1.708 RESID 254 (V): H 7.388 7.388 8.060 -0.672 RESID 255 (D): N 125.624 125.624 128.298 -2.674 RESID 255 (D): HA 4.480 4.480 4.761 -0.281 RESID 255 (D): C 176.248 176.248 177.241 -0.993 RESID 255 (D): CA 53.500 53.500 55.046 -1.546 RESID 255 (D): CB 40.080 40.080 42.802 -2.722 RESID 255 (D): H 8.388 8.388 8.773 -0.385 RESID 256 (M): N 127.494 127.494 122.761 4.733 RESID 256 (M): HA 4.304 4.304 4.100 0.204 RESID 256 (M): C 178.576 178.576 177.869 0.707 RESID 256 (M): CA 56.190 56.190 59.712 -3.522 RESID 256 (M): CB 30.870 30.870 32.080 -1.210 RESID 256 (M): H 8.491 8.491 8.829 -0.338 RESID 257 (E): N 120.486 120.486 119.269 1.217 RESID 257 (E): HA 4.139 4.139 4.185 -0.046 RESID 257 (E): C 178.990 178.990 178.927 0.063 RESID 257 (E): CA 58.930 58.930 59.493 -0.563 RESID 257 (E): CB 29.020 29.020 28.586 0.434 RESID 257 (E): H 8.029 8.029 8.801 -0.772 RESID 258 (R): N 122.950 122.950 118.402 4.548 RESID 258 (R): HA 4.004 4.004 4.170 -0.166 RESID 258 (R): C 179.617 179.617 178.696 0.921 RESID 258 (R): CA 58.650 58.650 57.965 0.685 RESID 258 (R): CB 29.320 29.320 29.251 0.069 RESID 258 (R): H 7.819 7.819 8.388 -0.569 RESID 259 (L): N 120.727 120.727 121.848 -1.121 RESID 259 (L): HA 3.997 3.997 4.089 -0.092 RESID 259 (L): C 178.408 178.408 178.326 0.082 RESID 259 (L): CA 58.290 58.290 58.133 0.157 RESID 259 (L): CB 40.720 40.720 41.635 -0.915 RESID 259 (L): H 8.372 8.372 8.398 -0.026 RESID 260 (R): N 120.494 120.494 118.370 2.124 RESID 260 (R): HA 3.803 3.803 3.980 -0.177 RESID 260 (R): C 179.561 179.561 178.595 0.966 RESID 260 (R): CA 60.510 60.510 59.749 0.761 RESID 260 (R): CB 29.300 29.300 30.061 -0.761 RESID 260 (R): H 8.342 8.342 8.052 0.290 RESID 261 (T): N 116.902 116.902 116.626 0.276 RESID 261 (T): HA 3.891 3.891 4.025 -0.134 RESID 261 (T): C 177.647 177.647 176.740 0.907 RESID 261 (T): CA 66.210 66.210 66.826 -0.616 RESID 261 (T): CB 68.600 68.600 68.460 0.140 RESID 261 (T): H 8.530 8.530 8.005 0.525 RESID 262 (S): N 119.054 119.054 118.420 0.634 RESID 262 (S): HA 4.095 4.095 4.148 -0.053 RESID 262 (S): C 177.188 177.188 176.373 0.815 RESID 262 (S): CA 63.230 63.230 62.339 0.891 RESID 262 (S): CB 62.900 62.900 63.043 -0.143 RESID 262 (S): H 8.645 8.645 7.862 0.783 RESID 263 (L): N 124.426 124.426 122.041 2.385 RESID 263 (L): HA 4.091 4.091 4.221 -0.130 RESID 263 (L): C 178.442 178.442 178.921 -0.479 RESID 263 (L): CA 58.180 58.180 57.349 0.831 RESID 263 (L): CB 41.650 41.650 41.579 0.071 RESID 263 (L): H 9.080 9.080 8.219 0.861 RESID 264 (G): N 106.114 106.114 105.341 0.773 RESID 264 (G): C 176.069 176.069 176.115 -0.046 RESID 264 (G): CA 47.700 47.700 46.695 1.005 RESID 264 (G): H 7.999 7.999 8.145 -0.146 RESID 265 (R): N 119.392 119.392 122.304 -2.912 RESID 265 (R): HA 4.091 4.091 4.072 0.019 RESID 265 (R): C 178.532 178.532 178.525 0.007 RESID 265 (R): CA 58.990 58.990 59.159 -0.169 RESID 265 (R): CB 30.530 30.530 30.068 0.462 RESID 265 (R): H 7.588 7.588 7.850 -0.262 RESID 266 (Y): N 122.734 122.734 119.295 3.439 RESID 266 (Y): CB 38.920 38.920 38.619 0.301 RESID 266 (Y): H 8.043 8.043 7.511 0.532 RESID 267 (I): HA 3.241 3.241 3.803 -0.562 RESID 267 (I): CA 65.030 65.030 62.951 2.079 RESID 267 (I): CB 38.060 38.060 38.578 -0.518 RESID 270 (L): HA 4.257 4.257 4.157 0.100 RESID 270 (L): C 176.483 176.483 176.974 -0.491 RESID 270 (L): CA 55.480 55.480 56.277 -0.797 RESID 270 (L): CB 42.590 42.590 42.005 0.584 RESID 271 (E): N 126.436 126.436 118.913 7.523 RESID 271 (E): H 7.838 7.838 8.027 -0.189 RESID 272 (P): HA 4.192 4.192 4.662 -0.470 RESID 272 (P): CA 62.950 62.950 62.517 0.433 RESID 272 (P): CB 32.070 32.070 32.694 -0.624 RESID 273 (L): HA 4.341 4.341 4.812 -0.471 RESID 273 (L): CA 52.770 52.770 51.823 0.947 RESID 273 (L): CB 42.170 42.170 41.564 0.606 RESID 274 (P): HA 4.655 4.655 4.614 0.041 RESID 274 (P): CA 61.260 61.260 61.680 -0.420 RESID 274 (P): CB 31.690 31.690 30.944 0.747 RESID 275 (P): HA 4.009 4.009 4.239 -0.230 RESID 275 (P): C 178.162 178.162 178.372 -0.210 RESID 275 (P): CA 65.720 65.720 65.404 0.316 RESID 275 (P): CB 32.200 32.200 31.823 0.377 RESID 276 (D): N 114.447 114.447 118.648 -4.201 RESID 276 (D): HA 4.180 4.180 4.381 -0.201 RESID 276 (D): C 178.655 178.655 178.216 0.439 RESID 276 (D): CA 56.420 56.420 57.804 -1.385 RESID 276 (D): CB 39.050 39.050 40.266 -1.216 RESID 276 (D): H 8.613 8.613 8.632 -0.019 RESID 277 (L): N 121.135 121.135 119.411 1.724 RESID 277 (L): HA 4.161 4.161 4.232 -0.071 RESID 277 (L): C 178.073 178.073 178.995 -0.922 RESID 277 (L): CA 56.440 56.440 56.529 -0.089 RESID 277 (L): CB 41.370 41.370 41.192 0.178 RESID 277 (L): H 7.165 7.165 7.698 -0.533 RESID 278 (R): N 120.370 120.370 120.895 -0.525 RESID 278 (R): HA 3.526 3.526 3.922 -0.396 RESID 278 (R): C 177.804 177.804 178.352 -0.548 RESID 278 (R): CA 60.740 60.740 60.285 0.455 RESID 278 (R): CB 29.510 29.510 30.536 -1.026 RESID 278 (R): H 7.920 7.920 7.831 0.089 RESID 279 (R): N 116.422 116.422 118.888 -2.466 RESID 279 (R): HA 4.004 4.004 4.034 -0.030 RESID 279 (R): C 178.935 178.935 178.618 0.317 RESID 279 (R): CA 58.570 58.570 58.925 -0.355 RESID 279 (R): CB 29.850 29.850 29.495 0.355 RESID 279 (R): H 7.866 7.866 8.230 -0.364 RESID 280 (A): N 122.185 122.185 122.863 -0.678 RESID 280 (A): HA 4.019 4.019 4.088 -0.069 RESID 280 (A): C 180.524 180.524 179.554 0.970 RESID 280 (A): CA 54.880 54.880 54.791 0.089 RESID 280 (A): CB 17.110 17.110 18.431 -1.321 RESID 280 (A): H 7.585 7.585 7.649 -0.064 RESID 281 (L): N 118.396 118.396 118.528 -0.132 RESID 281 (L): HA 3.685 3.685 3.656 0.029 RESID 281 (L): C 178.744 178.744 179.341 -0.597 RESID 281 (L): CA 57.980 57.980 57.797 0.183 RESID 281 (L): CB 40.260 40.260 41.685 -1.425 RESID 281 (L): H 7.871 7.871 7.782 0.089 RESID 282 (E): N 119.339 119.339 117.908 1.431 RESID 282 (E): HA 3.798 3.798 4.089 -0.291 RESID 282 (E): C 181.453 181.453 179.228 2.225 RESID 282 (E): CA 59.520 59.520 58.836 0.684 RESID 282 (E): CB 29.300 29.300 29.266 0.034 RESID 282 (E): H 8.144 8.144 8.083 0.061 RESID 283 (S): N 115.959 115.959 115.075 0.884 RESID 283 (S): HA 4.208 4.208 4.221 -0.013 RESID 283 (S): C 175.353 175.353 176.561 -1.208 RESID 283 (S): CA 61.420 61.420 61.114 0.306 RESID 283 (S): CB 62.680 62.680 63.107 -0.427 RESID 283 (S): H 8.221 8.221 7.830 0.391 RESID 284 (V): N 112.019 112.019 118.665 -6.646 RESID 284 (V): HA 4.569 4.569 3.801 0.768 RESID 284 (V): C 175.520 175.520 176.987 -1.467 RESID 284 (V): CA 60.210 60.210 64.753 -4.543 RESID 284 (V): CB 30.920 30.920 32.203 -1.283 RESID 284 (V): H 7.161 7.161 7.458 -0.297 RESID 285 (G): N 107.563 107.563 105.893 1.670 RESID 285 (G): C 173.987 173.987 174.239 -0.252 RESID 285 (G): CA 46.030 46.030 44.617 1.413 RESID 285 (G): H 7.569 7.569 7.843 -0.274 RESID 286 (I): N 122.078 122.078 123.228 -1.150 RESID 286 (I): HA 3.915 3.915 3.961 -0.046 RESID 286 (I): C 173.103 173.103 174.926 -1.823 RESID 286 (I): CA 58.740 58.740 61.462 -2.722 RESID 286 (I): CB 37.080 37.080 37.707 -0.627 RESID 286 (I): H 7.763 7.763 7.830 -0.067 RESID 287 (N): N 124.693 124.693 127.600 -2.907 RESID 287 (N): HA 4.718 4.718 4.852 -0.134 RESID 287 (N): CA 50.100 50.100 51.056 -0.956 RESID 287 (N): CB 38.440 38.440 40.035 -1.595 RESID 287 (N): H 8.158 8.158 8.544 -0.386 RESID 288 (P): HA 4.194 4.194 4.185 0.009 RESID 288 (P): C 175.039 175.039 176.623 -1.584 RESID 288 (P): CA 62.930 62.930 63.965 -1.034 RESID 288 (P): CB 31.450 31.450 32.031 -0.581 RESID 289 (F): N 120.797 120.797 118.268 2.529 RESID 289 (F): HA 4.554 4.554 4.270 0.284 RESID 289 (F): C 174.591 174.591 175.258 -0.667 RESID 289 (F): CA 57.910 57.910 57.714 0.196 RESID 289 (F): CB 39.960 39.960 38.631 1.329 RESID 289 (F): H 7.737 7.737 7.660 0.077 RESID 290 (I): N 124.604 124.604 125.700 -1.096 RESID 290 (I): HA 4.158 4.158 4.581 -0.423 RESID 290 (I): CA 58.000 58.000 57.623 0.377 RESID 290 (I): CB 38.920 38.920 39.445 -0.525 RESID 290 (I): H 7.871 7.871 8.139 -0.268 RESID 291 (P): HA 4.192 4.192 4.663 -0.471 RESID 291 (P): C 176.640 176.640 177.715 -1.075 RESID 291 (P): CA 62.960 62.960 62.621 0.339 RESID 291 (P): CB 32.270 32.270 32.601 -0.331 RESID 292 (E): N 119.552 119.552 118.325 1.227 RESID 292 (E): HA 3.975 3.975 3.990 -0.015 RESID 292 (E): C 176.920 176.920 177.712 -0.792 RESID 292 (E): CA 57.640 57.640 58.597 -0.957 RESID 292 (E): CB 29.560 29.560 28.891 0.669 RESID 292 (E): H 8.505 8.505 8.791 -0.286 RESID 293 (E): N 117.664 117.664 118.692 -1.028 RESID 293 (E): HA 4.173 4.173 4.187 -0.014 RESID 293 (E): C 176.181 176.181 177.529 -1.348 RESID 293 (E): CA 56.740 56.740 58.410 -1.670 RESID 293 (E): CB 29.920 29.920 29.135 0.785 RESID 293 (E): H 8.145 8.145 8.668 -0.523 RESID 294 (L): N 121.251 121.251 119.047 2.204 RESID 294 (L): HA 4.155 4.155 4.448 -0.293 RESID 294 (L): C 176.785 176.785 176.479 0.306 RESID 294 (L): CA 55.430 55.430 54.521 0.909 RESID 294 (L): CB 42.040 42.040 42.615 -0.575 RESID 294 (L): H 7.874 7.874 7.529 0.345 RESID 295 (S): N 115.034 115.034 112.244 2.790 RESID 295 (S): HA 4.329 4.329 4.137 0.192 RESID 295 (S): C 174.558 174.558 174.535 0.023 RESID 295 (S): CA 58.150 58.150 59.608 -1.458 RESID 295 (S): CB 63.520 63.520 61.580 1.940 RESID 295 (S): H 8.073 8.073 8.073 -0.000 RESID 296 (L): N 123.661 123.661 113.844 9.817 RESID 296 (L): HA 4.302 4.302 3.529 0.773 RESID 296 (L): C 176.920 176.920 175.841 1.079 RESID 296 (L): CA 55.230 55.230 55.837 -0.606 RESID 296 (L): CB 42.490 42.490 39.274 3.216 RESID 296 (L): H 7.993 7.993 8.187 -0.194 RESID 297 (V): N 118.129 118.129 117.955 0.174 RESID 297 (V): HA 3.906 3.906 3.926 -0.020 RESID 297 (V): C 175.688 175.688 176.617 -0.929 RESID 297 (V): CA 62.810 62.810 65.365 -2.554 RESID 297 (V): CB 32.310 32.310 32.633 -0.323 RESID 297 (V): H 7.778 7.778 7.589 0.189 RESID 298 (D): N 121.455 121.455 118.181 3.274 RESID 298 (D): HA 4.574 4.574 4.617 -0.043 RESID 298 (D): C 175.017 175.017 175.752 -0.735 RESID 298 (D): CA 53.950 53.950 54.475 -0.525 RESID 298 (D): CB 40.950 40.950 41.219 -0.269 RESID 298 (D): H 8.175 8.175 7.634 0.541 RESID 299 (H): N 122.309 122.309 114.729 7.580 RESID 299 (H): HA 4.576 4.576 4.729 -0.153 RESID 299 (H): CA 56.230 56.230 53.203 3.027 RESID 299 (H): CB 32.730 32.730 29.767 2.963 RESID 299 (H): H 7.869 7.869 7.902 -0.033 RESID 300 (P): HA 4.288 4.288 4.295 -0.007 RESID 300 (P): CA 65.570 65.570 65.094 0.476 RESID 300 (P): CB 32.610 32.610 31.824 0.786 RESID 301 (V): HA 3.687 3.687 3.750 -0.063 RESID 301 (V): C 177.457 177.457 177.433 0.024 RESID 301 (V): CA 66.340 66.340 64.766 1.574 RESID 301 (V): CB 31.250 31.250 30.916 0.334 RESID 302 (L): N 121.989 121.989 121.935 0.054 RESID 302 (L): HA 4.102 4.102 3.855 0.247 RESID 302 (L): C 179.953 179.953 178.020 1.933 RESID 302 (L): CA 57.890 57.890 58.430 -0.540 RESID 302 (L): CB 40.690 40.690 41.670 -0.980 RESID 302 (L): H 7.441 7.441 7.389 0.052 RESID 303 (N): N 119.534 119.534 117.589 1.945 RESID 303 (N): HA 4.403 4.403 4.368 0.035 RESID 303 (N): C 178.028 178.028 177.722 0.306 RESID 303 (N): CA 56.270 56.270 56.014 0.256 RESID 303 (N): CB 38.260 38.260 37.786 0.474 RESID 303 (N): H 8.263 8.263 7.828 0.435 RESID 304 (F): N 121.562 121.562 120.914 0.648 RESID 304 (F): HA 4.007 4.007 4.072 -0.065 RESID 304 (F): C 176.013 176.013 177.150 -1.137 RESID 304 (F): CA 61.860 61.860 61.479 0.381 RESID 304 (F): CB 39.280 39.280 38.979 0.301 RESID 304 (F): H 8.254 8.254 7.650 0.604 RESID 305 (S): N 113.336 113.336 115.073 -1.737 RESID 305 (S): HA 3.800 3.800 3.922 -0.122 RESID 305 (S): C 176.942 176.942 176.690 0.252 RESID 305 (S): CA 61.340 61.340 61.338 0.002 RESID 305 (S): CB 63.100 63.100 62.709 0.391 RESID 305 (S): H 8.394 8.394 8.198 0.196 RESID 306 (A): N 122.185 122.185 123.095 -0.910 RESID 306 (A): HA 4.100 4.100 4.035 0.065 RESID 306 (A): C 180.211 180.211 179.225 0.986 RESID 306 (A): CA 55.180 55.180 55.066 0.114 RESID 306 (A): CB 17.800 17.800 18.078 -0.278 RESID 306 (A): H 7.969 7.969 7.993 -0.024 RESID 307 (A): N 121.687 121.687 120.836 0.851 RESID 307 (A): HA 3.894 3.894 4.038 -0.144 RESID 307 (A): C 180.188 180.188 179.461 0.727 RESID 307 (A): CA 54.790 54.790 54.634 0.156 RESID 307 (A): CB 18.730 18.730 18.299 0.431 RESID 307 (A): H 7.654 7.654 7.646 0.008 RESID 308 (L): N 122.140 122.140 120.321 1.819 RESID 308 (L): HA 3.726 3.726 3.851 -0.125 RESID 308 (L): C 177.737 177.737 177.732 0.005 RESID 308 (L): CA 57.560 57.560 57.655 -0.095 RESID 308 (L): CB 41.140 41.140 41.512 -0.372 RESID 308 (L): H 8.430 8.430 7.649 0.781 RESID 309 (N): N 117.470 117.470 117.063 0.407 RESID 309 (N): HA 4.127 4.127 4.336 -0.209 RESID 309 (N): C 178.061 178.061 177.698 0.363 RESID 309 (N): CA 56.770 56.770 56.034 0.736 RESID 309 (N): CB 38.260 38.260 37.924 0.336 RESID 309 (N): H 8.169 8.169 8.286 -0.117 RESID 310 (R): N 119.250 119.250 119.759 -0.509 RESID 310 (R): HA 3.971 3.971 4.044 -0.073 RESID 310 (R): C 178.666 178.666 178.456 0.210 RESID 310 (R): CA 59.330 59.330 58.532 0.798 RESID 310 (R): CB 30.050 30.050 29.720 0.330 RESID 310 (R): H 7.760 7.760 7.897 -0.137 RESID 311 (M): N 120.530 120.530 120.716 -0.186 RESID 311 (M): HA 3.964 3.964 4.115 -0.151 RESID 311 (M): C 178.834 178.834 178.171 0.663 RESID 311 (M): CA 58.970 58.970 58.971 -0.001 RESID 311 (M): CB 32.570 32.570 32.694 -0.124 RESID 311 (M): H 7.990 7.990 7.703 0.287 RESID 312 (L): N 118.405 118.405 117.859 0.546 RESID 312 (L): HA 4.030 4.030 4.092 -0.062 RESID 312 (L): C 178.699 178.699 178.919 -0.220 RESID 312 (L): CA 56.610 56.610 57.058 -0.448 RESID 312 (L): CB 41.180 41.180 41.334 -0.154 RESID 312 (L): H 7.981 7.981 7.888 0.093 RESID 313 (A): N 122.078 122.078 121.848 0.230 RESID 313 (A): HA 4.168 4.168 4.447 -0.279 RESID 313 (A): C 178.912 178.912 178.882 0.030 RESID 313 (A): CA 53.950 53.950 54.074 -0.124 RESID 313 (A): CB 18.350 18.350 18.515 -0.165 RESID 313 (A): H 7.765 7.765 8.034 -0.269 RESID 314 (S): N 112.775 112.775 113.456 -0.681 RESID 314 (S): HA 4.329 4.329 4.288 0.041 RESID 314 (S): C 174.770 174.770 176.214 -1.444 RESID 314 (S): CA 59.200 59.200 60.394 -1.194 RESID 314 (S): CB 63.340 63.340 63.244 0.096 RESID 314 (S): H 7.683 7.683 7.769 -0.086 RESID 315 (R): N 121.464 121.464 119.217 2.247 RESID 315 (R): HA 4.244 4.244 4.214 0.030 RESID 315 (R): C 176.338 176.338 176.989 -0.651 RESID 315 (R): CA 56.710 56.710 57.985 -1.275 RESID 315 (R): CB 30.690 30.690 30.981 -0.291 RESID 315 (R): H 7.690 7.690 7.691 -0.001 RESID 316 (Q): N 120.424 120.424 118.195 2.229 RESID 316 (Q): HA 4.321 4.321 4.627 -0.306 RESID 316 (Q): C 176.136 176.136 174.623 1.513 RESID 316 (Q): CA 55.570 55.570 53.871 1.699 RESID 316 (Q): CB 29.390 29.390 30.927 -1.537 RESID 316 (Q): H 8.111 8.111 7.852 0.259 RESID 317 (T): N 115.248 115.248 118.022 -2.774 RESID 317 (T): HA 4.345 4.345 4.334 0.011 RESID 317 (T): C 174.569 174.569 175.535 -0.966 RESID 317 (T): CA 61.590 61.590 62.174 -0.584 RESID 317 (T): CB 69.540 69.540 68.904 0.636 RESID 317 (T): H 8.150 8.150 8.655 -0.505 RESID 318 (T): N 116.359 116.359 121.440 -5.081 RESID 318 (T): HA 4.389 4.389 4.308 0.081 RESID 318 (T): CA 61.590 61.590 62.207 -0.617 RESID 318 (T): CB 69.800 69.800 67.245 2.555 RESID 318 (T): H 8.148 8.148 8.600 -0.452 RESID 319 (T): HA 4.299 4.299 4.026 0.273 RESID 319 (T): C 173.483 173.483 173.345 0.138 RESID 319 (T): CA 61.340 61.340 63.411 -2.071 RESID 319 (T): CB 69.590 69.590 69.040 0.550 N HA C CA CB H RESID 223 (D): 1.239 0.100 -1.652 -1.874 -0.105 -0.187 RESID 224 (L): 2.237 0.297 -1.043 -1.427 0.139 0.222 RESID 225 (E): 3.577 0.155 -1.398 -1.307 0.565 0.025 RESID 226 (S): 1.192 -0.223 -0.257 -0.086 -0.344 0.450 RESID 227 (A): 1.143 -0.155 -0.449 -1.010 0.168 -0.100 RESID 228 (R): 1.231 0.047 -0.731 -1.383 0.548 -0.350 RESID 229 (L): 4.246 -0.171 -0.393 -1.157 0.875 0.205 RESID 230 (A): 1.486 0.134 -0.964 -1.054 0.886 0.355 RESID 231 (S): -0.060 0.020 -1.289 -1.693 0.200 -0.050 RESID 232 (A): 2.313 -0.042 -0.481 -0.568 0.583 0.246 RESID 233 (A): 1.519 -0.027 0.071 -0.742 -0.160 0.207 RESID 234 (R): 3.776 0.175 ----- -2.070 1.809 0.201 RESID 236 (N): ----- -0.049 ----- -1.226 0.328 ----- RESID 239 (A): 2.266 -0.026 -0.362 -0.243 -0.475 -0.099 RESID 240 (N): 0.004 0.248 -0.359 -2.144 0.046 -0.127 RESID 241 (Q): 1.441 -0.190 0.290 -0.070 0.089 0.424 RESID 242 (T): 0.397 -0.139 -1.298 -0.573 -0.024 0.744 RESID 243 (N): 0.484 -0.094 0.709 -0.489 -0.504 0.451 RESID 244 (E): 0.104 0.114 -0.117 -0.948 -0.393 -0.171 RESID 245 (A): 0.473 0.002 -0.281 0.391 -0.403 0.354 RESID 246 (L): -2.429 0.017 0.344 0.157 0.007 0.063 RESID 247 (R): 4.088 -0.104 0.156 0.773 0.486 0.162 RESID 248 (R): 0.040 -0.142 -0.357 0.216 0.141 0.329 RESID 249 (L): -1.740 -0.148 0.210 -0.262 0.501 -0.322 RESID 250 (T): -0.953 -0.354 2.116 0.878 0.119 0.084 RESID 251 (Q): 5.225 -0.273 -0.096 1.447 -0.033 0.245 RESID 252 (E): -1.222 -0.036 -0.622 -0.518 -0.777 -0.100 RESID 253 (G): -0.527 ----- 1.113 1.063 ----- -0.056 RESID 254 (V): -0.167 -0.772 0.013 2.059 -1.708 -0.672 RESID 255 (D): -2.674 -0.281 -0.993 -1.546 -2.722 -0.385 RESID 256 (M): 4.733 0.204 0.707 -3.522 -1.210 -0.338 RESID 257 (E): 1.217 -0.046 0.063 -0.563 0.434 -0.772 RESID 258 (R): 4.548 -0.166 0.921 0.685 0.069 -0.569 RESID 259 (L): -1.121 -0.092 0.082 0.157 -0.915 -0.026 RESID 260 (R): 2.124 -0.177 0.966 0.761 -0.761 0.290 RESID 261 (T): 0.276 -0.134 0.907 -0.616 0.140 0.525 RESID 262 (S): 0.634 -0.053 0.815 0.891 -0.143 0.783 RESID 263 (L): 2.385 -0.130 -0.479 0.831 0.071 0.861 RESID 264 (G): 0.773 ----- -0.046 1.005 ----- -0.146 RESID 265 (R): -2.912 0.019 0.007 -0.169 0.462 -0.262 RESID 266 (Y): 3.439 ----- ----- ----- 0.301 0.532 RESID 267 (I): ----- -0.562 ----- 2.079 -0.518 ----- RESID 270 (L): ----- 0.100 -0.491 -0.797 0.584 ----- RESID 271 (E): 7.523 ----- ----- ----- ----- -0.189 RESID 272 (P): ----- -0.470 ----- 0.433 -0.624 ----- RESID 273 (L): ----- -0.471 ----- 0.947 0.606 ----- RESID 274 (P): ----- 0.041 ----- -0.420 0.747 ----- RESID 275 (P): ----- -0.230 -0.210 0.316 0.377 ----- RESID 276 (D): -4.201 -0.201 0.439 -1.385 -1.216 -0.019 RESID 277 (L): 1.724 -0.071 -0.922 -0.089 0.178 -0.533 RESID 278 (R): -0.525 -0.396 -0.548 0.455 -1.026 0.089 RESID 279 (R): -2.466 -0.030 0.317 -0.355 0.355 -0.364 RESID 280 (A): -0.678 -0.069 0.970 0.089 -1.321 -0.064 RESID 281 (L): -0.132 0.029 -0.597 0.183 -1.425 0.089 RESID 282 (E): 1.431 -0.291 2.225 0.684 0.034 0.061 RESID 283 (S): 0.884 -0.013 -1.208 0.306 -0.427 0.391 RESID 284 (V): -6.646 0.768 -1.467 -4.543 -1.283 -0.297 RESID 285 (G): 1.670 ----- -0.252 1.413 ----- -0.274 RESID 286 (I): -1.150 -0.046 -1.823 -2.722 -0.627 -0.067 RESID 287 (N): -2.907 -0.134 ----- -0.956 -1.595 -0.386 RESID 288 (P): ----- 0.009 -1.584 -1.034 -0.581 ----- RESID 289 (F): 2.529 0.284 -0.667 0.196 1.329 0.077 RESID 290 (I): -1.096 -0.423 ----- 0.377 -0.525 -0.268 RESID 291 (P): ----- -0.471 -1.075 0.339 -0.331 ----- RESID 292 (E): 1.227 -0.015 -0.792 -0.957 0.669 -0.286 RESID 293 (E): -1.028 -0.014 -1.348 -1.670 0.785 -0.523 RESID 294 (L): 2.204 -0.293 0.306 0.909 -0.575 0.345 RESID 295 (S): 2.790 0.192 0.023 -1.458 1.940 -0.000 RESID 296 (L): 9.817 0.773 1.079 -0.606 3.216 -0.194 RESID 297 (V): 0.174 -0.020 -0.929 -2.554 -0.323 0.189 RESID 298 (D): 3.274 -0.043 -0.735 -0.525 -0.269 0.541 RESID 299 (H): 7.580 -0.153 ----- 3.027 2.963 -0.033 RESID 300 (P): ----- -0.007 ----- 0.476 0.786 ----- RESID 301 (V): ----- -0.063 0.024 1.574 0.334 ----- RESID 302 (L): 0.054 0.247 1.933 -0.540 -0.980 0.052 RESID 303 (N): 1.945 0.035 0.306 0.256 0.474 0.435 RESID 304 (F): 0.648 -0.065 -1.137 0.381 0.301 0.604 RESID 305 (S): -1.737 -0.122 0.252 0.002 0.391 0.196 RESID 306 (A): -0.910 0.065 0.986 0.114 -0.278 -0.024 RESID 307 (A): 0.851 -0.144 0.727 0.156 0.431 0.008 RESID 308 (L): 1.819 -0.125 0.005 -0.095 -0.372 0.781 RESID 309 (N): 0.407 -0.209 0.363 0.736 0.336 -0.117 RESID 310 (R): -0.509 -0.073 0.210 0.798 0.330 -0.137 RESID 311 (M): -0.186 -0.151 0.663 -0.001 -0.124 0.287 RESID 312 (L): 0.546 -0.062 -0.220 -0.448 -0.154 0.093 RESID 313 (A): 0.230 -0.279 0.030 -0.124 -0.165 -0.269 RESID 314 (S): -0.681 0.041 -1.444 -1.194 0.096 -0.086 RESID 315 (R): 2.247 0.030 -0.651 -1.275 -0.291 -0.001 RESID 316 (Q): 2.229 -0.306 1.513 1.699 -1.537 0.259 RESID 317 (T): -2.774 0.011 -0.966 -0.584 0.636 -0.505 RESID 318 (T): -5.081 0.081 ----- -0.617 2.555 -0.452 RESID 319 (T): ----- 0.273 0.138 -2.071 0.550 ----- DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 80 Average Difference: -0.824 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 94 Average Difference: 0.049 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 80 Average Difference: 0.128 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 91 Average Difference: 0.266 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 89 Average Difference: -0.045 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 80 Average Difference: -0.030 +/- 0.349 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.030 0.226 RESID 222 (L): C 176.864 176.864 175.526 1.338 RESID 222 (L): CA 55.050 55.050 55.169 -0.119 RESID 222 (L): CB 42.680 42.680 41.582 1.098 RESID 223 (D): N 121.722 121.722 119.739 1.983 RESID 223 (D): HA 4.513 4.513 4.650 -0.137 RESID 223 (D): C 176.282 176.282 176.803 -0.521 RESID 223 (D): CA 54.020 54.020 54.470 -0.450 RESID 223 (D): CB 40.810 40.810 39.712 1.098 RESID 223 (D): H 8.410 8.410 8.385 0.025 RESID 224 (L): N 122.932 122.932 123.608 -0.676 RESID 224 (L): HA 4.129 4.129 4.006 0.123 RESID 224 (L): C 176.942 176.942 178.186 -1.244 RESID 224 (L): CA 56.060 56.060 57.792 -1.732 RESID 224 (L): CB 42.040 42.040 41.880 0.160 RESID 224 (L): H 8.234 8.234 7.740 0.494 RESID 225 (E): N 120.486 120.486 118.892 1.594 RESID 225 (E): HA 4.112 4.112 4.030 0.082 RESID 225 (E): C 177.905 177.905 178.992 -1.087 RESID 225 (E): CA 57.800 57.800 59.513 -1.713 RESID 225 (E): CB 29.460 29.460 28.326 1.134 RESID 225 (E): H 8.335 8.335 8.697 -0.362 RESID 226 (S): N 115.684 115.684 114.791 0.893 RESID 226 (S): HA 4.163 4.163 4.223 -0.060 RESID 226 (S): C 175.778 175.778 176.529 -0.751 RESID 226 (S): CA 60.230 60.230 61.317 -1.087 RESID 226 (S): CB 62.810 62.810 62.577 0.234 RESID 226 (S): H 8.130 8.130 8.573 -0.443 RESID 227 (A): N 125.102 125.102 123.282 1.820 RESID 227 (A): HA 4.163 4.163 4.235 -0.072 RESID 227 (A): C 178.823 178.823 179.185 -0.362 RESID 227 (A): CA 53.480 53.480 54.732 -1.252 RESID 227 (A): CB 18.770 18.770 18.599 0.171 RESID 227 (A): H 8.022 8.022 7.747 0.275 RESID 228 (R): N 119.632 119.632 118.439 1.193 RESID 228 (R): HA 4.095 4.095 4.182 -0.087 RESID 228 (R): C 177.692 177.692 178.677 -0.985 RESID 228 (R): CA 57.810 57.810 58.610 -0.800 RESID 228 (R): CB 30.250 30.250 30.225 0.025 RESID 228 (R): H 7.973 7.973 7.977 -0.004 RESID 229 (L): N 121.571 121.571 117.655 3.916 RESID 229 (L): HA 4.139 4.139 4.284 -0.145 RESID 229 (L): C 178.207 178.207 177.757 0.450 RESID 229 (L): CA 56.370 56.370 57.649 -1.279 RESID 229 (L): CB 41.910 41.910 41.017 0.893 RESID 229 (L): H 7.973 7.973 7.971 0.002 RESID 230 (A): N 123.457 123.457 120.558 2.899 RESID 230 (A): HA 4.163 4.163 4.191 -0.028 RESID 230 (A): C 178.767 178.767 179.961 -1.194 RESID 230 (A): CA 53.750 53.750 54.426 -0.676 RESID 230 (A): CB 18.930 18.930 18.440 0.490 RESID 230 (A): H 8.033 8.033 7.726 0.307 RESID 231 (S): N 113.967 113.967 114.937 -0.970 RESID 231 (S): HA 4.223 4.223 4.282 -0.059 RESID 231 (S): C 175.129 175.129 175.674 -0.545 RESID 231 (S): CA 59.200 59.200 59.910 -0.710 RESID 231 (S): CB 63.420 63.420 63.140 0.280 RESID 231 (S): H 7.993 7.993 7.984 0.009 RESID 232 (A): N 124.915 124.915 121.899 3.016 RESID 232 (A): HA 4.161 4.161 4.381 -0.220 RESID 232 (A): C 177.994 177.994 177.981 0.013 RESID 232 (A): CA 53.580 53.580 53.062 0.518 RESID 232 (A): CB 19.000 19.000 18.836 0.164 RESID 232 (A): H 7.991 7.991 7.417 0.574 RESID 233 (A): N 121.669 121.669 121.782 -0.113 RESID 233 (A): HA 4.160 4.160 4.471 -0.311 RESID 233 (A): C 178.229 178.229 176.394 1.835 RESID 233 (A): CA 52.820 52.820 51.038 1.782 RESID 233 (A): CB 18.710 18.710 18.158 0.552 RESID 233 (A): H 7.905 7.905 7.244 0.661 RESID 234 (R): N 119.036 119.036 121.289 -2.253 RESID 234 (R): HA 4.136 4.136 4.359 -0.223 RESID 234 (R): CA 56.680 56.680 56.204 0.476 RESID 234 (R): CB 30.300 30.300 28.699 1.601 RESID 234 (R): H 7.919 7.919 7.616 0.303 RESID 236 (N): HA 4.564 4.564 4.429 0.135 RESID 236 (N): CA 53.300 53.300 54.436 -1.136 RESID 236 (N): CB 38.760 38.760 37.140 1.620 RESID 239 (A): N 125.624 125.624 125.702 -0.078 RESID 239 (A): HA 4.168 4.168 4.172 -0.004 RESID 239 (A): C 178.666 178.666 178.557 0.109 RESID 239 (A): CA 53.790 53.790 54.264 -0.474 RESID 239 (A): CB 18.420 18.420 19.042 -0.622 RESID 239 (A): H 8.377 8.377 8.671 -0.294 RESID 240 (N): N 117.059 117.059 116.723 0.336 RESID 240 (N): HA 4.497 4.497 4.342 0.155 RESID 240 (N): C 176.920 176.920 177.593 -0.673 RESID 240 (N): CA 55.100 55.100 56.807 -1.707 RESID 240 (N): CB 38.200 38.200 38.309 -0.109 RESID 240 (N): H 8.260 8.260 7.860 0.400 RESID 241 (Q): N 120.699 120.699 119.194 1.505 RESID 241 (Q): HA 4.081 4.081 4.274 -0.193 RESID 241 (Q): C 178.565 178.565 177.987 0.578 RESID 241 (Q): CA 58.480 58.480 58.852 -0.372 RESID 241 (Q): CB 28.580 28.580 28.454 0.126 RESID 241 (Q): H 8.251 8.251 7.585 0.666 RESID 242 (T): N 117.752 117.752 117.344 0.408 RESID 242 (T): HA 3.908 3.908 4.066 -0.158 RESID 242 (T): C 175.330 175.330 176.582 -1.252 RESID 242 (T): CA 66.630 66.630 67.673 -1.043 RESID 242 (T): CB 68.500 68.500 68.379 0.121 RESID 242 (T): H 8.216 8.216 7.610 0.606 RESID 243 (N): N 119.988 119.988 119.254 0.734 RESID 243 (N): HA 4.350 4.350 4.461 -0.111 RESID 243 (N): C 178.028 178.028 177.197 0.831 RESID 243 (N): CA 56.220 56.220 56.594 -0.374 RESID 243 (N): CB 38.000 38.000 38.437 -0.437 RESID 243 (N): H 8.288 8.288 8.154 0.134 RESID 244 (E): N 121.438 121.438 121.736 -0.298 RESID 244 (E): HA 4.117 4.117 4.023 0.094 RESID 244 (E): C 178.218 178.218 178.256 -0.038 RESID 244 (E): CA 58.720 58.720 59.646 -0.926 RESID 244 (E): CB 29.250 29.250 29.591 -0.341 RESID 244 (E): H 8.210 8.210 8.216 -0.006 RESID 245 (A): N 122.967 122.967 122.645 0.322 RESID 245 (A): HA 4.047 4.047 4.033 0.014 RESID 245 (A): C 179.483 179.483 179.827 -0.344 RESID 245 (A): CA 55.630 55.630 55.320 0.310 RESID 245 (A): CB 18.150 18.150 18.546 -0.396 RESID 245 (A): H 7.991 7.991 7.855 0.136 RESID 246 (L): N 116.564 116.564 118.786 -2.222 RESID 246 (L): HA 3.920 3.920 3.923 -0.003 RESID 246 (L): C 179.673 179.673 179.258 0.415 RESID 246 (L): CA 58.090 58.090 57.883 0.207 RESID 246 (L): CB 41.550 41.550 41.574 -0.024 RESID 246 (L): H 8.094 8.094 7.981 0.113 RESID 247 (R): N 121.313 121.313 117.260 4.053 RESID 247 (R): HA 3.932 3.932 4.003 -0.071 RESID 247 (R): C 178.979 178.979 178.752 0.227 RESID 247 (R): CA 59.720 59.720 59.059 0.661 RESID 247 (R): CB 30.100 30.100 29.651 0.449 RESID 247 (R): H 8.065 8.065 7.935 0.130 RESID 248 (R): N 120.157 120.157 120.158 -0.001 RESID 248 (R): HA 3.934 3.934 4.027 -0.093 RESID 248 (R): C 178.811 178.811 179.074 -0.263 RESID 248 (R): CA 59.470 59.470 59.391 0.080 RESID 248 (R): CB 30.100 30.100 29.992 0.108 RESID 248 (R): H 8.394 8.394 8.187 0.207 RESID 249 (L): N 117.791 117.791 119.059 -1.268 RESID 249 (L): HA 3.899 3.899 4.193 -0.294 RESID 249 (L): C 178.722 178.722 178.931 -0.209 RESID 249 (L): CA 57.930 57.930 57.918 0.012 RESID 249 (L): CB 41.670 41.670 41.466 0.204 RESID 249 (L): H 8.216 8.216 8.154 0.062 RESID 250 (T): N 114.180 114.180 113.917 0.263 RESID 250 (T): HA 3.995 3.995 4.262 -0.267 RESID 250 (T): C 178.990 178.990 176.494 2.496 RESID 250 (T): CA 66.700 66.700 65.834 0.866 RESID 250 (T): CB 68.670 68.670 68.625 0.045 RESID 250 (T): H 7.837 7.837 7.848 -0.011 RESID 251 (Q): N 123.351 123.351 117.833 5.518 RESID 251 (Q): HA 4.000 4.000 4.251 -0.251 RESID 251 (Q): C 177.658 177.658 177.783 -0.125 RESID 251 (Q): CA 58.420 58.420 57.104 1.316 RESID 251 (Q): CB 28.430 28.430 28.630 -0.200 RESID 251 (Q): H 8.213 8.213 7.807 0.406 RESID 252 (E): N 117.329 117.329 117.264 0.065 RESID 252 (E): HA 4.172 4.172 4.214 -0.042 RESID 252 (E): C 176.964 176.964 177.514 -0.550 RESID 252 (E): CA 56.490 56.490 56.881 -0.391 RESID 252 (E): CB 29.430 29.430 30.107 -0.677 RESID 252 (E): H 7.880 7.880 8.012 -0.132 RESID 253 (G): N 106.318 106.318 107.174 -0.856 RESID 253 (G): C 174.838 174.838 174.173 0.665 RESID 253 (G): CA 45.670 45.670 44.740 0.930 RESID 253 (G): H 7.658 7.658 7.679 -0.021 RESID 254 (V): N 121.793 121.793 124.331 -2.538 RESID 254 (V): HA 3.540 3.540 3.968 -0.428 RESID 254 (V): C 175.039 175.039 175.232 -0.193 RESID 254 (V): CA 63.390 63.390 62.517 0.873 RESID 254 (V): CB 31.680 31.680 31.184 0.496 RESID 254 (V): H 7.388 7.388 7.906 -0.518 RESID 255 (D): N 125.624 125.624 129.733 -4.109 RESID 255 (D): HA 4.480 4.480 4.572 -0.092 RESID 255 (D): C 176.248 176.248 177.501 -1.253 RESID 255 (D): CA 53.500 53.500 55.481 -1.981 RESID 255 (D): CB 40.080 40.080 42.367 -2.288 RESID 255 (D): H 8.388 8.388 8.382 0.006 RESID 256 (M): N 127.494 127.494 124.072 3.422 RESID 256 (M): HA 4.304 4.304 4.053 0.251 RESID 256 (M): C 178.576 178.576 178.113 0.463 RESID 256 (M): CA 56.190 56.190 60.075 -3.885 RESID 256 (M): CB 30.870 30.870 31.892 -1.022 RESID 256 (M): H 8.491 8.491 8.745 -0.254 RESID 257 (E): N 120.486 120.486 118.774 1.712 RESID 257 (E): HA 4.139 4.139 4.070 0.069 RESID 257 (E): C 178.990 178.990 179.085 -0.095 RESID 257 (E): CA 58.930 58.930 59.606 -0.676 RESID 257 (E): CB 29.020 29.020 29.126 -0.106 RESID 257 (E): H 8.029 8.029 8.836 -0.807 RESID 258 (R): N 122.950 122.950 118.769 4.181 RESID 258 (R): HA 4.004 4.004 4.126 -0.122 RESID 258 (R): C 179.617 179.617 178.879 0.738 RESID 258 (R): CA 58.650 58.650 58.231 0.419 RESID 258 (R): CB 29.320 29.320 29.407 -0.087 RESID 258 (R): H 7.819 7.819 7.547 0.272 RESID 259 (L): N 120.727 120.727 121.746 -1.019 RESID 259 (L): HA 3.997 3.997 4.024 -0.027 RESID 259 (L): C 178.408 178.408 178.260 0.148 RESID 259 (L): CA 58.290 58.290 58.258 0.032 RESID 259 (L): CB 40.720 40.720 41.633 -0.913 RESID 259 (L): H 8.372 8.372 8.577 -0.205 RESID 260 (R): N 120.494 120.494 118.448 2.046 RESID 260 (R): HA 3.803 3.803 3.974 -0.171 RESID 260 (R): C 179.561 179.561 178.641 0.920 RESID 260 (R): CA 60.510 60.510 59.704 0.806 RESID 260 (R): CB 29.300 29.300 30.054 -0.754 RESID 260 (R): H 8.342 8.342 8.112 0.230 RESID 261 (T): N 116.902 116.902 116.802 0.100 RESID 261 (T): HA 3.891 3.891 3.958 -0.067 RESID 261 (T): C 177.647 177.647 176.836 0.811 RESID 261 (T): CA 66.210 66.210 66.692 -0.482 RESID 261 (T): CB 68.600 68.600 68.645 -0.045 RESID 261 (T): H 8.530 8.530 8.029 0.501 RESID 262 (S): N 119.054 119.054 117.403 1.651 RESID 262 (S): HA 4.095 4.095 4.163 -0.068 RESID 262 (S): C 177.188 177.188 176.426 0.762 RESID 262 (S): CA 63.230 63.230 62.086 1.145 RESID 262 (S): CB 62.900 62.900 63.068 -0.168 RESID 262 (S): H 8.645 8.645 7.932 0.713 RESID 263 (L): N 124.426 124.426 122.275 2.151 RESID 263 (L): HA 4.091 4.091 4.230 -0.139 RESID 263 (L): C 178.442 178.442 178.835 -0.393 RESID 263 (L): CA 58.180 58.180 57.148 1.032 RESID 263 (L): CB 41.650 41.650 41.557 0.093 RESID 263 (L): H 9.080 9.080 8.045 1.035 RESID 264 (G): N 106.114 106.114 105.471 0.643 RESID 264 (G): C 176.069 176.069 176.130 -0.061 RESID 264 (G): CA 47.700 47.700 46.721 0.979 RESID 264 (G): H 7.999 7.999 8.226 -0.227 RESID 265 (R): N 119.392 119.392 120.049 -0.657 RESID 265 (R): HA 4.091 4.091 4.134 -0.043 RESID 265 (R): C 178.532 178.532 176.796 1.736 RESID 265 (R): CA 58.990 58.990 58.090 0.900 RESID 265 (R): CB 30.530 30.530 30.242 0.287 RESID 265 (R): H 7.588 7.588 8.061 -0.473 RESID 266 (Y): N 122.734 122.734 119.005 3.729 RESID 266 (Y): CB 38.920 38.920 38.795 0.125 RESID 266 (Y): H 8.043 8.043 7.448 0.595 RESID 267 (I): HA 3.241 3.241 3.912 -0.671 RESID 267 (I): CA 65.030 65.030 62.602 2.428 RESID 267 (I): CB 38.060 38.060 38.492 -0.432 RESID 270 (L): HA 4.257 4.257 4.372 -0.115 RESID 270 (L): C 176.483 176.483 176.736 -0.253 RESID 270 (L): CA 55.480 55.480 54.530 0.950 RESID 270 (L): CB 42.590 42.590 42.458 0.132 RESID 271 (E): N 126.436 126.436 120.268 6.168 RESID 271 (E): H 7.838 7.838 7.699 0.139 RESID 272 (P): HA 4.192 4.192 4.597 -0.405 RESID 272 (P): CA 62.950 62.950 62.941 0.009 RESID 272 (P): CB 32.070 32.070 32.788 -0.718 RESID 273 (L): HA 4.341 4.341 4.572 -0.231 RESID 273 (L): CA 52.770 52.770 52.202 0.568 RESID 273 (L): CB 42.170 42.170 40.539 1.631 RESID 274 (P): HA 4.655 4.655 4.738 -0.083 RESID 274 (P): CA 61.260 61.260 61.485 -0.225 RESID 274 (P): CB 31.690 31.690 31.373 0.317 RESID 275 (P): HA 4.009 4.009 4.251 -0.242 RESID 275 (P): C 178.162 178.162 178.355 -0.193 RESID 275 (P): CA 65.720 65.720 65.163 0.557 RESID 275 (P): CB 32.200 32.200 31.885 0.315 RESID 276 (D): N 114.447 114.447 119.907 -5.460 RESID 276 (D): HA 4.180 4.180 4.418 -0.238 RESID 276 (D): C 178.655 178.655 178.258 0.397 RESID 276 (D): CA 56.420 56.420 57.316 -0.896 RESID 276 (D): CB 39.050 39.050 40.798 -1.748 RESID 276 (D): H 8.613 8.613 8.623 -0.010 RESID 277 (L): N 121.135 121.135 120.561 0.574 RESID 277 (L): HA 4.161 4.161 4.113 0.048 RESID 277 (L): C 178.073 178.073 179.334 -1.261 RESID 277 (L): CA 56.440 56.440 57.301 -0.861 RESID 277 (L): CB 41.370 41.370 41.164 0.206 RESID 277 (L): H 7.165 7.165 7.570 -0.405 RESID 278 (R): N 120.370 120.370 119.862 0.508 RESID 278 (R): HA 3.526 3.526 3.969 -0.443 RESID 278 (R): C 177.804 177.804 178.071 -0.267 RESID 278 (R): CA 60.740 60.740 60.207 0.533 RESID 278 (R): CB 29.510 29.510 30.337 -0.827 RESID 278 (R): H 7.920 7.920 8.116 -0.196 RESID 279 (R): N 116.422 116.422 119.417 -2.995 RESID 279 (R): HA 4.004 4.004 4.288 -0.284 RESID 279 (R): C 178.935 178.935 178.548 0.387 RESID 279 (R): CA 58.570 58.570 58.897 -0.327 RESID 279 (R): CB 29.850 29.850 29.601 0.249 RESID 279 (R): H 7.866 7.866 7.981 -0.115 RESID 280 (A): N 122.185 122.185 123.222 -1.037 RESID 280 (A): HA 4.019 4.019 4.278 -0.259 RESID 280 (A): C 180.524 180.524 179.680 0.844 RESID 280 (A): CA 54.880 54.880 54.713 0.167 RESID 280 (A): CB 17.110 17.110 18.411 -1.301 RESID 280 (A): H 7.585 7.585 7.729 -0.144 RESID 281 (L): N 118.396 118.396 118.643 -0.247 RESID 281 (L): HA 3.685 3.685 3.651 0.034 RESID 281 (L): C 178.744 178.744 179.379 -0.635 RESID 281 (L): CA 57.980 57.980 57.802 0.178 RESID 281 (L): CB 40.260 40.260 41.519 -1.259 RESID 281 (L): H 7.871 7.871 7.684 0.188 RESID 282 (E): N 119.339 119.339 118.705 0.634 RESID 282 (E): HA 3.798 3.798 4.106 -0.308 RESID 282 (E): C 181.453 181.453 179.303 2.150 RESID 282 (E): CA 59.520 59.520 58.966 0.554 RESID 282 (E): CB 29.300 29.300 29.382 -0.082 RESID 282 (E): H 8.144 8.144 8.289 -0.145 RESID 283 (S): N 115.959 115.959 113.541 2.418 RESID 283 (S): HA 4.208 4.208 4.221 -0.013 RESID 283 (S): C 175.353 175.353 176.089 -0.736 RESID 283 (S): CA 61.420 61.420 60.864 0.556 RESID 283 (S): CB 62.680 62.680 63.109 -0.429 RESID 283 (S): H 8.221 8.221 7.789 0.432 RESID 284 (V): N 112.019 112.019 117.573 -5.554 RESID 284 (V): HA 4.569 4.569 3.899 0.670 RESID 284 (V): C 175.520 175.520 177.109 -1.589 RESID 284 (V): CA 60.210 60.210 63.370 -3.160 RESID 284 (V): CB 30.920 30.920 32.015 -1.095 RESID 284 (V): H 7.161 7.161 7.388 -0.227 RESID 285 (G): N 107.563 107.563 105.668 1.895 RESID 285 (G): C 173.987 173.987 173.901 0.086 RESID 285 (G): CA 46.030 46.030 44.410 1.620 RESID 285 (G): H 7.569 7.569 7.807 -0.238 RESID 286 (I): N 122.078 122.078 121.171 0.907 RESID 286 (I): HA 3.915 3.915 4.221 -0.306 RESID 286 (I): C 173.103 173.103 174.122 -1.019 RESID 286 (I): CA 58.740 58.740 60.040 -1.300 RESID 286 (I): CB 37.080 37.080 39.743 -2.663 RESID 286 (I): H 7.763 7.763 7.994 -0.231 RESID 287 (N): N 124.693 124.693 124.333 0.360 RESID 287 (N): HA 4.718 4.718 5.043 -0.325 RESID 287 (N): CA 50.100 50.100 49.644 0.456 RESID 287 (N): CB 38.440 38.440 40.574 -2.134 RESID 287 (N): H 8.158 8.158 8.589 -0.431 RESID 288 (P): HA 4.194 4.194 4.154 0.040 RESID 288 (P): C 175.039 175.039 176.660 -1.621 RESID 288 (P): CA 62.930 62.930 63.969 -1.040 RESID 288 (P): CB 31.450 31.450 32.027 -0.577 RESID 289 (F): N 120.797 120.797 119.394 1.403 RESID 289 (F): HA 4.554 4.554 4.402 0.152 RESID 289 (F): C 174.591 174.591 175.827 -1.236 RESID 289 (F): CA 57.910 57.910 58.153 -0.242 RESID 289 (F): CB 39.960 39.960 38.307 1.653 RESID 289 (F): H 7.737 7.737 7.686 0.051 RESID 290 (I): N 124.604 124.604 126.179 -1.575 RESID 290 (I): HA 4.158 4.158 4.656 -0.498 RESID 290 (I): CA 58.000 58.000 57.482 0.518 RESID 290 (I): CB 38.920 38.920 40.063 -1.143 RESID 290 (I): H 7.871 7.871 8.222 -0.351 RESID 291 (P): HA 4.192 4.192 4.714 -0.522 RESID 291 (P): C 176.640 176.640 177.499 -0.859 RESID 291 (P): CA 62.960 62.960 62.508 0.452 RESID 291 (P): CB 32.270 32.270 32.698 -0.428 RESID 292 (E): N 119.552 119.552 118.517 1.035 RESID 292 (E): HA 3.975 3.975 4.007 -0.032 RESID 292 (E): C 176.920 176.920 177.748 -0.828 RESID 292 (E): CA 57.640 57.640 58.522 -0.882 RESID 292 (E): CB 29.560 29.560 28.877 0.683 RESID 292 (E): H 8.505 8.505 8.792 -0.287 RESID 293 (E): N 117.664 117.664 119.058 -1.394 RESID 293 (E): HA 4.173 4.173 4.182 -0.009 RESID 293 (E): C 176.181 176.181 177.580 -1.399 RESID 293 (E): CA 56.740 56.740 58.453 -1.713 RESID 293 (E): CB 29.920 29.920 29.111 0.809 RESID 293 (E): H 8.145 8.145 8.682 -0.537 RESID 294 (L): N 121.251 121.251 119.309 1.942 RESID 294 (L): HA 4.155 4.155 4.365 -0.210 RESID 294 (L): C 176.785 176.785 176.822 -0.037 RESID 294 (L): CA 55.430 55.430 54.968 0.462 RESID 294 (L): CB 42.040 42.040 42.440 -0.400 RESID 294 (L): H 7.874 7.874 7.562 0.312 RESID 295 (S): N 115.034 115.034 112.029 3.005 RESID 295 (S): HA 4.329 4.329 4.155 0.174 RESID 295 (S): C 174.558 174.558 174.436 0.122 RESID 295 (S): CA 58.150 58.150 59.440 -1.290 RESID 295 (S): CB 63.520 63.520 61.351 2.169 RESID 295 (S): H 8.073 8.073 8.120 -0.047 RESID 296 (L): N 123.661 123.661 114.383 9.278 RESID 296 (L): HA 4.302 4.302 3.553 0.749 RESID 296 (L): C 176.920 176.920 175.892 1.028 RESID 296 (L): CA 55.230 55.230 55.757 -0.527 RESID 296 (L): CB 42.490 42.490 38.952 3.538 RESID 296 (L): H 7.993 7.993 8.125 -0.132 RESID 297 (V): N 118.129 118.129 117.635 0.494 RESID 297 (V): HA 3.906 3.906 3.849 0.057 RESID 297 (V): C 175.688 175.688 176.356 -0.668 RESID 297 (V): CA 62.810 62.810 64.884 -2.074 RESID 297 (V): CB 32.310 32.310 32.439 -0.129 RESID 297 (V): H 7.778 7.778 7.477 0.301 RESID 298 (D): N 121.455 121.455 117.934 3.521 RESID 298 (D): HA 4.574 4.574 4.563 0.011 RESID 298 (D): C 175.017 175.017 175.878 -0.861 RESID 298 (D): CA 53.950 53.950 54.736 -0.786 RESID 298 (D): CB 40.950 40.950 41.301 -0.351 RESID 298 (D): H 8.175 8.175 7.532 0.643 RESID 299 (H): N 122.309 122.309 114.771 7.538 RESID 299 (H): HA 4.576 4.576 4.674 -0.098 RESID 299 (H): CA 56.230 56.230 53.363 2.867 RESID 299 (H): CB 32.730 32.730 29.813 2.917 RESID 299 (H): H 7.869 7.869 7.870 -0.001 RESID 300 (P): HA 4.288 4.288 4.364 -0.076 RESID 300 (P): CA 65.570 65.570 64.465 1.105 RESID 300 (P): CB 32.610 32.610 31.833 0.777 RESID 301 (V): HA 3.687 3.687 3.774 -0.087 RESID 301 (V): C 177.457 177.457 177.114 0.343 RESID 301 (V): CA 66.340 66.340 63.686 2.654 RESID 301 (V): CB 31.250 31.250 31.041 0.209 RESID 302 (L): N 121.989 121.989 122.432 -0.443 RESID 302 (L): HA 4.102 4.102 3.874 0.228 RESID 302 (L): C 179.953 179.953 178.069 1.884 RESID 302 (L): CA 57.890 57.890 58.303 -0.413 RESID 302 (L): CB 40.690 40.690 41.885 -1.195 RESID 302 (L): H 7.441 7.441 7.362 0.079 RESID 303 (N): N 119.534 119.534 117.026 2.508 RESID 303 (N): HA 4.403 4.403 4.387 0.016 RESID 303 (N): C 178.028 178.028 177.739 0.289 RESID 303 (N): CA 56.270 56.270 56.289 -0.019 RESID 303 (N): CB 38.260 38.260 38.205 0.055 RESID 303 (N): H 8.263 8.263 8.235 0.028 RESID 304 (F): N 121.562 121.562 121.387 0.175 RESID 304 (F): HA 4.007 4.007 4.059 -0.052 RESID 304 (F): C 176.013 176.013 177.065 -1.052 RESID 304 (F): CA 61.860 61.860 61.169 0.691 RESID 304 (F): CB 39.280 39.280 38.968 0.312 RESID 304 (F): H 8.254 8.254 7.730 0.524 RESID 305 (S): N 113.336 113.336 115.106 -1.770 RESID 305 (S): HA 3.800 3.800 3.876 -0.076 RESID 305 (S): C 176.942 176.942 176.671 0.271 RESID 305 (S): CA 61.340 61.340 61.814 -0.474 RESID 305 (S): CB 63.100 63.100 63.144 -0.044 RESID 305 (S): H 8.394 8.394 8.158 0.236 RESID 306 (A): N 122.185 122.185 123.291 -1.106 RESID 306 (A): HA 4.100 4.100 3.991 0.109 RESID 306 (A): C 180.211 180.211 179.160 1.051 RESID 306 (A): CA 55.180 55.180 55.117 0.063 RESID 306 (A): CB 17.800 17.800 18.135 -0.335 RESID 306 (A): H 7.969 7.969 8.173 -0.204 RESID 307 (A): N 121.687 121.687 120.701 0.986 RESID 307 (A): HA 3.894 3.894 4.036 -0.142 RESID 307 (A): C 180.188 180.188 179.504 0.684 RESID 307 (A): CA 54.790 54.790 54.661 0.129 RESID 307 (A): CB 18.730 18.730 18.301 0.429 RESID 307 (A): H 7.654 7.654 7.686 -0.032 RESID 308 (L): N 122.140 122.140 120.401 1.739 RESID 308 (L): HA 3.726 3.726 3.871 -0.145 RESID 308 (L): C 177.737 177.737 177.790 -0.053 RESID 308 (L): CA 57.560 57.560 57.561 -0.001 RESID 308 (L): CB 41.140 41.140 41.544 -0.404 RESID 308 (L): H 8.430 8.430 7.610 0.820 RESID 309 (N): N 117.470 117.470 117.061 0.409 RESID 309 (N): HA 4.127 4.127 4.348 -0.221 RESID 309 (N): C 178.061 178.061 177.656 0.405 RESID 309 (N): CA 56.770 56.770 56.068 0.702 RESID 309 (N): CB 38.260 38.260 38.018 0.242 RESID 309 (N): H 8.169 8.169 8.412 -0.243 RESID 310 (R): N 119.250 119.250 120.000 -0.750 RESID 310 (R): HA 3.971 3.971 4.013 -0.042 RESID 310 (R): C 178.666 178.666 178.396 0.270 RESID 310 (R): CA 59.330 59.330 58.668 0.662 RESID 310 (R): CB 30.050 30.050 29.704 0.346 RESID 310 (R): H 7.760 7.760 7.988 -0.228 RESID 311 (M): N 120.530 120.530 120.771 -0.241 RESID 311 (M): HA 3.964 3.964 4.107 -0.143 RESID 311 (M): C 178.834 178.834 178.255 0.579 RESID 311 (M): CA 58.970 58.970 58.877 0.093 RESID 311 (M): CB 32.570 32.570 32.681 -0.111 RESID 311 (M): H 7.990 7.990 7.660 0.330 RESID 312 (L): N 118.405 118.405 118.187 0.218 RESID 312 (L): HA 4.030 4.030 3.955 0.075 RESID 312 (L): C 178.699 178.699 178.911 -0.212 RESID 312 (L): CA 56.610 56.610 57.322 -0.711 RESID 312 (L): CB 41.180 41.180 41.286 -0.106 RESID 312 (L): H 7.981 7.981 7.800 0.181 RESID 313 (A): N 122.078 122.078 121.714 0.364 RESID 313 (A): HA 4.168 4.168 3.971 0.197 RESID 313 (A): C 178.912 178.912 179.359 -0.447 RESID 313 (A): CA 53.950 53.950 54.981 -1.031 RESID 313 (A): CB 18.350 18.350 18.244 0.107 RESID 313 (A): H 7.765 7.765 7.958 -0.193 RESID 314 (S): N 112.775 112.775 112.502 0.273 RESID 314 (S): HA 4.329 4.329 4.409 -0.080 RESID 314 (S): C 174.770 174.770 176.093 -1.323 RESID 314 (S): CA 59.200 59.200 60.300 -1.099 RESID 314 (S): CB 63.340 63.340 62.931 0.409 RESID 314 (S): H 7.683 7.683 7.868 -0.185 RESID 315 (R): N 121.464 121.464 120.373 1.091 RESID 315 (R): HA 4.244 4.244 4.108 0.136 RESID 315 (R): C 176.338 176.338 178.422 -2.084 RESID 315 (R): CA 56.710 56.710 58.335 -1.625 RESID 315 (R): CB 30.690 30.690 30.445 0.246 RESID 315 (R): H 7.690 7.690 7.674 0.016 RESID 316 (Q): N 120.424 120.424 117.363 3.061 RESID 316 (Q): HA 4.321 4.321 4.234 0.087 RESID 316 (Q): C 176.136 176.136 177.043 -0.907 RESID 316 (Q): CA 55.570 55.570 57.724 -2.154 RESID 316 (Q): CB 29.390 29.390 29.811 -0.421 RESID 316 (Q): H 8.111 8.111 7.737 0.374 RESID 317 (T): N 115.248 115.248 111.476 3.772 RESID 317 (T): HA 4.345 4.345 4.601 -0.256 RESID 317 (T): C 174.569 174.569 174.194 0.375 RESID 317 (T): CA 61.590 61.590 60.427 1.163 RESID 317 (T): CB 69.540 69.540 70.596 -1.056 RESID 317 (T): H 8.150 8.150 8.033 0.117 RESID 318 (T): N 116.359 116.359 116.436 -0.077 RESID 318 (T): HA 4.389 4.389 4.339 0.050 RESID 318 (T): CA 61.590 61.590 61.852 -0.262 RESID 318 (T): CB 69.800 69.800 69.472 0.328 RESID 318 (T): H 8.148 8.148 8.437 -0.289 RESID 319 (T): HA 4.299 4.299 4.262 0.037 RESID 319 (T): C 173.483 173.483 173.923 -0.440 RESID 319 (T): CA 61.340 61.340 62.387 -1.047 RESID 319 (T): CB 69.590 69.590 67.766 1.824 N HA C CA CB H RESID 223 (D): 1.983 -0.137 -0.521 -0.450 1.098 0.025 RESID 224 (L): -0.676 0.123 -1.244 -1.732 0.160 0.494 RESID 225 (E): 1.594 0.082 -1.087 -1.713 1.134 -0.362 RESID 226 (S): 0.893 -0.060 -0.751 -1.087 0.234 -0.443 RESID 227 (A): 1.820 -0.072 -0.362 -1.252 0.171 0.275 RESID 228 (R): 1.193 -0.087 -0.985 -0.800 0.025 -0.004 RESID 229 (L): 3.916 -0.145 0.450 -1.279 0.893 0.002 RESID 230 (A): 2.899 -0.028 -1.194 -0.676 0.490 0.307 RESID 231 (S): -0.970 -0.059 -0.545 -0.710 0.280 0.009 RESID 232 (A): 3.016 -0.220 0.013 0.518 0.164 0.574 RESID 233 (A): -0.113 -0.311 1.835 1.782 0.552 0.661 RESID 234 (R): -2.253 -0.223 ----- 0.476 1.601 0.303 RESID 236 (N): ----- 0.135 ----- -1.136 1.620 ----- RESID 239 (A): -0.078 -0.004 0.109 -0.474 -0.622 -0.294 RESID 240 (N): 0.336 0.155 -0.673 -1.707 -0.109 0.400 RESID 241 (Q): 1.505 -0.193 0.578 -0.372 0.126 0.666 RESID 242 (T): 0.408 -0.158 -1.252 -1.043 0.121 0.606 RESID 243 (N): 0.734 -0.111 0.831 -0.374 -0.437 0.134 RESID 244 (E): -0.298 0.094 -0.038 -0.926 -0.341 -0.006 RESID 245 (A): 0.322 0.014 -0.344 0.310 -0.396 0.136 RESID 246 (L): -2.222 -0.003 0.415 0.207 -0.024 0.113 RESID 247 (R): 4.053 -0.071 0.227 0.661 0.449 0.130 RESID 248 (R): -0.001 -0.093 -0.263 0.080 0.108 0.207 RESID 249 (L): -1.268 -0.294 -0.209 0.012 0.204 0.062 RESID 250 (T): 0.263 -0.267 2.496 0.866 0.045 -0.011 RESID 251 (Q): 5.518 -0.251 -0.125 1.316 -0.200 0.406 RESID 252 (E): 0.065 -0.042 -0.550 -0.391 -0.677 -0.132 RESID 253 (G): -0.856 ----- 0.665 0.930 ----- -0.021 RESID 254 (V): -2.538 -0.428 -0.193 0.873 0.496 -0.518 RESID 255 (D): -4.109 -0.092 -1.253 -1.981 -2.288 0.006 RESID 256 (M): 3.422 0.251 0.463 -3.885 -1.022 -0.254 RESID 257 (E): 1.712 0.069 -0.095 -0.676 -0.106 -0.807 RESID 258 (R): 4.181 -0.122 0.738 0.419 -0.087 0.272 RESID 259 (L): -1.019 -0.027 0.148 0.032 -0.913 -0.205 RESID 260 (R): 2.046 -0.171 0.920 0.806 -0.754 0.230 RESID 261 (T): 0.100 -0.067 0.811 -0.482 -0.045 0.501 RESID 262 (S): 1.651 -0.068 0.762 1.145 -0.168 0.713 RESID 263 (L): 2.151 -0.139 -0.393 1.032 0.093 1.035 RESID 264 (G): 0.643 ----- -0.061 0.979 ----- -0.227 RESID 265 (R): -0.657 -0.043 1.736 0.900 0.287 -0.473 RESID 266 (Y): 3.729 ----- ----- ----- 0.125 0.595 RESID 267 (I): ----- -0.671 ----- 2.428 -0.432 ----- RESID 270 (L): ----- -0.115 -0.253 0.950 0.132 ----- RESID 271 (E): 6.168 ----- ----- ----- ----- 0.139 RESID 272 (P): ----- -0.405 ----- 0.009 -0.718 ----- RESID 273 (L): ----- -0.231 ----- 0.568 1.631 ----- RESID 274 (P): ----- -0.083 ----- -0.225 0.317 ----- RESID 275 (P): ----- -0.242 -0.193 0.557 0.315 ----- RESID 276 (D): -5.460 -0.238 0.397 -0.896 -1.748 -0.010 RESID 277 (L): 0.574 0.048 -1.261 -0.861 0.206 -0.405 RESID 278 (R): 0.508 -0.443 -0.267 0.533 -0.827 -0.196 RESID 279 (R): -2.995 -0.284 0.387 -0.327 0.249 -0.115 RESID 280 (A): -1.037 -0.259 0.844 0.167 -1.301 -0.144 RESID 281 (L): -0.247 0.034 -0.635 0.178 -1.259 0.188 RESID 282 (E): 0.634 -0.308 2.150 0.554 -0.082 -0.145 RESID 283 (S): 2.418 -0.013 -0.736 0.556 -0.429 0.432 RESID 284 (V): -5.554 0.670 -1.589 -3.160 -1.095 -0.227 RESID 285 (G): 1.895 ----- 0.086 1.620 ----- -0.238 RESID 286 (I): 0.907 -0.306 -1.019 -1.300 -2.663 -0.231 RESID 287 (N): 0.360 -0.325 ----- 0.456 -2.134 -0.431 RESID 288 (P): ----- 0.040 -1.621 -1.040 -0.577 ----- RESID 289 (F): 1.403 0.152 -1.236 -0.242 1.653 0.051 RESID 290 (I): -1.575 -0.498 ----- 0.518 -1.143 -0.351 RESID 291 (P): ----- -0.522 -0.859 0.452 -0.428 ----- RESID 292 (E): 1.035 -0.032 -0.828 -0.882 0.683 -0.287 RESID 293 (E): -1.394 -0.009 -1.399 -1.713 0.809 -0.537 RESID 294 (L): 1.942 -0.210 -0.037 0.462 -0.400 0.312 RESID 295 (S): 3.005 0.174 0.122 -1.290 2.169 -0.047 RESID 296 (L): 9.278 0.749 1.028 -0.527 3.538 -0.132 RESID 297 (V): 0.494 0.057 -0.668 -2.074 -0.129 0.301 RESID 298 (D): 3.521 0.011 -0.861 -0.786 -0.351 0.643 RESID 299 (H): 7.538 -0.098 ----- 2.867 2.917 -0.001 RESID 300 (P): ----- -0.076 ----- 1.105 0.777 ----- RESID 301 (V): ----- -0.087 0.343 2.654 0.209 ----- RESID 302 (L): -0.443 0.228 1.884 -0.413 -1.195 0.079 RESID 303 (N): 2.508 0.016 0.289 -0.019 0.055 0.028 RESID 304 (F): 0.175 -0.052 -1.052 0.691 0.312 0.524 RESID 305 (S): -1.770 -0.076 0.271 -0.474 -0.044 0.236 RESID 306 (A): -1.106 0.109 1.051 0.063 -0.335 -0.204 RESID 307 (A): 0.986 -0.142 0.684 0.129 0.429 -0.032 RESID 308 (L): 1.739 -0.145 -0.053 -0.001 -0.404 0.820 RESID 309 (N): 0.409 -0.221 0.405 0.702 0.242 -0.243 RESID 310 (R): -0.750 -0.042 0.270 0.662 0.346 -0.228 RESID 311 (M): -0.241 -0.143 0.579 0.093 -0.111 0.330 RESID 312 (L): 0.218 0.075 -0.212 -0.711 -0.106 0.181 RESID 313 (A): 0.364 0.197 -0.447 -1.031 0.107 -0.193 RESID 314 (S): 0.273 -0.080 -1.323 -1.099 0.409 -0.185 RESID 315 (R): 1.091 0.136 -2.084 -1.625 0.246 0.016 RESID 316 (Q): 3.061 0.087 -0.907 -2.154 -0.421 0.374 RESID 317 (T): 3.772 -0.256 0.375 1.163 -1.056 0.117 RESID 318 (T): -0.077 0.050 ----- -0.262 0.328 -0.289 RESID 319 (T): ----- 0.037 -0.440 -1.047 1.824 ----- DATA CS_STAT_INFO N RMS: 2.570 ppm Count: 80 Average Difference: -0.834 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 94 Average Difference: 0.061 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 80 Average Difference: 0.080 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 91 Average Difference: 0.153 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 89 Average Difference: -0.044 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 80 Average Difference: -0.063 +/- 0.353 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.275 -0.019 RESID 222 (L): C 176.864 176.864 177.382 -0.518 RESID 222 (L): CA 55.050 55.050 55.061 -0.011 RESID 222 (L): CB 42.680 42.680 43.205 -0.525 RESID 223 (D): N 121.722 121.722 121.879 -0.157 RESID 223 (D): HA 4.513 4.513 4.835 -0.322 RESID 223 (D): C 176.282 176.282 176.967 -0.685 RESID 223 (D): CA 54.020 54.020 54.103 -0.083 RESID 223 (D): CB 40.810 40.810 40.572 0.238 RESID 223 (D): H 8.410 8.410 8.591 -0.181 RESID 224 (L): N 122.932 122.932 120.274 2.658 RESID 224 (L): HA 4.129 4.129 4.045 0.084 RESID 224 (L): C 176.942 176.942 178.270 -1.328 RESID 224 (L): CA 56.060 56.060 57.082 -1.022 RESID 224 (L): CB 42.040 42.040 41.681 0.360 RESID 224 (L): H 8.234 8.234 8.002 0.232 RESID 225 (E): N 120.486 120.486 119.423 1.063 RESID 225 (E): HA 4.112 4.112 4.068 0.044 RESID 225 (E): C 177.905 177.905 178.776 -0.871 RESID 225 (E): CA 57.800 57.800 59.381 -1.581 RESID 225 (E): CB 29.460 29.460 28.999 0.461 RESID 225 (E): H 8.335 8.335 8.504 -0.169 RESID 226 (S): N 115.684 115.684 114.697 0.987 RESID 226 (S): HA 4.163 4.163 4.301 -0.138 RESID 226 (S): C 175.778 175.778 176.122 -0.344 RESID 226 (S): CA 60.230 60.230 60.651 -0.421 RESID 226 (S): CB 62.810 62.810 62.949 -0.139 RESID 226 (S): H 8.130 8.130 8.152 -0.022 RESID 227 (A): N 125.102 125.102 123.362 1.740 RESID 227 (A): HA 4.163 4.163 4.214 -0.051 RESID 227 (A): C 178.823 178.823 179.212 -0.389 RESID 227 (A): CA 53.480 53.480 54.796 -1.316 RESID 227 (A): CB 18.770 18.770 18.529 0.241 RESID 227 (A): H 8.022 8.022 7.934 0.088 RESID 228 (R): N 119.632 119.632 118.757 0.875 RESID 228 (R): HA 4.095 4.095 4.109 -0.014 RESID 228 (R): C 177.692 177.692 178.533 -0.841 RESID 228 (R): CA 57.810 57.810 59.014 -1.204 RESID 228 (R): CB 30.250 30.250 29.794 0.456 RESID 228 (R): H 7.973 7.973 8.075 -0.102 RESID 229 (L): N 121.571 121.571 117.999 3.572 RESID 229 (L): HA 4.139 4.139 4.305 -0.166 RESID 229 (L): C 178.207 178.207 178.604 -0.397 RESID 229 (L): CA 56.370 56.370 57.578 -1.208 RESID 229 (L): CB 41.910 41.910 41.002 0.908 RESID 229 (L): H 7.973 7.973 7.473 0.500 RESID 230 (A): N 123.457 123.457 122.563 0.894 RESID 230 (A): HA 4.163 4.163 4.003 0.160 RESID 230 (A): C 178.767 178.767 179.404 -0.637 RESID 230 (A): CA 53.750 53.750 54.992 -1.242 RESID 230 (A): CB 18.930 18.930 18.145 0.785 RESID 230 (A): H 8.033 8.033 7.631 0.402 RESID 231 (S): N 113.967 113.967 113.862 0.105 RESID 231 (S): HA 4.223 4.223 4.138 0.085 RESID 231 (S): C 175.129 175.129 176.487 -1.358 RESID 231 (S): CA 59.200 59.200 60.799 -1.599 RESID 231 (S): CB 63.420 63.420 63.038 0.382 RESID 231 (S): H 7.993 7.993 7.975 0.018 RESID 232 (A): N 124.915 124.915 122.018 2.897 RESID 232 (A): HA 4.161 4.161 4.320 -0.159 RESID 232 (A): C 177.994 177.994 179.171 -1.177 RESID 232 (A): CA 53.580 53.580 54.832 -1.252 RESID 232 (A): CB 19.000 19.000 18.834 0.166 RESID 232 (A): H 7.991 7.991 7.635 0.356 RESID 233 (A): N 121.669 121.669 119.067 2.602 RESID 233 (A): HA 4.160 4.160 4.297 -0.137 RESID 233 (A): C 178.229 178.229 178.518 -0.289 RESID 233 (A): CA 52.820 52.820 52.791 0.029 RESID 233 (A): CB 18.710 18.710 18.342 0.368 RESID 233 (A): H 7.905 7.905 7.669 0.236 RESID 234 (R): N 119.036 119.036 119.170 -0.134 RESID 234 (R): HA 4.136 4.136 4.066 0.070 RESID 234 (R): CA 56.680 56.680 57.556 -0.876 RESID 234 (R): CB 30.300 30.300 30.212 0.088 RESID 234 (R): H 7.919 7.919 8.019 -0.100 RESID 236 (N): HA 4.564 4.564 4.541 0.023 RESID 236 (N): CA 53.300 53.300 53.858 -0.558 RESID 236 (N): CB 38.760 38.760 38.446 0.314 RESID 239 (A): N 125.624 125.624 124.750 0.874 RESID 239 (A): HA 4.168 4.168 4.117 0.051 RESID 239 (A): C 178.666 178.666 178.793 -0.127 RESID 239 (A): CA 53.790 53.790 54.220 -0.430 RESID 239 (A): CB 18.420 18.420 18.080 0.340 RESID 239 (A): H 8.377 8.377 8.522 -0.145 RESID 240 (N): N 117.059 117.059 116.486 0.573 RESID 240 (N): HA 4.497 4.497 4.469 0.028 RESID 240 (N): C 176.920 176.920 177.068 -0.148 RESID 240 (N): CA 55.100 55.100 56.052 -0.952 RESID 240 (N): CB 38.200 38.200 38.352 -0.152 RESID 240 (N): H 8.260 8.260 8.563 -0.303 RESID 241 (Q): N 120.699 120.699 116.934 3.765 RESID 241 (Q): HA 4.081 4.081 4.214 -0.133 RESID 241 (Q): C 178.565 178.565 178.222 0.343 RESID 241 (Q): CA 58.480 58.480 58.256 0.224 RESID 241 (Q): CB 28.580 28.580 27.723 0.858 RESID 241 (Q): H 8.251 8.251 7.741 0.510 RESID 242 (T): N 117.752 117.752 118.024 -0.272 RESID 242 (T): HA 3.908 3.908 4.188 -0.280 RESID 242 (T): C 175.330 175.330 176.312 -0.982 RESID 242 (T): CA 66.630 66.630 67.149 -0.519 RESID 242 (T): CB 68.500 68.500 68.455 0.045 RESID 242 (T): H 8.216 8.216 7.643 0.573 RESID 243 (N): N 119.988 119.988 119.457 0.531 RESID 243 (N): HA 4.350 4.350 4.440 -0.090 RESID 243 (N): C 178.028 178.028 177.374 0.654 RESID 243 (N): CA 56.220 56.220 56.502 -0.282 RESID 243 (N): CB 38.000 38.000 38.388 -0.388 RESID 243 (N): H 8.288 8.288 7.861 0.427 RESID 244 (E): N 121.438 121.438 121.412 0.026 RESID 244 (E): HA 4.117 4.117 4.086 0.031 RESID 244 (E): C 178.218 178.218 178.098 0.120 RESID 244 (E): CA 58.720 58.720 59.473 -0.753 RESID 244 (E): CB 29.250 29.250 29.383 -0.133 RESID 244 (E): H 8.210 8.210 8.269 -0.059 RESID 245 (A): N 122.967 122.967 122.376 0.591 RESID 245 (A): HA 4.047 4.047 4.026 0.021 RESID 245 (A): C 179.483 179.483 179.744 -0.261 RESID 245 (A): CA 55.630 55.630 55.374 0.256 RESID 245 (A): CB 18.150 18.150 18.529 -0.379 RESID 245 (A): H 7.991 7.991 7.532 0.459 RESID 246 (L): N 116.564 116.564 118.738 -2.174 RESID 246 (L): HA 3.920 3.920 3.914 0.006 RESID 246 (L): C 179.673 179.673 179.251 0.422 RESID 246 (L): CA 58.090 58.090 57.943 0.147 RESID 246 (L): CB 41.550 41.550 41.538 0.011 RESID 246 (L): H 8.094 8.094 8.193 -0.099 RESID 247 (R): N 121.313 121.313 117.520 3.793 RESID 247 (R): HA 3.932 3.932 4.013 -0.081 RESID 247 (R): C 178.979 178.979 178.782 0.197 RESID 247 (R): CA 59.720 59.720 59.133 0.587 RESID 247 (R): CB 30.100 30.100 29.775 0.325 RESID 247 (R): H 8.065 8.065 8.013 0.052 RESID 248 (R): N 120.157 120.157 120.009 0.148 RESID 248 (R): HA 3.934 3.934 4.016 -0.082 RESID 248 (R): C 178.811 178.811 178.932 -0.121 RESID 248 (R): CA 59.470 59.470 59.656 -0.186 RESID 248 (R): CB 30.100 30.100 30.096 0.004 RESID 248 (R): H 8.394 8.394 8.208 0.186 RESID 249 (L): N 117.791 117.791 119.263 -1.472 RESID 249 (L): HA 3.899 3.899 4.014 -0.115 RESID 249 (L): C 178.722 178.722 178.649 0.073 RESID 249 (L): CA 57.930 57.930 57.966 -0.036 RESID 249 (L): CB 41.670 41.670 41.363 0.307 RESID 249 (L): H 8.216 8.216 8.459 -0.243 RESID 250 (T): N 114.180 114.180 114.384 -0.204 RESID 250 (T): HA 3.995 3.995 4.235 -0.240 RESID 250 (T): C 178.990 178.990 176.505 2.485 RESID 250 (T): CA 66.700 66.700 65.675 1.025 RESID 250 (T): CB 68.670 68.670 68.853 -0.183 RESID 250 (T): H 7.837 7.837 7.800 0.037 RESID 251 (Q): N 123.351 123.351 118.135 5.216 RESID 251 (Q): HA 4.000 4.000 4.213 -0.213 RESID 251 (Q): C 177.658 177.658 178.005 -0.347 RESID 251 (Q): CA 58.420 58.420 57.500 0.920 RESID 251 (Q): CB 28.430 28.430 28.720 -0.290 RESID 251 (Q): H 8.213 8.213 7.812 0.401 RESID 252 (E): N 117.329 117.329 117.707 -0.378 RESID 252 (E): HA 4.172 4.172 4.186 -0.014 RESID 252 (E): C 176.964 176.964 177.677 -0.713 RESID 252 (E): CA 56.490 56.490 57.175 -0.685 RESID 252 (E): CB 29.430 29.430 30.213 -0.783 RESID 252 (E): H 7.880 7.880 8.035 -0.155 RESID 253 (G): N 106.318 106.318 105.856 0.462 RESID 253 (G): C 174.838 174.838 174.005 0.833 RESID 253 (G): CA 45.670 45.670 44.789 0.881 RESID 253 (G): H 7.658 7.658 7.806 -0.148 RESID 254 (V): N 121.793 121.793 124.522 -2.729 RESID 254 (V): HA 3.540 3.540 3.952 -0.412 RESID 254 (V): C 175.039 175.039 174.643 0.396 RESID 254 (V): CA 63.390 63.390 62.934 0.456 RESID 254 (V): CB 31.680 31.680 31.836 -0.156 RESID 254 (V): H 7.388 7.388 8.038 -0.650 RESID 255 (D): N 125.624 125.624 127.052 -1.428 RESID 255 (D): HA 4.480 4.480 4.617 -0.137 RESID 255 (D): C 176.248 176.248 177.332 -1.084 RESID 255 (D): CA 53.500 53.500 54.159 -0.659 RESID 255 (D): CB 40.080 40.080 43.166 -3.087 RESID 255 (D): H 8.388 8.388 8.580 -0.192 RESID 256 (M): N 127.494 127.494 123.211 4.283 RESID 256 (M): HA 4.304 4.304 4.136 0.168 RESID 256 (M): C 178.576 178.576 178.321 0.255 RESID 256 (M): CA 56.190 56.190 59.230 -3.041 RESID 256 (M): CB 30.870 30.870 32.450 -1.579 RESID 256 (M): H 8.491 8.491 8.665 -0.174 RESID 257 (E): N 120.486 120.486 118.617 1.869 RESID 257 (E): HA 4.139 4.139 3.987 0.152 RESID 257 (E): C 178.990 178.990 179.151 -0.161 RESID 257 (E): CA 58.930 58.930 59.327 -0.397 RESID 257 (E): CB 29.020 29.020 29.377 -0.357 RESID 257 (E): H 8.029 8.029 8.108 -0.079 RESID 258 (R): N 122.950 122.950 119.051 3.899 RESID 258 (R): HA 4.004 4.004 4.176 -0.172 RESID 258 (R): C 179.617 179.617 178.960 0.657 RESID 258 (R): CA 58.650 58.650 57.676 0.974 RESID 258 (R): CB 29.320 29.320 29.640 -0.320 RESID 258 (R): H 7.819 7.819 7.845 -0.026 RESID 259 (L): N 120.727 120.727 122.237 -1.510 RESID 259 (L): HA 3.997 3.997 4.102 -0.105 RESID 259 (L): C 178.408 178.408 178.389 0.019 RESID 259 (L): CA 58.290 58.290 58.106 0.184 RESID 259 (L): CB 40.720 40.720 41.643 -0.923 RESID 259 (L): H 8.372 8.372 8.411 -0.039 RESID 260 (R): N 120.494 120.494 118.477 2.017 RESID 260 (R): HA 3.803 3.803 4.016 -0.213 RESID 260 (R): C 179.561 179.561 178.648 0.913 RESID 260 (R): CA 60.510 60.510 59.294 1.216 RESID 260 (R): CB 29.300 29.300 29.618 -0.318 RESID 260 (R): H 8.342 8.342 8.292 0.050 RESID 261 (T): N 116.902 116.902 116.326 0.576 RESID 261 (T): HA 3.891 3.891 4.096 -0.205 RESID 261 (T): C 177.647 177.647 176.903 0.744 RESID 261 (T): CA 66.210 66.210 66.864 -0.654 RESID 261 (T): CB 68.600 68.600 68.262 0.338 RESID 261 (T): H 8.530 8.530 7.997 0.533 RESID 262 (S): N 119.054 119.054 116.902 2.152 RESID 262 (S): HA 4.095 4.095 4.372 -0.277 RESID 262 (S): C 177.188 177.188 176.925 0.263 RESID 262 (S): CA 63.230 63.230 60.864 2.366 RESID 262 (S): CB 62.900 62.900 62.901 -0.001 RESID 262 (S): H 8.645 8.645 7.998 0.647 RESID 263 (L): N 124.426 124.426 122.863 1.563 RESID 263 (L): HA 4.091 4.091 4.371 -0.280 RESID 263 (L): C 178.442 178.442 178.703 -0.261 RESID 263 (L): CA 58.180 58.180 56.681 1.499 RESID 263 (L): CB 41.650 41.650 41.319 0.331 RESID 263 (L): H 9.080 9.080 8.370 0.710 RESID 264 (G): N 106.114 106.114 106.797 -0.683 RESID 264 (G): C 176.069 176.069 176.023 0.046 RESID 264 (G): CA 47.700 47.700 47.044 0.656 RESID 264 (G): H 7.999 7.999 8.403 -0.404 RESID 265 (R): N 119.392 119.392 121.936 -2.544 RESID 265 (R): HA 4.091 4.091 4.163 -0.072 RESID 265 (R): C 178.532 178.532 178.243 0.289 RESID 265 (R): CA 58.990 58.990 58.673 0.317 RESID 265 (R): CB 30.530 30.530 30.150 0.380 RESID 265 (R): H 7.588 7.588 8.001 -0.413 RESID 266 (Y): N 122.734 122.734 121.707 1.027 RESID 266 (Y): CB 38.920 38.920 38.353 0.567 RESID 266 (Y): H 8.043 8.043 7.803 0.240 RESID 267 (I): HA 3.241 3.241 3.383 -0.142 RESID 267 (I): CA 65.030 65.030 63.878 1.152 RESID 267 (I): CB 38.060 38.060 38.323 -0.263 RESID 270 (L): HA 4.257 4.257 4.132 0.125 RESID 270 (L): C 176.483 176.483 175.613 0.870 RESID 270 (L): CA 55.480 55.480 55.802 -0.322 RESID 270 (L): CB 42.590 42.590 41.057 1.533 RESID 271 (E): N 126.436 126.436 119.451 6.985 RESID 271 (E): H 7.838 7.838 8.098 -0.260 RESID 272 (P): HA 4.192 4.192 4.746 -0.554 RESID 272 (P): CA 62.950 62.950 63.442 -0.492 RESID 272 (P): CB 32.070 32.070 31.659 0.411 RESID 273 (L): HA 4.341 4.341 4.552 -0.211 RESID 273 (L): CA 52.770 52.770 52.682 0.088 RESID 273 (L): CB 42.170 42.170 40.559 1.611 RESID 274 (P): HA 4.655 4.655 4.628 0.027 RESID 274 (P): CA 61.260 61.260 61.789 -0.529 RESID 274 (P): CB 31.690 31.690 31.302 0.389 RESID 275 (P): HA 4.009 4.009 4.328 -0.319 RESID 275 (P): C 178.162 178.162 178.474 -0.312 RESID 275 (P): CA 65.720 65.720 65.458 0.262 RESID 275 (P): CB 32.200 32.200 31.873 0.327 RESID 276 (D): N 114.447 114.447 119.440 -4.993 RESID 276 (D): HA 4.180 4.180 4.370 -0.190 RESID 276 (D): C 178.655 178.655 178.214 0.441 RESID 276 (D): CA 56.420 56.420 58.163 -1.743 RESID 276 (D): CB 39.050 39.050 40.233 -1.183 RESID 276 (D): H 8.613 8.613 8.557 0.056 RESID 277 (L): N 121.135 121.135 119.791 1.344 RESID 277 (L): HA 4.161 4.161 4.068 0.093 RESID 277 (L): C 178.073 178.073 178.722 -0.649 RESID 277 (L): CA 56.440 56.440 57.399 -0.959 RESID 277 (L): CB 41.370 41.370 41.187 0.183 RESID 277 (L): H 7.165 7.165 7.546 -0.381 RESID 278 (R): N 120.370 120.370 120.010 0.360 RESID 278 (R): HA 3.526 3.526 3.756 -0.230 RESID 278 (R): C 177.804 177.804 178.370 -0.566 RESID 278 (R): CA 60.740 60.740 60.155 0.585 RESID 278 (R): CB 29.510 29.510 30.497 -0.987 RESID 278 (R): H 7.920 7.920 8.006 -0.086 RESID 279 (R): N 116.422 116.422 118.040 -1.618 RESID 279 (R): HA 4.004 4.004 4.131 -0.127 RESID 279 (R): C 178.935 178.935 178.667 0.268 RESID 279 (R): CA 58.570 58.570 58.778 -0.208 RESID 279 (R): CB 29.850 29.850 29.692 0.158 RESID 279 (R): H 7.866 7.866 7.993 -0.127 RESID 280 (A): N 122.185 122.185 123.506 -1.321 RESID 280 (A): HA 4.019 4.019 4.078 -0.059 RESID 280 (A): C 180.524 180.524 179.493 1.031 RESID 280 (A): CA 54.880 54.880 54.844 0.036 RESID 280 (A): CB 17.110 17.110 18.398 -1.288 RESID 280 (A): H 7.585 7.585 7.780 -0.195 RESID 281 (L): N 118.396 118.396 118.845 -0.449 RESID 281 (L): HA 3.685 3.685 3.650 0.035 RESID 281 (L): C 178.744 178.744 179.324 -0.580 RESID 281 (L): CA 57.980 57.980 57.835 0.145 RESID 281 (L): CB 40.260 40.260 41.562 -1.302 RESID 281 (L): H 7.871 7.871 7.742 0.129 RESID 282 (E): N 119.339 119.339 117.904 1.435 RESID 282 (E): HA 3.798 3.798 4.015 -0.217 RESID 282 (E): C 181.453 181.453 179.280 2.173 RESID 282 (E): CA 59.520 59.520 59.067 0.453 RESID 282 (E): CB 29.300 29.300 29.359 -0.059 RESID 282 (E): H 8.144 8.144 8.084 0.060 RESID 283 (S): N 115.959 115.959 114.412 1.547 RESID 283 (S): HA 4.208 4.208 4.278 -0.070 RESID 283 (S): C 175.353 175.353 176.654 -1.301 RESID 283 (S): CA 61.420 61.420 60.861 0.558 RESID 283 (S): CB 62.680 62.680 62.755 -0.075 RESID 283 (S): H 8.221 8.221 7.748 0.473 RESID 284 (V): N 112.019 112.019 118.274 -6.255 RESID 284 (V): HA 4.569 4.569 3.875 0.694 RESID 284 (V): C 175.520 175.520 177.375 -1.855 RESID 284 (V): CA 60.210 60.210 64.126 -3.917 RESID 284 (V): CB 30.920 30.920 31.954 -1.034 RESID 284 (V): H 7.161 7.161 7.518 -0.357 RESID 285 (G): N 107.563 107.563 106.665 0.898 RESID 285 (G): C 173.987 173.987 174.052 -0.065 RESID 285 (G): CA 46.030 46.030 44.556 1.474 RESID 285 (G): H 7.569 7.569 7.825 -0.256 RESID 286 (I): N 122.078 122.078 122.318 -0.240 RESID 286 (I): HA 3.915 3.915 4.034 -0.119 RESID 286 (I): C 173.103 173.103 174.783 -1.680 RESID 286 (I): CA 58.740 58.740 60.722 -1.982 RESID 286 (I): CB 37.080 37.080 38.309 -1.228 RESID 286 (I): H 7.763 7.763 7.806 -0.043 RESID 287 (N): N 124.693 124.693 127.434 -2.741 RESID 287 (N): HA 4.718 4.718 4.838 -0.120 RESID 287 (N): CA 50.100 50.100 50.720 -0.620 RESID 287 (N): CB 38.440 38.440 40.115 -1.675 RESID 287 (N): H 8.158 8.158 8.580 -0.422 RESID 288 (P): HA 4.194 4.194 3.895 0.299 RESID 288 (P): C 175.039 175.039 176.677 -1.638 RESID 288 (P): CA 62.930 62.930 64.151 -1.221 RESID 288 (P): CB 31.450 31.450 31.620 -0.170 RESID 289 (F): N 120.797 120.797 117.553 3.244 RESID 289 (F): HA 4.554 4.554 4.622 -0.068 RESID 289 (F): C 174.591 174.591 175.618 -1.027 RESID 289 (F): CA 57.910 57.910 58.088 -0.178 RESID 289 (F): CB 39.960 39.960 38.378 1.582 RESID 289 (F): H 7.737 7.737 7.590 0.147 RESID 290 (I): N 124.604 124.604 126.337 -1.733 RESID 290 (I): HA 4.158 4.158 4.514 -0.356 RESID 290 (I): CA 58.000 58.000 56.956 1.044 RESID 290 (I): CB 38.920 38.920 39.886 -0.966 RESID 290 (I): H 7.871 7.871 8.059 -0.188 RESID 291 (P): HA 4.192 4.192 4.671 -0.479 RESID 291 (P): C 176.640 176.640 177.404 -0.764 RESID 291 (P): CA 62.960 62.960 62.200 0.760 RESID 291 (P): CB 32.270 32.270 32.606 -0.336 RESID 292 (E): N 119.552 119.552 119.828 -0.276 RESID 292 (E): HA 3.975 3.975 3.977 -0.002 RESID 292 (E): C 176.920 176.920 177.858 -0.938 RESID 292 (E): CA 57.640 57.640 58.804 -1.164 RESID 292 (E): CB 29.560 29.560 28.959 0.601 RESID 292 (E): H 8.505 8.505 8.815 -0.310 RESID 293 (E): N 117.664 117.664 119.000 -1.336 RESID 293 (E): HA 4.173 4.173 4.167 0.006 RESID 293 (E): C 176.181 176.181 177.581 -1.400 RESID 293 (E): CA 56.740 56.740 58.474 -1.734 RESID 293 (E): CB 29.920 29.920 29.039 0.881 RESID 293 (E): H 8.145 8.145 8.770 -0.625 RESID 294 (L): N 121.251 121.251 119.080 2.171 RESID 294 (L): HA 4.155 4.155 4.337 -0.182 RESID 294 (L): C 176.785 176.785 177.001 -0.216 RESID 294 (L): CA 55.430 55.430 55.259 0.171 RESID 294 (L): CB 42.040 42.040 42.598 -0.558 RESID 294 (L): H 7.874 7.874 7.550 0.324 RESID 295 (S): N 115.034 115.034 111.847 3.187 RESID 295 (S): HA 4.329 4.329 4.132 0.197 RESID 295 (S): C 174.558 174.558 174.366 0.192 RESID 295 (S): CA 58.150 58.150 59.349 -1.199 RESID 295 (S): CB 63.520 63.520 61.164 2.356 RESID 295 (S): H 8.073 8.073 7.962 0.111 RESID 296 (L): N 123.661 123.661 114.912 8.749 RESID 296 (L): HA 4.302 4.302 3.551 0.750 RESID 296 (L): C 176.920 176.920 175.939 0.981 RESID 296 (L): CA 55.230 55.230 55.489 -0.259 RESID 296 (L): CB 42.490 42.490 38.734 3.756 RESID 296 (L): H 7.993 7.993 8.167 -0.174 RESID 297 (V): N 118.129 118.129 117.656 0.473 RESID 297 (V): HA 3.906 3.906 3.925 -0.019 RESID 297 (V): C 175.688 175.688 177.576 -1.888 RESID 297 (V): CA 62.810 62.810 64.995 -2.185 RESID 297 (V): CB 32.310 32.310 32.375 -0.065 RESID 297 (V): H 7.778 7.778 7.297 0.481 RESID 298 (D): N 121.455 121.455 119.632 1.823 RESID 298 (D): HA 4.574 4.574 4.774 -0.200 RESID 298 (D): C 175.017 175.017 175.316 -0.299 RESID 298 (D): CA 53.950 53.950 53.220 0.730 RESID 298 (D): CB 40.950 40.950 39.992 0.959 RESID 298 (D): H 8.175 8.175 8.365 -0.190 RESID 299 (H): N 122.309 122.309 116.407 5.902 RESID 299 (H): HA 4.576 4.576 4.985 -0.409 RESID 299 (H): CA 56.230 56.230 52.709 3.521 RESID 299 (H): CB 32.730 32.730 30.543 2.187 RESID 299 (H): H 7.869 7.869 7.919 -0.050 RESID 300 (P): HA 4.288 4.288 4.311 -0.023 RESID 300 (P): CA 65.570 65.570 64.544 1.026 RESID 300 (P): CB 32.610 32.610 31.884 0.726 RESID 301 (V): HA 3.687 3.687 3.849 -0.162 RESID 301 (V): C 177.457 177.457 177.257 0.200 RESID 301 (V): CA 66.340 66.340 63.303 3.037 RESID 301 (V): CB 31.250 31.250 30.336 0.914 RESID 302 (L): N 121.989 121.989 122.917 -0.928 RESID 302 (L): HA 4.102 4.102 3.840 0.262 RESID 302 (L): C 179.953 179.953 178.193 1.760 RESID 302 (L): CA 57.890 57.890 58.393 -0.503 RESID 302 (L): CB 40.690 40.690 41.787 -1.097 RESID 302 (L): H 7.441 7.441 7.354 0.087 RESID 303 (N): N 119.534 119.534 116.811 2.723 RESID 303 (N): HA 4.403 4.403 4.407 -0.004 RESID 303 (N): C 178.028 178.028 177.834 0.194 RESID 303 (N): CA 56.270 56.270 56.131 0.139 RESID 303 (N): CB 38.260 38.260 38.118 0.142 RESID 303 (N): H 8.263 8.263 8.094 0.169 RESID 304 (F): N 121.562 121.562 121.213 0.349 RESID 304 (F): HA 4.007 4.007 4.103 -0.096 RESID 304 (F): C 176.013 176.013 177.124 -1.111 RESID 304 (F): CA 61.860 61.860 61.526 0.334 RESID 304 (F): CB 39.280 39.280 38.977 0.303 RESID 304 (F): H 8.254 8.254 7.600 0.654 RESID 305 (S): N 113.336 113.336 114.997 -1.661 RESID 305 (S): HA 3.800 3.800 3.946 -0.146 RESID 305 (S): C 176.942 176.942 176.632 0.310 RESID 305 (S): CA 61.340 61.340 61.495 -0.155 RESID 305 (S): CB 63.100 63.100 62.924 0.176 RESID 305 (S): H 8.394 8.394 8.297 0.097 RESID 306 (A): N 122.185 122.185 123.218 -1.033 RESID 306 (A): HA 4.100 4.100 3.989 0.111 RESID 306 (A): C 180.211 180.211 179.198 1.013 RESID 306 (A): CA 55.180 55.180 55.132 0.048 RESID 306 (A): CB 17.800 17.800 18.074 -0.274 RESID 306 (A): H 7.969 7.969 7.971 -0.002 RESID 307 (A): N 121.687 121.687 120.661 1.026 RESID 307 (A): HA 3.894 3.894 4.034 -0.140 RESID 307 (A): C 180.188 180.188 179.563 0.625 RESID 307 (A): CA 54.790 54.790 54.673 0.117 RESID 307 (A): CB 18.730 18.730 18.332 0.398 RESID 307 (A): H 7.654 7.654 7.679 -0.025 RESID 308 (L): N 122.140 122.140 120.254 1.886 RESID 308 (L): HA 3.726 3.726 3.870 -0.144 RESID 308 (L): C 177.737 177.737 177.801 -0.064 RESID 308 (L): CA 57.560 57.560 57.550 0.010 RESID 308 (L): CB 41.140 41.140 41.479 -0.339 RESID 308 (L): H 8.430 8.430 7.658 0.772 RESID 309 (N): N 117.470 117.470 117.315 0.155 RESID 309 (N): HA 4.127 4.127 4.328 -0.201 RESID 309 (N): C 178.061 178.061 177.670 0.391 RESID 309 (N): CA 56.770 56.770 56.134 0.636 RESID 309 (N): CB 38.260 38.260 37.998 0.261 RESID 309 (N): H 8.169 8.169 8.311 -0.142 RESID 310 (R): N 119.250 119.250 118.583 0.667 RESID 310 (R): HA 3.971 3.971 4.069 -0.098 RESID 310 (R): C 178.666 178.666 178.089 0.577 RESID 310 (R): CA 59.330 59.330 58.716 0.614 RESID 310 (R): CB 30.050 30.050 29.869 0.181 RESID 310 (R): H 7.760 7.760 7.813 -0.053 RESID 311 (M): N 120.530 120.530 120.855 -0.325 RESID 311 (M): HA 3.964 3.964 4.090 -0.126 RESID 311 (M): C 178.834 178.834 178.075 0.759 RESID 311 (M): CA 58.970 58.970 59.068 -0.098 RESID 311 (M): CB 32.570 32.570 32.635 -0.065 RESID 311 (M): H 7.990 7.990 7.715 0.275 RESID 312 (L): N 118.405 118.405 118.108 0.297 RESID 312 (L): HA 4.030 4.030 4.043 -0.013 RESID 312 (L): C 178.699 178.699 178.895 -0.196 RESID 312 (L): CA 56.610 56.610 57.327 -0.717 RESID 312 (L): CB 41.180 41.180 41.375 -0.195 RESID 312 (L): H 7.981 7.981 7.765 0.216 RESID 313 (A): N 122.078 122.078 119.787 2.291 RESID 313 (A): HA 4.168 4.168 4.314 -0.146 RESID 313 (A): C 178.912 178.912 178.511 0.401 RESID 313 (A): CA 53.950 53.950 53.932 0.018 RESID 313 (A): CB 18.350 18.350 18.447 -0.097 RESID 313 (A): H 7.765 7.765 7.890 -0.125 RESID 314 (S): N 112.775 112.775 113.541 -0.766 RESID 314 (S): HA 4.329 4.329 4.422 -0.093 RESID 314 (S): C 174.770 174.770 176.132 -1.362 RESID 314 (S): CA 59.200 59.200 60.205 -1.005 RESID 314 (S): CB 63.340 63.340 63.498 -0.158 RESID 314 (S): H 7.683 7.683 7.771 -0.088 RESID 315 (R): N 121.464 121.464 120.467 0.997 RESID 315 (R): HA 4.244 4.244 4.161 0.083 RESID 315 (R): C 176.338 176.338 176.969 -0.631 RESID 315 (R): CA 56.710 56.710 58.384 -1.674 RESID 315 (R): CB 30.690 30.690 30.918 -0.227 RESID 315 (R): H 7.690 7.690 7.742 -0.052 RESID 316 (Q): N 120.424 120.424 117.217 3.207 RESID 316 (Q): HA 4.321 4.321 4.567 -0.246 RESID 316 (Q): C 176.136 176.136 175.992 0.144 RESID 316 (Q): CA 55.570 55.570 54.665 0.905 RESID 316 (Q): CB 29.390 29.390 30.551 -1.161 RESID 316 (Q): H 8.111 8.111 7.813 0.298 RESID 317 (T): N 115.248 115.248 116.336 -1.088 RESID 317 (T): HA 4.345 4.345 4.522 -0.177 RESID 317 (T): C 174.569 174.569 175.669 -1.100 RESID 317 (T): CA 61.590 61.590 61.326 0.264 RESID 317 (T): CB 69.540 69.540 67.325 2.215 RESID 317 (T): H 8.150 8.150 8.728 -0.578 RESID 318 (T): N 116.359 116.359 114.812 1.547 RESID 318 (T): HA 4.389 4.389 4.290 0.099 RESID 318 (T): CA 61.590 61.590 62.330 -0.740 RESID 318 (T): CB 69.800 69.800 68.698 1.102 RESID 318 (T): H 8.148 8.148 8.075 0.073 RESID 319 (T): HA 4.299 4.299 3.980 0.319 RESID 319 (T): C 173.483 173.483 174.173 -0.690 RESID 319 (T): CA 61.340 61.340 62.102 -0.762 RESID 319 (T): CB 69.590 69.590 69.219 0.370 N HA C CA CB H RESID 223 (D): -0.157 -0.322 -0.685 -0.083 0.238 -0.181 RESID 224 (L): 2.658 0.084 -1.328 -1.022 0.360 0.232 RESID 225 (E): 1.063 0.044 -0.871 -1.581 0.461 -0.169 RESID 226 (S): 0.987 -0.138 -0.344 -0.421 -0.139 -0.022 RESID 227 (A): 1.740 -0.051 -0.389 -1.316 0.241 0.088 RESID 228 (R): 0.875 -0.014 -0.841 -1.204 0.456 -0.102 RESID 229 (L): 3.572 -0.166 -0.397 -1.208 0.908 0.500 RESID 230 (A): 0.894 0.160 -0.637 -1.242 0.785 0.402 RESID 231 (S): 0.105 0.085 -1.358 -1.599 0.382 0.018 RESID 232 (A): 2.897 -0.159 -1.177 -1.252 0.166 0.356 RESID 233 (A): 2.602 -0.137 -0.289 0.029 0.368 0.236 RESID 234 (R): -0.134 0.070 ----- -0.876 0.088 -0.100 RESID 236 (N): ----- 0.023 ----- -0.558 0.314 ----- RESID 239 (A): 0.874 0.051 -0.127 -0.430 0.340 -0.145 RESID 240 (N): 0.573 0.028 -0.148 -0.952 -0.152 -0.303 RESID 241 (Q): 3.765 -0.133 0.343 0.224 0.858 0.510 RESID 242 (T): -0.272 -0.280 -0.982 -0.519 0.045 0.573 RESID 243 (N): 0.531 -0.090 0.654 -0.282 -0.388 0.427 RESID 244 (E): 0.026 0.031 0.120 -0.753 -0.133 -0.059 RESID 245 (A): 0.591 0.021 -0.261 0.256 -0.379 0.459 RESID 246 (L): -2.174 0.006 0.422 0.147 0.011 -0.099 RESID 247 (R): 3.793 -0.081 0.197 0.587 0.325 0.052 RESID 248 (R): 0.148 -0.082 -0.121 -0.186 0.004 0.186 RESID 249 (L): -1.472 -0.115 0.073 -0.036 0.307 -0.243 RESID 250 (T): -0.204 -0.240 2.485 1.025 -0.183 0.037 RESID 251 (Q): 5.216 -0.213 -0.347 0.920 -0.290 0.401 RESID 252 (E): -0.378 -0.014 -0.713 -0.685 -0.783 -0.155 RESID 253 (G): 0.462 ----- 0.833 0.881 ----- -0.148 RESID 254 (V): -2.729 -0.412 0.396 0.456 -0.156 -0.650 RESID 255 (D): -1.428 -0.137 -1.084 -0.659 -3.087 -0.192 RESID 256 (M): 4.283 0.168 0.255 -3.041 -1.579 -0.174 RESID 257 (E): 1.869 0.152 -0.161 -0.397 -0.357 -0.079 RESID 258 (R): 3.899 -0.172 0.657 0.974 -0.320 -0.026 RESID 259 (L): -1.510 -0.105 0.019 0.184 -0.923 -0.039 RESID 260 (R): 2.017 -0.213 0.913 1.216 -0.318 0.050 RESID 261 (T): 0.576 -0.205 0.744 -0.654 0.338 0.533 RESID 262 (S): 2.152 -0.277 0.263 2.366 -0.001 0.647 RESID 263 (L): 1.563 -0.280 -0.261 1.499 0.331 0.710 RESID 264 (G): -0.683 ----- 0.046 0.656 ----- -0.404 RESID 265 (R): -2.544 -0.072 0.289 0.317 0.380 -0.413 RESID 266 (Y): 1.027 ----- ----- ----- 0.567 0.240 RESID 267 (I): ----- -0.142 ----- 1.152 -0.263 ----- RESID 270 (L): ----- 0.125 0.870 -0.322 1.533 ----- RESID 271 (E): 6.985 ----- ----- ----- ----- -0.260 RESID 272 (P): ----- -0.554 ----- -0.492 0.411 ----- RESID 273 (L): ----- -0.211 ----- 0.088 1.611 ----- RESID 274 (P): ----- 0.027 ----- -0.529 0.389 ----- RESID 275 (P): ----- -0.319 -0.312 0.262 0.327 ----- RESID 276 (D): -4.993 -0.190 0.441 -1.743 -1.183 0.056 RESID 277 (L): 1.344 0.093 -0.649 -0.959 0.183 -0.381 RESID 278 (R): 0.360 -0.230 -0.566 0.585 -0.987 -0.086 RESID 279 (R): -1.618 -0.127 0.268 -0.208 0.158 -0.127 RESID 280 (A): -1.321 -0.059 1.031 0.036 -1.288 -0.195 RESID 281 (L): -0.449 0.035 -0.580 0.145 -1.302 0.129 RESID 282 (E): 1.435 -0.217 2.173 0.453 -0.059 0.060 RESID 283 (S): 1.547 -0.070 -1.301 0.558 -0.075 0.473 RESID 284 (V): -6.255 0.694 -1.855 -3.917 -1.034 -0.357 RESID 285 (G): 0.898 ----- -0.065 1.474 ----- -0.256 RESID 286 (I): -0.240 -0.119 -1.680 -1.982 -1.228 -0.043 RESID 287 (N): -2.741 -0.120 ----- -0.620 -1.675 -0.422 RESID 288 (P): ----- 0.299 -1.638 -1.221 -0.170 ----- RESID 289 (F): 3.244 -0.068 -1.027 -0.178 1.582 0.147 RESID 290 (I): -1.733 -0.356 ----- 1.044 -0.966 -0.188 RESID 291 (P): ----- -0.479 -0.764 0.760 -0.336 ----- RESID 292 (E): -0.276 -0.002 -0.938 -1.164 0.601 -0.310 RESID 293 (E): -1.336 0.006 -1.400 -1.734 0.881 -0.625 RESID 294 (L): 2.171 -0.182 -0.216 0.171 -0.558 0.324 RESID 295 (S): 3.187 0.197 0.192 -1.199 2.356 0.111 RESID 296 (L): 8.749 0.750 0.981 -0.259 3.756 -0.174 RESID 297 (V): 0.473 -0.019 -1.888 -2.185 -0.065 0.481 RESID 298 (D): 1.823 -0.200 -0.299 0.730 0.959 -0.190 RESID 299 (H): 5.902 -0.409 ----- 3.521 2.187 -0.050 RESID 300 (P): ----- -0.023 ----- 1.026 0.726 ----- RESID 301 (V): ----- -0.162 0.200 3.037 0.914 ----- RESID 302 (L): -0.928 0.262 1.760 -0.503 -1.097 0.087 RESID 303 (N): 2.723 -0.004 0.194 0.139 0.142 0.169 RESID 304 (F): 0.349 -0.096 -1.111 0.334 0.303 0.654 RESID 305 (S): -1.661 -0.146 0.310 -0.155 0.176 0.097 RESID 306 (A): -1.033 0.111 1.013 0.048 -0.274 -0.002 RESID 307 (A): 1.026 -0.140 0.625 0.117 0.398 -0.025 RESID 308 (L): 1.886 -0.144 -0.064 0.010 -0.339 0.772 RESID 309 (N): 0.155 -0.201 0.391 0.636 0.261 -0.142 RESID 310 (R): 0.667 -0.098 0.577 0.614 0.181 -0.053 RESID 311 (M): -0.325 -0.126 0.759 -0.098 -0.065 0.275 RESID 312 (L): 0.297 -0.013 -0.196 -0.717 -0.195 0.216 RESID 313 (A): 2.291 -0.146 0.401 0.018 -0.097 -0.125 RESID 314 (S): -0.766 -0.093 -1.362 -1.005 -0.158 -0.088 RESID 315 (R): 0.997 0.083 -0.631 -1.674 -0.227 -0.052 RESID 316 (Q): 3.207 -0.246 0.144 0.905 -1.161 0.298 RESID 317 (T): -1.088 -0.177 -1.100 0.264 2.215 -0.578 RESID 318 (T): 1.547 0.099 ----- -0.740 1.102 0.073 RESID 319 (T): ----- 0.319 -0.690 -0.762 0.370 ----- DATA CS_STAT_INFO N RMS: 2.476 ppm Count: 80 Average Difference: -0.795 +/- 2.360 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 94 Average Difference: 0.056 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.865 ppm Count: 80 Average Difference: 0.154 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 91 Average Difference: 0.170 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 0.929 ppm Count: 89 Average Difference: -0.084 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.312 ppm Count: 80 Average Difference: -0.033 +/- 0.312 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.423 -0.167 RESID 222 (L): C 176.864 176.864 176.953 -0.089 RESID 222 (L): CA 55.050 55.050 55.561 -0.511 RESID 222 (L): CB 42.680 42.680 42.585 0.095 RESID 223 (D): N 121.722 121.722 122.391 -0.669 RESID 223 (D): HA 4.513 4.513 4.682 -0.169 RESID 223 (D): C 176.282 176.282 177.157 -0.875 RESID 223 (D): CA 54.020 54.020 55.231 -1.211 RESID 223 (D): CB 40.810 40.810 41.263 -0.453 RESID 223 (D): H 8.410 8.410 8.562 -0.152 RESID 224 (L): N 122.932 122.932 120.674 2.258 RESID 224 (L): HA 4.129 4.129 3.923 0.206 RESID 224 (L): C 176.942 176.942 178.565 -1.623 RESID 224 (L): CA 56.060 56.060 57.864 -1.804 RESID 224 (L): CB 42.040 42.040 41.485 0.555 RESID 224 (L): H 8.234 8.234 8.009 0.225 RESID 225 (E): N 120.486 120.486 116.858 3.628 RESID 225 (E): HA 4.112 4.112 4.006 0.106 RESID 225 (E): C 177.905 177.905 179.298 -1.393 RESID 225 (E): CA 57.800 57.800 59.226 -1.426 RESID 225 (E): CB 29.460 29.460 28.688 0.772 RESID 225 (E): H 8.335 8.335 8.483 -0.148 RESID 226 (S): N 115.684 115.684 114.958 0.726 RESID 226 (S): HA 4.163 4.163 4.396 -0.233 RESID 226 (S): C 175.778 175.778 176.409 -0.631 RESID 226 (S): CA 60.230 60.230 60.512 -0.282 RESID 226 (S): CB 62.810 62.810 63.032 -0.222 RESID 226 (S): H 8.130 8.130 7.741 0.389 RESID 227 (A): N 125.102 125.102 123.804 1.298 RESID 227 (A): HA 4.163 4.163 4.278 -0.115 RESID 227 (A): C 178.823 178.823 179.335 -0.512 RESID 227 (A): CA 53.480 53.480 54.712 -1.232 RESID 227 (A): CB 18.770 18.770 18.623 0.147 RESID 227 (A): H 8.022 8.022 8.427 -0.405 RESID 228 (R): N 119.632 119.632 118.611 1.021 RESID 228 (R): HA 4.095 4.095 4.079 0.016 RESID 228 (R): C 177.692 177.692 178.431 -0.739 RESID 228 (R): CA 57.810 57.810 59.098 -1.288 RESID 228 (R): CB 30.250 30.250 29.796 0.454 RESID 228 (R): H 7.973 7.973 8.152 -0.179 RESID 229 (L): N 121.571 121.571 117.715 3.856 RESID 229 (L): HA 4.139 4.139 4.363 -0.224 RESID 229 (L): C 178.207 178.207 178.682 -0.475 RESID 229 (L): CA 56.370 56.370 57.465 -1.095 RESID 229 (L): CB 41.910 41.910 41.120 0.790 RESID 229 (L): H 7.973 7.973 7.599 0.374 RESID 230 (A): N 123.457 123.457 121.732 1.725 RESID 230 (A): HA 4.163 4.163 4.052 0.111 RESID 230 (A): C 178.767 178.767 179.747 -0.980 RESID 230 (A): CA 53.750 53.750 54.901 -1.151 RESID 230 (A): CB 18.930 18.930 18.022 0.908 RESID 230 (A): H 8.033 8.033 7.698 0.335 RESID 231 (S): N 113.967 113.967 114.116 -0.149 RESID 231 (S): HA 4.223 4.223 4.123 0.100 RESID 231 (S): C 175.129 175.129 175.938 -0.809 RESID 231 (S): CA 59.200 59.200 60.782 -1.582 RESID 231 (S): CB 63.420 63.420 63.227 0.193 RESID 231 (S): H 7.993 7.993 7.972 0.021 RESID 232 (A): N 124.915 124.915 121.794 3.121 RESID 232 (A): HA 4.161 4.161 4.307 -0.146 RESID 232 (A): C 177.994 177.994 179.075 -1.081 RESID 232 (A): CA 53.580 53.580 53.515 0.065 RESID 232 (A): CB 19.000 19.000 18.295 0.705 RESID 232 (A): H 7.991 7.991 7.718 0.273 RESID 233 (A): N 121.669 121.669 121.144 0.525 RESID 233 (A): HA 4.160 4.160 4.175 -0.015 RESID 233 (A): C 178.229 178.229 177.443 0.786 RESID 233 (A): CA 52.820 52.820 52.614 0.206 RESID 233 (A): CB 18.710 18.710 19.168 -0.458 RESID 233 (A): H 7.905 7.905 7.358 0.547 RESID 234 (R): N 119.036 119.036 116.181 2.855 RESID 234 (R): HA 4.136 4.136 3.969 0.167 RESID 234 (R): CA 56.680 56.680 56.651 0.029 RESID 234 (R): CB 30.300 30.300 27.288 3.012 RESID 234 (R): H 7.919 7.919 7.654 0.265 RESID 236 (N): HA 4.564 4.564 4.503 0.061 RESID 236 (N): CA 53.300 53.300 53.635 -0.335 RESID 236 (N): CB 38.760 38.760 37.309 1.451 RESID 239 (A): N 125.624 125.624 123.178 2.446 RESID 239 (A): HA 4.168 4.168 4.209 -0.041 RESID 239 (A): C 178.666 178.666 178.946 -0.280 RESID 239 (A): CA 53.790 53.790 53.602 0.188 RESID 239 (A): CB 18.420 18.420 18.640 -0.220 RESID 239 (A): H 8.377 8.377 8.428 -0.051 RESID 240 (N): N 117.059 117.059 118.115 -1.056 RESID 240 (N): HA 4.497 4.497 4.358 0.139 RESID 240 (N): C 176.920 176.920 176.920 0.000 RESID 240 (N): CA 55.100 55.100 56.336 -1.236 RESID 240 (N): CB 38.200 38.200 38.485 -0.285 RESID 240 (N): H 8.260 8.260 8.079 0.181 RESID 241 (Q): N 120.699 120.699 119.012 1.687 RESID 241 (Q): HA 4.081 4.081 4.139 -0.058 RESID 241 (Q): C 178.565 178.565 178.375 0.190 RESID 241 (Q): CA 58.480 58.480 58.926 -0.446 RESID 241 (Q): CB 28.580 28.580 28.635 -0.055 RESID 241 (Q): H 8.251 8.251 7.883 0.368 RESID 242 (T): N 117.752 117.752 116.845 0.907 RESID 242 (T): HA 3.908 3.908 4.166 -0.258 RESID 242 (T): C 175.330 175.330 176.641 -1.311 RESID 242 (T): CA 66.630 66.630 66.911 -0.281 RESID 242 (T): CB 68.500 68.500 68.535 -0.035 RESID 242 (T): H 8.216 8.216 8.124 0.092 RESID 243 (N): N 119.988 119.988 119.895 0.093 RESID 243 (N): HA 4.350 4.350 4.427 -0.077 RESID 243 (N): C 178.028 178.028 177.283 0.745 RESID 243 (N): CA 56.220 56.220 56.373 -0.153 RESID 243 (N): CB 38.000 38.000 38.583 -0.583 RESID 243 (N): H 8.288 8.288 7.772 0.516 RESID 244 (E): N 121.438 121.438 121.164 0.274 RESID 244 (E): HA 4.117 4.117 4.023 0.094 RESID 244 (E): C 178.218 178.218 178.141 0.077 RESID 244 (E): CA 58.720 58.720 59.452 -0.732 RESID 244 (E): CB 29.250 29.250 29.359 -0.109 RESID 244 (E): H 8.210 8.210 8.504 -0.294 RESID 245 (A): N 122.967 122.967 121.979 0.988 RESID 245 (A): HA 4.047 4.047 4.019 0.028 RESID 245 (A): C 179.483 179.483 179.696 -0.213 RESID 245 (A): CA 55.630 55.630 55.333 0.297 RESID 245 (A): CB 18.150 18.150 18.483 -0.333 RESID 245 (A): H 7.991 7.991 7.510 0.481 RESID 246 (L): N 116.564 116.564 118.839 -2.275 RESID 246 (L): HA 3.920 3.920 3.932 -0.012 RESID 246 (L): C 179.673 179.673 179.327 0.346 RESID 246 (L): CA 58.090 58.090 57.929 0.161 RESID 246 (L): CB 41.550 41.550 41.575 -0.025 RESID 246 (L): H 8.094 8.094 7.963 0.131 RESID 247 (R): N 121.313 121.313 117.352 3.961 RESID 247 (R): HA 3.932 3.932 4.027 -0.095 RESID 247 (R): C 178.979 178.979 178.842 0.137 RESID 247 (R): CA 59.720 59.720 58.963 0.757 RESID 247 (R): CB 30.100 30.100 29.661 0.439 RESID 247 (R): H 8.065 8.065 7.914 0.151 RESID 248 (R): N 120.157 120.157 120.130 0.027 RESID 248 (R): HA 3.934 3.934 4.040 -0.106 RESID 248 (R): C 178.811 178.811 179.056 -0.245 RESID 248 (R): CA 59.470 59.470 59.369 0.101 RESID 248 (R): CB 30.100 30.100 30.000 0.100 RESID 248 (R): H 8.394 8.394 8.149 0.245 RESID 249 (L): N 117.791 117.791 118.704 -0.913 RESID 249 (L): HA 3.899 3.899 4.166 -0.267 RESID 249 (L): C 178.722 178.722 178.808 -0.086 RESID 249 (L): CA 57.930 57.930 57.594 0.336 RESID 249 (L): CB 41.670 41.670 41.473 0.197 RESID 249 (L): H 8.216 8.216 8.283 -0.067 RESID 250 (T): N 114.180 114.180 114.751 -0.571 RESID 250 (T): HA 3.995 3.995 4.341 -0.346 RESID 250 (T): C 178.990 178.990 176.580 2.410 RESID 250 (T): CA 66.700 66.700 65.584 1.116 RESID 250 (T): CB 68.670 68.670 68.858 -0.188 RESID 250 (T): H 7.837 7.837 7.733 0.104 RESID 251 (Q): N 123.351 123.351 118.248 5.103 RESID 251 (Q): HA 4.000 4.000 4.233 -0.233 RESID 251 (Q): C 177.658 177.658 177.768 -0.110 RESID 251 (Q): CA 58.420 58.420 57.387 1.033 RESID 251 (Q): CB 28.430 28.430 28.554 -0.124 RESID 251 (Q): H 8.213 8.213 7.733 0.480 RESID 252 (E): N 117.329 117.329 117.245 0.084 RESID 252 (E): HA 4.172 4.172 4.204 -0.032 RESID 252 (E): C 176.964 176.964 177.687 -0.723 RESID 252 (E): CA 56.490 56.490 57.229 -0.739 RESID 252 (E): CB 29.430 29.430 30.058 -0.628 RESID 252 (E): H 7.880 7.880 8.012 -0.132 RESID 253 (G): N 106.318 106.318 107.392 -1.074 RESID 253 (G): C 174.838 174.838 174.025 0.813 RESID 253 (G): CA 45.670 45.670 44.506 1.164 RESID 253 (G): H 7.658 7.658 7.623 0.035 RESID 254 (V): N 121.793 121.793 123.196 -1.403 RESID 254 (V): HA 3.540 3.540 4.133 -0.593 RESID 254 (V): C 175.039 175.039 175.038 0.001 RESID 254 (V): CA 63.390 63.390 62.117 1.272 RESID 254 (V): CB 31.680 31.680 32.281 -0.601 RESID 254 (V): H 7.388 7.388 8.058 -0.670 RESID 255 (D): N 125.624 125.624 128.317 -2.693 RESID 255 (D): HA 4.480 4.480 4.773 -0.293 RESID 255 (D): C 176.248 176.248 177.286 -1.038 RESID 255 (D): CA 53.500 53.500 54.503 -1.003 RESID 255 (D): CB 40.080 40.080 42.974 -2.894 RESID 255 (D): H 8.388 8.388 8.772 -0.384 RESID 256 (M): N 127.494 127.494 122.329 5.165 RESID 256 (M): HA 4.304 4.304 4.096 0.208 RESID 256 (M): C 178.576 178.576 178.181 0.395 RESID 256 (M): CA 56.190 56.190 59.897 -3.707 RESID 256 (M): CB 30.870 30.870 32.146 -1.276 RESID 256 (M): H 8.491 8.491 8.794 -0.303 RESID 257 (E): N 120.486 120.486 119.203 1.283 RESID 257 (E): HA 4.139 4.139 4.141 -0.002 RESID 257 (E): C 178.990 178.990 178.751 0.239 RESID 257 (E): CA 58.930 58.930 59.443 -0.513 RESID 257 (E): CB 29.020 29.020 29.043 -0.023 RESID 257 (E): H 8.029 8.029 8.816 -0.787 RESID 258 (R): N 122.950 122.950 119.252 3.698 RESID 258 (R): HA 4.004 4.004 4.161 -0.157 RESID 258 (R): C 179.617 179.617 178.875 0.742 RESID 258 (R): CA 58.650 58.650 58.273 0.377 RESID 258 (R): CB 29.320 29.320 29.272 0.048 RESID 258 (R): H 7.819 7.819 8.324 -0.505 RESID 259 (L): N 120.727 120.727 121.978 -1.251 RESID 259 (L): HA 3.997 3.997 4.103 -0.106 RESID 259 (L): C 178.408 178.408 178.535 -0.127 RESID 259 (L): CA 58.290 58.290 58.138 0.152 RESID 259 (L): CB 40.720 40.720 41.683 -0.963 RESID 259 (L): H 8.372 8.372 8.416 -0.044 RESID 260 (R): N 120.494 120.494 118.417 2.077 RESID 260 (R): HA 3.803 3.803 4.068 -0.265 RESID 260 (R): C 179.561 179.561 178.814 0.747 RESID 260 (R): CA 60.510 60.510 59.144 1.366 RESID 260 (R): CB 29.300 29.300 29.656 -0.356 RESID 260 (R): H 8.342 8.342 8.182 0.160 RESID 261 (T): N 116.902 116.902 116.235 0.667 RESID 261 (T): HA 3.891 3.891 4.046 -0.155 RESID 261 (T): C 177.647 177.647 176.852 0.795 RESID 261 (T): CA 66.210 66.210 66.925 -0.715 RESID 261 (T): CB 68.600 68.600 68.275 0.325 RESID 261 (T): H 8.530 8.530 8.006 0.524 RESID 262 (S): N 119.054 119.054 117.568 1.486 RESID 262 (S): HA 4.095 4.095 4.291 -0.196 RESID 262 (S): C 177.188 177.188 176.676 0.512 RESID 262 (S): CA 63.230 63.230 61.044 2.186 RESID 262 (S): CB 62.900 62.900 62.748 0.152 RESID 262 (S): H 8.645 8.645 7.993 0.652 RESID 263 (L): N 124.426 124.426 121.900 2.526 RESID 263 (L): HA 4.091 4.091 4.357 -0.266 RESID 263 (L): C 178.442 178.442 178.967 -0.525 RESID 263 (L): CA 58.180 58.180 57.291 0.889 RESID 263 (L): CB 41.650 41.650 41.474 0.177 RESID 263 (L): H 9.080 9.080 8.310 0.770 RESID 264 (G): N 106.114 106.114 105.964 0.150 RESID 264 (G): C 176.069 176.069 176.145 -0.076 RESID 264 (G): CA 47.700 47.700 46.870 0.830 RESID 264 (G): H 7.999 7.999 8.300 -0.301 RESID 265 (R): N 119.392 119.392 122.268 -2.876 RESID 265 (R): HA 4.091 4.091 4.004 0.087 RESID 265 (R): C 178.532 178.532 178.370 0.162 RESID 265 (R): CA 58.990 58.990 59.519 -0.529 RESID 265 (R): CB 30.530 30.530 30.182 0.348 RESID 265 (R): H 7.588 7.588 7.771 -0.183 RESID 266 (Y): N 122.734 122.734 119.694 3.040 RESID 266 (Y): CB 38.920 38.920 38.405 0.515 RESID 266 (Y): H 8.043 8.043 7.529 0.514 RESID 267 (I): HA 3.241 3.241 3.780 -0.539 RESID 267 (I): CA 65.030 65.030 62.973 2.057 RESID 267 (I): CB 38.060 38.060 38.730 -0.670 RESID 270 (L): HA 4.257 4.257 4.222 0.035 RESID 270 (L): C 176.483 176.483 177.213 -0.730 RESID 270 (L): CA 55.480 55.480 55.822 -0.342 RESID 270 (L): CB 42.590 42.590 41.890 0.700 RESID 271 (E): N 126.436 126.436 118.873 7.563 RESID 271 (E): H 7.838 7.838 8.026 -0.188 RESID 272 (P): HA 4.192 4.192 4.606 -0.414 RESID 272 (P): CA 62.950 62.950 62.481 0.469 RESID 272 (P): CB 32.070 32.070 32.803 -0.733 RESID 273 (L): HA 4.341 4.341 4.728 -0.387 RESID 273 (L): CA 52.770 52.770 51.587 1.183 RESID 273 (L): CB 42.170 42.170 40.784 1.386 RESID 274 (P): HA 4.655 4.655 4.709 -0.054 RESID 274 (P): CA 61.260 61.260 61.569 -0.310 RESID 274 (P): CB 31.690 31.690 31.072 0.618 RESID 275 (P): HA 4.009 4.009 4.261 -0.252 RESID 275 (P): C 178.162 178.162 178.345 -0.183 RESID 275 (P): CA 65.720 65.720 65.220 0.500 RESID 275 (P): CB 32.200 32.200 31.889 0.311 RESID 276 (D): N 114.447 114.447 118.503 -4.056 RESID 276 (D): HA 4.180 4.180 4.439 -0.259 RESID 276 (D): C 178.655 178.655 177.933 0.722 RESID 276 (D): CA 56.420 56.420 57.542 -1.123 RESID 276 (D): CB 39.050 39.050 40.981 -1.931 RESID 276 (D): H 8.613 8.613 8.647 -0.034 RESID 277 (L): N 121.135 121.135 120.205 0.930 RESID 277 (L): HA 4.161 4.161 4.211 -0.050 RESID 277 (L): C 178.073 178.073 179.012 -0.939 RESID 277 (L): CA 56.440 56.440 56.519 -0.079 RESID 277 (L): CB 41.370 41.370 41.284 0.086 RESID 277 (L): H 7.165 7.165 7.639 -0.474 RESID 278 (R): N 120.370 120.370 120.719 -0.349 RESID 278 (R): HA 3.526 3.526 3.933 -0.407 RESID 278 (R): C 177.804 177.804 178.110 -0.306 RESID 278 (R): CA 60.740 60.740 60.257 0.483 RESID 278 (R): CB 29.510 29.510 30.523 -1.013 RESID 278 (R): H 7.920 7.920 8.068 -0.148 RESID 279 (R): N 116.422 116.422 119.180 -2.758 RESID 279 (R): HA 4.004 4.004 4.050 -0.046 RESID 279 (R): C 178.935 178.935 178.465 0.470 RESID 279 (R): CA 58.570 58.570 58.920 -0.350 RESID 279 (R): CB 29.850 29.850 29.531 0.319 RESID 279 (R): H 7.866 7.866 8.068 -0.202 RESID 280 (A): N 122.185 122.185 123.333 -1.148 RESID 280 (A): HA 4.019 4.019 4.317 -0.298 RESID 280 (A): C 180.524 180.524 179.704 0.820 RESID 280 (A): CA 54.880 54.880 54.670 0.210 RESID 280 (A): CB 17.110 17.110 18.411 -1.301 RESID 280 (A): H 7.585 7.585 7.637 -0.052 RESID 281 (L): N 118.396 118.396 118.391 0.005 RESID 281 (L): HA 3.685 3.685 3.611 0.074 RESID 281 (L): C 178.744 178.744 179.296 -0.552 RESID 281 (L): CA 57.980 57.980 57.712 0.268 RESID 281 (L): CB 40.260 40.260 41.651 -1.391 RESID 281 (L): H 7.871 7.871 7.666 0.205 RESID 282 (E): N 119.339 119.339 117.769 1.570 RESID 282 (E): HA 3.798 3.798 4.050 -0.252 RESID 282 (E): C 181.453 181.453 179.233 2.220 RESID 282 (E): CA 59.520 59.520 58.868 0.652 RESID 282 (E): CB 29.300 29.300 29.430 -0.130 RESID 282 (E): H 8.144 8.144 8.013 0.131 RESID 283 (S): N 115.959 115.959 114.958 1.001 RESID 283 (S): HA 4.208 4.208 4.252 -0.044 RESID 283 (S): C 175.353 175.353 176.017 -0.664 RESID 283 (S): CA 61.420 61.420 60.943 0.477 RESID 283 (S): CB 62.680 62.680 63.056 -0.376 RESID 283 (S): H 8.221 8.221 7.864 0.357 RESID 284 (V): N 112.019 112.019 119.277 -7.258 RESID 284 (V): HA 4.569 4.569 3.952 0.617 RESID 284 (V): C 175.520 175.520 177.010 -1.490 RESID 284 (V): CA 60.210 60.210 64.183 -3.973 RESID 284 (V): CB 30.920 30.920 32.192 -1.272 RESID 284 (V): H 7.161 7.161 7.484 -0.323 RESID 285 (G): N 107.563 107.563 105.299 2.264 RESID 285 (G): C 173.987 173.987 174.153 -0.166 RESID 285 (G): CA 46.030 46.030 44.759 1.271 RESID 285 (G): H 7.569 7.569 7.711 -0.142 RESID 286 (I): N 122.078 122.078 122.965 -0.887 RESID 286 (I): HA 3.915 3.915 3.909 0.006 RESID 286 (I): C 173.103 173.103 174.936 -1.833 RESID 286 (I): CA 58.740 58.740 61.368 -2.628 RESID 286 (I): CB 37.080 37.080 37.879 -0.799 RESID 286 (I): H 7.763 7.763 7.796 -0.033 RESID 287 (N): N 124.693 124.693 127.679 -2.986 RESID 287 (N): HA 4.718 4.718 4.805 -0.087 RESID 287 (N): CA 50.100 50.100 51.132 -1.032 RESID 287 (N): CB 38.440 38.440 40.067 -1.627 RESID 287 (N): H 8.158 8.158 8.519 -0.361 RESID 288 (P): HA 4.194 4.194 4.130 0.064 RESID 288 (P): C 175.039 175.039 176.792 -1.753 RESID 288 (P): CA 62.930 62.930 63.956 -1.026 RESID 288 (P): CB 31.450 31.450 31.945 -0.495 RESID 289 (F): N 120.797 120.797 118.009 2.788 RESID 289 (F): HA 4.554 4.554 4.545 0.009 RESID 289 (F): C 174.591 174.591 175.946 -1.355 RESID 289 (F): CA 57.910 57.910 57.844 0.066 RESID 289 (F): CB 39.960 39.960 38.139 1.821 RESID 289 (F): H 7.737 7.737 7.596 0.141 RESID 290 (I): N 124.604 124.604 125.649 -1.045 RESID 290 (I): HA 4.158 4.158 4.563 -0.405 RESID 290 (I): CA 58.000 58.000 57.677 0.323 RESID 290 (I): CB 38.920 38.920 39.433 -0.513 RESID 290 (I): H 7.871 7.871 8.480 -0.609 RESID 291 (P): HA 4.192 4.192 4.579 -0.387 RESID 291 (P): C 176.640 176.640 177.571 -0.931 RESID 291 (P): CA 62.960 62.960 62.441 0.519 RESID 291 (P): CB 32.270 32.270 32.506 -0.236 RESID 292 (E): N 119.552 119.552 120.721 -1.169 RESID 292 (E): HA 3.975 3.975 4.002 -0.027 RESID 292 (E): C 176.920 176.920 177.932 -1.012 RESID 292 (E): CA 57.640 57.640 58.964 -1.324 RESID 292 (E): CB 29.560 29.560 28.535 1.024 RESID 292 (E): H 8.505 8.505 8.890 -0.385 RESID 293 (E): N 117.664 117.664 118.812 -1.148 RESID 293 (E): HA 4.173 4.173 4.154 0.019 RESID 293 (E): C 176.181 176.181 177.771 -1.590 RESID 293 (E): CA 56.740 56.740 58.583 -1.843 RESID 293 (E): CB 29.920 29.920 28.924 0.996 RESID 293 (E): H 8.145 8.145 8.762 -0.617 RESID 294 (L): N 121.251 121.251 119.001 2.250 RESID 294 (L): HA 4.155 4.155 4.365 -0.210 RESID 294 (L): C 176.785 176.785 176.775 0.010 RESID 294 (L): CA 55.430 55.430 55.041 0.389 RESID 294 (L): CB 42.040 42.040 42.493 -0.453 RESID 294 (L): H 7.874 7.874 7.597 0.277 RESID 295 (S): N 115.034 115.034 111.775 3.259 RESID 295 (S): HA 4.329 4.329 4.144 0.185 RESID 295 (S): C 174.558 174.558 174.374 0.184 RESID 295 (S): CA 58.150 58.150 59.530 -1.380 RESID 295 (S): CB 63.520 63.520 61.311 2.209 RESID 295 (S): H 8.073 8.073 7.907 0.166 RESID 296 (L): N 123.661 123.661 114.356 9.305 RESID 296 (L): HA 4.302 4.302 3.527 0.775 RESID 296 (L): C 176.920 176.920 175.825 1.095 RESID 296 (L): CA 55.230 55.230 55.648 -0.418 RESID 296 (L): CB 42.490 42.490 39.161 3.329 RESID 296 (L): H 7.993 7.993 8.140 -0.147 RESID 297 (V): N 118.129 118.129 117.923 0.206 RESID 297 (V): HA 3.906 3.906 4.048 -0.142 RESID 297 (V): C 175.688 175.688 177.430 -1.742 RESID 297 (V): CA 62.810 62.810 65.322 -2.512 RESID 297 (V): CB 32.310 32.310 32.450 -0.140 RESID 297 (V): H 7.778 7.778 7.598 0.180 RESID 298 (D): N 121.455 121.455 119.502 1.953 RESID 298 (D): HA 4.574 4.574 4.669 -0.095 RESID 298 (D): C 175.017 175.017 175.462 -0.445 RESID 298 (D): CA 53.950 53.950 54.132 -0.182 RESID 298 (D): CB 40.950 40.950 40.865 0.085 RESID 298 (D): H 8.175 8.175 7.856 0.319 RESID 299 (H): N 122.309 122.309 114.551 7.758 RESID 299 (H): HA 4.576 4.576 4.831 -0.255 RESID 299 (H): CA 56.230 56.230 52.743 3.487 RESID 299 (H): CB 32.730 32.730 30.403 2.327 RESID 299 (H): H 7.869 7.869 7.941 -0.072 RESID 300 (P): HA 4.288 4.288 4.243 0.045 RESID 300 (P): CA 65.570 65.570 65.005 0.565 RESID 300 (P): CB 32.610 32.610 31.825 0.785 RESID 301 (V): HA 3.687 3.687 3.764 -0.077 RESID 301 (V): C 177.457 177.457 177.454 0.003 RESID 301 (V): CA 66.340 66.340 64.826 1.514 RESID 301 (V): CB 31.250 31.250 30.957 0.293 RESID 302 (L): N 121.989 121.989 121.787 0.202 RESID 302 (L): HA 4.102 4.102 3.714 0.388 RESID 302 (L): C 179.953 179.953 177.994 1.959 RESID 302 (L): CA 57.890 57.890 58.398 -0.508 RESID 302 (L): CB 40.690 40.690 41.696 -1.006 RESID 302 (L): H 7.441 7.441 7.112 0.329 RESID 303 (N): N 119.534 119.534 117.070 2.464 RESID 303 (N): HA 4.403 4.403 4.407 -0.004 RESID 303 (N): C 178.028 178.028 177.824 0.204 RESID 303 (N): CA 56.270 56.270 56.136 0.134 RESID 303 (N): CB 38.260 38.260 38.262 -0.002 RESID 303 (N): H 8.263 8.263 7.766 0.497 RESID 304 (F): N 121.562 121.562 121.958 -0.396 RESID 304 (F): HA 4.007 4.007 4.081 -0.074 RESID 304 (F): C 176.013 176.013 177.021 -1.008 RESID 304 (F): CA 61.860 61.860 61.211 0.650 RESID 304 (F): CB 39.280 39.280 39.073 0.207 RESID 304 (F): H 8.254 8.254 7.695 0.559 RESID 305 (S): N 113.336 113.336 115.088 -1.752 RESID 305 (S): HA 3.800 3.800 3.898 -0.098 RESID 305 (S): C 176.942 176.942 176.779 0.163 RESID 305 (S): CA 61.340 61.340 61.764 -0.424 RESID 305 (S): CB 63.100 63.100 63.033 0.067 RESID 305 (S): H 8.394 8.394 8.272 0.122 RESID 306 (A): N 122.185 122.185 123.392 -1.207 RESID 306 (A): HA 4.100 4.100 4.028 0.072 RESID 306 (A): C 180.211 180.211 179.079 1.132 RESID 306 (A): CA 55.180 55.180 55.035 0.145 RESID 306 (A): CB 17.800 17.800 18.105 -0.305 RESID 306 (A): H 7.969 7.969 7.978 -0.009 RESID 307 (A): N 121.687 121.687 121.015 0.672 RESID 307 (A): HA 3.894 3.894 4.034 -0.140 RESID 307 (A): C 180.188 180.188 179.506 0.682 RESID 307 (A): CA 54.790 54.790 54.682 0.108 RESID 307 (A): CB 18.730 18.730 18.329 0.401 RESID 307 (A): H 7.654 7.654 7.691 -0.037 RESID 308 (L): N 122.140 122.140 120.099 2.041 RESID 308 (L): HA 3.726 3.726 3.855 -0.129 RESID 308 (L): C 177.737 177.737 177.758 -0.021 RESID 308 (L): CA 57.560 57.560 57.691 -0.130 RESID 308 (L): CB 41.140 41.140 41.485 -0.345 RESID 308 (L): H 8.430 8.430 7.785 0.645 RESID 309 (N): N 117.470 117.470 116.792 0.678 RESID 309 (N): HA 4.127 4.127 4.366 -0.239 RESID 309 (N): C 178.061 178.061 177.680 0.381 RESID 309 (N): CA 56.770 56.770 56.064 0.706 RESID 309 (N): CB 38.260 38.260 38.231 0.029 RESID 309 (N): H 8.169 8.169 8.230 -0.061 RESID 310 (R): N 119.250 119.250 119.620 -0.370 RESID 310 (R): HA 3.971 3.971 4.076 -0.105 RESID 310 (R): C 178.666 178.666 178.377 0.289 RESID 310 (R): CA 59.330 59.330 58.502 0.828 RESID 310 (R): CB 30.050 30.050 29.746 0.304 RESID 310 (R): H 7.760 7.760 7.992 -0.232 RESID 311 (M): N 120.530 120.530 121.110 -0.580 RESID 311 (M): HA 3.964 3.964 4.144 -0.180 RESID 311 (M): C 178.834 178.834 178.039 0.795 RESID 311 (M): CA 58.970 58.970 58.989 -0.019 RESID 311 (M): CB 32.570 32.570 32.761 -0.191 RESID 311 (M): H 7.990 7.990 7.670 0.320 RESID 312 (L): N 118.405 118.405 117.536 0.869 RESID 312 (L): HA 4.030 4.030 4.050 -0.020 RESID 312 (L): C 178.699 178.699 179.061 -0.362 RESID 312 (L): CA 56.610 56.610 56.858 -0.248 RESID 312 (L): CB 41.180 41.180 41.356 -0.176 RESID 312 (L): H 7.981 7.981 7.757 0.224 RESID 313 (A): N 122.078 122.078 121.954 0.124 RESID 313 (A): HA 4.168 4.168 4.212 -0.044 RESID 313 (A): C 178.912 178.912 180.107 -1.195 RESID 313 (A): CA 53.950 53.950 54.390 -0.440 RESID 313 (A): CB 18.350 18.350 18.493 -0.143 RESID 313 (A): H 7.765 7.765 7.794 -0.029 RESID 314 (S): N 112.775 112.775 114.066 -1.291 RESID 314 (S): HA 4.329 4.329 4.219 0.110 RESID 314 (S): C 174.770 174.770 176.359 -1.589 RESID 314 (S): CA 59.200 59.200 60.758 -1.558 RESID 314 (S): CB 63.340 63.340 62.996 0.344 RESID 314 (S): H 7.683 7.683 7.863 -0.180 RESID 315 (R): N 121.464 121.464 117.914 3.550 RESID 315 (R): HA 4.244 4.244 4.218 0.026 RESID 315 (R): C 176.338 176.338 176.834 -0.496 RESID 315 (R): CA 56.710 56.710 57.703 -0.993 RESID 315 (R): CB 30.690 30.690 30.728 -0.038 RESID 315 (R): H 7.690 7.690 7.606 0.084 RESID 316 (Q): N 120.424 120.424 116.767 3.657 RESID 316 (Q): HA 4.321 4.321 4.371 -0.050 RESID 316 (Q): C 176.136 176.136 176.152 -0.016 RESID 316 (Q): CA 55.570 55.570 56.754 -1.183 RESID 316 (Q): CB 29.390 29.390 30.273 -0.882 RESID 316 (Q): H 8.111 8.111 7.884 0.227 RESID 317 (T): N 115.248 115.248 114.490 0.758 RESID 317 (T): HA 4.345 4.345 4.451 -0.106 RESID 317 (T): C 174.569 174.569 174.396 0.173 RESID 317 (T): CA 61.590 61.590 60.501 1.089 RESID 317 (T): CB 69.540 69.540 67.718 1.822 RESID 317 (T): H 8.150 8.150 7.797 0.353 RESID 318 (T): N 116.359 116.359 118.907 -2.548 RESID 318 (T): HA 4.389 4.389 4.271 0.118 RESID 318 (T): CA 61.590 61.590 62.398 -0.808 RESID 318 (T): CB 69.800 69.800 68.665 1.135 RESID 318 (T): H 8.148 8.148 7.600 0.548 RESID 319 (T): HA 4.299 4.299 4.348 -0.049 RESID 319 (T): C 173.483 173.483 174.260 -0.777 RESID 319 (T): CA 61.340 61.340 62.445 -1.105 RESID 319 (T): CB 69.590 69.590 68.573 1.017 N HA C CA CB H RESID 223 (D): -0.669 -0.169 -0.875 -1.211 -0.453 -0.152 RESID 224 (L): 2.258 0.206 -1.623 -1.804 0.555 0.225 RESID 225 (E): 3.628 0.106 -1.393 -1.426 0.772 -0.148 RESID 226 (S): 0.726 -0.233 -0.631 -0.282 -0.222 0.389 RESID 227 (A): 1.298 -0.115 -0.512 -1.232 0.147 -0.405 RESID 228 (R): 1.021 0.016 -0.739 -1.288 0.454 -0.179 RESID 229 (L): 3.856 -0.224 -0.475 -1.095 0.790 0.374 RESID 230 (A): 1.725 0.111 -0.980 -1.151 0.908 0.335 RESID 231 (S): -0.149 0.100 -0.809 -1.582 0.193 0.021 RESID 232 (A): 3.121 -0.146 -1.081 0.065 0.705 0.273 RESID 233 (A): 0.525 -0.015 0.786 0.206 -0.458 0.547 RESID 234 (R): 2.855 0.167 ----- 0.029 3.012 0.265 RESID 236 (N): ----- 0.061 ----- -0.335 1.451 ----- RESID 239 (A): 2.446 -0.041 -0.280 0.188 -0.220 -0.051 RESID 240 (N): -1.056 0.139 0.000 -1.236 -0.285 0.181 RESID 241 (Q): 1.687 -0.058 0.190 -0.446 -0.055 0.368 RESID 242 (T): 0.907 -0.258 -1.311 -0.281 -0.035 0.092 RESID 243 (N): 0.093 -0.077 0.745 -0.153 -0.583 0.516 RESID 244 (E): 0.274 0.094 0.077 -0.732 -0.109 -0.294 RESID 245 (A): 0.988 0.028 -0.213 0.297 -0.333 0.481 RESID 246 (L): -2.275 -0.012 0.346 0.161 -0.025 0.131 RESID 247 (R): 3.961 -0.095 0.137 0.757 0.439 0.151 RESID 248 (R): 0.027 -0.106 -0.245 0.101 0.100 0.245 RESID 249 (L): -0.913 -0.267 -0.086 0.336 0.197 -0.067 RESID 250 (T): -0.571 -0.346 2.410 1.116 -0.188 0.104 RESID 251 (Q): 5.103 -0.233 -0.110 1.033 -0.124 0.480 RESID 252 (E): 0.084 -0.032 -0.723 -0.739 -0.628 -0.132 RESID 253 (G): -1.074 ----- 0.813 1.164 ----- 0.035 RESID 254 (V): -1.403 -0.593 0.001 1.272 -0.601 -0.670 RESID 255 (D): -2.693 -0.293 -1.038 -1.003 -2.894 -0.384 RESID 256 (M): 5.165 0.208 0.395 -3.707 -1.276 -0.303 RESID 257 (E): 1.283 -0.002 0.239 -0.513 -0.023 -0.787 RESID 258 (R): 3.698 -0.157 0.742 0.377 0.048 -0.505 RESID 259 (L): -1.251 -0.106 -0.127 0.152 -0.963 -0.044 RESID 260 (R): 2.077 -0.265 0.747 1.366 -0.356 0.160 RESID 261 (T): 0.667 -0.155 0.795 -0.715 0.325 0.524 RESID 262 (S): 1.486 -0.196 0.512 2.186 0.152 0.652 RESID 263 (L): 2.526 -0.266 -0.525 0.889 0.177 0.770 RESID 264 (G): 0.150 ----- -0.076 0.830 ----- -0.301 RESID 265 (R): -2.876 0.087 0.162 -0.529 0.348 -0.183 RESID 266 (Y): 3.040 ----- ----- ----- 0.515 0.514 RESID 267 (I): ----- -0.539 ----- 2.057 -0.670 ----- RESID 270 (L): ----- 0.035 -0.730 -0.342 0.700 ----- RESID 271 (E): 7.563 ----- ----- ----- ----- -0.188 RESID 272 (P): ----- -0.414 ----- 0.469 -0.733 ----- RESID 273 (L): ----- -0.387 ----- 1.183 1.386 ----- RESID 274 (P): ----- -0.054 ----- -0.310 0.618 ----- RESID 275 (P): ----- -0.252 -0.183 0.500 0.311 ----- RESID 276 (D): -4.056 -0.259 0.722 -1.123 -1.931 -0.034 RESID 277 (L): 0.930 -0.050 -0.939 -0.079 0.086 -0.474 RESID 278 (R): -0.349 -0.407 -0.306 0.483 -1.013 -0.148 RESID 279 (R): -2.758 -0.046 0.470 -0.350 0.319 -0.202 RESID 280 (A): -1.148 -0.298 0.820 0.210 -1.301 -0.052 RESID 281 (L): 0.005 0.074 -0.552 0.268 -1.391 0.205 RESID 282 (E): 1.570 -0.252 2.220 0.652 -0.130 0.131 RESID 283 (S): 1.001 -0.044 -0.664 0.477 -0.376 0.357 RESID 284 (V): -7.258 0.617 -1.490 -3.973 -1.272 -0.323 RESID 285 (G): 2.264 ----- -0.166 1.271 ----- -0.142 RESID 286 (I): -0.887 0.006 -1.833 -2.628 -0.799 -0.033 RESID 287 (N): -2.986 -0.087 ----- -1.032 -1.627 -0.361 RESID 288 (P): ----- 0.064 -1.753 -1.026 -0.495 ----- RESID 289 (F): 2.788 0.009 -1.355 0.066 1.821 0.141 RESID 290 (I): -1.045 -0.405 ----- 0.323 -0.513 -0.609 RESID 291 (P): ----- -0.387 -0.931 0.519 -0.236 ----- RESID 292 (E): -1.169 -0.027 -1.012 -1.324 1.024 -0.385 RESID 293 (E): -1.148 0.019 -1.590 -1.843 0.996 -0.617 RESID 294 (L): 2.250 -0.210 0.010 0.389 -0.453 0.277 RESID 295 (S): 3.259 0.185 0.184 -1.380 2.209 0.166 RESID 296 (L): 9.305 0.775 1.095 -0.418 3.329 -0.147 RESID 297 (V): 0.206 -0.142 -1.742 -2.512 -0.140 0.180 RESID 298 (D): 1.953 -0.095 -0.445 -0.182 0.085 0.319 RESID 299 (H): 7.758 -0.255 ----- 3.487 2.327 -0.072 RESID 300 (P): ----- 0.045 ----- 0.565 0.785 ----- RESID 301 (V): ----- -0.077 0.003 1.514 0.293 ----- RESID 302 (L): 0.202 0.388 1.959 -0.508 -1.006 0.329 RESID 303 (N): 2.464 -0.004 0.204 0.134 -0.002 0.497 RESID 304 (F): -0.396 -0.074 -1.008 0.650 0.207 0.559 RESID 305 (S): -1.752 -0.098 0.163 -0.424 0.067 0.122 RESID 306 (A): -1.207 0.072 1.132 0.145 -0.305 -0.009 RESID 307 (A): 0.672 -0.140 0.682 0.108 0.401 -0.037 RESID 308 (L): 2.041 -0.129 -0.021 -0.130 -0.345 0.645 RESID 309 (N): 0.678 -0.239 0.381 0.706 0.029 -0.061 RESID 310 (R): -0.370 -0.105 0.289 0.828 0.304 -0.232 RESID 311 (M): -0.580 -0.180 0.795 -0.019 -0.191 0.320 RESID 312 (L): 0.869 -0.020 -0.362 -0.248 -0.176 0.224 RESID 313 (A): 0.124 -0.044 -1.195 -0.440 -0.143 -0.029 RESID 314 (S): -1.291 0.110 -1.589 -1.558 0.344 -0.180 RESID 315 (R): 3.550 0.026 -0.496 -0.993 -0.038 0.084 RESID 316 (Q): 3.657 -0.050 -0.016 -1.183 -0.882 0.227 RESID 317 (T): 0.758 -0.106 0.173 1.089 1.822 0.353 RESID 318 (T): -2.548 0.118 ----- -0.808 1.135 0.548 RESID 319 (T): ----- -0.049 -0.777 -1.105 1.017 ----- DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 80 Average Difference: -0.833 +/- 2.594 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 94 Average Difference: 0.061 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 80 Average Difference: 0.184 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.162 ppm Count: 91 Average Difference: 0.190 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 0.959 ppm Count: 89 Average Difference: -0.079 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.341 ppm Count: 80 Average Difference: -0.057 +/- 0.339 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.433 -0.177 RESID 222 (L): C 176.864 176.864 177.041 -0.177 RESID 222 (L): CA 55.050 55.050 53.275 1.775 RESID 222 (L): CB 42.680 42.680 40.535 2.145 RESID 223 (D): N 121.722 121.722 120.661 1.061 RESID 223 (D): HA 4.513 4.513 4.393 0.120 RESID 223 (D): C 176.282 176.282 177.291 -1.009 RESID 223 (D): CA 54.020 54.020 55.727 -1.707 RESID 223 (D): CB 40.810 40.810 41.219 -0.409 RESID 223 (D): H 8.410 8.410 7.995 0.415 RESID 224 (L): N 122.932 122.932 121.060 1.872 RESID 224 (L): HA 4.129 4.129 3.867 0.262 RESID 224 (L): C 176.942 176.942 178.850 -1.908 RESID 224 (L): CA 56.060 56.060 57.567 -1.507 RESID 224 (L): CB 42.040 42.040 41.533 0.507 RESID 224 (L): H 8.234 8.234 7.922 0.312 RESID 225 (E): N 120.486 120.486 117.944 2.542 RESID 225 (E): HA 4.112 4.112 3.930 0.182 RESID 225 (E): C 177.905 177.905 179.339 -1.434 RESID 225 (E): CA 57.800 57.800 59.440 -1.640 RESID 225 (E): CB 29.460 29.460 29.127 0.333 RESID 225 (E): H 8.335 8.335 7.752 0.583 RESID 226 (S): N 115.684 115.684 114.993 0.691 RESID 226 (S): HA 4.163 4.163 4.283 -0.120 RESID 226 (S): C 175.778 175.778 176.417 -0.639 RESID 226 (S): CA 60.230 60.230 60.877 -0.647 RESID 226 (S): CB 62.810 62.810 62.864 -0.054 RESID 226 (S): H 8.130 8.130 7.646 0.484 RESID 227 (A): N 125.102 125.102 124.051 1.051 RESID 227 (A): HA 4.163 4.163 4.082 0.081 RESID 227 (A): C 178.823 178.823 179.688 -0.865 RESID 227 (A): CA 53.480 53.480 55.218 -1.738 RESID 227 (A): CB 18.770 18.770 18.549 0.221 RESID 227 (A): H 8.022 8.022 7.997 0.025 RESID 228 (R): N 119.632 119.632 118.047 1.585 RESID 228 (R): HA 4.095 4.095 4.115 -0.020 RESID 228 (R): C 177.692 177.692 178.458 -0.766 RESID 228 (R): CA 57.810 57.810 58.276 -0.466 RESID 228 (R): CB 30.250 30.250 29.533 0.717 RESID 228 (R): H 7.973 7.973 8.097 -0.124 RESID 229 (L): N 121.571 121.571 119.174 2.397 RESID 229 (L): HA 4.139 4.139 4.372 -0.233 RESID 229 (L): C 178.207 178.207 178.697 -0.490 RESID 229 (L): CA 56.370 56.370 57.864 -1.494 RESID 229 (L): CB 41.910 41.910 41.005 0.905 RESID 229 (L): H 7.973 7.973 7.566 0.407 RESID 230 (A): N 123.457 123.457 121.038 2.419 RESID 230 (A): HA 4.163 4.163 4.095 0.068 RESID 230 (A): C 178.767 178.767 179.006 -0.239 RESID 230 (A): CA 53.750 53.750 54.729 -0.979 RESID 230 (A): CB 18.930 18.930 17.951 0.979 RESID 230 (A): H 8.033 8.033 7.887 0.146 RESID 231 (S): N 113.967 113.967 114.018 -0.051 RESID 231 (S): HA 4.223 4.223 4.291 -0.068 RESID 231 (S): C 175.129 175.129 176.354 -1.225 RESID 231 (S): CA 59.200 59.200 60.526 -1.326 RESID 231 (S): CB 63.420 63.420 63.497 -0.077 RESID 231 (S): H 7.993 7.993 7.487 0.505 RESID 232 (A): N 124.915 124.915 123.302 1.613 RESID 232 (A): HA 4.161 4.161 4.121 0.040 RESID 232 (A): C 177.994 177.994 180.071 -2.077 RESID 232 (A): CA 53.580 53.580 54.673 -1.093 RESID 232 (A): CB 19.000 19.000 18.518 0.482 RESID 232 (A): H 7.991 7.991 7.713 0.278 RESID 233 (A): N 121.669 121.669 120.090 1.579 RESID 233 (A): HA 4.160 4.160 4.082 0.078 RESID 233 (A): C 178.229 178.229 177.957 0.272 RESID 233 (A): CA 52.820 52.820 54.345 -1.525 RESID 233 (A): CB 18.710 18.710 18.523 0.187 RESID 233 (A): H 7.905 7.905 7.770 0.135 RESID 234 (R): N 119.036 119.036 115.950 3.086 RESID 234 (R): HA 4.136 4.136 4.283 -0.147 RESID 234 (R): CA 56.680 56.680 56.690 -0.010 RESID 234 (R): CB 30.300 30.300 30.671 -0.371 RESID 234 (R): H 7.919 7.919 8.078 -0.159 RESID 236 (N): HA 4.564 4.564 4.540 0.024 RESID 236 (N): CA 53.300 53.300 53.357 -0.057 RESID 236 (N): CB 38.760 38.760 39.100 -0.340 RESID 239 (A): N 125.624 125.624 124.486 1.138 RESID 239 (A): HA 4.168 4.168 4.147 0.021 RESID 239 (A): C 178.666 178.666 178.795 -0.129 RESID 239 (A): CA 53.790 53.790 54.019 -0.229 RESID 239 (A): CB 18.420 18.420 18.866 -0.446 RESID 239 (A): H 8.377 8.377 8.554 -0.177 RESID 240 (N): N 117.059 117.059 116.995 0.064 RESID 240 (N): HA 4.497 4.497 4.396 0.101 RESID 240 (N): C 176.920 176.920 177.079 -0.159 RESID 240 (N): CA 55.100 55.100 56.254 -1.154 RESID 240 (N): CB 38.200 38.200 38.525 -0.325 RESID 240 (N): H 8.260 8.260 7.850 0.410 RESID 241 (Q): N 120.699 120.699 119.167 1.532 RESID 241 (Q): HA 4.081 4.081 4.291 -0.210 RESID 241 (Q): C 178.565 178.565 178.433 0.132 RESID 241 (Q): CA 58.480 58.480 58.562 -0.082 RESID 241 (Q): CB 28.580 28.580 28.342 0.238 RESID 241 (Q): H 8.251 8.251 7.726 0.525 RESID 242 (T): N 117.752 117.752 117.307 0.445 RESID 242 (T): HA 3.908 3.908 4.167 -0.259 RESID 242 (T): C 175.330 175.330 176.321 -0.991 RESID 242 (T): CA 66.630 66.630 67.410 -0.781 RESID 242 (T): CB 68.500 68.500 68.429 0.071 RESID 242 (T): H 8.216 8.216 7.487 0.729 RESID 243 (N): N 119.988 119.988 119.621 0.367 RESID 243 (N): HA 4.350 4.350 4.416 -0.066 RESID 243 (N): C 178.028 178.028 177.450 0.578 RESID 243 (N): CA 56.220 56.220 56.790 -0.570 RESID 243 (N): CB 38.000 38.000 38.353 -0.353 RESID 243 (N): H 8.288 8.288 8.307 -0.019 RESID 244 (E): N 121.438 121.438 121.447 -0.009 RESID 244 (E): HA 4.117 4.117 4.010 0.107 RESID 244 (E): C 178.218 178.218 178.302 -0.084 RESID 244 (E): CA 58.720 58.720 59.749 -1.030 RESID 244 (E): CB 29.250 29.250 29.636 -0.386 RESID 244 (E): H 8.210 8.210 8.361 -0.151 RESID 245 (A): N 122.967 122.967 121.988 0.979 RESID 245 (A): HA 4.047 4.047 4.059 -0.012 RESID 245 (A): C 179.483 179.483 179.970 -0.487 RESID 245 (A): CA 55.630 55.630 55.189 0.441 RESID 245 (A): CB 18.150 18.150 18.597 -0.447 RESID 245 (A): H 7.991 7.991 7.686 0.305 RESID 246 (L): N 116.564 116.564 119.030 -2.466 RESID 246 (L): HA 3.920 3.920 3.953 -0.033 RESID 246 (L): C 179.673 179.673 179.237 0.436 RESID 246 (L): CA 58.090 58.090 58.028 0.062 RESID 246 (L): CB 41.550 41.550 41.568 -0.018 RESID 246 (L): H 8.094 8.094 8.192 -0.098 RESID 247 (R): N 121.313 121.313 117.503 3.810 RESID 247 (R): HA 3.932 3.932 4.029 -0.097 RESID 247 (R): C 178.979 178.979 178.777 0.202 RESID 247 (R): CA 59.720 59.720 58.753 0.967 RESID 247 (R): CB 30.100 30.100 29.608 0.492 RESID 247 (R): H 8.065 8.065 7.880 0.185 RESID 248 (R): N 120.157 120.157 120.343 -0.186 RESID 248 (R): HA 3.934 3.934 4.072 -0.138 RESID 248 (R): C 178.811 178.811 178.838 -0.027 RESID 248 (R): CA 59.470 59.470 58.875 0.595 RESID 248 (R): CB 30.100 30.100 29.720 0.381 RESID 248 (R): H 8.394 8.394 8.342 0.052 RESID 249 (L): N 117.791 117.791 118.541 -0.750 RESID 249 (L): HA 3.899 3.899 4.030 -0.131 RESID 249 (L): C 178.722 178.722 178.808 -0.086 RESID 249 (L): CA 57.930 57.930 58.066 -0.136 RESID 249 (L): CB 41.670 41.670 40.941 0.729 RESID 249 (L): H 8.216 8.216 8.181 0.035 RESID 250 (T): N 114.180 114.180 114.822 -0.642 RESID 250 (T): HA 3.995 3.995 4.301 -0.306 RESID 250 (T): C 178.990 178.990 176.980 2.010 RESID 250 (T): CA 66.700 66.700 65.917 0.783 RESID 250 (T): CB 68.670 68.670 68.500 0.170 RESID 250 (T): H 7.837 7.837 7.822 0.015 RESID 251 (Q): N 123.351 123.351 118.359 4.992 RESID 251 (Q): HA 4.000 4.000 4.320 -0.320 RESID 251 (Q): C 177.658 177.658 177.677 -0.019 RESID 251 (Q): CA 58.420 58.420 56.795 1.625 RESID 251 (Q): CB 28.430 28.430 28.299 0.131 RESID 251 (Q): H 8.213 8.213 7.790 0.423 RESID 252 (E): N 117.329 117.329 119.787 -2.458 RESID 252 (E): HA 4.172 4.172 4.220 -0.048 RESID 252 (E): C 176.964 176.964 177.340 -0.376 RESID 252 (E): CA 56.490 56.490 57.215 -0.725 RESID 252 (E): CB 29.430 29.430 30.109 -0.679 RESID 252 (E): H 7.880 7.880 7.952 -0.072 RESID 253 (G): N 106.318 106.318 106.385 -0.067 RESID 253 (G): C 174.838 174.838 174.345 0.493 RESID 253 (G): CA 45.670 45.670 44.552 1.118 RESID 253 (G): H 7.658 7.658 7.693 -0.035 RESID 254 (V): N 121.793 121.793 124.065 -2.272 RESID 254 (V): HA 3.540 3.540 4.055 -0.515 RESID 254 (V): C 175.039 175.039 175.508 -0.469 RESID 254 (V): CA 63.390 63.390 61.757 1.633 RESID 254 (V): CB 31.680 31.680 31.118 0.562 RESID 254 (V): H 7.388 7.388 8.057 -0.669 RESID 255 (D): N 125.624 125.624 128.700 -3.076 RESID 255 (D): HA 4.480 4.480 4.581 -0.101 RESID 255 (D): C 176.248 176.248 177.625 -1.377 RESID 255 (D): CA 53.500 53.500 55.455 -1.955 RESID 255 (D): CB 40.080 40.080 42.175 -2.095 RESID 255 (D): H 8.388 8.388 8.673 -0.285 RESID 256 (M): N 127.494 127.494 122.771 4.723 RESID 256 (M): HA 4.304 4.304 4.038 0.266 RESID 256 (M): C 178.576 178.576 178.140 0.436 RESID 256 (M): CA 56.190 56.190 59.802 -3.612 RESID 256 (M): CB 30.870 30.870 32.092 -1.222 RESID 256 (M): H 8.491 8.491 8.768 -0.277 RESID 257 (E): N 120.486 120.486 118.993 1.493 RESID 257 (E): HA 4.139 4.139 4.028 0.111 RESID 257 (E): C 178.990 178.990 178.651 0.339 RESID 257 (E): CA 58.930 58.930 59.605 -0.675 RESID 257 (E): CB 29.020 29.020 29.124 -0.104 RESID 257 (E): H 8.029 8.029 8.854 -0.825 RESID 258 (R): N 122.950 122.950 118.584 4.366 RESID 258 (R): HA 4.004 4.004 4.150 -0.146 RESID 258 (R): C 179.617 179.617 178.694 0.923 RESID 258 (R): CA 58.650 58.650 58.489 0.161 RESID 258 (R): CB 29.320 29.320 29.306 0.014 RESID 258 (R): H 7.819 7.819 8.285 -0.466 RESID 259 (L): N 120.727 120.727 121.659 -0.932 RESID 259 (L): HA 3.997 3.997 4.026 -0.029 RESID 259 (L): C 178.408 178.408 178.264 0.144 RESID 259 (L): CA 58.290 58.290 58.315 -0.025 RESID 259 (L): CB 40.720 40.720 41.650 -0.930 RESID 259 (L): H 8.372 8.372 8.587 -0.215 RESID 260 (R): N 120.494 120.494 118.260 2.234 RESID 260 (R): HA 3.803 3.803 4.020 -0.217 RESID 260 (R): C 179.561 179.561 178.662 0.899 RESID 260 (R): CA 60.510 60.510 59.580 0.930 RESID 260 (R): CB 29.300 29.300 29.959 -0.659 RESID 260 (R): H 8.342 8.342 7.970 0.372 RESID 261 (T): N 116.902 116.902 115.616 1.286 RESID 261 (T): HA 3.891 3.891 4.085 -0.194 RESID 261 (T): C 177.647 177.647 176.408 1.239 RESID 261 (T): CA 66.210 66.210 66.782 -0.572 RESID 261 (T): CB 68.600 68.600 68.422 0.178 RESID 261 (T): H 8.530 8.530 8.320 0.210 RESID 262 (S): N 119.054 119.054 117.869 1.185 RESID 262 (S): HA 4.095 4.095 4.277 -0.182 RESID 262 (S): C 177.188 177.188 176.259 0.929 RESID 262 (S): CA 63.230 63.230 62.188 1.042 RESID 262 (S): CB 62.900 62.900 62.876 0.024 RESID 262 (S): H 8.645 8.645 7.828 0.817 RESID 263 (L): N 124.426 124.426 122.667 1.759 RESID 263 (L): HA 4.091 4.091 4.292 -0.201 RESID 263 (L): C 178.442 178.442 178.821 -0.379 RESID 263 (L): CA 58.180 58.180 57.230 0.950 RESID 263 (L): CB 41.650 41.650 41.547 0.103 RESID 263 (L): H 9.080 9.080 8.202 0.878 RESID 264 (G): N 106.114 106.114 105.372 0.742 RESID 264 (G): C 176.069 176.069 175.745 0.324 RESID 264 (G): CA 47.700 47.700 46.674 1.026 RESID 264 (G): H 7.999 7.999 8.267 -0.268 RESID 265 (R): N 119.392 119.392 122.943 -3.551 RESID 265 (R): HA 4.091 4.091 4.022 0.069 RESID 265 (R): C 178.532 178.532 177.542 0.990 RESID 265 (R): CA 58.990 58.990 59.189 -0.199 RESID 265 (R): CB 30.530 30.530 30.230 0.300 RESID 265 (R): H 7.588 7.588 8.014 -0.426 RESID 266 (Y): N 122.734 122.734 118.820 3.914 RESID 266 (Y): CB 38.920 38.920 38.585 0.335 RESID 266 (Y): H 8.043 8.043 7.455 0.588 RESID 267 (I): HA 3.241 3.241 3.703 -0.462 RESID 267 (I): CA 65.030 65.030 63.354 1.676 RESID 267 (I): CB 38.060 38.060 38.558 -0.498 RESID 270 (L): HA 4.257 4.257 4.292 -0.035 RESID 270 (L): C 176.483 176.483 177.290 -0.807 RESID 270 (L): CA 55.480 55.480 54.689 0.791 RESID 270 (L): CB 42.590 42.590 41.856 0.734 RESID 271 (E): N 126.436 126.436 119.997 6.439 RESID 271 (E): H 7.838 7.838 8.150 -0.312 RESID 272 (P): HA 4.192 4.192 4.918 -0.726 RESID 272 (P): CA 62.950 62.950 62.853 0.097 RESID 272 (P): CB 32.070 32.070 32.865 -0.795 RESID 273 (L): HA 4.341 4.341 4.732 -0.391 RESID 273 (L): CA 52.770 52.770 52.077 0.693 RESID 273 (L): CB 42.170 42.170 40.841 1.329 RESID 274 (P): HA 4.655 4.655 4.695 -0.040 RESID 274 (P): CA 61.260 61.260 61.262 -0.002 RESID 274 (P): CB 31.690 31.690 31.042 0.648 RESID 275 (P): HA 4.009 4.009 4.227 -0.218 RESID 275 (P): C 178.162 178.162 178.682 -0.520 RESID 275 (P): CA 65.720 65.720 65.473 0.247 RESID 275 (P): CB 32.200 32.200 31.942 0.258 RESID 276 (D): N 114.447 114.447 119.243 -4.796 RESID 276 (D): HA 4.180 4.180 4.408 -0.228 RESID 276 (D): C 178.655 178.655 178.311 0.344 RESID 276 (D): CA 56.420 56.420 57.343 -0.923 RESID 276 (D): CB 39.050 39.050 40.734 -1.684 RESID 276 (D): H 8.613 8.613 8.570 0.043 RESID 277 (L): N 121.135 121.135 120.124 1.011 RESID 277 (L): HA 4.161 4.161 4.070 0.091 RESID 277 (L): C 178.073 178.073 178.955 -0.882 RESID 277 (L): CA 56.440 56.440 57.492 -1.052 RESID 277 (L): CB 41.370 41.370 41.161 0.209 RESID 277 (L): H 7.165 7.165 7.517 -0.352 RESID 278 (R): N 120.370 120.370 119.760 0.610 RESID 278 (R): HA 3.526 3.526 3.794 -0.268 RESID 278 (R): C 177.804 177.804 178.273 -0.469 RESID 278 (R): CA 60.740 60.740 60.150 0.591 RESID 278 (R): CB 29.510 29.510 30.459 -0.949 RESID 278 (R): H 7.920 7.920 8.049 -0.129 RESID 279 (R): N 116.422 116.422 118.941 -2.519 RESID 279 (R): HA 4.004 4.004 4.276 -0.272 RESID 279 (R): C 178.935 178.935 178.698 0.237 RESID 279 (R): CA 58.570 58.570 58.840 -0.270 RESID 279 (R): CB 29.850 29.850 29.558 0.292 RESID 279 (R): H 7.866 7.866 8.105 -0.239 RESID 280 (A): N 122.185 122.185 123.109 -0.924 RESID 280 (A): HA 4.019 4.019 4.099 -0.080 RESID 280 (A): C 180.524 180.524 179.542 0.982 RESID 280 (A): CA 54.880 54.880 54.740 0.140 RESID 280 (A): CB 17.110 17.110 18.467 -1.357 RESID 280 (A): H 7.585 7.585 7.680 -0.095 RESID 281 (L): N 118.396 118.396 118.941 -0.545 RESID 281 (L): HA 3.685 3.685 3.648 0.037 RESID 281 (L): C 178.744 178.744 179.387 -0.643 RESID 281 (L): CA 57.980 57.980 57.880 0.100 RESID 281 (L): CB 40.260 40.260 41.566 -1.306 RESID 281 (L): H 7.871 7.871 7.756 0.115 RESID 282 (E): N 119.339 119.339 117.949 1.390 RESID 282 (E): HA 3.798 3.798 3.971 -0.173 RESID 282 (E): C 181.453 181.453 179.329 2.124 RESID 282 (E): CA 59.520 59.520 59.175 0.345 RESID 282 (E): CB 29.300 29.300 29.312 -0.012 RESID 282 (E): H 8.144 8.144 8.207 -0.063 RESID 283 (S): N 115.959 115.959 114.630 1.329 RESID 283 (S): HA 4.208 4.208 4.241 -0.033 RESID 283 (S): C 175.353 175.353 176.204 -0.851 RESID 283 (S): CA 61.420 61.420 61.038 0.382 RESID 283 (S): CB 62.680 62.680 63.140 -0.460 RESID 283 (S): H 8.221 8.221 7.758 0.463 RESID 284 (V): N 112.019 112.019 117.477 -5.458 RESID 284 (V): HA 4.569 4.569 3.880 0.689 RESID 284 (V): C 175.520 175.520 176.534 -1.014 RESID 284 (V): CA 60.210 60.210 64.167 -3.957 RESID 284 (V): CB 30.920 30.920 32.280 -1.360 RESID 284 (V): H 7.161 7.161 7.401 -0.240 RESID 285 (G): N 107.563 107.563 105.386 2.177 RESID 285 (G): C 173.987 173.987 173.848 0.139 RESID 285 (G): CA 46.030 46.030 44.418 1.612 RESID 285 (G): H 7.569 7.569 7.676 -0.107 RESID 286 (I): N 122.078 122.078 122.329 -0.251 RESID 286 (I): HA 3.915 3.915 4.112 -0.197 RESID 286 (I): C 173.103 173.103 174.127 -1.024 RESID 286 (I): CA 58.740 58.740 60.220 -1.480 RESID 286 (I): CB 37.080 37.080 38.139 -1.059 RESID 286 (I): H 7.763 7.763 7.844 -0.081 RESID 287 (N): N 124.693 124.693 126.581 -1.888 RESID 287 (N): HA 4.718 4.718 4.870 -0.152 RESID 287 (N): CA 50.100 50.100 50.851 -0.751 RESID 287 (N): CB 38.440 38.440 40.198 -1.758 RESID 287 (N): H 8.158 8.158 8.518 -0.360 RESID 288 (P): HA 4.194 4.194 4.177 0.017 RESID 288 (P): C 175.039 175.039 176.531 -1.492 RESID 288 (P): CA 62.930 62.930 63.939 -1.009 RESID 288 (P): CB 31.450 31.450 31.893 -0.443 RESID 289 (F): N 120.797 120.797 119.693 1.104 RESID 289 (F): HA 4.554 4.554 4.719 -0.165 RESID 289 (F): C 174.591 174.591 175.804 -1.213 RESID 289 (F): CA 57.910 57.910 57.294 0.616 RESID 289 (F): CB 39.960 39.960 38.586 1.374 RESID 289 (F): H 7.737 7.737 7.704 0.033 RESID 290 (I): N 124.604 124.604 126.084 -1.480 RESID 290 (I): HA 4.158 4.158 4.461 -0.303 RESID 290 (I): CA 58.000 58.000 57.639 0.361 RESID 290 (I): CB 38.920 38.920 38.730 0.190 RESID 290 (I): H 7.871 7.871 8.008 -0.137 RESID 291 (P): HA 4.192 4.192 4.601 -0.409 RESID 291 (P): C 176.640 176.640 177.473 -0.833 RESID 291 (P): CA 62.960 62.960 62.249 0.711 RESID 291 (P): CB 32.270 32.270 32.588 -0.318 RESID 292 (E): N 119.552 119.552 118.889 0.663 RESID 292 (E): HA 3.975 3.975 3.981 -0.006 RESID 292 (E): C 176.920 176.920 177.761 -0.841 RESID 292 (E): CA 57.640 57.640 58.635 -0.995 RESID 292 (E): CB 29.560 29.560 29.008 0.552 RESID 292 (E): H 8.505 8.505 8.800 -0.295 RESID 293 (E): N 117.664 117.664 118.874 -1.210 RESID 293 (E): HA 4.173 4.173 4.152 0.021 RESID 293 (E): C 176.181 176.181 177.704 -1.523 RESID 293 (E): CA 56.740 56.740 58.520 -1.780 RESID 293 (E): CB 29.920 29.920 29.076 0.844 RESID 293 (E): H 8.145 8.145 8.655 -0.510 RESID 294 (L): N 121.251 121.251 118.883 2.368 RESID 294 (L): HA 4.155 4.155 4.361 -0.206 RESID 294 (L): C 176.785 176.785 177.013 -0.228 RESID 294 (L): CA 55.430 55.430 55.155 0.275 RESID 294 (L): CB 42.040 42.040 42.725 -0.685 RESID 294 (L): H 7.874 7.874 7.554 0.320 RESID 295 (S): N 115.034 115.034 112.687 2.347 RESID 295 (S): HA 4.329 4.329 4.134 0.195 RESID 295 (S): C 174.558 174.558 174.203 0.355 RESID 295 (S): CA 58.150 58.150 59.696 -1.546 RESID 295 (S): CB 63.520 63.520 61.742 1.778 RESID 295 (S): H 8.073 8.073 7.889 0.184 RESID 296 (L): N 123.661 123.661 112.219 11.442 RESID 296 (L): HA 4.302 4.302 3.459 0.843 RESID 296 (L): C 176.920 176.920 175.836 1.084 RESID 296 (L): CA 55.230 55.230 55.807 -0.577 RESID 296 (L): CB 42.490 42.490 38.837 3.653 RESID 296 (L): H 7.993 7.993 8.194 -0.201 RESID 297 (V): N 118.129 118.129 117.777 0.352 RESID 297 (V): HA 3.906 3.906 3.893 0.013 RESID 297 (V): C 175.688 175.688 177.401 -1.713 RESID 297 (V): CA 62.810 62.810 65.396 -2.586 RESID 297 (V): CB 32.310 32.310 32.556 -0.246 RESID 297 (V): H 7.778 7.778 7.331 0.447 RESID 298 (D): N 121.455 121.455 119.418 2.037 RESID 298 (D): HA 4.574 4.574 4.765 -0.191 RESID 298 (D): C 175.017 175.017 175.197 -0.180 RESID 298 (D): CA 53.950 53.950 53.527 0.423 RESID 298 (D): CB 40.950 40.950 40.188 0.762 RESID 298 (D): H 8.175 8.175 8.464 -0.289 RESID 299 (H): N 122.309 122.309 117.558 4.751 RESID 299 (H): HA 4.576 4.576 5.026 -0.450 RESID 299 (H): CA 56.230 56.230 52.499 3.731 RESID 299 (H): CB 32.730 32.730 30.702 2.028 RESID 299 (H): H 7.869 7.869 8.091 -0.222 RESID 300 (P): HA 4.288 4.288 4.353 -0.065 RESID 300 (P): CA 65.570 65.570 64.518 1.052 RESID 300 (P): CB 32.610 32.610 31.860 0.750 RESID 301 (V): HA 3.687 3.687 3.792 -0.105 RESID 301 (V): C 177.457 177.457 177.258 0.199 RESID 301 (V): CA 66.340 66.340 64.498 1.842 RESID 301 (V): CB 31.250 31.250 31.110 0.140 RESID 302 (L): N 121.989 121.989 122.674 -0.685 RESID 302 (L): HA 4.102 4.102 3.903 0.199 RESID 302 (L): C 179.953 179.953 178.084 1.869 RESID 302 (L): CA 57.890 57.890 58.656 -0.766 RESID 302 (L): CB 40.690 40.690 41.866 -1.176 RESID 302 (L): H 7.441 7.441 7.634 -0.193 RESID 303 (N): N 119.534 119.534 116.672 2.862 RESID 303 (N): HA 4.403 4.403 4.408 -0.005 RESID 303 (N): C 178.028 178.028 177.474 0.554 RESID 303 (N): CA 56.270 56.270 56.029 0.241 RESID 303 (N): CB 38.260 38.260 38.418 -0.158 RESID 303 (N): H 8.263 8.263 8.328 -0.065 RESID 304 (F): N 121.562 121.562 121.362 0.200 RESID 304 (F): HA 4.007 4.007 4.053 -0.046 RESID 304 (F): C 176.013 176.013 177.007 -0.994 RESID 304 (F): CA 61.860 61.860 61.337 0.523 RESID 304 (F): CB 39.280 39.280 39.084 0.196 RESID 304 (F): H 8.254 8.254 7.623 0.631 RESID 305 (S): N 113.336 113.336 114.985 -1.649 RESID 305 (S): HA 3.800 3.800 3.912 -0.112 RESID 305 (S): C 176.942 176.942 176.747 0.195 RESID 305 (S): CA 61.340 61.340 61.711 -0.371 RESID 305 (S): CB 63.100 63.100 63.049 0.051 RESID 305 (S): H 8.394 8.394 8.117 0.277 RESID 306 (A): N 122.185 122.185 123.271 -1.086 RESID 306 (A): HA 4.100 4.100 4.012 0.088 RESID 306 (A): C 180.211 180.211 179.110 1.101 RESID 306 (A): CA 55.180 55.180 55.100 0.080 RESID 306 (A): CB 17.800 17.800 18.105 -0.305 RESID 306 (A): H 7.969 7.969 7.960 0.009 RESID 307 (A): N 121.687 121.687 120.761 0.926 RESID 307 (A): HA 3.894 3.894 4.037 -0.143 RESID 307 (A): C 180.188 180.188 179.533 0.655 RESID 307 (A): CA 54.790 54.790 54.662 0.128 RESID 307 (A): CB 18.730 18.730 18.312 0.417 RESID 307 (A): H 7.654 7.654 7.681 -0.027 RESID 308 (L): N 122.140 122.140 120.249 1.891 RESID 308 (L): HA 3.726 3.726 3.880 -0.154 RESID 308 (L): C 177.737 177.737 177.807 -0.070 RESID 308 (L): CA 57.560 57.560 57.586 -0.026 RESID 308 (L): CB 41.140 41.140 41.552 -0.412 RESID 308 (L): H 8.430 8.430 7.630 0.800 RESID 309 (N): N 117.470 117.470 117.118 0.352 RESID 309 (N): HA 4.127 4.127 4.357 -0.230 RESID 309 (N): C 178.061 178.061 177.650 0.411 RESID 309 (N): CA 56.770 56.770 56.071 0.699 RESID 309 (N): CB 38.260 38.260 38.070 0.190 RESID 309 (N): H 8.169 8.169 8.355 -0.186 RESID 310 (R): N 119.250 119.250 118.920 0.330 RESID 310 (R): HA 3.971 3.971 4.046 -0.075 RESID 310 (R): C 178.666 178.666 178.150 0.516 RESID 310 (R): CA 59.330 59.330 58.929 0.401 RESID 310 (R): CB 30.050 30.050 29.814 0.236 RESID 310 (R): H 7.760 7.760 7.822 -0.062 RESID 311 (M): N 120.530 120.530 120.989 -0.459 RESID 311 (M): HA 3.964 3.964 4.105 -0.141 RESID 311 (M): C 178.834 178.834 178.106 0.728 RESID 311 (M): CA 58.970 58.970 59.013 -0.043 RESID 311 (M): CB 32.570 32.570 32.652 -0.082 RESID 311 (M): H 7.990 7.990 7.745 0.245 RESID 312 (L): N 118.405 118.405 118.179 0.226 RESID 312 (L): HA 4.030 4.030 4.024 0.006 RESID 312 (L): C 178.699 178.699 178.995 -0.296 RESID 312 (L): CA 56.610 56.610 57.135 -0.525 RESID 312 (L): CB 41.180 41.180 41.309 -0.129 RESID 312 (L): H 7.981 7.981 7.777 0.204 RESID 313 (A): N 122.078 122.078 121.544 0.534 RESID 313 (A): HA 4.168 4.168 4.049 0.119 RESID 313 (A): C 178.912 178.912 179.503 -0.591 RESID 313 (A): CA 53.950 53.950 54.722 -0.772 RESID 313 (A): CB 18.350 18.350 18.216 0.134 RESID 313 (A): H 7.765 7.765 8.189 -0.424 RESID 314 (S): N 112.775 112.775 113.815 -1.040 RESID 314 (S): HA 4.329 4.329 4.183 0.146 RESID 314 (S): C 174.770 174.770 176.871 -2.101 RESID 314 (S): CA 59.200 59.200 61.178 -1.978 RESID 314 (S): CB 63.340 63.340 63.053 0.287 RESID 314 (S): H 7.683 7.683 7.876 -0.193 RESID 315 (R): N 121.464 121.464 119.305 2.159 RESID 315 (R): HA 4.244 4.244 4.132 0.112 RESID 315 (R): C 176.338 176.338 177.486 -1.148 RESID 315 (R): CA 56.710 56.710 58.201 -1.491 RESID 315 (R): CB 30.690 30.690 30.787 -0.097 RESID 315 (R): H 7.690 7.690 7.580 0.110 RESID 316 (Q): N 120.424 120.424 118.600 1.824 RESID 316 (Q): HA 4.321 4.321 4.597 -0.276 RESID 316 (Q): C 176.136 176.136 174.838 1.298 RESID 316 (Q): CA 55.570 55.570 54.187 1.383 RESID 316 (Q): CB 29.390 29.390 28.172 1.218 RESID 316 (Q): H 8.111 8.111 7.742 0.369 RESID 317 (T): N 115.248 115.248 113.844 1.404 RESID 317 (T): HA 4.345 4.345 3.888 0.457 RESID 317 (T): C 174.569 174.569 174.092 0.477 RESID 317 (T): CA 61.590 61.590 62.701 -1.111 RESID 317 (T): CB 69.540 69.540 68.121 1.419 RESID 317 (T): H 8.150 8.150 8.653 -0.503 RESID 318 (T): N 116.359 116.359 119.431 -3.072 RESID 318 (T): HA 4.389 4.389 4.344 0.045 RESID 318 (T): CA 61.590 61.590 63.154 -1.564 RESID 318 (T): CB 69.800 69.800 69.457 0.343 RESID 318 (T): H 8.148 8.148 8.246 -0.098 RESID 319 (T): HA 4.299 4.299 4.536 -0.237 RESID 319 (T): C 173.483 173.483 174.071 -0.588 RESID 319 (T): CA 61.340 61.340 60.329 1.011 RESID 319 (T): CB 69.590 69.590 70.682 -1.092 N HA C CA CB H RESID 223 (D): 1.061 0.120 -1.009 -1.707 -0.409 0.415 RESID 224 (L): 1.872 0.262 -1.908 -1.507 0.507 0.312 RESID 225 (E): 2.542 0.182 -1.434 -1.640 0.333 0.583 RESID 226 (S): 0.691 -0.120 -0.639 -0.647 -0.054 0.484 RESID 227 (A): 1.051 0.081 -0.865 -1.738 0.221 0.025 RESID 228 (R): 1.585 -0.020 -0.766 -0.466 0.717 -0.124 RESID 229 (L): 2.397 -0.233 -0.490 -1.494 0.905 0.407 RESID 230 (A): 2.419 0.068 -0.239 -0.979 0.979 0.146 RESID 231 (S): -0.051 -0.068 -1.225 -1.326 -0.077 0.505 RESID 232 (A): 1.613 0.040 -2.077 -1.093 0.482 0.278 RESID 233 (A): 1.579 0.078 0.272 -1.525 0.187 0.135 RESID 234 (R): 3.086 -0.147 ----- -0.010 -0.371 -0.159 RESID 236 (N): ----- 0.024 ----- -0.057 -0.340 ----- RESID 239 (A): 1.138 0.021 -0.129 -0.229 -0.446 -0.177 RESID 240 (N): 0.064 0.101 -0.159 -1.154 -0.325 0.410 RESID 241 (Q): 1.532 -0.210 0.132 -0.082 0.238 0.525 RESID 242 (T): 0.445 -0.259 -0.991 -0.781 0.071 0.729 RESID 243 (N): 0.367 -0.066 0.578 -0.570 -0.353 -0.019 RESID 244 (E): -0.009 0.107 -0.084 -1.030 -0.386 -0.151 RESID 245 (A): 0.979 -0.012 -0.487 0.441 -0.447 0.305 RESID 246 (L): -2.466 -0.033 0.436 0.062 -0.018 -0.098 RESID 247 (R): 3.810 -0.097 0.202 0.967 0.492 0.185 RESID 248 (R): -0.186 -0.138 -0.027 0.595 0.381 0.052 RESID 249 (L): -0.750 -0.131 -0.086 -0.136 0.729 0.035 RESID 250 (T): -0.642 -0.306 2.010 0.783 0.170 0.015 RESID 251 (Q): 4.992 -0.320 -0.019 1.625 0.131 0.423 RESID 252 (E): -2.458 -0.048 -0.376 -0.725 -0.679 -0.072 RESID 253 (G): -0.067 ----- 0.493 1.118 ----- -0.035 RESID 254 (V): -2.272 -0.515 -0.469 1.633 0.562 -0.669 RESID 255 (D): -3.076 -0.101 -1.377 -1.955 -2.095 -0.285 RESID 256 (M): 4.723 0.266 0.436 -3.612 -1.222 -0.277 RESID 257 (E): 1.493 0.111 0.339 -0.675 -0.104 -0.825 RESID 258 (R): 4.366 -0.146 0.923 0.161 0.014 -0.466 RESID 259 (L): -0.932 -0.029 0.144 -0.025 -0.930 -0.215 RESID 260 (R): 2.234 -0.217 0.899 0.930 -0.659 0.372 RESID 261 (T): 1.286 -0.194 1.239 -0.572 0.178 0.210 RESID 262 (S): 1.185 -0.182 0.929 1.042 0.024 0.817 RESID 263 (L): 1.759 -0.201 -0.379 0.950 0.103 0.878 RESID 264 (G): 0.742 ----- 0.324 1.026 ----- -0.268 RESID 265 (R): -3.551 0.069 0.990 -0.199 0.300 -0.426 RESID 266 (Y): 3.914 ----- ----- ----- 0.335 0.588 RESID 267 (I): ----- -0.462 ----- 1.676 -0.498 ----- RESID 270 (L): ----- -0.035 -0.807 0.791 0.734 ----- RESID 271 (E): 6.439 ----- ----- ----- ----- -0.312 RESID 272 (P): ----- -0.726 ----- 0.097 -0.795 ----- RESID 273 (L): ----- -0.391 ----- 0.693 1.329 ----- RESID 274 (P): ----- -0.040 ----- -0.002 0.648 ----- RESID 275 (P): ----- -0.218 -0.520 0.247 0.258 ----- RESID 276 (D): -4.796 -0.228 0.344 -0.923 -1.684 0.043 RESID 277 (L): 1.011 0.091 -0.882 -1.052 0.209 -0.352 RESID 278 (R): 0.610 -0.268 -0.469 0.591 -0.949 -0.129 RESID 279 (R): -2.519 -0.272 0.237 -0.270 0.292 -0.239 RESID 280 (A): -0.924 -0.080 0.982 0.140 -1.357 -0.095 RESID 281 (L): -0.545 0.037 -0.643 0.100 -1.306 0.115 RESID 282 (E): 1.390 -0.173 2.124 0.345 -0.012 -0.063 RESID 283 (S): 1.329 -0.033 -0.851 0.382 -0.460 0.463 RESID 284 (V): -5.458 0.689 -1.014 -3.957 -1.360 -0.240 RESID 285 (G): 2.177 ----- 0.139 1.612 ----- -0.107 RESID 286 (I): -0.251 -0.197 -1.024 -1.480 -1.059 -0.081 RESID 287 (N): -1.888 -0.152 ----- -0.751 -1.758 -0.360 RESID 288 (P): ----- 0.017 -1.492 -1.009 -0.443 ----- RESID 289 (F): 1.104 -0.165 -1.213 0.616 1.374 0.033 RESID 290 (I): -1.480 -0.303 ----- 0.361 0.190 -0.137 RESID 291 (P): ----- -0.409 -0.833 0.711 -0.318 ----- RESID 292 (E): 0.663 -0.006 -0.841 -0.995 0.552 -0.295 RESID 293 (E): -1.210 0.021 -1.523 -1.780 0.844 -0.510 RESID 294 (L): 2.368 -0.206 -0.228 0.275 -0.685 0.320 RESID 295 (S): 2.347 0.195 0.355 -1.546 1.778 0.184 RESID 296 (L): 11.442 0.843 1.084 -0.577 3.653 -0.201 RESID 297 (V): 0.352 0.013 -1.713 -2.586 -0.246 0.447 RESID 298 (D): 2.037 -0.191 -0.180 0.423 0.762 -0.289 RESID 299 (H): 4.751 -0.450 ----- 3.731 2.028 -0.222 RESID 300 (P): ----- -0.065 ----- 1.052 0.750 ----- RESID 301 (V): ----- -0.105 0.199 1.842 0.140 ----- RESID 302 (L): -0.685 0.199 1.869 -0.766 -1.176 -0.193 RESID 303 (N): 2.862 -0.005 0.554 0.241 -0.158 -0.065 RESID 304 (F): 0.200 -0.046 -0.994 0.523 0.196 0.631 RESID 305 (S): -1.649 -0.112 0.195 -0.371 0.051 0.277 RESID 306 (A): -1.086 0.088 1.101 0.080 -0.305 0.009 RESID 307 (A): 0.926 -0.143 0.655 0.128 0.417 -0.027 RESID 308 (L): 1.891 -0.154 -0.070 -0.026 -0.412 0.800 RESID 309 (N): 0.352 -0.230 0.411 0.699 0.190 -0.186 RESID 310 (R): 0.330 -0.075 0.516 0.401 0.236 -0.062 RESID 311 (M): -0.459 -0.141 0.728 -0.043 -0.082 0.245 RESID 312 (L): 0.226 0.006 -0.296 -0.525 -0.129 0.204 RESID 313 (A): 0.534 0.119 -0.591 -0.772 0.134 -0.424 RESID 314 (S): -1.040 0.146 -2.101 -1.978 0.287 -0.193 RESID 315 (R): 2.159 0.112 -1.148 -1.491 -0.097 0.110 RESID 316 (Q): 1.824 -0.276 1.298 1.383 1.218 0.369 RESID 317 (T): 1.404 0.457 0.477 -1.111 1.419 -0.503 RESID 318 (T): -3.072 0.045 ----- -1.564 0.343 -0.098 RESID 319 (T): ----- -0.237 -0.588 1.011 -1.092 ----- DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 80 Average Difference: -0.777 +/- 2.457 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 94 Average Difference: 0.056 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.916 ppm Count: 80 Average Difference: 0.148 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 91 Average Difference: 0.201 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 89 Average Difference: -0.055 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 80 Average Difference: -0.043 +/- 0.355 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.393 -0.137 RESID 222 (L): C 176.864 176.864 176.477 0.387 RESID 222 (L): CA 55.050 55.050 54.652 0.398 RESID 222 (L): CB 42.680 42.680 42.495 0.185 RESID 223 (D): N 121.722 121.722 127.312 -5.590 RESID 223 (D): HA 4.513 4.513 4.806 -0.293 RESID 223 (D): C 176.282 176.282 176.498 -0.216 RESID 223 (D): CA 54.020 54.020 54.133 -0.113 RESID 223 (D): CB 40.810 40.810 40.647 0.163 RESID 223 (D): H 8.410 8.410 8.833 -0.423 RESID 224 (L): N 122.932 122.932 120.943 1.989 RESID 224 (L): HA 4.129 4.129 3.988 0.141 RESID 224 (L): C 176.942 176.942 178.540 -1.598 RESID 224 (L): CA 56.060 56.060 57.339 -1.279 RESID 224 (L): CB 42.040 42.040 41.739 0.301 RESID 224 (L): H 8.234 8.234 7.970 0.264 RESID 225 (E): N 120.486 120.486 118.485 2.001 RESID 225 (E): HA 4.112 4.112 4.035 0.077 RESID 225 (E): C 177.905 177.905 179.038 -1.133 RESID 225 (E): CA 57.800 57.800 59.275 -1.475 RESID 225 (E): CB 29.460 29.460 28.884 0.577 RESID 225 (E): H 8.335 8.335 8.674 -0.339 RESID 226 (S): N 115.684 115.684 115.651 0.033 RESID 226 (S): HA 4.163 4.163 4.317 -0.154 RESID 226 (S): C 175.778 175.778 176.426 -0.648 RESID 226 (S): CA 60.230 60.230 61.374 -1.144 RESID 226 (S): CB 62.810 62.810 63.038 -0.228 RESID 226 (S): H 8.130 8.130 8.292 -0.162 RESID 227 (A): N 125.102 125.102 123.567 1.535 RESID 227 (A): HA 4.163 4.163 4.191 -0.028 RESID 227 (A): C 178.823 178.823 179.160 -0.337 RESID 227 (A): CA 53.480 53.480 54.929 -1.449 RESID 227 (A): CB 18.770 18.770 18.518 0.252 RESID 227 (A): H 8.022 8.022 8.146 -0.124 RESID 228 (R): N 119.632 119.632 118.450 1.182 RESID 228 (R): HA 4.095 4.095 4.113 -0.018 RESID 228 (R): C 177.692 177.692 178.630 -0.938 RESID 228 (R): CA 57.810 57.810 58.916 -1.106 RESID 228 (R): CB 30.250 30.250 29.932 0.318 RESID 228 (R): H 7.973 7.973 7.800 0.173 RESID 229 (L): N 121.571 121.571 117.672 3.899 RESID 229 (L): HA 4.139 4.139 4.379 -0.240 RESID 229 (L): C 178.207 178.207 178.631 -0.424 RESID 229 (L): CA 56.370 56.370 57.453 -1.083 RESID 229 (L): CB 41.910 41.910 41.026 0.884 RESID 229 (L): H 7.973 7.973 7.504 0.469 RESID 230 (A): N 123.457 123.457 121.971 1.486 RESID 230 (A): HA 4.163 4.163 4.093 0.070 RESID 230 (A): C 178.767 178.767 179.212 -0.445 RESID 230 (A): CA 53.750 53.750 54.820 -1.070 RESID 230 (A): CB 18.930 18.930 18.007 0.923 RESID 230 (A): H 8.033 8.033 7.730 0.303 RESID 231 (S): N 113.967 113.967 113.700 0.267 RESID 231 (S): HA 4.223 4.223 4.321 -0.098 RESID 231 (S): C 175.129 175.129 176.956 -1.827 RESID 231 (S): CA 59.200 59.200 60.646 -1.446 RESID 231 (S): CB 63.420 63.420 63.337 0.083 RESID 231 (S): H 7.993 7.993 7.907 0.086 RESID 232 (A): N 124.915 124.915 124.156 0.759 RESID 232 (A): HA 4.161 4.161 4.248 -0.087 RESID 232 (A): C 177.994 177.994 178.366 -0.372 RESID 232 (A): CA 53.580 53.580 54.133 -0.553 RESID 232 (A): CB 19.000 19.000 18.516 0.484 RESID 232 (A): H 7.991 7.991 7.966 0.025 RESID 233 (A): N 121.669 121.669 119.690 1.979 RESID 233 (A): HA 4.160 4.160 4.326 -0.166 RESID 233 (A): C 178.229 178.229 177.427 0.802 RESID 233 (A): CA 52.820 52.820 52.803 0.017 RESID 233 (A): CB 18.710 18.710 19.327 -0.617 RESID 233 (A): H 7.905 7.905 7.656 0.249 RESID 234 (R): N 119.036 119.036 120.233 -1.197 RESID 234 (R): HA 4.136 4.136 4.247 -0.111 RESID 234 (R): CA 56.680 56.680 54.943 1.737 RESID 234 (R): CB 30.300 30.300 28.884 1.416 RESID 234 (R): H 7.919 7.919 7.313 0.606 RESID 236 (N): HA 4.564 4.564 4.722 -0.158 RESID 236 (N): CA 53.300 53.300 53.713 -0.413 RESID 236 (N): CB 38.760 38.760 40.110 -1.350 RESID 239 (A): N 125.624 125.624 122.695 2.929 RESID 239 (A): HA 4.168 4.168 4.248 -0.080 RESID 239 (A): C 178.666 178.666 178.919 -0.253 RESID 239 (A): CA 53.790 53.790 53.690 0.100 RESID 239 (A): CB 18.420 18.420 18.757 -0.337 RESID 239 (A): H 8.377 8.377 8.532 -0.155 RESID 240 (N): N 117.059 117.059 116.985 0.074 RESID 240 (N): HA 4.497 4.497 4.399 0.098 RESID 240 (N): C 176.920 176.920 176.985 -0.065 RESID 240 (N): CA 55.100 55.100 56.020 -0.920 RESID 240 (N): CB 38.200 38.200 38.214 -0.014 RESID 240 (N): H 8.260 8.260 8.499 -0.239 RESID 241 (Q): N 120.699 120.699 119.245 1.454 RESID 241 (Q): HA 4.081 4.081 4.281 -0.200 RESID 241 (Q): C 178.565 178.565 178.290 0.275 RESID 241 (Q): CA 58.480 58.480 59.037 -0.557 RESID 241 (Q): CB 28.580 28.580 28.516 0.064 RESID 241 (Q): H 8.251 8.251 7.736 0.515 RESID 242 (T): N 117.752 117.752 116.253 1.499 RESID 242 (T): HA 3.908 3.908 4.048 -0.140 RESID 242 (T): C 175.330 175.330 176.284 -0.954 RESID 242 (T): CA 66.630 66.630 67.296 -0.666 RESID 242 (T): CB 68.500 68.500 68.585 -0.085 RESID 242 (T): H 8.216 8.216 7.575 0.641 RESID 243 (N): N 119.988 119.988 119.269 0.719 RESID 243 (N): HA 4.350 4.350 4.509 -0.159 RESID 243 (N): C 178.028 178.028 177.475 0.553 RESID 243 (N): CA 56.220 56.220 55.484 0.736 RESID 243 (N): CB 38.000 38.000 38.073 -0.073 RESID 243 (N): H 8.288 8.288 7.686 0.602 RESID 244 (E): N 121.438 121.438 121.078 0.360 RESID 244 (E): HA 4.117 4.117 4.055 0.062 RESID 244 (E): C 178.218 178.218 178.484 -0.266 RESID 244 (E): CA 58.720 58.720 59.494 -0.774 RESID 244 (E): CB 29.250 29.250 29.345 -0.095 RESID 244 (E): H 8.210 8.210 8.593 -0.383 RESID 245 (A): N 122.967 122.967 123.076 -0.109 RESID 245 (A): HA 4.047 4.047 4.094 -0.047 RESID 245 (A): C 179.483 179.483 179.768 -0.285 RESID 245 (A): CA 55.630 55.630 55.196 0.434 RESID 245 (A): CB 18.150 18.150 18.633 -0.483 RESID 245 (A): H 7.991 7.991 7.783 0.208 RESID 246 (L): N 116.564 116.564 118.906 -2.342 RESID 246 (L): HA 3.920 3.920 3.891 0.029 RESID 246 (L): C 179.673 179.673 179.284 0.389 RESID 246 (L): CA 58.090 58.090 57.866 0.224 RESID 246 (L): CB 41.550 41.550 41.548 0.001 RESID 246 (L): H 8.094 8.094 7.834 0.260 RESID 247 (R): N 121.313 121.313 116.805 4.508 RESID 247 (R): HA 3.932 3.932 4.047 -0.115 RESID 247 (R): C 178.979 178.979 178.806 0.173 RESID 247 (R): CA 59.720 59.720 58.661 1.058 RESID 247 (R): CB 30.100 30.100 29.616 0.485 RESID 247 (R): H 8.065 8.065 7.890 0.175 RESID 248 (R): N 120.157 120.157 120.277 -0.120 RESID 248 (R): HA 3.934 3.934 4.056 -0.122 RESID 248 (R): C 178.811 178.811 178.853 -0.042 RESID 248 (R): CA 59.470 59.470 59.211 0.259 RESID 248 (R): CB 30.100 30.100 29.835 0.265 RESID 248 (R): H 8.394 8.394 8.246 0.148 RESID 249 (L): N 117.791 117.791 118.417 -0.626 RESID 249 (L): HA 3.899 3.899 4.095 -0.196 RESID 249 (L): C 178.722 178.722 178.840 -0.118 RESID 249 (L): CA 57.930 57.930 57.860 0.070 RESID 249 (L): CB 41.670 41.670 41.236 0.434 RESID 249 (L): H 8.216 8.216 8.242 -0.026 RESID 250 (T): N 114.180 114.180 114.850 -0.670 RESID 250 (T): HA 3.995 3.995 4.356 -0.361 RESID 250 (T): C 178.990 178.990 176.592 2.398 RESID 250 (T): CA 66.700 66.700 65.664 1.036 RESID 250 (T): CB 68.670 68.670 68.895 -0.225 RESID 250 (T): H 7.837 7.837 7.727 0.110 RESID 251 (Q): N 123.351 123.351 117.654 5.697 RESID 251 (Q): HA 4.000 4.000 4.307 -0.307 RESID 251 (Q): C 177.658 177.658 177.718 -0.060 RESID 251 (Q): CA 58.420 58.420 56.845 1.575 RESID 251 (Q): CB 28.430 28.430 28.648 -0.218 RESID 251 (Q): H 8.213 8.213 7.798 0.415 RESID 252 (E): N 117.329 117.329 118.511 -1.182 RESID 252 (E): HA 4.172 4.172 4.220 -0.048 RESID 252 (E): C 176.964 176.964 177.623 -0.659 RESID 252 (E): CA 56.490 56.490 57.028 -0.538 RESID 252 (E): CB 29.430 29.430 30.217 -0.787 RESID 252 (E): H 7.880 7.880 7.923 -0.043 RESID 253 (G): N 106.318 106.318 106.139 0.179 RESID 253 (G): C 174.838 174.838 174.016 0.822 RESID 253 (G): CA 45.670 45.670 44.714 0.956 RESID 253 (G): H 7.658 7.658 7.784 -0.126 RESID 254 (V): N 121.793 121.793 122.705 -0.912 RESID 254 (V): HA 3.540 3.540 4.187 -0.647 RESID 254 (V): C 175.039 175.039 175.087 -0.048 RESID 254 (V): CA 63.390 63.390 61.485 1.905 RESID 254 (V): CB 31.680 31.680 32.190 -0.510 RESID 254 (V): H 7.388 7.388 8.036 -0.648 RESID 255 (D): N 125.624 125.624 126.793 -1.169 RESID 255 (D): HA 4.480 4.480 4.852 -0.372 RESID 255 (D): C 176.248 176.248 177.359 -1.111 RESID 255 (D): CA 53.500 53.500 54.095 -0.595 RESID 255 (D): CB 40.080 40.080 43.399 -3.319 RESID 255 (D): H 8.388 8.388 8.682 -0.294 RESID 256 (M): N 127.494 127.494 122.617 4.877 RESID 256 (M): HA 4.304 4.304 4.018 0.286 RESID 256 (M): C 178.576 178.576 178.360 0.216 RESID 256 (M): CA 56.190 56.190 60.123 -3.933 RESID 256 (M): CB 30.870 30.870 32.272 -1.402 RESID 256 (M): H 8.491 8.491 8.857 -0.366 RESID 257 (E): N 120.486 120.486 119.139 1.347 RESID 257 (E): HA 4.139 4.139 4.140 -0.001 RESID 257 (E): C 178.990 178.990 178.728 0.262 RESID 257 (E): CA 58.930 58.930 59.460 -0.530 RESID 257 (E): CB 29.020 29.020 29.116 -0.096 RESID 257 (E): H 8.029 8.029 8.781 -0.752 RESID 258 (R): N 122.950 122.950 118.386 4.564 RESID 258 (R): HA 4.004 4.004 4.191 -0.187 RESID 258 (R): C 179.617 179.617 179.088 0.529 RESID 258 (R): CA 58.650 58.650 57.751 0.899 RESID 258 (R): CB 29.320 29.320 29.242 0.078 RESID 258 (R): H 7.819 7.819 8.360 -0.541 RESID 259 (L): N 120.727 120.727 122.506 -1.779 RESID 259 (L): HA 3.997 3.997 4.111 -0.114 RESID 259 (L): C 178.408 178.408 178.074 0.334 RESID 259 (L): CA 58.290 58.290 58.255 0.035 RESID 259 (L): CB 40.720 40.720 41.706 -0.986 RESID 259 (L): H 8.372 8.372 8.624 -0.252 RESID 260 (R): N 120.494 120.494 118.559 1.935 RESID 260 (R): HA 3.803 3.803 4.084 -0.281 RESID 260 (R): C 179.561 179.561 178.832 0.729 RESID 260 (R): CA 60.510 60.510 59.170 1.339 RESID 260 (R): CB 29.300 29.300 29.733 -0.433 RESID 260 (R): H 8.342 8.342 8.060 0.282 RESID 261 (T): N 116.902 116.902 116.784 0.118 RESID 261 (T): HA 3.891 3.891 4.007 -0.116 RESID 261 (T): C 177.647 177.647 176.207 1.440 RESID 261 (T): CA 66.210 66.210 66.899 -0.689 RESID 261 (T): CB 68.600 68.600 68.676 -0.076 RESID 261 (T): H 8.530 8.530 8.095 0.435 RESID 262 (S): N 119.054 119.054 117.684 1.370 RESID 262 (S): HA 4.095 4.095 4.238 -0.143 RESID 262 (S): C 177.188 177.188 176.605 0.583 RESID 262 (S): CA 63.230 63.230 61.914 1.316 RESID 262 (S): CB 62.900 62.900 63.067 -0.167 RESID 262 (S): H 8.645 8.645 7.926 0.719 RESID 263 (L): N 124.426 124.426 122.137 2.289 RESID 263 (L): HA 4.091 4.091 4.266 -0.175 RESID 263 (L): C 178.442 178.442 178.666 -0.224 RESID 263 (L): CA 58.180 58.180 56.404 1.776 RESID 263 (L): CB 41.650 41.650 41.355 0.295 RESID 263 (L): H 9.080 9.080 8.291 0.789 RESID 264 (G): N 106.114 106.114 106.706 -0.592 RESID 264 (G): C 176.069 176.069 176.068 0.001 RESID 264 (G): CA 47.700 47.700 47.063 0.637 RESID 264 (G): H 7.999 7.999 8.116 -0.117 RESID 265 (R): N 119.392 119.392 120.218 -0.826 RESID 265 (R): HA 4.091 4.091 4.124 -0.033 RESID 265 (R): C 178.532 178.532 177.807 0.725 RESID 265 (R): CA 58.990 58.990 58.735 0.255 RESID 265 (R): CB 30.530 30.530 30.371 0.159 RESID 265 (R): H 7.588 7.588 7.937 -0.349 RESID 266 (Y): N 122.734 122.734 119.034 3.700 RESID 266 (Y): CB 38.920 38.920 38.844 0.076 RESID 266 (Y): H 8.043 8.043 7.372 0.671 RESID 267 (I): HA 3.241 3.241 3.632 -0.391 RESID 267 (I): CA 65.030 65.030 62.989 2.041 RESID 267 (I): CB 38.060 38.060 38.729 -0.669 RESID 270 (L): HA 4.257 4.257 4.432 -0.175 RESID 270 (L): C 176.483 176.483 175.729 0.754 RESID 270 (L): CA 55.480 55.480 54.329 1.151 RESID 270 (L): CB 42.590 42.590 42.001 0.589 RESID 271 (E): N 126.436 126.436 123.821 2.615 RESID 271 (E): H 7.838 7.838 7.940 -0.102 RESID 272 (P): HA 4.192 4.192 4.687 -0.495 RESID 272 (P): CA 62.950 62.950 62.907 0.043 RESID 272 (P): CB 32.070 32.070 31.503 0.567 RESID 273 (L): HA 4.341 4.341 4.443 -0.102 RESID 273 (L): CA 52.770 52.770 53.341 -0.571 RESID 273 (L): CB 42.170 42.170 40.029 2.141 RESID 274 (P): HA 4.655 4.655 4.682 -0.027 RESID 274 (P): CA 61.260 61.260 61.410 -0.150 RESID 274 (P): CB 31.690 31.690 31.402 0.288 RESID 275 (P): HA 4.009 4.009 4.196 -0.187 RESID 275 (P): C 178.162 178.162 178.777 -0.615 RESID 275 (P): CA 65.720 65.720 65.550 0.170 RESID 275 (P): CB 32.200 32.200 31.898 0.302 RESID 276 (D): N 114.447 114.447 119.142 -4.695 RESID 276 (D): HA 4.180 4.180 4.354 -0.174 RESID 276 (D): C 178.655 178.655 178.022 0.633 RESID 276 (D): CA 56.420 56.420 57.689 -1.269 RESID 276 (D): CB 39.050 39.050 40.832 -1.782 RESID 276 (D): H 8.613 8.613 8.496 0.117 RESID 277 (L): N 121.135 121.135 119.804 1.331 RESID 277 (L): HA 4.161 4.161 4.102 0.059 RESID 277 (L): C 178.073 178.073 179.123 -1.050 RESID 277 (L): CA 56.440 56.440 57.361 -0.921 RESID 277 (L): CB 41.370 41.370 41.057 0.313 RESID 277 (L): H 7.165 7.165 7.531 -0.366 RESID 278 (R): N 120.370 120.370 119.828 0.542 RESID 278 (R): HA 3.526 3.526 3.859 -0.333 RESID 278 (R): C 177.804 177.804 178.379 -0.575 RESID 278 (R): CA 60.740 60.740 60.313 0.427 RESID 278 (R): CB 29.510 29.510 30.518 -1.008 RESID 278 (R): H 7.920 7.920 8.262 -0.342 RESID 279 (R): N 116.422 116.422 119.039 -2.617 RESID 279 (R): HA 4.004 4.004 4.276 -0.272 RESID 279 (R): C 178.935 178.935 178.619 0.316 RESID 279 (R): CA 58.570 58.570 58.973 -0.403 RESID 279 (R): CB 29.850 29.850 29.499 0.351 RESID 279 (R): H 7.866 7.866 8.087 -0.221 RESID 280 (A): N 122.185 122.185 122.870 -0.685 RESID 280 (A): HA 4.019 4.019 4.084 -0.065 RESID 280 (A): C 180.524 180.524 179.642 0.882 RESID 280 (A): CA 54.880 54.880 54.778 0.102 RESID 280 (A): CB 17.110 17.110 18.420 -1.310 RESID 280 (A): H 7.585 7.585 7.573 0.012 RESID 281 (L): N 118.396 118.396 118.843 -0.447 RESID 281 (L): HA 3.685 3.685 3.610 0.075 RESID 281 (L): C 178.744 178.744 179.391 -0.647 RESID 281 (L): CA 57.980 57.980 57.879 0.101 RESID 281 (L): CB 40.260 40.260 41.499 -1.239 RESID 281 (L): H 7.871 7.871 7.794 0.077 RESID 282 (E): N 119.339 119.339 117.981 1.358 RESID 282 (E): HA 3.798 3.798 3.969 -0.171 RESID 282 (E): C 181.453 181.453 179.200 2.253 RESID 282 (E): CA 59.520 59.520 59.163 0.356 RESID 282 (E): CB 29.300 29.300 29.276 0.024 RESID 282 (E): H 8.144 8.144 7.977 0.167 RESID 283 (S): N 115.959 115.959 114.761 1.198 RESID 283 (S): HA 4.208 4.208 4.234 -0.026 RESID 283 (S): C 175.353 175.353 176.154 -0.801 RESID 283 (S): CA 61.420 61.420 61.036 0.384 RESID 283 (S): CB 62.680 62.680 63.209 -0.529 RESID 283 (S): H 8.221 8.221 7.778 0.443 RESID 284 (V): N 112.019 112.019 118.607 -6.588 RESID 284 (V): HA 4.569 4.569 3.936 0.633 RESID 284 (V): C 175.520 175.520 176.402 -0.882 RESID 284 (V): CA 60.210 60.210 64.113 -3.903 RESID 284 (V): CB 30.920 30.920 32.544 -1.624 RESID 284 (V): H 7.161 7.161 7.367 -0.206 RESID 285 (G): N 107.563 107.563 104.876 2.687 RESID 285 (G): C 173.987 173.987 173.970 0.017 RESID 285 (G): CA 46.030 46.030 44.448 1.582 RESID 285 (G): H 7.569 7.569 7.685 -0.116 RESID 286 (I): N 122.078 122.078 122.293 -0.215 RESID 286 (I): HA 3.915 3.915 4.154 -0.239 RESID 286 (I): C 173.103 173.103 174.232 -1.129 RESID 286 (I): CA 58.740 58.740 60.186 -1.446 RESID 286 (I): CB 37.080 37.080 38.397 -1.317 RESID 286 (I): H 7.763 7.763 7.940 -0.177 RESID 287 (N): N 124.693 124.693 126.727 -2.034 RESID 287 (N): HA 4.718 4.718 4.862 -0.144 RESID 287 (N): CA 50.100 50.100 51.021 -0.921 RESID 287 (N): CB 38.440 38.440 40.301 -1.861 RESID 287 (N): H 8.158 8.158 8.533 -0.375 RESID 288 (P): HA 4.194 4.194 4.075 0.119 RESID 288 (P): C 175.039 175.039 176.674 -1.635 RESID 288 (P): CA 62.930 62.930 64.292 -1.362 RESID 288 (P): CB 31.450 31.450 31.867 -0.417 RESID 289 (F): N 120.797 120.797 118.001 2.796 RESID 289 (F): HA 4.554 4.554 4.616 -0.062 RESID 289 (F): C 174.591 174.591 175.706 -1.115 RESID 289 (F): CA 57.910 57.910 57.969 -0.060 RESID 289 (F): CB 39.960 39.960 38.457 1.503 RESID 289 (F): H 7.737 7.737 7.730 0.007 RESID 290 (I): N 124.604 124.604 126.114 -1.510 RESID 290 (I): HA 4.158 4.158 4.423 -0.266 RESID 290 (I): CA 58.000 58.000 57.256 0.744 RESID 290 (I): CB 38.920 38.920 39.037 -0.117 RESID 290 (I): H 7.871 7.871 7.912 -0.041 RESID 291 (P): HA 4.192 4.192 4.662 -0.470 RESID 291 (P): C 176.640 176.640 176.918 -0.278 RESID 291 (P): CA 62.960 62.960 62.061 0.899 RESID 291 (P): CB 32.270 32.270 32.761 -0.491 RESID 292 (E): N 119.552 119.552 119.343 0.209 RESID 292 (E): HA 3.975 3.975 4.102 -0.127 RESID 292 (E): C 176.920 176.920 178.206 -1.286 RESID 292 (E): CA 57.640 57.640 58.089 -0.449 RESID 292 (E): CB 29.560 29.560 29.219 0.341 RESID 292 (E): H 8.505 8.505 8.834 -0.329 RESID 293 (E): N 117.664 117.664 119.277 -1.613 RESID 293 (E): HA 4.173 4.173 4.162 0.011 RESID 293 (E): C 176.181 176.181 177.457 -1.276 RESID 293 (E): CA 56.740 56.740 58.730 -1.990 RESID 293 (E): CB 29.920 29.920 28.964 0.956 RESID 293 (E): H 8.145 8.145 8.708 -0.563 RESID 294 (L): N 121.251 121.251 119.390 1.861 RESID 294 (L): HA 4.155 4.155 4.325 -0.170 RESID 294 (L): C 176.785 176.785 176.977 -0.192 RESID 294 (L): CA 55.430 55.430 55.312 0.118 RESID 294 (L): CB 42.040 42.040 42.323 -0.283 RESID 294 (L): H 7.874 7.874 7.614 0.260 RESID 295 (S): N 115.034 115.034 111.701 3.333 RESID 295 (S): HA 4.329 4.329 4.204 0.125 RESID 295 (S): C 174.558 174.558 174.200 0.358 RESID 295 (S): CA 58.150 58.150 59.531 -1.381 RESID 295 (S): CB 63.520 63.520 61.067 2.453 RESID 295 (S): H 8.073 8.073 8.136 -0.063 RESID 296 (L): N 123.661 123.661 112.012 11.649 RESID 296 (L): HA 4.302 4.302 3.606 0.696 RESID 296 (L): C 176.920 176.920 175.782 1.138 RESID 296 (L): CA 55.230 55.230 56.055 -0.825 RESID 296 (L): CB 42.490 42.490 39.115 3.375 RESID 296 (L): H 7.993 7.993 8.139 -0.146 RESID 297 (V): N 118.129 118.129 117.509 0.620 RESID 297 (V): HA 3.906 3.906 4.041 -0.135 RESID 297 (V): C 175.688 175.688 177.514 -1.826 RESID 297 (V): CA 62.810 62.810 65.291 -2.481 RESID 297 (V): CB 32.310 32.310 32.459 -0.149 RESID 297 (V): H 7.778 7.778 7.401 0.377 RESID 298 (D): N 121.455 121.455 119.564 1.891 RESID 298 (D): HA 4.574 4.574 4.692 -0.118 RESID 298 (D): C 175.017 175.017 175.281 -0.264 RESID 298 (D): CA 53.950 53.950 54.137 -0.187 RESID 298 (D): CB 40.950 40.950 40.782 0.168 RESID 298 (D): H 8.175 8.175 7.998 0.177 RESID 299 (H): N 122.309 122.309 114.312 7.997 RESID 299 (H): HA 4.576 4.576 4.826 -0.250 RESID 299 (H): CA 56.230 56.230 52.809 3.421 RESID 299 (H): CB 32.730 32.730 30.374 2.356 RESID 299 (H): H 7.869 7.869 7.928 -0.059 RESID 300 (P): HA 4.288 4.288 4.302 -0.014 RESID 300 (P): CA 65.570 65.570 64.578 0.992 RESID 300 (P): CB 32.610 32.610 31.973 0.637 RESID 301 (V): HA 3.687 3.687 3.708 -0.021 RESID 301 (V): C 177.457 177.457 177.518 -0.061 RESID 301 (V): CA 66.340 66.340 64.633 1.707 RESID 301 (V): CB 31.250 31.250 31.048 0.202 RESID 302 (L): N 121.989 121.989 121.764 0.225 RESID 302 (L): HA 4.102 4.102 3.767 0.335 RESID 302 (L): C 179.953 179.953 178.138 1.815 RESID 302 (L): CA 57.890 57.890 58.119 -0.229 RESID 302 (L): CB 40.690 40.690 41.797 -1.107 RESID 302 (L): H 7.441 7.441 7.508 -0.067 RESID 303 (N): N 119.534 119.534 117.429 2.105 RESID 303 (N): HA 4.403 4.403 4.342 0.061 RESID 303 (N): C 178.028 178.028 177.746 0.282 RESID 303 (N): CA 56.270 56.270 55.943 0.327 RESID 303 (N): CB 38.260 38.260 37.845 0.415 RESID 303 (N): H 8.263 8.263 8.226 0.037 RESID 304 (F): N 121.562 121.562 121.643 -0.081 RESID 304 (F): HA 4.007 4.007 4.040 -0.033 RESID 304 (F): C 176.013 176.013 177.149 -1.136 RESID 304 (F): CA 61.860 61.860 61.397 0.463 RESID 304 (F): CB 39.280 39.280 39.096 0.184 RESID 304 (F): H 8.254 8.254 7.671 0.583 RESID 305 (S): N 113.336 113.336 114.912 -1.576 RESID 305 (S): HA 3.800 3.800 3.973 -0.173 RESID 305 (S): C 176.942 176.942 176.736 0.206 RESID 305 (S): CA 61.340 61.340 61.644 -0.304 RESID 305 (S): CB 63.100 63.100 63.131 -0.031 RESID 305 (S): H 8.394 8.394 8.184 0.210 RESID 306 (A): N 122.185 122.185 123.643 -1.458 RESID 306 (A): HA 4.100 4.100 4.020 0.080 RESID 306 (A): C 180.211 180.211 179.102 1.109 RESID 306 (A): CA 55.180 55.180 55.089 0.091 RESID 306 (A): CB 17.800 17.800 18.123 -0.323 RESID 306 (A): H 7.969 7.969 8.053 -0.084 RESID 307 (A): N 121.687 121.687 120.848 0.839 RESID 307 (A): HA 3.894 3.894 4.029 -0.135 RESID 307 (A): C 180.188 180.188 179.456 0.732 RESID 307 (A): CA 54.790 54.790 54.665 0.125 RESID 307 (A): CB 18.730 18.730 18.311 0.419 RESID 307 (A): H 7.654 7.654 7.705 -0.051 RESID 308 (L): N 122.140 122.140 120.250 1.890 RESID 308 (L): HA 3.726 3.726 3.848 -0.122 RESID 308 (L): C 177.737 177.737 177.833 -0.096 RESID 308 (L): CA 57.560 57.560 57.685 -0.125 RESID 308 (L): CB 41.140 41.140 41.530 -0.390 RESID 308 (L): H 8.430 8.430 7.743 0.687 RESID 309 (N): N 117.470 117.470 116.813 0.657 RESID 309 (N): HA 4.127 4.127 4.372 -0.245 RESID 309 (N): C 178.061 178.061 177.692 0.369 RESID 309 (N): CA 56.770 56.770 56.039 0.731 RESID 309 (N): CB 38.260 38.260 38.168 0.092 RESID 309 (N): H 8.169 8.169 8.248 -0.079 RESID 310 (R): N 119.250 119.250 119.697 -0.447 RESID 310 (R): HA 3.971 3.971 4.064 -0.093 RESID 310 (R): C 178.666 178.666 178.412 0.254 RESID 310 (R): CA 59.330 59.330 58.495 0.835 RESID 310 (R): CB 30.050 30.050 29.715 0.335 RESID 310 (R): H 7.760 7.760 7.916 -0.156 RESID 311 (M): N 120.530 120.530 121.026 -0.496 RESID 311 (M): HA 3.964 3.964 4.115 -0.151 RESID 311 (M): C 178.834 178.834 178.095 0.739 RESID 311 (M): CA 58.970 58.970 59.062 -0.092 RESID 311 (M): CB 32.570 32.570 32.694 -0.124 RESID 311 (M): H 7.990 7.990 7.828 0.162 RESID 312 (L): N 118.405 118.405 117.950 0.455 RESID 312 (L): HA 4.030 4.030 4.032 -0.002 RESID 312 (L): C 178.699 178.699 178.234 0.465 RESID 312 (L): CA 56.610 56.610 56.858 -0.248 RESID 312 (L): CB 41.180 41.180 41.498 -0.318 RESID 312 (L): H 7.981 7.981 7.815 0.166 RESID 313 (A): N 122.078 122.078 120.336 1.742 RESID 313 (A): HA 4.168 4.168 4.050 0.118 RESID 313 (A): C 178.912 178.912 178.860 0.052 RESID 313 (A): CA 53.950 53.950 54.719 -0.769 RESID 313 (A): CB 18.350 18.350 18.480 -0.130 RESID 313 (A): H 7.765 7.765 7.725 0.040 RESID 314 (S): N 112.775 112.775 113.176 -0.401 RESID 314 (S): HA 4.329 4.329 4.244 0.085 RESID 314 (S): C 174.770 174.770 176.177 -1.407 RESID 314 (S): CA 59.200 59.200 60.566 -1.366 RESID 314 (S): CB 63.340 63.340 63.209 0.131 RESID 314 (S): H 7.683 7.683 7.720 -0.037 RESID 315 (R): N 121.464 121.464 118.956 2.508 RESID 315 (R): HA 4.244 4.244 4.262 -0.018 RESID 315 (R): C 176.338 176.338 175.918 0.420 RESID 315 (R): CA 56.710 56.710 56.883 -0.173 RESID 315 (R): CB 30.690 30.690 30.864 -0.174 RESID 315 (R): H 7.690 7.690 7.612 0.078 RESID 316 (Q): N 120.424 120.424 118.561 1.863 RESID 316 (Q): HA 4.321 4.321 4.467 -0.146 RESID 316 (Q): C 176.136 176.136 174.869 1.267 RESID 316 (Q): CA 55.570 55.570 54.249 1.321 RESID 316 (Q): CB 29.390 29.390 31.521 -2.131 RESID 316 (Q): H 8.111 8.111 7.410 0.701 RESID 317 (T): N 115.248 115.248 117.445 -2.197 RESID 317 (T): HA 4.345 4.345 4.424 -0.079 RESID 317 (T): C 174.569 174.569 174.611 -0.042 RESID 317 (T): CA 61.590 61.590 62.960 -1.370 RESID 317 (T): CB 69.540 69.540 67.978 1.562 RESID 317 (T): H 8.150 8.150 8.576 -0.426 RESID 318 (T): N 116.359 116.359 121.137 -4.778 RESID 318 (T): HA 4.389 4.389 4.276 0.113 RESID 318 (T): CA 61.590 61.590 62.958 -1.368 RESID 318 (T): CB 69.800 69.800 69.677 0.123 RESID 318 (T): H 8.148 8.148 8.409 -0.261 RESID 319 (T): HA 4.299 4.299 4.156 0.143 RESID 319 (T): C 173.483 173.483 173.420 0.063 RESID 319 (T): CA 61.340 61.340 63.015 -1.675 RESID 319 (T): CB 69.590 69.590 68.946 0.644 N HA C CA CB H RESID 223 (D): -5.590 -0.293 -0.216 -0.113 0.163 -0.423 RESID 224 (L): 1.989 0.141 -1.598 -1.279 0.301 0.264 RESID 225 (E): 2.001 0.077 -1.133 -1.475 0.577 -0.339 RESID 226 (S): 0.033 -0.154 -0.648 -1.144 -0.228 -0.162 RESID 227 (A): 1.535 -0.028 -0.337 -1.449 0.252 -0.124 RESID 228 (R): 1.182 -0.018 -0.938 -1.106 0.318 0.173 RESID 229 (L): 3.899 -0.240 -0.424 -1.083 0.884 0.469 RESID 230 (A): 1.486 0.070 -0.445 -1.070 0.923 0.303 RESID 231 (S): 0.267 -0.098 -1.827 -1.446 0.083 0.086 RESID 232 (A): 0.759 -0.087 -0.372 -0.553 0.484 0.025 RESID 233 (A): 1.979 -0.166 0.802 0.017 -0.617 0.249 RESID 234 (R): -1.197 -0.111 ----- 1.737 1.416 0.606 RESID 236 (N): ----- -0.158 ----- -0.413 -1.350 ----- RESID 239 (A): 2.929 -0.080 -0.253 0.100 -0.337 -0.155 RESID 240 (N): 0.074 0.098 -0.065 -0.920 -0.014 -0.239 RESID 241 (Q): 1.454 -0.200 0.275 -0.557 0.064 0.515 RESID 242 (T): 1.499 -0.140 -0.954 -0.666 -0.085 0.641 RESID 243 (N): 0.719 -0.159 0.553 0.736 -0.073 0.602 RESID 244 (E): 0.360 0.062 -0.266 -0.774 -0.095 -0.383 RESID 245 (A): -0.109 -0.047 -0.285 0.434 -0.483 0.208 RESID 246 (L): -2.342 0.029 0.389 0.224 0.001 0.260 RESID 247 (R): 4.508 -0.115 0.173 1.058 0.485 0.175 RESID 248 (R): -0.120 -0.122 -0.042 0.259 0.265 0.148 RESID 249 (L): -0.626 -0.196 -0.118 0.070 0.434 -0.026 RESID 250 (T): -0.670 -0.361 2.398 1.036 -0.225 0.110 RESID 251 (Q): 5.697 -0.307 -0.060 1.575 -0.218 0.415 RESID 252 (E): -1.182 -0.048 -0.659 -0.538 -0.787 -0.043 RESID 253 (G): 0.179 ----- 0.822 0.956 ----- -0.126 RESID 254 (V): -0.912 -0.647 -0.048 1.905 -0.510 -0.648 RESID 255 (D): -1.169 -0.372 -1.111 -0.595 -3.319 -0.294 RESID 256 (M): 4.877 0.286 0.216 -3.933 -1.402 -0.366 RESID 257 (E): 1.347 -0.001 0.262 -0.530 -0.096 -0.752 RESID 258 (R): 4.564 -0.187 0.529 0.899 0.078 -0.541 RESID 259 (L): -1.779 -0.114 0.334 0.035 -0.986 -0.252 RESID 260 (R): 1.935 -0.281 0.729 1.339 -0.433 0.282 RESID 261 (T): 0.118 -0.116 1.440 -0.689 -0.076 0.435 RESID 262 (S): 1.370 -0.143 0.583 1.316 -0.167 0.719 RESID 263 (L): 2.289 -0.175 -0.224 1.776 0.295 0.789 RESID 264 (G): -0.592 ----- 0.001 0.637 ----- -0.117 RESID 265 (R): -0.826 -0.033 0.725 0.255 0.159 -0.349 RESID 266 (Y): 3.700 ----- ----- ----- 0.076 0.671 RESID 267 (I): ----- -0.391 ----- 2.041 -0.669 ----- RESID 270 (L): ----- -0.175 0.754 1.151 0.589 ----- RESID 271 (E): 2.615 ----- ----- ----- ----- -0.102 RESID 272 (P): ----- -0.495 ----- 0.043 0.567 ----- RESID 273 (L): ----- -0.102 ----- -0.571 2.141 ----- RESID 274 (P): ----- -0.027 ----- -0.150 0.288 ----- RESID 275 (P): ----- -0.187 -0.615 0.170 0.302 ----- RESID 276 (D): -4.695 -0.174 0.633 -1.269 -1.782 0.117 RESID 277 (L): 1.331 0.059 -1.050 -0.921 0.313 -0.366 RESID 278 (R): 0.542 -0.333 -0.575 0.427 -1.008 -0.342 RESID 279 (R): -2.617 -0.272 0.316 -0.403 0.351 -0.221 RESID 280 (A): -0.685 -0.065 0.882 0.102 -1.310 0.012 RESID 281 (L): -0.447 0.075 -0.647 0.101 -1.239 0.077 RESID 282 (E): 1.358 -0.171 2.253 0.356 0.024 0.167 RESID 283 (S): 1.198 -0.026 -0.801 0.384 -0.529 0.443 RESID 284 (V): -6.588 0.633 -0.882 -3.903 -1.624 -0.206 RESID 285 (G): 2.687 ----- 0.017 1.582 ----- -0.116 RESID 286 (I): -0.215 -0.239 -1.129 -1.446 -1.317 -0.177 RESID 287 (N): -2.034 -0.144 ----- -0.921 -1.861 -0.375 RESID 288 (P): ----- 0.119 -1.635 -1.362 -0.417 ----- RESID 289 (F): 2.796 -0.062 -1.115 -0.060 1.503 0.007 RESID 290 (I): -1.510 -0.266 ----- 0.744 -0.117 -0.041 RESID 291 (P): ----- -0.470 -0.278 0.899 -0.491 ----- RESID 292 (E): 0.209 -0.127 -1.286 -0.449 0.341 -0.329 RESID 293 (E): -1.613 0.011 -1.276 -1.990 0.956 -0.563 RESID 294 (L): 1.861 -0.170 -0.192 0.118 -0.283 0.260 RESID 295 (S): 3.333 0.125 0.358 -1.381 2.453 -0.063 RESID 296 (L): 11.649 0.696 1.138 -0.825 3.375 -0.146 RESID 297 (V): 0.620 -0.135 -1.826 -2.481 -0.149 0.377 RESID 298 (D): 1.891 -0.118 -0.264 -0.187 0.168 0.177 RESID 299 (H): 7.997 -0.250 ----- 3.421 2.356 -0.059 RESID 300 (P): ----- -0.014 ----- 0.992 0.637 ----- RESID 301 (V): ----- -0.021 -0.061 1.707 0.202 ----- RESID 302 (L): 0.225 0.335 1.815 -0.229 -1.107 -0.067 RESID 303 (N): 2.105 0.061 0.282 0.327 0.415 0.037 RESID 304 (F): -0.081 -0.033 -1.136 0.463 0.184 0.583 RESID 305 (S): -1.576 -0.173 0.206 -0.304 -0.031 0.210 RESID 306 (A): -1.458 0.080 1.109 0.091 -0.323 -0.084 RESID 307 (A): 0.839 -0.135 0.732 0.125 0.419 -0.051 RESID 308 (L): 1.890 -0.122 -0.096 -0.125 -0.390 0.687 RESID 309 (N): 0.657 -0.245 0.369 0.731 0.092 -0.079 RESID 310 (R): -0.447 -0.093 0.254 0.835 0.335 -0.156 RESID 311 (M): -0.496 -0.151 0.739 -0.092 -0.124 0.162 RESID 312 (L): 0.455 -0.002 0.465 -0.248 -0.318 0.166 RESID 313 (A): 1.742 0.118 0.052 -0.769 -0.130 0.040 RESID 314 (S): -0.401 0.085 -1.407 -1.366 0.131 -0.037 RESID 315 (R): 2.508 -0.018 0.420 -0.173 -0.174 0.078 RESID 316 (Q): 1.863 -0.146 1.267 1.321 -2.131 0.701 RESID 317 (T): -2.197 -0.079 -0.042 -1.370 1.562 -0.426 RESID 318 (T): -4.778 0.113 ----- -1.368 0.123 -0.261 RESID 319 (T): ----- 0.143 0.063 -1.675 0.644 ----- DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 80 Average Difference: -0.702 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 94 Average Difference: 0.073 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 80 Average Difference: 0.045 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 91 Average Difference: 0.126 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 89 Average Difference: 0.012 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 80 Average Difference: -0.035 +/- 0.346 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.252 0.004 RESID 222 (L): C 176.864 176.864 176.102 0.762 RESID 222 (L): CA 55.050 55.050 54.434 0.616 RESID 222 (L): CB 42.680 42.680 41.792 0.888 RESID 223 (D): N 121.722 121.722 125.579 -3.857 RESID 223 (D): HA 4.513 4.513 4.659 -0.146 RESID 223 (D): C 176.282 176.282 176.412 -0.130 RESID 223 (D): CA 54.020 54.020 54.687 -0.666 RESID 223 (D): CB 40.810 40.810 40.029 0.781 RESID 223 (D): H 8.410 8.410 8.667 -0.257 RESID 224 (L): N 122.932 122.932 124.642 -1.710 RESID 224 (L): HA 4.129 4.129 4.102 0.027 RESID 224 (L): C 176.942 176.942 178.231 -1.289 RESID 224 (L): CA 56.060 56.060 57.490 -1.430 RESID 224 (L): CB 42.040 42.040 42.226 -0.186 RESID 224 (L): H 8.234 8.234 7.766 0.468 RESID 225 (E): N 120.486 120.486 118.768 1.718 RESID 225 (E): HA 4.112 4.112 4.034 0.078 RESID 225 (E): C 177.905 177.905 179.082 -1.177 RESID 225 (E): CA 57.800 57.800 59.345 -1.545 RESID 225 (E): CB 29.460 29.460 28.692 0.768 RESID 225 (E): H 8.335 8.335 8.804 -0.469 RESID 226 (S): N 115.684 115.684 115.595 0.089 RESID 226 (S): HA 4.163 4.163 4.206 -0.043 RESID 226 (S): C 175.778 175.778 176.093 -0.315 RESID 226 (S): CA 60.230 60.230 60.914 -0.684 RESID 226 (S): CB 62.810 62.810 62.926 -0.116 RESID 226 (S): H 8.130 8.130 8.664 -0.534 RESID 227 (A): N 125.102 125.102 123.811 1.291 RESID 227 (A): HA 4.163 4.163 4.230 -0.067 RESID 227 (A): C 178.823 178.823 179.028 -0.205 RESID 227 (A): CA 53.480 53.480 54.555 -1.075 RESID 227 (A): CB 18.770 18.770 18.532 0.238 RESID 227 (A): H 8.022 8.022 7.443 0.579 RESID 228 (R): N 119.632 119.632 118.594 1.038 RESID 228 (R): HA 4.095 4.095 4.100 -0.005 RESID 228 (R): C 177.692 177.692 178.690 -0.998 RESID 228 (R): CA 57.810 57.810 58.820 -1.010 RESID 228 (R): CB 30.250 30.250 30.127 0.123 RESID 228 (R): H 7.973 7.973 7.900 0.073 RESID 229 (L): N 121.571 121.571 117.890 3.681 RESID 229 (L): HA 4.139 4.139 4.237 -0.098 RESID 229 (L): C 178.207 178.207 178.472 -0.265 RESID 229 (L): CA 56.370 56.370 57.582 -1.212 RESID 229 (L): CB 41.910 41.910 40.809 1.101 RESID 229 (L): H 7.973 7.973 8.161 -0.188 RESID 230 (A): N 123.457 123.457 119.958 3.499 RESID 230 (A): HA 4.163 4.163 4.042 0.121 RESID 230 (A): C 178.767 178.767 179.328 -0.561 RESID 230 (A): CA 53.750 53.750 54.505 -0.755 RESID 230 (A): CB 18.930 18.930 18.035 0.895 RESID 230 (A): H 8.033 8.033 7.546 0.487 RESID 231 (S): N 113.967 113.967 114.683 -0.716 RESID 231 (S): HA 4.223 4.223 4.291 -0.068 RESID 231 (S): C 175.129 175.129 176.693 -1.564 RESID 231 (S): CA 59.200 59.200 60.328 -1.128 RESID 231 (S): CB 63.420 63.420 63.058 0.362 RESID 231 (S): H 7.993 7.993 7.543 0.450 RESID 232 (A): N 124.915 124.915 123.446 1.469 RESID 232 (A): HA 4.161 4.161 4.321 -0.160 RESID 232 (A): C 177.994 177.994 178.674 -0.680 RESID 232 (A): CA 53.580 53.580 53.851 -0.271 RESID 232 (A): CB 19.000 19.000 18.288 0.712 RESID 232 (A): H 7.991 7.991 7.745 0.246 RESID 233 (A): N 121.669 121.669 120.491 1.178 RESID 233 (A): HA 4.160 4.160 4.177 -0.017 RESID 233 (A): C 178.229 178.229 177.396 0.833 RESID 233 (A): CA 52.820 52.820 52.670 0.150 RESID 233 (A): CB 18.710 18.710 19.257 -0.547 RESID 233 (A): H 7.905 7.905 7.601 0.304 RESID 234 (R): N 119.036 119.036 115.518 3.518 RESID 234 (R): HA 4.136 4.136 4.127 0.009 RESID 234 (R): CA 56.680 56.680 56.865 -0.185 RESID 234 (R): CB 30.300 30.300 28.699 1.601 RESID 234 (R): H 7.919 7.919 7.834 0.085 RESID 236 (N): HA 4.564 4.564 4.635 -0.071 RESID 236 (N): CA 53.300 53.300 52.681 0.619 RESID 236 (N): CB 38.760 38.760 39.535 -0.775 RESID 239 (A): N 125.624 125.624 128.679 -3.055 RESID 239 (A): HA 4.168 4.168 4.286 -0.118 RESID 239 (A): C 178.666 178.666 178.308 0.358 RESID 239 (A): CA 53.790 53.790 53.923 -0.133 RESID 239 (A): CB 18.420 18.420 18.763 -0.343 RESID 239 (A): H 8.377 8.377 8.850 -0.473 RESID 240 (N): N 117.059 117.059 116.723 0.336 RESID 240 (N): HA 4.497 4.497 4.445 0.052 RESID 240 (N): C 176.920 176.920 177.259 -0.339 RESID 240 (N): CA 55.100 55.100 56.077 -0.977 RESID 240 (N): CB 38.200 38.200 38.811 -0.611 RESID 240 (N): H 8.260 8.260 8.033 0.227 RESID 241 (Q): N 120.699 120.699 118.034 2.665 RESID 241 (Q): HA 4.081 4.081 4.279 -0.198 RESID 241 (Q): C 178.565 178.565 178.304 0.261 RESID 241 (Q): CA 58.480 58.480 59.125 -0.645 RESID 241 (Q): CB 28.580 28.580 28.756 -0.176 RESID 241 (Q): H 8.251 8.251 7.722 0.529 RESID 242 (T): N 117.752 117.752 116.667 1.085 RESID 242 (T): HA 3.908 3.908 4.147 -0.239 RESID 242 (T): C 175.330 175.330 176.310 -0.980 RESID 242 (T): CA 66.630 66.630 67.469 -0.839 RESID 242 (T): CB 68.500 68.500 68.650 -0.150 RESID 242 (T): H 8.216 8.216 7.471 0.745 RESID 243 (N): N 119.988 119.988 119.554 0.434 RESID 243 (N): HA 4.350 4.350 4.499 -0.149 RESID 243 (N): C 178.028 178.028 177.430 0.598 RESID 243 (N): CA 56.220 56.220 55.701 0.519 RESID 243 (N): CB 38.000 38.000 38.070 -0.070 RESID 243 (N): H 8.288 8.288 7.743 0.545 RESID 244 (E): N 121.438 121.438 121.505 -0.067 RESID 244 (E): HA 4.117 4.117 3.949 0.168 RESID 244 (E): C 178.218 178.218 178.295 -0.077 RESID 244 (E): CA 58.720 58.720 59.713 -0.993 RESID 244 (E): CB 29.250 29.250 29.732 -0.482 RESID 244 (E): H 8.210 8.210 8.373 -0.163 RESID 245 (A): N 122.967 122.967 121.906 1.061 RESID 245 (A): HA 4.047 4.047 3.957 0.090 RESID 245 (A): C 179.483 179.483 180.144 -0.661 RESID 245 (A): CA 55.630 55.630 55.223 0.407 RESID 245 (A): CB 18.150 18.150 18.494 -0.344 RESID 245 (A): H 7.991 7.991 7.710 0.281 RESID 246 (L): N 116.564 116.564 118.552 -1.988 RESID 246 (L): HA 3.920 3.920 4.010 -0.090 RESID 246 (L): C 179.673 179.673 179.512 0.161 RESID 246 (L): CA 58.090 58.090 57.983 0.107 RESID 246 (L): CB 41.550 41.550 41.580 -0.030 RESID 246 (L): H 8.094 8.094 8.211 -0.117 RESID 247 (R): N 121.313 121.313 117.629 3.684 RESID 247 (R): HA 3.932 3.932 4.034 -0.102 RESID 247 (R): C 178.979 178.979 178.642 0.337 RESID 247 (R): CA 59.720 59.720 58.755 0.965 RESID 247 (R): CB 30.100 30.100 29.609 0.491 RESID 247 (R): H 8.065 8.065 7.876 0.189 RESID 248 (R): N 120.157 120.157 120.756 -0.599 RESID 248 (R): HA 3.934 3.934 4.152 -0.218 RESID 248 (R): C 178.811 178.811 178.623 0.188 RESID 248 (R): CA 59.470 59.470 58.666 0.805 RESID 248 (R): CB 30.100 30.100 29.956 0.144 RESID 248 (R): H 8.394 8.394 8.426 -0.032 RESID 249 (L): N 117.791 117.791 118.717 -0.926 RESID 249 (L): HA 3.899 3.899 4.056 -0.157 RESID 249 (L): C 178.722 178.722 178.839 -0.117 RESID 249 (L): CA 57.930 57.930 58.018 -0.088 RESID 249 (L): CB 41.670 41.670 41.298 0.372 RESID 249 (L): H 8.216 8.216 8.381 -0.165 RESID 250 (T): N 114.180 114.180 114.814 -0.634 RESID 250 (T): HA 3.995 3.995 4.287 -0.291 RESID 250 (T): C 178.990 178.990 176.791 2.199 RESID 250 (T): CA 66.700 66.700 65.705 0.995 RESID 250 (T): CB 68.670 68.670 68.830 -0.160 RESID 250 (T): H 7.837 7.837 7.770 0.067 RESID 251 (Q): N 123.351 123.351 118.262 5.089 RESID 251 (Q): HA 4.000 4.000 4.250 -0.250 RESID 251 (Q): C 177.658 177.658 177.618 0.040 RESID 251 (Q): CA 58.420 58.420 57.174 1.246 RESID 251 (Q): CB 28.430 28.430 28.364 0.066 RESID 251 (Q): H 8.213 8.213 7.796 0.417 RESID 252 (E): N 117.329 117.329 118.255 -0.926 RESID 252 (E): HA 4.172 4.172 4.238 -0.066 RESID 252 (E): C 176.964 176.964 177.736 -0.772 RESID 252 (E): CA 56.490 56.490 57.013 -0.523 RESID 252 (E): CB 29.430 29.430 30.056 -0.626 RESID 252 (E): H 7.880 7.880 7.894 -0.014 RESID 253 (G): N 106.318 106.318 107.848 -1.530 RESID 253 (G): C 174.838 174.838 174.526 0.312 RESID 253 (G): CA 45.670 45.670 44.615 1.055 RESID 253 (G): H 7.658 7.658 7.902 -0.244 RESID 254 (V): N 121.793 121.793 122.874 -1.081 RESID 254 (V): HA 3.540 3.540 4.084 -0.544 RESID 254 (V): C 175.039 175.039 175.326 -0.287 RESID 254 (V): CA 63.390 63.390 62.224 1.166 RESID 254 (V): CB 31.680 31.680 32.353 -0.673 RESID 254 (V): H 7.388 7.388 8.058 -0.670 RESID 255 (D): N 125.624 125.624 127.589 -1.965 RESID 255 (D): HA 4.480 4.480 4.659 -0.179 RESID 255 (D): C 176.248 176.248 177.234 -0.986 RESID 255 (D): CA 53.500 53.500 54.970 -1.470 RESID 255 (D): CB 40.080 40.080 42.453 -2.373 RESID 255 (D): H 8.388 8.388 8.624 -0.236 RESID 256 (M): N 127.494 127.494 122.646 4.848 RESID 256 (M): HA 4.304 4.304 4.079 0.225 RESID 256 (M): C 178.576 178.576 178.309 0.267 RESID 256 (M): CA 56.190 56.190 60.137 -3.947 RESID 256 (M): CB 30.870 30.870 32.426 -1.556 RESID 256 (M): H 8.491 8.491 8.771 -0.280 RESID 257 (E): N 120.486 120.486 118.466 2.020 RESID 257 (E): HA 4.139 4.139 4.204 -0.065 RESID 257 (E): C 178.990 178.990 178.716 0.274 RESID 257 (E): CA 58.930 58.930 58.976 -0.046 RESID 257 (E): CB 29.020 29.020 29.142 -0.122 RESID 257 (E): H 8.029 8.029 8.759 -0.730 RESID 258 (R): N 122.950 122.950 119.209 3.741 RESID 258 (R): HA 4.004 4.004 4.169 -0.165 RESID 258 (R): C 179.617 179.617 178.888 0.729 RESID 258 (R): CA 58.650 58.650 58.339 0.311 RESID 258 (R): CB 29.320 29.320 29.383 -0.063 RESID 258 (R): H 7.819 7.819 8.372 -0.553 RESID 259 (L): N 120.727 120.727 121.446 -0.719 RESID 259 (L): HA 3.997 3.997 4.072 -0.075 RESID 259 (L): C 178.408 178.408 178.205 0.203 RESID 259 (L): CA 58.290 58.290 58.172 0.118 RESID 259 (L): CB 40.720 40.720 41.610 -0.890 RESID 259 (L): H 8.372 8.372 8.500 -0.128 RESID 260 (R): N 120.494 120.494 118.557 1.937 RESID 260 (R): HA 3.803 3.803 3.941 -0.138 RESID 260 (R): C 179.561 179.561 178.497 1.064 RESID 260 (R): CA 60.510 60.510 59.787 0.723 RESID 260 (R): CB 29.300 29.300 30.005 -0.705 RESID 260 (R): H 8.342 8.342 8.029 0.313 RESID 261 (T): N 116.902 116.902 116.473 0.429 RESID 261 (T): HA 3.891 3.891 4.047 -0.156 RESID 261 (T): C 177.647 177.647 176.736 0.911 RESID 261 (T): CA 66.210 66.210 66.830 -0.620 RESID 261 (T): CB 68.600 68.600 68.417 0.183 RESID 261 (T): H 8.530 8.530 7.972 0.558 RESID 262 (S): N 119.054 119.054 118.233 0.821 RESID 262 (S): HA 4.095 4.095 4.163 -0.068 RESID 262 (S): C 177.188 177.188 176.409 0.779 RESID 262 (S): CA 63.230 63.230 62.437 0.793 RESID 262 (S): CB 62.900 62.900 62.920 -0.020 RESID 262 (S): H 8.645 8.645 7.852 0.793 RESID 263 (L): N 124.426 124.426 122.292 2.134 RESID 263 (L): HA 4.091 4.091 4.267 -0.176 RESID 263 (L): C 178.442 178.442 178.844 -0.402 RESID 263 (L): CA 58.180 58.180 57.158 1.022 RESID 263 (L): CB 41.650 41.650 41.420 0.230 RESID 263 (L): H 9.080 9.080 8.178 0.902 RESID 264 (G): N 106.114 106.114 105.944 0.170 RESID 264 (G): C 176.069 176.069 176.252 -0.183 RESID 264 (G): CA 47.700 47.700 46.889 0.811 RESID 264 (G): H 7.999 7.999 8.343 -0.344 RESID 265 (R): N 119.392 119.392 121.290 -1.898 RESID 265 (R): HA 4.091 4.091 4.151 -0.060 RESID 265 (R): C 178.532 178.532 178.503 0.029 RESID 265 (R): CA 58.990 58.990 58.735 0.255 RESID 265 (R): CB 30.530 30.530 30.313 0.217 RESID 265 (R): H 7.588 7.588 8.133 -0.545 RESID 266 (Y): N 122.734 122.734 120.416 2.318 RESID 266 (Y): CB 38.920 38.920 38.554 0.366 RESID 266 (Y): H 8.043 8.043 7.579 0.464 RESID 267 (I): HA 3.241 3.241 3.901 -0.660 RESID 267 (I): CA 65.030 65.030 63.039 1.991 RESID 267 (I): CB 38.060 38.060 38.829 -0.769 RESID 270 (L): HA 4.257 4.257 4.340 -0.083 RESID 270 (L): C 176.483 176.483 176.913 -0.430 RESID 270 (L): CA 55.480 55.480 55.259 0.221 RESID 270 (L): CB 42.590 42.590 41.994 0.596 RESID 271 (E): N 126.436 126.436 119.614 6.822 RESID 271 (E): H 7.838 7.838 8.016 -0.178 RESID 272 (P): HA 4.192 4.192 4.581 -0.389 RESID 272 (P): CA 62.950 62.950 62.877 0.073 RESID 272 (P): CB 32.070 32.070 32.734 -0.665 RESID 273 (L): HA 4.341 4.341 4.513 -0.172 RESID 273 (L): CA 52.770 52.770 52.566 0.204 RESID 273 (L): CB 42.170 42.170 40.146 2.024 RESID 274 (P): HA 4.655 4.655 4.730 -0.075 RESID 274 (P): CA 61.260 61.260 61.402 -0.142 RESID 274 (P): CB 31.690 31.690 31.318 0.372 RESID 275 (P): HA 4.009 4.009 4.274 -0.265 RESID 275 (P): C 178.162 178.162 178.636 -0.474 RESID 275 (P): CA 65.720 65.720 65.466 0.254 RESID 275 (P): CB 32.200 32.200 31.885 0.315 RESID 276 (D): N 114.447 114.447 118.951 -4.504 RESID 276 (D): HA 4.180 4.180 4.393 -0.213 RESID 276 (D): C 178.655 178.655 177.998 0.657 RESID 276 (D): CA 56.420 56.420 57.591 -1.171 RESID 276 (D): CB 39.050 39.050 40.806 -1.756 RESID 276 (D): H 8.613 8.613 8.543 0.070 RESID 277 (L): N 121.135 121.135 119.818 1.317 RESID 277 (L): HA 4.161 4.161 4.128 0.033 RESID 277 (L): C 178.073 178.073 178.986 -0.913 RESID 277 (L): CA 56.440 56.440 57.084 -0.644 RESID 277 (L): CB 41.370 41.370 41.149 0.221 RESID 277 (L): H 7.165 7.165 7.667 -0.502 RESID 278 (R): N 120.370 120.370 120.540 -0.170 RESID 278 (R): HA 3.526 3.526 3.901 -0.375 RESID 278 (R): C 177.804 177.804 178.297 -0.493 RESID 278 (R): CA 60.740 60.740 60.262 0.478 RESID 278 (R): CB 29.510 29.510 30.555 -1.045 RESID 278 (R): H 7.920 7.920 7.896 0.024 RESID 279 (R): N 116.422 116.422 118.363 -1.941 RESID 279 (R): HA 4.004 4.004 4.072 -0.068 RESID 279 (R): C 178.935 178.935 178.696 0.239 RESID 279 (R): CA 58.570 58.570 58.905 -0.335 RESID 279 (R): CB 29.850 29.850 29.538 0.312 RESID 279 (R): H 7.866 7.866 8.036 -0.170 RESID 280 (A): N 122.185 122.185 122.814 -0.629 RESID 280 (A): HA 4.019 4.019 4.326 -0.307 RESID 280 (A): C 180.524 180.524 179.612 0.912 RESID 280 (A): CA 54.880 54.880 54.621 0.259 RESID 280 (A): CB 17.110 17.110 18.488 -1.378 RESID 280 (A): H 7.585 7.585 7.723 -0.138 RESID 281 (L): N 118.396 118.396 118.426 -0.030 RESID 281 (L): HA 3.685 3.685 3.654 0.031 RESID 281 (L): C 178.744 178.744 179.090 -0.346 RESID 281 (L): CA 57.980 57.980 57.712 0.268 RESID 281 (L): CB 40.260 40.260 41.717 -1.457 RESID 281 (L): H 7.871 7.871 7.778 0.093 RESID 282 (E): N 119.339 119.339 118.258 1.081 RESID 282 (E): HA 3.798 3.798 3.900 -0.102 RESID 282 (E): C 181.453 181.453 179.140 2.313 RESID 282 (E): CA 59.520 59.520 59.180 0.340 RESID 282 (E): CB 29.300 29.300 29.275 0.025 RESID 282 (E): H 8.144 8.144 8.053 0.091 RESID 283 (S): N 115.959 115.959 114.029 1.930 RESID 283 (S): HA 4.208 4.208 4.222 -0.014 RESID 283 (S): C 175.353 175.353 176.390 -1.037 RESID 283 (S): CA 61.420 61.420 60.444 0.976 RESID 283 (S): CB 62.680 62.680 63.141 -0.461 RESID 283 (S): H 8.221 8.221 7.716 0.505 RESID 284 (V): N 112.019 112.019 118.173 -6.154 RESID 284 (V): HA 4.569 4.569 3.809 0.760 RESID 284 (V): C 175.520 175.520 176.818 -1.298 RESID 284 (V): CA 60.210 60.210 64.065 -3.855 RESID 284 (V): CB 30.920 30.920 32.142 -1.222 RESID 284 (V): H 7.161 7.161 7.460 -0.299 RESID 285 (G): N 107.563 107.563 105.654 1.909 RESID 285 (G): C 173.987 173.987 173.997 -0.010 RESID 285 (G): CA 46.030 46.030 44.473 1.557 RESID 285 (G): H 7.569 7.569 7.695 -0.126 RESID 286 (I): N 122.078 122.078 123.038 -0.960 RESID 286 (I): HA 3.915 3.915 4.019 -0.104 RESID 286 (I): C 173.103 173.103 174.417 -1.314 RESID 286 (I): CA 58.740 58.740 60.636 -1.895 RESID 286 (I): CB 37.080 37.080 37.187 -0.107 RESID 286 (I): H 7.763 7.763 7.792 -0.029 RESID 287 (N): N 124.693 124.693 127.151 -2.458 RESID 287 (N): HA 4.718 4.718 4.734 -0.016 RESID 287 (N): CA 50.100 50.100 51.540 -1.440 RESID 287 (N): CB 38.440 38.440 40.086 -1.646 RESID 287 (N): H 8.158 8.158 8.329 -0.171 RESID 288 (P): HA 4.194 4.194 4.082 0.112 RESID 288 (P): C 175.039 175.039 176.755 -1.716 RESID 288 (P): CA 62.930 62.930 64.037 -1.107 RESID 288 (P): CB 31.450 31.450 31.877 -0.427 RESID 289 (F): N 120.797 120.797 118.610 2.187 RESID 289 (F): HA 4.554 4.554 4.643 -0.089 RESID 289 (F): C 174.591 174.591 176.108 -1.517 RESID 289 (F): CA 57.910 57.910 57.991 -0.081 RESID 289 (F): CB 39.960 39.960 38.271 1.689 RESID 289 (F): H 7.737 7.737 7.581 0.156 RESID 290 (I): N 124.604 124.604 125.793 -1.189 RESID 290 (I): HA 4.158 4.158 4.583 -0.425 RESID 290 (I): CA 58.000 58.000 57.856 0.144 RESID 290 (I): CB 38.920 38.920 39.845 -0.925 RESID 290 (I): H 7.871 7.871 8.428 -0.557 RESID 291 (P): HA 4.192 4.192 4.690 -0.498 RESID 291 (P): C 176.640 176.640 177.382 -0.742 RESID 291 (P): CA 62.960 62.960 62.245 0.715 RESID 291 (P): CB 32.270 32.270 32.537 -0.267 RESID 292 (E): N 119.552 119.552 118.994 0.558 RESID 292 (E): HA 3.975 3.975 3.973 0.002 RESID 292 (E): C 176.920 176.920 177.788 -0.868 RESID 292 (E): CA 57.640 57.640 58.528 -0.888 RESID 292 (E): CB 29.560 29.560 29.094 0.466 RESID 292 (E): H 8.505 8.505 8.743 -0.238 RESID 293 (E): N 117.664 117.664 117.735 -0.071 RESID 293 (E): HA 4.173 4.173 4.134 0.039 RESID 293 (E): C 176.181 176.181 177.548 -1.367 RESID 293 (E): CA 56.740 56.740 58.156 -1.416 RESID 293 (E): CB 29.920 29.920 29.057 0.863 RESID 293 (E): H 8.145 8.145 8.410 -0.265 RESID 294 (L): N 121.251 121.251 119.307 1.944 RESID 294 (L): HA 4.155 4.155 4.278 -0.123 RESID 294 (L): C 176.785 176.785 177.127 -0.342 RESID 294 (L): CA 55.430 55.430 55.427 0.003 RESID 294 (L): CB 42.040 42.040 42.440 -0.400 RESID 294 (L): H 7.874 7.874 7.441 0.433 RESID 295 (S): N 115.034 115.034 111.429 3.605 RESID 295 (S): HA 4.329 4.329 4.141 0.188 RESID 295 (S): C 174.558 174.558 174.230 0.328 RESID 295 (S): CA 58.150 58.150 58.706 -0.556 RESID 295 (S): CB 63.520 63.520 61.866 1.654 RESID 295 (S): H 8.073 8.073 7.985 0.088 RESID 296 (L): N 123.661 123.661 115.271 8.390 RESID 296 (L): HA 4.302 4.302 3.526 0.776 RESID 296 (L): C 176.920 176.920 175.664 1.256 RESID 296 (L): CA 55.230 55.230 55.401 -0.171 RESID 296 (L): CB 42.490 42.490 39.384 3.106 RESID 296 (L): H 7.993 7.993 8.201 -0.208 RESID 297 (V): N 118.129 118.129 117.706 0.423 RESID 297 (V): HA 3.906 3.906 4.016 -0.110 RESID 297 (V): C 175.688 175.688 176.639 -0.951 RESID 297 (V): CA 62.810 62.810 65.100 -2.290 RESID 297 (V): CB 32.310 32.310 32.757 -0.447 RESID 297 (V): H 7.778 7.778 7.456 0.322 RESID 298 (D): N 121.455 121.455 118.797 2.658 RESID 298 (D): HA 4.574 4.574 4.674 -0.100 RESID 298 (D): C 175.017 175.017 175.589 -0.572 RESID 298 (D): CA 53.950 53.950 54.488 -0.538 RESID 298 (D): CB 40.950 40.950 41.164 -0.214 RESID 298 (D): H 8.175 8.175 7.965 0.210 RESID 299 (H): N 122.309 122.309 113.979 8.330 RESID 299 (H): HA 4.576 4.576 4.844 -0.268 RESID 299 (H): CA 56.230 56.230 52.521 3.709 RESID 299 (H): CB 32.730 32.730 30.583 2.147 RESID 299 (H): H 7.869 7.869 7.791 0.078 RESID 300 (P): HA 4.288 4.288 4.029 0.259 RESID 300 (P): CA 65.570 65.570 64.291 1.279 RESID 300 (P): CB 32.610 32.610 31.873 0.737 RESID 301 (V): HA 3.687 3.687 3.783 -0.096 RESID 301 (V): C 177.457 177.457 177.191 0.266 RESID 301 (V): CA 66.340 66.340 63.710 2.630 RESID 301 (V): CB 31.250 31.250 30.433 0.817 RESID 302 (L): N 121.989 121.989 122.544 -0.555 RESID 302 (L): HA 4.102 4.102 3.832 0.270 RESID 302 (L): C 179.953 179.953 178.066 1.887 RESID 302 (L): CA 57.890 57.890 58.617 -0.727 RESID 302 (L): CB 40.690 40.690 41.678 -0.988 RESID 302 (L): H 7.441 7.441 7.128 0.313 RESID 303 (N): N 119.534 119.534 116.758 2.776 RESID 303 (N): HA 4.403 4.403 4.363 0.040 RESID 303 (N): C 178.028 178.028 177.751 0.277 RESID 303 (N): CA 56.270 56.270 56.028 0.242 RESID 303 (N): CB 38.260 38.260 38.088 0.172 RESID 303 (N): H 8.263 8.263 8.070 0.193 RESID 304 (F): N 121.562 121.562 121.653 -0.091 RESID 304 (F): HA 4.007 4.007 4.080 -0.073 RESID 304 (F): C 176.013 176.013 177.024 -1.011 RESID 304 (F): CA 61.860 61.860 61.173 0.687 RESID 304 (F): CB 39.280 39.280 39.027 0.253 RESID 304 (F): H 8.254 8.254 7.533 0.721 RESID 305 (S): N 113.336 113.336 114.990 -1.654 RESID 305 (S): HA 3.800 3.800 3.872 -0.072 RESID 305 (S): C 176.942 176.942 176.595 0.347 RESID 305 (S): CA 61.340 61.340 61.547 -0.207 RESID 305 (S): CB 63.100 63.100 62.886 0.214 RESID 305 (S): H 8.394 8.394 8.149 0.245 RESID 306 (A): N 122.185 122.185 122.850 -0.665 RESID 306 (A): HA 4.100 4.100 4.033 0.067 RESID 306 (A): C 180.211 180.211 179.236 0.975 RESID 306 (A): CA 55.180 55.180 55.065 0.115 RESID 306 (A): CB 17.800 17.800 18.146 -0.346 RESID 306 (A): H 7.969 7.969 7.841 0.128 RESID 307 (A): N 121.687 121.687 120.713 0.974 RESID 307 (A): HA 3.894 3.894 4.067 -0.173 RESID 307 (A): C 180.188 180.188 179.504 0.684 RESID 307 (A): CA 54.790 54.790 54.599 0.191 RESID 307 (A): CB 18.730 18.730 18.336 0.394 RESID 307 (A): H 7.654 7.654 7.719 -0.065 RESID 308 (L): N 122.140 122.140 120.488 1.652 RESID 308 (L): HA 3.726 3.726 3.864 -0.138 RESID 308 (L): C 177.737 177.737 177.713 0.024 RESID 308 (L): CA 57.560 57.560 57.651 -0.090 RESID 308 (L): CB 41.140 41.140 41.483 -0.343 RESID 308 (L): H 8.430 8.430 7.748 0.682 RESID 309 (N): N 117.470 117.470 117.010 0.460 RESID 309 (N): HA 4.127 4.127 4.341 -0.214 RESID 309 (N): C 178.061 178.061 177.695 0.366 RESID 309 (N): CA 56.770 56.770 56.039 0.731 RESID 309 (N): CB 38.260 38.260 38.007 0.253 RESID 309 (N): H 8.169 8.169 8.185 -0.016 RESID 310 (R): N 119.250 119.250 119.830 -0.580 RESID 310 (R): HA 3.971 3.971 4.052 -0.081 RESID 310 (R): C 178.666 178.666 178.394 0.272 RESID 310 (R): CA 59.330 59.330 58.603 0.727 RESID 310 (R): CB 30.050 30.050 29.697 0.353 RESID 310 (R): H 7.760 7.760 7.945 -0.185 RESID 311 (M): N 120.530 120.530 120.851 -0.321 RESID 311 (M): HA 3.964 3.964 4.116 -0.152 RESID 311 (M): C 178.834 178.834 178.274 0.560 RESID 311 (M): CA 58.970 58.970 58.948 0.022 RESID 311 (M): CB 32.570 32.570 32.682 -0.112 RESID 311 (M): H 7.990 7.990 7.766 0.224 RESID 312 (L): N 118.405 118.405 118.269 0.136 RESID 312 (L): HA 4.030 4.030 3.986 0.044 RESID 312 (L): C 178.699 178.699 178.804 -0.105 RESID 312 (L): CA 56.610 56.610 57.230 -0.620 RESID 312 (L): CB 41.180 41.180 41.308 -0.128 RESID 312 (L): H 7.981 7.981 7.908 0.073 RESID 313 (A): N 122.078 122.078 122.297 -0.219 RESID 313 (A): HA 4.168 4.168 4.336 -0.168 RESID 313 (A): C 178.912 178.912 179.963 -1.051 RESID 313 (A): CA 53.950 53.950 54.826 -0.876 RESID 313 (A): CB 18.350 18.350 18.125 0.225 RESID 313 (A): H 7.765 7.765 8.065 -0.300 RESID 314 (S): N 112.775 112.775 113.226 -0.451 RESID 314 (S): HA 4.329 4.329 4.258 0.071 RESID 314 (S): C 174.770 174.770 176.045 -1.275 RESID 314 (S): CA 59.200 59.200 60.345 -1.145 RESID 314 (S): CB 63.340 63.340 63.109 0.230 RESID 314 (S): H 7.683 7.683 7.860 -0.177 RESID 315 (R): N 121.464 121.464 119.366 2.098 RESID 315 (R): HA 4.244 4.244 4.151 0.093 RESID 315 (R): C 176.338 176.338 178.664 -2.326 RESID 315 (R): CA 56.710 56.710 58.011 -1.301 RESID 315 (R): CB 30.690 30.690 30.317 0.373 RESID 315 (R): H 7.690 7.690 7.598 0.092 RESID 316 (Q): N 120.424 120.424 117.369 3.055 RESID 316 (Q): HA 4.321 4.321 4.157 0.164 RESID 316 (Q): C 176.136 176.136 177.157 -1.021 RESID 316 (Q): CA 55.570 55.570 58.318 -2.748 RESID 316 (Q): CB 29.390 29.390 29.627 -0.237 RESID 316 (Q): H 8.111 8.111 8.173 -0.062 RESID 317 (T): N 115.248 115.248 107.963 7.285 RESID 317 (T): HA 4.345 4.345 4.443 -0.098 RESID 317 (T): C 174.569 174.569 173.422 1.147 RESID 317 (T): CA 61.590 61.590 62.188 -0.598 RESID 317 (T): CB 69.540 69.540 70.309 -0.769 RESID 317 (T): H 8.150 8.150 8.074 0.076 RESID 318 (T): N 116.359 116.359 114.003 2.356 RESID 318 (T): HA 4.389 4.389 4.367 0.022 RESID 318 (T): CA 61.590 61.590 62.452 -0.862 RESID 318 (T): CB 69.800 69.800 69.983 -0.183 RESID 318 (T): H 8.148 8.148 7.903 0.245 RESID 319 (T): HA 4.299 4.299 4.623 -0.324 RESID 319 (T): C 173.483 173.483 173.452 0.031 RESID 319 (T): CA 61.340 61.340 62.443 -1.103 RESID 319 (T): CB 69.590 69.590 69.518 0.072 N HA C CA CB H RESID 223 (D): -3.857 -0.146 -0.130 -0.666 0.781 -0.257 RESID 224 (L): -1.710 0.027 -1.289 -1.430 -0.186 0.468 RESID 225 (E): 1.718 0.078 -1.177 -1.545 0.768 -0.469 RESID 226 (S): 0.089 -0.043 -0.315 -0.684 -0.116 -0.534 RESID 227 (A): 1.291 -0.067 -0.205 -1.075 0.238 0.579 RESID 228 (R): 1.038 -0.005 -0.998 -1.010 0.123 0.073 RESID 229 (L): 3.681 -0.098 -0.265 -1.212 1.101 -0.188 RESID 230 (A): 3.499 0.121 -0.561 -0.755 0.895 0.487 RESID 231 (S): -0.716 -0.068 -1.564 -1.128 0.362 0.450 RESID 232 (A): 1.469 -0.160 -0.680 -0.271 0.712 0.246 RESID 233 (A): 1.178 -0.017 0.833 0.150 -0.547 0.304 RESID 234 (R): 3.518 0.009 ----- -0.185 1.601 0.085 RESID 236 (N): ----- -0.071 ----- 0.619 -0.775 ----- RESID 239 (A): -3.055 -0.118 0.358 -0.133 -0.343 -0.473 RESID 240 (N): 0.336 0.052 -0.339 -0.977 -0.611 0.227 RESID 241 (Q): 2.665 -0.198 0.261 -0.645 -0.176 0.529 RESID 242 (T): 1.085 -0.239 -0.980 -0.839 -0.150 0.745 RESID 243 (N): 0.434 -0.149 0.598 0.519 -0.070 0.545 RESID 244 (E): -0.067 0.168 -0.077 -0.993 -0.482 -0.163 RESID 245 (A): 1.061 0.090 -0.661 0.407 -0.344 0.281 RESID 246 (L): -1.988 -0.090 0.161 0.107 -0.030 -0.117 RESID 247 (R): 3.684 -0.102 0.337 0.965 0.491 0.189 RESID 248 (R): -0.599 -0.218 0.188 0.805 0.144 -0.032 RESID 249 (L): -0.926 -0.157 -0.117 -0.088 0.372 -0.165 RESID 250 (T): -0.634 -0.291 2.199 0.995 -0.160 0.067 RESID 251 (Q): 5.089 -0.250 0.040 1.246 0.066 0.417 RESID 252 (E): -0.926 -0.066 -0.772 -0.523 -0.626 -0.014 RESID 253 (G): -1.530 ----- 0.312 1.055 ----- -0.244 RESID 254 (V): -1.081 -0.544 -0.287 1.166 -0.673 -0.670 RESID 255 (D): -1.965 -0.179 -0.986 -1.470 -2.373 -0.236 RESID 256 (M): 4.848 0.225 0.267 -3.947 -1.556 -0.280 RESID 257 (E): 2.020 -0.065 0.274 -0.046 -0.122 -0.730 RESID 258 (R): 3.741 -0.165 0.729 0.311 -0.063 -0.553 RESID 259 (L): -0.719 -0.075 0.203 0.118 -0.890 -0.128 RESID 260 (R): 1.937 -0.138 1.064 0.723 -0.705 0.313 RESID 261 (T): 0.429 -0.156 0.911 -0.620 0.183 0.558 RESID 262 (S): 0.821 -0.068 0.779 0.793 -0.020 0.793 RESID 263 (L): 2.134 -0.176 -0.402 1.022 0.230 0.902 RESID 264 (G): 0.170 ----- -0.183 0.811 ----- -0.344 RESID 265 (R): -1.898 -0.060 0.029 0.255 0.217 -0.545 RESID 266 (Y): 2.318 ----- ----- ----- 0.366 0.464 RESID 267 (I): ----- -0.660 ----- 1.991 -0.769 ----- RESID 270 (L): ----- -0.083 -0.430 0.221 0.596 ----- RESID 271 (E): 6.822 ----- ----- ----- ----- -0.178 RESID 272 (P): ----- -0.389 ----- 0.073 -0.665 ----- RESID 273 (L): ----- -0.172 ----- 0.204 2.024 ----- RESID 274 (P): ----- -0.075 ----- -0.142 0.372 ----- RESID 275 (P): ----- -0.265 -0.474 0.254 0.315 ----- RESID 276 (D): -4.504 -0.213 0.657 -1.171 -1.756 0.070 RESID 277 (L): 1.317 0.033 -0.913 -0.644 0.221 -0.502 RESID 278 (R): -0.170 -0.375 -0.493 0.478 -1.045 0.024 RESID 279 (R): -1.941 -0.068 0.239 -0.335 0.312 -0.170 RESID 280 (A): -0.629 -0.307 0.912 0.259 -1.378 -0.138 RESID 281 (L): -0.030 0.031 -0.346 0.268 -1.457 0.093 RESID 282 (E): 1.081 -0.102 2.313 0.340 0.025 0.091 RESID 283 (S): 1.930 -0.014 -1.037 0.976 -0.461 0.505 RESID 284 (V): -6.154 0.760 -1.298 -3.855 -1.222 -0.299 RESID 285 (G): 1.909 ----- -0.010 1.557 ----- -0.126 RESID 286 (I): -0.960 -0.104 -1.314 -1.895 -0.107 -0.029 RESID 287 (N): -2.458 -0.016 ----- -1.440 -1.646 -0.171 RESID 288 (P): ----- 0.112 -1.716 -1.107 -0.427 ----- RESID 289 (F): 2.187 -0.089 -1.517 -0.081 1.689 0.156 RESID 290 (I): -1.189 -0.425 ----- 0.144 -0.925 -0.557 RESID 291 (P): ----- -0.498 -0.742 0.715 -0.267 ----- RESID 292 (E): 0.558 0.002 -0.868 -0.888 0.466 -0.238 RESID 293 (E): -0.071 0.039 -1.367 -1.416 0.863 -0.265 RESID 294 (L): 1.944 -0.123 -0.342 0.003 -0.400 0.433 RESID 295 (S): 3.605 0.188 0.328 -0.556 1.654 0.088 RESID 296 (L): 8.390 0.776 1.256 -0.171 3.106 -0.208 RESID 297 (V): 0.423 -0.110 -0.951 -2.290 -0.447 0.322 RESID 298 (D): 2.658 -0.100 -0.572 -0.538 -0.214 0.210 RESID 299 (H): 8.330 -0.268 ----- 3.709 2.147 0.078 RESID 300 (P): ----- 0.259 ----- 1.279 0.737 ----- RESID 301 (V): ----- -0.096 0.266 2.630 0.817 ----- RESID 302 (L): -0.555 0.270 1.887 -0.727 -0.988 0.313 RESID 303 (N): 2.776 0.040 0.277 0.242 0.172 0.193 RESID 304 (F): -0.091 -0.073 -1.011 0.687 0.253 0.721 RESID 305 (S): -1.654 -0.072 0.347 -0.207 0.214 0.245 RESID 306 (A): -0.665 0.067 0.975 0.115 -0.346 0.128 RESID 307 (A): 0.974 -0.173 0.684 0.191 0.394 -0.065 RESID 308 (L): 1.652 -0.138 0.024 -0.090 -0.343 0.682 RESID 309 (N): 0.460 -0.214 0.366 0.731 0.253 -0.016 RESID 310 (R): -0.580 -0.081 0.272 0.727 0.353 -0.185 RESID 311 (M): -0.321 -0.152 0.560 0.022 -0.112 0.224 RESID 312 (L): 0.136 0.044 -0.105 -0.620 -0.128 0.073 RESID 313 (A): -0.219 -0.168 -1.051 -0.876 0.225 -0.300 RESID 314 (S): -0.451 0.071 -1.275 -1.145 0.230 -0.177 RESID 315 (R): 2.098 0.093 -2.326 -1.301 0.373 0.092 RESID 316 (Q): 3.055 0.164 -1.021 -2.748 -0.237 -0.062 RESID 317 (T): 7.285 -0.098 1.147 -0.598 -0.769 0.076 RESID 318 (T): 2.356 0.022 ----- -0.862 -0.183 0.245 RESID 319 (T): ----- -0.324 0.031 -1.103 0.072 ----- DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 80 Average Difference: -0.849 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 94 Average Difference: 0.062 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 80 Average Difference: 0.129 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 91 Average Difference: 0.182 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 89 Average Difference: -0.001 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 80 Average Difference: -0.049 +/- 0.363 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.483 -0.227 RESID 222 (L): C 176.864 176.864 176.125 0.739 RESID 222 (L): CA 55.050 55.050 54.807 0.243 RESID 222 (L): CB 42.680 42.680 41.328 1.352 RESID 223 (D): N 121.722 121.722 122.254 -0.532 RESID 223 (D): HA 4.513 4.513 4.735 -0.222 RESID 223 (D): C 176.282 176.282 177.268 -0.986 RESID 223 (D): CA 54.020 54.020 53.633 0.387 RESID 223 (D): CB 40.810 40.810 41.899 -1.089 RESID 223 (D): H 8.410 8.410 8.396 0.014 RESID 224 (L): N 122.932 122.932 121.344 1.588 RESID 224 (L): HA 4.129 4.129 3.932 0.198 RESID 224 (L): C 176.942 176.942 178.705 -1.763 RESID 224 (L): CA 56.060 56.060 57.917 -1.857 RESID 224 (L): CB 42.040 42.040 41.579 0.461 RESID 224 (L): H 8.234 8.234 8.013 0.221 RESID 225 (E): N 120.486 120.486 118.751 1.735 RESID 225 (E): HA 4.112 4.112 4.088 0.024 RESID 225 (E): C 177.905 177.905 179.305 -1.400 RESID 225 (E): CA 57.800 57.800 59.665 -1.865 RESID 225 (E): CB 29.460 29.460 28.858 0.602 RESID 225 (E): H 8.335 8.335 8.648 -0.313 RESID 226 (S): N 115.684 115.684 115.121 0.563 RESID 226 (S): HA 4.163 4.163 4.216 -0.053 RESID 226 (S): C 175.778 175.778 176.554 -0.776 RESID 226 (S): CA 60.230 60.230 60.685 -0.455 RESID 226 (S): CB 62.810 62.810 62.721 0.090 RESID 226 (S): H 8.130 8.130 7.735 0.395 RESID 227 (A): N 125.102 125.102 124.475 0.627 RESID 227 (A): HA 4.163 4.163 4.067 0.096 RESID 227 (A): C 178.823 178.823 179.298 -0.475 RESID 227 (A): CA 53.480 53.480 55.215 -1.735 RESID 227 (A): CB 18.770 18.770 18.597 0.173 RESID 227 (A): H 8.022 8.022 8.138 -0.116 RESID 228 (R): N 119.632 119.632 118.576 1.056 RESID 228 (R): HA 4.095 4.095 4.118 -0.023 RESID 228 (R): C 177.692 177.692 178.680 -0.988 RESID 228 (R): CA 57.810 57.810 58.915 -1.105 RESID 228 (R): CB 30.250 30.250 30.092 0.158 RESID 228 (R): H 7.973 7.973 7.955 0.018 RESID 229 (L): N 121.571 121.571 118.198 3.373 RESID 229 (L): HA 4.139 4.139 4.327 -0.188 RESID 229 (L): C 178.207 178.207 178.575 -0.368 RESID 229 (L): CA 56.370 56.370 57.677 -1.307 RESID 229 (L): CB 41.910 41.910 41.039 0.871 RESID 229 (L): H 7.973 7.973 7.922 0.051 RESID 230 (A): N 123.457 123.457 121.421 2.036 RESID 230 (A): HA 4.163 4.163 4.046 0.117 RESID 230 (A): C 178.767 178.767 179.130 -0.363 RESID 230 (A): CA 53.750 53.750 54.775 -1.025 RESID 230 (A): CB 18.930 18.930 18.216 0.714 RESID 230 (A): H 8.033 8.033 7.621 0.412 RESID 231 (S): N 113.967 113.967 113.502 0.465 RESID 231 (S): HA 4.223 4.223 4.265 -0.042 RESID 231 (S): C 175.129 175.129 176.766 -1.637 RESID 231 (S): CA 59.200 59.200 60.720 -1.520 RESID 231 (S): CB 63.420 63.420 63.384 0.036 RESID 231 (S): H 7.993 7.993 7.770 0.223 RESID 232 (A): N 124.915 124.915 122.227 2.688 RESID 232 (A): HA 4.161 4.161 4.147 0.014 RESID 232 (A): C 177.994 177.994 177.646 0.348 RESID 232 (A): CA 53.580 53.580 53.166 0.414 RESID 232 (A): CB 19.000 19.000 18.712 0.288 RESID 232 (A): H 7.991 7.991 7.785 0.206 RESID 233 (A): N 121.669 121.669 120.015 1.654 RESID 233 (A): HA 4.160 4.160 4.487 -0.327 RESID 233 (A): C 178.229 178.229 176.645 1.584 RESID 233 (A): CA 52.820 52.820 50.760 2.061 RESID 233 (A): CB 18.710 18.710 18.832 -0.122 RESID 233 (A): H 7.905 7.905 7.330 0.575 RESID 234 (R): N 119.036 119.036 121.611 -2.575 RESID 234 (R): HA 4.136 4.136 4.102 0.034 RESID 234 (R): CA 56.680 56.680 56.524 0.156 RESID 234 (R): CB 30.300 30.300 28.399 1.901 RESID 234 (R): H 7.919 7.919 7.472 0.447 RESID 236 (N): HA 4.564 4.564 4.716 -0.152 RESID 236 (N): CA 53.300 53.300 53.947 -0.647 RESID 236 (N): CB 38.760 38.760 38.237 0.523 RESID 239 (A): N 125.624 125.624 126.385 -0.761 RESID 239 (A): HA 4.168 4.168 4.315 -0.147 RESID 239 (A): C 178.666 178.666 178.169 0.497 RESID 239 (A): CA 53.790 53.790 53.858 -0.068 RESID 239 (A): CB 18.420 18.420 18.560 -0.140 RESID 239 (A): H 8.377 8.377 8.561 -0.184 RESID 240 (N): N 117.059 117.059 115.842 1.217 RESID 240 (N): HA 4.497 4.497 4.433 0.064 RESID 240 (N): C 176.920 176.920 177.193 -0.273 RESID 240 (N): CA 55.100 55.100 55.621 -0.521 RESID 240 (N): CB 38.200 38.200 38.395 -0.195 RESID 240 (N): H 8.260 8.260 8.328 -0.068 RESID 241 (Q): N 120.699 120.699 118.143 2.556 RESID 241 (Q): HA 4.081 4.081 4.376 -0.295 RESID 241 (Q): C 178.565 178.565 178.554 0.011 RESID 241 (Q): CA 58.480 58.480 58.794 -0.314 RESID 241 (Q): CB 28.580 28.580 28.617 -0.037 RESID 241 (Q): H 8.251 8.251 7.538 0.713 RESID 242 (T): N 117.752 117.752 116.402 1.350 RESID 242 (T): HA 3.908 3.908 4.206 -0.298 RESID 242 (T): C 175.330 175.330 176.579 -1.249 RESID 242 (T): CA 66.630 66.630 67.159 -0.529 RESID 242 (T): CB 68.500 68.500 68.230 0.270 RESID 242 (T): H 8.216 8.216 8.201 0.015 RESID 243 (N): N 119.988 119.988 119.814 0.174 RESID 243 (N): HA 4.350 4.350 4.371 -0.021 RESID 243 (N): C 178.028 178.028 177.243 0.785 RESID 243 (N): CA 56.220 56.220 56.848 -0.628 RESID 243 (N): CB 38.000 38.000 38.311 -0.311 RESID 243 (N): H 8.288 8.288 7.753 0.535 RESID 244 (E): N 121.438 121.438 121.198 0.240 RESID 244 (E): HA 4.117 4.117 4.015 0.102 RESID 244 (E): C 178.218 178.218 178.434 -0.216 RESID 244 (E): CA 58.720 58.720 59.697 -0.977 RESID 244 (E): CB 29.250 29.250 29.659 -0.409 RESID 244 (E): H 8.210 8.210 8.508 -0.298 RESID 245 (A): N 122.967 122.967 121.955 1.012 RESID 245 (A): HA 4.047 4.047 4.085 -0.038 RESID 245 (A): C 179.483 179.483 179.974 -0.491 RESID 245 (A): CA 55.630 55.630 55.105 0.525 RESID 245 (A): CB 18.150 18.150 18.622 -0.472 RESID 245 (A): H 7.991 7.991 7.713 0.278 RESID 246 (L): N 116.564 116.564 119.311 -2.747 RESID 246 (L): HA 3.920 3.920 3.995 -0.075 RESID 246 (L): C 179.673 179.673 179.283 0.390 RESID 246 (L): CA 58.090 58.090 58.120 -0.030 RESID 246 (L): CB 41.550 41.550 41.625 -0.075 RESID 246 (L): H 8.094 8.094 8.388 -0.294 RESID 247 (R): N 121.313 121.313 117.354 3.959 RESID 247 (R): HA 3.932 3.932 4.057 -0.125 RESID 247 (R): C 178.979 178.979 178.718 0.261 RESID 247 (R): CA 59.720 59.720 58.752 0.968 RESID 247 (R): CB 30.100 30.100 29.608 0.492 RESID 247 (R): H 8.065 8.065 7.932 0.133 RESID 248 (R): N 120.157 120.157 120.308 -0.151 RESID 248 (R): HA 3.934 3.934 4.063 -0.129 RESID 248 (R): C 178.811 178.811 178.815 -0.004 RESID 248 (R): CA 59.470 59.470 59.119 0.351 RESID 248 (R): CB 30.100 30.100 29.824 0.276 RESID 248 (R): H 8.394 8.394 8.286 0.108 RESID 249 (L): N 117.791 117.791 118.178 -0.387 RESID 249 (L): HA 3.899 3.899 4.073 -0.174 RESID 249 (L): C 178.722 178.722 178.883 -0.161 RESID 249 (L): CA 57.930 57.930 57.974 -0.044 RESID 249 (L): CB 41.670 41.670 41.216 0.454 RESID 249 (L): H 8.216 8.216 8.214 0.002 RESID 250 (T): N 114.180 114.180 114.336 -0.156 RESID 250 (T): HA 3.995 3.995 4.404 -0.409 RESID 250 (T): C 178.990 178.990 176.508 2.482 RESID 250 (T): CA 66.700 66.700 65.822 0.878 RESID 250 (T): CB 68.670 68.670 68.660 0.010 RESID 250 (T): H 7.837 7.837 7.899 -0.062 RESID 251 (Q): N 123.351 123.351 117.663 5.688 RESID 251 (Q): HA 4.000 4.000 4.292 -0.292 RESID 251 (Q): C 177.658 177.658 177.735 -0.077 RESID 251 (Q): CA 58.420 58.420 56.886 1.534 RESID 251 (Q): CB 28.430 28.430 28.741 -0.312 RESID 251 (Q): H 8.213 8.213 7.858 0.355 RESID 252 (E): N 117.329 117.329 118.213 -0.884 RESID 252 (E): HA 4.172 4.172 4.202 -0.030 RESID 252 (E): C 176.964 176.964 177.611 -0.647 RESID 252 (E): CA 56.490 56.490 57.063 -0.573 RESID 252 (E): CB 29.430 29.430 30.168 -0.738 RESID 252 (E): H 7.880 7.880 7.996 -0.116 RESID 253 (G): N 106.318 106.318 105.744 0.574 RESID 253 (G): C 174.838 174.838 174.133 0.705 RESID 253 (G): CA 45.670 45.670 44.773 0.897 RESID 253 (G): H 7.658 7.658 7.811 -0.153 RESID 254 (V): N 121.793 121.793 123.619 -1.826 RESID 254 (V): HA 3.540 3.540 4.062 -0.522 RESID 254 (V): C 175.039 175.039 175.065 -0.026 RESID 254 (V): CA 63.390 63.390 62.843 0.547 RESID 254 (V): CB 31.680 31.680 32.318 -0.638 RESID 254 (V): H 7.388 7.388 7.892 -0.504 RESID 255 (D): N 125.624 125.624 126.190 -0.566 RESID 255 (D): HA 4.480 4.480 4.664 -0.184 RESID 255 (D): C 176.248 176.248 177.510 -1.262 RESID 255 (D): CA 53.500 53.500 54.319 -0.819 RESID 255 (D): CB 40.080 40.080 43.225 -3.146 RESID 255 (D): H 8.388 8.388 8.638 -0.250 RESID 256 (M): N 127.494 127.494 122.981 4.513 RESID 256 (M): HA 4.304 4.304 4.135 0.169 RESID 256 (M): C 178.576 178.576 178.401 0.175 RESID 256 (M): CA 56.190 56.190 59.338 -3.148 RESID 256 (M): CB 30.870 30.870 32.545 -1.675 RESID 256 (M): H 8.491 8.491 8.701 -0.210 RESID 257 (E): N 120.486 120.486 118.987 1.499 RESID 257 (E): HA 4.139 4.139 4.073 0.066 RESID 257 (E): C 178.990 178.990 179.254 -0.264 RESID 257 (E): CA 58.930 58.930 59.133 -0.203 RESID 257 (E): CB 29.020 29.020 29.352 -0.332 RESID 257 (E): H 8.029 8.029 8.106 -0.077 RESID 258 (R): N 122.950 122.950 119.367 3.583 RESID 258 (R): HA 4.004 4.004 4.125 -0.121 RESID 258 (R): C 179.617 179.617 178.722 0.895 RESID 258 (R): CA 58.650 58.650 57.928 0.722 RESID 258 (R): CB 29.320 29.320 29.744 -0.424 RESID 258 (R): H 7.819 7.819 7.995 -0.176 RESID 259 (L): N 120.727 120.727 122.043 -1.316 RESID 259 (L): HA 3.997 3.997 4.081 -0.084 RESID 259 (L): C 178.408 178.408 178.406 0.002 RESID 259 (L): CA 58.290 58.290 58.279 0.011 RESID 259 (L): CB 40.720 40.720 41.642 -0.922 RESID 259 (L): H 8.372 8.372 8.409 -0.037 RESID 260 (R): N 120.494 120.494 118.223 2.271 RESID 260 (R): HA 3.803 3.803 4.061 -0.258 RESID 260 (R): C 179.561 179.561 178.758 0.803 RESID 260 (R): CA 60.510 60.510 59.228 1.282 RESID 260 (R): CB 29.300 29.300 29.607 -0.307 RESID 260 (R): H 8.342 8.342 7.981 0.361 RESID 261 (T): N 116.902 116.902 116.836 0.066 RESID 261 (T): HA 3.891 3.891 4.082 -0.191 RESID 261 (T): C 177.647 177.647 176.983 0.664 RESID 261 (T): CA 66.210 66.210 66.928 -0.718 RESID 261 (T): CB 68.600 68.600 68.452 0.148 RESID 261 (T): H 8.530 8.530 8.249 0.281 RESID 262 (S): N 119.054 119.054 117.227 1.827 RESID 262 (S): HA 4.095 4.095 4.379 -0.284 RESID 262 (S): C 177.188 177.188 176.322 0.866 RESID 262 (S): CA 63.230 63.230 61.902 1.328 RESID 262 (S): CB 62.900 62.900 62.888 0.013 RESID 262 (S): H 8.645 8.645 7.873 0.772 RESID 263 (L): N 124.426 124.426 123.033 1.393 RESID 263 (L): HA 4.091 4.091 4.425 -0.334 RESID 263 (L): C 178.442 178.442 178.878 -0.436 RESID 263 (L): CA 58.180 58.180 57.076 1.104 RESID 263 (L): CB 41.650 41.650 41.474 0.176 RESID 263 (L): H 9.080 9.080 8.410 0.670 RESID 264 (G): N 106.114 106.114 105.900 0.214 RESID 264 (G): C 176.069 176.069 175.764 0.305 RESID 264 (G): CA 47.700 47.700 46.981 0.719 RESID 264 (G): H 7.999 7.999 8.231 -0.232 RESID 265 (R): N 119.392 119.392 122.695 -3.303 RESID 265 (R): HA 4.091 4.091 4.171 -0.080 RESID 265 (R): C 178.532 178.532 178.159 0.373 RESID 265 (R): CA 58.990 58.990 58.472 0.518 RESID 265 (R): CB 30.530 30.530 30.355 0.175 RESID 265 (R): H 7.588 7.588 7.815 -0.227 RESID 266 (Y): N 122.734 122.734 120.261 2.473 RESID 266 (Y): CB 38.920 38.920 38.249 0.671 RESID 266 (Y): H 8.043 8.043 7.845 0.198 RESID 267 (I): HA 3.241 3.241 3.569 -0.328 RESID 267 (I): CA 65.030 65.030 62.495 2.535 RESID 267 (I): CB 38.060 38.060 38.542 -0.482 RESID 270 (L): HA 4.257 4.257 4.425 -0.168 RESID 270 (L): C 176.483 176.483 176.876 -0.393 RESID 270 (L): CA 55.480 55.480 54.660 0.820 RESID 270 (L): CB 42.590 42.590 41.646 0.944 RESID 271 (E): N 126.436 126.436 120.741 5.695 RESID 271 (E): H 7.838 7.838 7.651 0.187 RESID 272 (P): HA 4.192 4.192 4.582 -0.390 RESID 272 (P): CA 62.950 62.950 62.635 0.315 RESID 272 (P): CB 32.070 32.070 32.428 -0.358 RESID 273 (L): HA 4.341 4.341 4.506 -0.165 RESID 273 (L): CA 52.770 52.770 53.297 -0.527 RESID 273 (L): CB 42.170 42.170 40.954 1.216 RESID 274 (P): HA 4.655 4.655 4.774 -0.119 RESID 274 (P): CA 61.260 61.260 61.250 0.010 RESID 274 (P): CB 31.690 31.690 31.184 0.506 RESID 275 (P): HA 4.009 4.009 4.229 -0.220 RESID 275 (P): C 178.162 178.162 178.695 -0.533 RESID 275 (P): CA 65.720 65.720 65.637 0.083 RESID 275 (P): CB 32.200 32.200 31.894 0.306 RESID 276 (D): N 114.447 114.447 118.253 -3.806 RESID 276 (D): HA 4.180 4.180 4.464 -0.284 RESID 276 (D): C 178.655 178.655 178.221 0.434 RESID 276 (D): CA 56.420 56.420 57.254 -0.834 RESID 276 (D): CB 39.050 39.050 40.797 -1.747 RESID 276 (D): H 8.613 8.613 8.614 -0.001 RESID 277 (L): N 121.135 121.135 120.710 0.425 RESID 277 (L): HA 4.161 4.161 4.132 0.029 RESID 277 (L): C 178.073 178.073 178.479 -0.406 RESID 277 (L): CA 56.440 56.440 57.254 -0.814 RESID 277 (L): CB 41.370 41.370 41.390 -0.020 RESID 277 (L): H 7.165 7.165 7.570 -0.405 RESID 278 (R): N 120.370 120.370 119.873 0.497 RESID 278 (R): HA 3.526 3.526 3.878 -0.352 RESID 278 (R): C 177.804 177.804 178.366 -0.562 RESID 278 (R): CA 60.740 60.740 60.311 0.429 RESID 278 (R): CB 29.510 29.510 30.469 -0.959 RESID 278 (R): H 7.920 7.920 8.218 -0.298 RESID 279 (R): N 116.422 116.422 118.586 -2.164 RESID 279 (R): HA 4.004 4.004 4.101 -0.097 RESID 279 (R): C 178.935 178.935 178.620 0.315 RESID 279 (R): CA 58.570 58.570 58.882 -0.312 RESID 279 (R): CB 29.850 29.850 29.478 0.372 RESID 279 (R): H 7.866 7.866 8.011 -0.145 RESID 280 (A): N 122.185 122.185 123.259 -1.074 RESID 280 (A): HA 4.019 4.019 4.102 -0.083 RESID 280 (A): C 180.524 180.524 179.629 0.895 RESID 280 (A): CA 54.880 54.880 54.746 0.134 RESID 280 (A): CB 17.110 17.110 18.456 -1.346 RESID 280 (A): H 7.585 7.585 7.581 0.004 RESID 281 (L): N 118.396 118.396 118.849 -0.453 RESID 281 (L): HA 3.685 3.685 3.687 -0.002 RESID 281 (L): C 178.744 178.744 179.290 -0.546 RESID 281 (L): CA 57.980 57.980 57.781 0.199 RESID 281 (L): CB 40.260 40.260 41.660 -1.400 RESID 281 (L): H 7.871 7.871 7.831 0.040 RESID 282 (E): N 119.339 119.339 118.090 1.249 RESID 282 (E): HA 3.798 3.798 3.995 -0.197 RESID 282 (E): C 181.453 181.453 179.147 2.306 RESID 282 (E): CA 59.520 59.520 59.161 0.359 RESID 282 (E): CB 29.300 29.300 29.359 -0.059 RESID 282 (E): H 8.144 8.144 8.142 0.002 RESID 283 (S): N 115.959 115.959 114.597 1.362 RESID 283 (S): HA 4.208 4.208 4.234 -0.026 RESID 283 (S): C 175.353 175.353 176.371 -1.018 RESID 283 (S): CA 61.420 61.420 60.920 0.500 RESID 283 (S): CB 62.680 62.680 63.166 -0.486 RESID 283 (S): H 8.221 8.221 7.705 0.516 RESID 284 (V): N 112.019 112.019 119.177 -7.158 RESID 284 (V): HA 4.569 4.569 3.840 0.729 RESID 284 (V): C 175.520 175.520 177.141 -1.621 RESID 284 (V): CA 60.210 60.210 64.521 -4.311 RESID 284 (V): CB 30.920 30.920 32.234 -1.314 RESID 284 (V): H 7.161 7.161 7.417 -0.256 RESID 285 (G): N 107.563 107.563 105.321 2.242 RESID 285 (G): C 173.987 173.987 174.198 -0.211 RESID 285 (G): CA 46.030 46.030 44.764 1.266 RESID 285 (G): H 7.569 7.569 7.777 -0.208 RESID 286 (I): N 122.078 122.078 122.923 -0.845 RESID 286 (I): HA 3.915 3.915 3.975 -0.060 RESID 286 (I): C 173.103 173.103 174.552 -1.449 RESID 286 (I): CA 58.740 58.740 60.886 -2.146 RESID 286 (I): CB 37.080 37.080 37.860 -0.780 RESID 286 (I): H 7.763 7.763 7.773 -0.010 RESID 287 (N): N 124.693 124.693 126.906 -2.213 RESID 287 (N): HA 4.718 4.718 4.840 -0.122 RESID 287 (N): CA 50.100 50.100 51.174 -1.074 RESID 287 (N): CB 38.440 38.440 40.193 -1.753 RESID 287 (N): H 8.158 8.158 8.462 -0.304 RESID 288 (P): HA 4.194 4.194 4.347 -0.153 RESID 288 (P): C 175.039 175.039 176.378 -1.339 RESID 288 (P): CA 62.930 62.930 63.862 -0.932 RESID 288 (P): CB 31.450 31.450 32.030 -0.580 RESID 289 (F): N 120.797 120.797 118.614 2.183 RESID 289 (F): HA 4.554 4.554 4.563 -0.009 RESID 289 (F): C 174.591 174.591 175.435 -0.844 RESID 289 (F): CA 57.910 57.910 58.629 -0.719 RESID 289 (F): CB 39.960 39.960 38.440 1.520 RESID 289 (F): H 7.737 7.737 8.254 -0.517 RESID 290 (I): N 124.604 124.604 126.513 -1.909 RESID 290 (I): HA 4.158 4.158 4.500 -0.342 RESID 290 (I): CA 58.000 58.000 56.998 1.002 RESID 290 (I): CB 38.920 38.920 40.201 -1.281 RESID 290 (I): H 7.871 7.871 7.916 -0.045 RESID 291 (P): HA 4.192 4.192 4.606 -0.414 RESID 291 (P): C 176.640 176.640 177.118 -0.478 RESID 291 (P): CA 62.960 62.960 62.237 0.723 RESID 291 (P): CB 32.270 32.270 32.734 -0.464 RESID 292 (E): N 119.552 119.552 118.770 0.782 RESID 292 (E): HA 3.975 3.975 4.053 -0.078 RESID 292 (E): C 176.920 176.920 178.315 -1.395 RESID 292 (E): CA 57.640 57.640 58.680 -1.040 RESID 292 (E): CB 29.560 29.560 28.899 0.661 RESID 292 (E): H 8.505 8.505 8.833 -0.328 RESID 293 (E): N 117.664 117.664 118.776 -1.112 RESID 293 (E): HA 4.173 4.173 4.164 0.009 RESID 293 (E): C 176.181 176.181 177.227 -1.046 RESID 293 (E): CA 56.740 56.740 58.732 -1.992 RESID 293 (E): CB 29.920 29.920 28.889 1.031 RESID 293 (E): H 8.145 8.145 8.849 -0.704 RESID 294 (L): N 121.251 121.251 118.890 2.361 RESID 294 (L): HA 4.155 4.155 4.444 -0.289 RESID 294 (L): C 176.785 176.785 176.543 0.242 RESID 294 (L): CA 55.430 55.430 54.808 0.622 RESID 294 (L): CB 42.040 42.040 42.800 -0.759 RESID 294 (L): H 7.874 7.874 7.533 0.341 RESID 295 (S): N 115.034 115.034 112.311 2.723 RESID 295 (S): HA 4.329 4.329 4.161 0.168 RESID 295 (S): C 174.558 174.558 174.271 0.287 RESID 295 (S): CA 58.150 58.150 59.818 -1.668 RESID 295 (S): CB 63.520 63.520 61.344 2.176 RESID 295 (S): H 8.073 8.073 7.701 0.372 RESID 296 (L): N 123.661 123.661 112.024 11.637 RESID 296 (L): HA 4.302 4.302 3.406 0.896 RESID 296 (L): C 176.920 176.920 175.832 1.088 RESID 296 (L): CA 55.230 55.230 55.983 -0.753 RESID 296 (L): CB 42.490 42.490 38.961 3.529 RESID 296 (L): H 7.993 7.993 8.095 -0.102 RESID 297 (V): N 118.129 118.129 117.845 0.284 RESID 297 (V): HA 3.906 3.906 3.823 0.083 RESID 297 (V): C 175.688 175.688 176.555 -0.867 RESID 297 (V): CA 62.810 62.810 65.513 -2.703 RESID 297 (V): CB 32.310 32.310 32.497 -0.187 RESID 297 (V): H 7.778 7.778 7.515 0.263 RESID 298 (D): N 121.455 121.455 117.633 3.822 RESID 298 (D): HA 4.574 4.574 4.538 0.036 RESID 298 (D): C 175.017 175.017 175.910 -0.893 RESID 298 (D): CA 53.950 53.950 54.990 -1.040 RESID 298 (D): CB 40.950 40.950 41.346 -0.396 RESID 298 (D): H 8.175 8.175 7.649 0.526 RESID 299 (H): N 122.309 122.309 115.036 7.273 RESID 299 (H): HA 4.576 4.576 4.623 -0.047 RESID 299 (H): CA 56.230 56.230 53.645 2.585 RESID 299 (H): CB 32.730 32.730 29.699 3.031 RESID 299 (H): H 7.869 7.869 7.940 -0.071 RESID 300 (P): HA 4.288 4.288 4.317 -0.029 RESID 300 (P): CA 65.570 65.570 64.966 0.604 RESID 300 (P): CB 32.610 32.610 31.805 0.805 RESID 301 (V): HA 3.687 3.687 3.813 -0.126 RESID 301 (V): C 177.457 177.457 177.262 0.195 RESID 301 (V): CA 66.340 66.340 64.250 2.090 RESID 301 (V): CB 31.250 31.250 30.859 0.391 RESID 302 (L): N 121.989 121.989 122.365 -0.376 RESID 302 (L): HA 4.102 4.102 3.920 0.182 RESID 302 (L): C 179.953 179.953 178.293 1.660 RESID 302 (L): CA 57.890 57.890 58.398 -0.508 RESID 302 (L): CB 40.690 40.690 41.756 -1.066 RESID 302 (L): H 7.441 7.441 7.358 0.083 RESID 303 (N): N 119.534 119.534 117.041 2.493 RESID 303 (N): HA 4.403 4.403 4.403 0.000 RESID 303 (N): C 178.028 178.028 177.852 0.176 RESID 303 (N): CA 56.270 56.270 56.225 0.045 RESID 303 (N): CB 38.260 38.260 38.078 0.182 RESID 303 (N): H 8.263 8.263 8.090 0.173 RESID 304 (F): N 121.562 121.562 121.327 0.235 RESID 304 (F): HA 4.007 4.007 4.107 -0.100 RESID 304 (F): C 176.013 176.013 177.117 -1.104 RESID 304 (F): CA 61.860 61.860 61.338 0.522 RESID 304 (F): CB 39.280 39.280 39.066 0.214 RESID 304 (F): H 8.254 8.254 7.586 0.668 RESID 305 (S): N 113.336 113.336 115.069 -1.733 RESID 305 (S): HA 3.800 3.800 3.888 -0.088 RESID 305 (S): C 176.942 176.942 176.634 0.308 RESID 305 (S): CA 61.340 61.340 61.434 -0.094 RESID 305 (S): CB 63.100 63.100 63.043 0.057 RESID 305 (S): H 8.394 8.394 8.255 0.139 RESID 306 (A): N 122.185 122.185 123.427 -1.242 RESID 306 (A): HA 4.100 4.100 4.000 0.100 RESID 306 (A): C 180.211 180.211 179.134 1.077 RESID 306 (A): CA 55.180 55.180 55.072 0.108 RESID 306 (A): CB 17.800 17.800 18.128 -0.328 RESID 306 (A): H 7.969 7.969 8.079 -0.110 RESID 307 (A): N 121.687 121.687 120.706 0.981 RESID 307 (A): HA 3.894 3.894 4.049 -0.155 RESID 307 (A): C 180.188 180.188 179.490 0.698 RESID 307 (A): CA 54.790 54.790 54.658 0.132 RESID 307 (A): CB 18.730 18.730 18.338 0.392 RESID 307 (A): H 7.654 7.654 7.640 0.014 RESID 308 (L): N 122.140 122.140 120.337 1.803 RESID 308 (L): HA 3.726 3.726 3.869 -0.143 RESID 308 (L): C 177.737 177.737 177.838 -0.101 RESID 308 (L): CA 57.560 57.560 57.621 -0.061 RESID 308 (L): CB 41.140 41.140 41.514 -0.374 RESID 308 (L): H 8.430 8.430 7.598 0.832 RESID 309 (N): N 117.470 117.470 117.021 0.449 RESID 309 (N): HA 4.127 4.127 4.355 -0.228 RESID 309 (N): C 178.061 178.061 177.717 0.344 RESID 309 (N): CA 56.770 56.770 56.062 0.708 RESID 309 (N): CB 38.260 38.260 38.072 0.188 RESID 309 (N): H 8.169 8.169 8.343 -0.174 RESID 310 (R): N 119.250 119.250 119.586 -0.336 RESID 310 (R): HA 3.971 3.971 4.090 -0.119 RESID 310 (R): C 178.666 178.666 178.426 0.240 RESID 310 (R): CA 59.330 59.330 58.412 0.918 RESID 310 (R): CB 30.050 30.050 29.759 0.291 RESID 310 (R): H 7.760 7.760 7.935 -0.175 RESID 311 (M): N 120.530 120.530 120.972 -0.442 RESID 311 (M): HA 3.964 3.964 4.126 -0.162 RESID 311 (M): C 178.834 178.834 178.009 0.825 RESID 311 (M): CA 58.970 58.970 59.062 -0.092 RESID 311 (M): CB 32.570 32.570 32.690 -0.120 RESID 311 (M): H 7.990 7.990 7.729 0.261 RESID 312 (L): N 118.405 118.405 118.059 0.346 RESID 312 (L): HA 4.030 4.030 4.051 -0.021 RESID 312 (L): C 178.699 178.699 179.007 -0.308 RESID 312 (L): CA 56.610 56.610 57.081 -0.471 RESID 312 (L): CB 41.180 41.180 41.398 -0.218 RESID 312 (L): H 7.981 7.981 7.776 0.205 RESID 313 (A): N 122.078 122.078 120.919 1.159 RESID 313 (A): HA 4.168 4.168 4.132 0.036 RESID 313 (A): C 178.912 178.912 179.340 -0.428 RESID 313 (A): CA 53.950 53.950 54.786 -0.836 RESID 313 (A): CB 18.350 18.350 18.041 0.309 RESID 313 (A): H 7.765 7.765 7.857 -0.092 RESID 314 (S): N 112.775 112.775 114.080 -1.305 RESID 314 (S): HA 4.329 4.329 4.311 0.018 RESID 314 (S): C 174.770 174.770 176.185 -1.415 RESID 314 (S): CA 59.200 59.200 60.322 -1.122 RESID 314 (S): CB 63.340 63.340 62.966 0.374 RESID 314 (S): H 7.683 7.683 7.748 -0.065 RESID 315 (R): N 121.464 121.464 119.596 1.868 RESID 315 (R): HA 4.244 4.244 4.214 0.030 RESID 315 (R): C 176.338 176.338 176.954 -0.616 RESID 315 (R): CA 56.710 56.710 57.873 -1.163 RESID 315 (R): CB 30.690 30.690 30.854 -0.164 RESID 315 (R): H 7.690 7.690 7.587 0.103 RESID 316 (Q): N 120.424 120.424 116.970 3.454 RESID 316 (Q): HA 4.321 4.321 4.519 -0.198 RESID 316 (Q): C 176.136 176.136 175.511 0.625 RESID 316 (Q): CA 55.570 55.570 54.362 1.208 RESID 316 (Q): CB 29.390 29.390 31.380 -1.990 RESID 316 (Q): H 8.111 8.111 7.552 0.559 RESID 317 (T): N 115.248 115.248 114.785 0.463 RESID 317 (T): HA 4.345 4.345 4.396 -0.051 RESID 317 (T): C 174.569 174.569 174.708 -0.139 RESID 317 (T): CA 61.590 61.590 61.582 0.008 RESID 317 (T): CB 69.540 69.540 67.674 1.866 RESID 317 (T): H 8.150 8.150 8.519 -0.369 RESID 318 (T): N 116.359 116.359 120.764 -4.405 RESID 318 (T): HA 4.389 4.389 4.247 0.142 RESID 318 (T): CA 61.590 61.590 62.362 -0.772 RESID 318 (T): CB 69.800 69.800 68.686 1.114 RESID 318 (T): H 8.148 8.148 8.050 0.098 RESID 319 (T): HA 4.299 4.299 4.636 -0.337 RESID 319 (T): C 173.483 173.483 174.532 -1.049 RESID 319 (T): CA 61.340 61.340 61.188 0.152 RESID 319 (T): CB 69.590 69.590 70.197 -0.607 N HA C CA CB H RESID 223 (D): -0.532 -0.222 -0.986 0.387 -1.089 0.014 RESID 224 (L): 1.588 0.198 -1.763 -1.857 0.461 0.221 RESID 225 (E): 1.735 0.024 -1.400 -1.865 0.602 -0.313 RESID 226 (S): 0.563 -0.053 -0.776 -0.455 0.090 0.395 RESID 227 (A): 0.627 0.096 -0.475 -1.735 0.173 -0.116 RESID 228 (R): 1.056 -0.023 -0.988 -1.105 0.158 0.018 RESID 229 (L): 3.373 -0.188 -0.368 -1.307 0.871 0.051 RESID 230 (A): 2.036 0.117 -0.363 -1.025 0.714 0.412 RESID 231 (S): 0.465 -0.042 -1.637 -1.520 0.036 0.223 RESID 232 (A): 2.688 0.014 0.348 0.414 0.288 0.206 RESID 233 (A): 1.654 -0.327 1.584 2.061 -0.122 0.575 RESID 234 (R): -2.575 0.034 ----- 0.156 1.901 0.447 RESID 236 (N): ----- -0.152 ----- -0.647 0.523 ----- RESID 239 (A): -0.761 -0.147 0.497 -0.068 -0.140 -0.184 RESID 240 (N): 1.217 0.064 -0.273 -0.521 -0.195 -0.068 RESID 241 (Q): 2.556 -0.295 0.011 -0.314 -0.037 0.713 RESID 242 (T): 1.350 -0.298 -1.249 -0.529 0.270 0.015 RESID 243 (N): 0.174 -0.021 0.785 -0.628 -0.311 0.535 RESID 244 (E): 0.240 0.102 -0.216 -0.977 -0.409 -0.298 RESID 245 (A): 1.012 -0.038 -0.491 0.525 -0.472 0.278 RESID 246 (L): -2.747 -0.075 0.390 -0.030 -0.075 -0.294 RESID 247 (R): 3.959 -0.125 0.261 0.968 0.492 0.133 RESID 248 (R): -0.151 -0.129 -0.004 0.351 0.276 0.108 RESID 249 (L): -0.387 -0.174 -0.161 -0.044 0.454 0.002 RESID 250 (T): -0.156 -0.409 2.482 0.878 0.010 -0.062 RESID 251 (Q): 5.688 -0.292 -0.077 1.534 -0.312 0.355 RESID 252 (E): -0.884 -0.030 -0.647 -0.573 -0.738 -0.116 RESID 253 (G): 0.574 ----- 0.705 0.897 ----- -0.153 RESID 254 (V): -1.826 -0.522 -0.026 0.547 -0.638 -0.504 RESID 255 (D): -0.566 -0.184 -1.262 -0.819 -3.146 -0.250 RESID 256 (M): 4.513 0.169 0.175 -3.148 -1.675 -0.210 RESID 257 (E): 1.499 0.066 -0.264 -0.203 -0.332 -0.077 RESID 258 (R): 3.583 -0.121 0.895 0.722 -0.424 -0.176 RESID 259 (L): -1.316 -0.084 0.002 0.011 -0.922 -0.037 RESID 260 (R): 2.271 -0.258 0.803 1.282 -0.307 0.361 RESID 261 (T): 0.066 -0.191 0.664 -0.718 0.148 0.281 RESID 262 (S): 1.827 -0.284 0.866 1.328 0.013 0.772 RESID 263 (L): 1.393 -0.334 -0.436 1.104 0.176 0.670 RESID 264 (G): 0.214 ----- 0.305 0.719 ----- -0.232 RESID 265 (R): -3.303 -0.080 0.373 0.518 0.175 -0.227 RESID 266 (Y): 2.473 ----- ----- ----- 0.671 0.198 RESID 267 (I): ----- -0.328 ----- 2.535 -0.482 ----- RESID 270 (L): ----- -0.168 -0.393 0.820 0.944 ----- RESID 271 (E): 5.695 ----- ----- ----- ----- 0.187 RESID 272 (P): ----- -0.390 ----- 0.315 -0.358 ----- RESID 273 (L): ----- -0.165 ----- -0.527 1.216 ----- RESID 274 (P): ----- -0.119 ----- 0.010 0.506 ----- RESID 275 (P): ----- -0.220 -0.533 0.083 0.306 ----- RESID 276 (D): -3.806 -0.284 0.434 -0.834 -1.747 -0.001 RESID 277 (L): 0.425 0.029 -0.406 -0.814 -0.020 -0.405 RESID 278 (R): 0.497 -0.352 -0.562 0.429 -0.959 -0.298 RESID 279 (R): -2.164 -0.097 0.315 -0.312 0.372 -0.145 RESID 280 (A): -1.074 -0.083 0.895 0.134 -1.346 0.004 RESID 281 (L): -0.453 -0.002 -0.546 0.199 -1.400 0.040 RESID 282 (E): 1.249 -0.197 2.306 0.359 -0.059 0.002 RESID 283 (S): 1.362 -0.026 -1.018 0.500 -0.486 0.516 RESID 284 (V): -7.158 0.729 -1.621 -4.311 -1.314 -0.256 RESID 285 (G): 2.242 ----- -0.211 1.266 ----- -0.208 RESID 286 (I): -0.845 -0.060 -1.449 -2.146 -0.780 -0.010 RESID 287 (N): -2.213 -0.122 ----- -1.074 -1.753 -0.304 RESID 288 (P): ----- -0.153 -1.339 -0.932 -0.580 ----- RESID 289 (F): 2.183 -0.009 -0.844 -0.719 1.520 -0.517 RESID 290 (I): -1.909 -0.342 ----- 1.002 -1.281 -0.045 RESID 291 (P): ----- -0.414 -0.478 0.723 -0.464 ----- RESID 292 (E): 0.782 -0.078 -1.395 -1.040 0.661 -0.328 RESID 293 (E): -1.112 0.009 -1.046 -1.992 1.031 -0.704 RESID 294 (L): 2.361 -0.289 0.242 0.622 -0.759 0.341 RESID 295 (S): 2.723 0.168 0.287 -1.668 2.176 0.372 RESID 296 (L): 11.637 0.896 1.088 -0.753 3.529 -0.102 RESID 297 (V): 0.284 0.083 -0.867 -2.703 -0.187 0.263 RESID 298 (D): 3.822 0.036 -0.893 -1.040 -0.396 0.526 RESID 299 (H): 7.273 -0.047 ----- 2.585 3.031 -0.071 RESID 300 (P): ----- -0.029 ----- 0.604 0.805 ----- RESID 301 (V): ----- -0.126 0.195 2.090 0.391 ----- RESID 302 (L): -0.376 0.182 1.660 -0.508 -1.066 0.083 RESID 303 (N): 2.493 0.000 0.176 0.045 0.182 0.173 RESID 304 (F): 0.235 -0.100 -1.104 0.522 0.214 0.668 RESID 305 (S): -1.733 -0.088 0.308 -0.094 0.057 0.139 RESID 306 (A): -1.242 0.100 1.077 0.108 -0.328 -0.110 RESID 307 (A): 0.981 -0.155 0.698 0.132 0.392 0.014 RESID 308 (L): 1.803 -0.143 -0.101 -0.061 -0.374 0.832 RESID 309 (N): 0.449 -0.228 0.344 0.708 0.188 -0.174 RESID 310 (R): -0.336 -0.119 0.240 0.918 0.291 -0.175 RESID 311 (M): -0.442 -0.162 0.825 -0.092 -0.120 0.261 RESID 312 (L): 0.346 -0.021 -0.308 -0.471 -0.218 0.205 RESID 313 (A): 1.159 0.036 -0.428 -0.836 0.309 -0.092 RESID 314 (S): -1.305 0.018 -1.415 -1.122 0.374 -0.065 RESID 315 (R): 1.868 0.030 -0.616 -1.163 -0.164 0.103 RESID 316 (Q): 3.454 -0.198 0.625 1.208 -1.990 0.559 RESID 317 (T): 0.463 -0.051 -0.139 0.008 1.866 -0.369 RESID 318 (T): -4.405 0.142 ----- -0.772 1.114 0.098 RESID 319 (T): ----- -0.337 -1.049 0.152 -0.607 ----- DATA CS_STAT_INFO N RMS: 2.682 ppm Count: 80 Average Difference: -0.755 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 94 Average Difference: 0.074 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 80 Average Difference: 0.113 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 91 Average Difference: 0.147 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 89 Average Difference: -0.008 +/- 0.996 ppm DATA CS_STAT_INFO HN RMS: 0.322 ppm Count: 80 Average Difference: -0.058 +/- 0.319 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 222 (L): HA 4.256 4.256 4.752 -0.496 RESID 222 (L): C 176.864 176.864 176.679 0.185 RESID 222 (L): CA 55.050 55.050 54.529 0.521 RESID 222 (L): CB 42.680 42.680 42.648 0.032 RESID 223 (D): N 121.722 121.722 119.255 2.467 RESID 223 (D): HA 4.513 4.513 4.347 0.166 RESID 223 (D): C 176.282 176.282 176.457 -0.175 RESID 223 (D): CA 54.020 54.020 54.570 -0.550 RESID 223 (D): CB 40.810 40.810 40.736 0.074 RESID 223 (D): H 8.410 8.410 8.706 -0.296 RESID 224 (L): N 122.932 122.932 118.797 4.135 RESID 224 (L): HA 4.129 4.129 4.027 0.102 RESID 224 (L): C 176.942 176.942 178.398 -1.456 RESID 224 (L): CA 56.060 56.060 56.379 -0.319 RESID 224 (L): CB 42.040 42.040 41.852 0.188 RESID 224 (L): H 8.234 8.234 8.513 -0.279 RESID 225 (E): N 120.486 120.486 119.847 0.639 RESID 225 (E): HA 4.112 4.112 3.962 0.150 RESID 225 (E): C 177.905 177.905 178.939 -1.034 RESID 225 (E): CA 57.800 57.800 59.575 -1.775 RESID 225 (E): CB 29.460 29.460 29.043 0.417 RESID 225 (E): H 8.335 8.335 8.770 -0.435 RESID 226 (S): N 115.684 115.684 115.846 -0.162 RESID 226 (S): HA 4.163 4.163 4.259 -0.096 RESID 226 (S): C 175.778 175.778 176.032 -0.254 RESID 226 (S): CA 60.230 60.230 61.075 -0.845 RESID 226 (S): CB 62.810 62.810 63.049 -0.239 RESID 226 (S): H 8.130 8.130 7.878 0.252 RESID 227 (A): N 125.102 125.102 123.758 1.344 RESID 227 (A): HA 4.163 4.163 4.175 -0.012 RESID 227 (A): C 178.823 178.823 179.332 -0.509 RESID 227 (A): CA 53.480 53.480 54.907 -1.427 RESID 227 (A): CB 18.770 18.770 18.551 0.219 RESID 227 (A): H 8.022 8.022 7.495 0.527 RESID 228 (R): N 119.632 119.632 118.405 1.227 RESID 228 (R): HA 4.095 4.095 4.150 -0.055 RESID 228 (R): C 177.692 177.692 178.542 -0.850 RESID 228 (R): CA 57.810 57.810 57.944 -0.134 RESID 228 (R): CB 30.250 30.250 29.346 0.904 RESID 228 (R): H 7.973 7.973 8.052 -0.079 RESID 229 (L): N 121.571 121.571 118.541 3.030 RESID 229 (L): HA 4.139 4.139 4.375 -0.236 RESID 229 (L): C 178.207 178.207 178.693 -0.486 RESID 229 (L): CA 56.370 56.370 57.669 -1.299 RESID 229 (L): CB 41.910 41.910 40.871 1.039 RESID 229 (L): H 7.973 7.973 7.516 0.457 RESID 230 (A): N 123.457 123.457 121.383 2.074 RESID 230 (A): HA 4.163 4.163 3.958 0.205 RESID 230 (A): C 178.767 178.767 179.353 -0.586 RESID 230 (A): CA 53.750 53.750 55.023 -1.273 RESID 230 (A): CB 18.930 18.930 18.205 0.725 RESID 230 (A): H 8.033 8.033 7.727 0.306 RESID 231 (S): N 113.967 113.967 114.085 -0.118 RESID 231 (S): HA 4.223 4.223 4.202 0.021 RESID 231 (S): C 175.129 175.129 176.574 -1.445 RESID 231 (S): CA 59.200 59.200 61.205 -2.005 RESID 231 (S): CB 63.420 63.420 63.068 0.352 RESID 231 (S): H 7.993 7.993 7.864 0.129 RESID 232 (A): N 124.915 124.915 123.275 1.640 RESID 232 (A): HA 4.161 4.161 4.137 0.024 RESID 232 (A): C 177.994 177.994 179.137 -1.143 RESID 232 (A): CA 53.580 53.580 54.486 -0.906 RESID 232 (A): CB 19.000 19.000 18.402 0.598 RESID 232 (A): H 7.991 7.991 7.786 0.205 RESID 233 (A): N 121.669 121.669 120.215 1.454 RESID 233 (A): HA 4.160 4.160 4.090 0.070 RESID 233 (A): C 178.229 178.229 179.303 -1.074 RESID 233 (A): CA 52.820 52.820 53.641 -0.821 RESID 233 (A): CB 18.710 18.710 18.351 0.359 RESID 233 (A): H 7.905 7.905 7.740 0.165 RESID 234 (R): N 119.036 119.036 117.869 1.167 RESID 234 (R): HA 4.136 4.136 3.936 0.200 RESID 234 (R): CA 56.680 56.680 57.985 -1.305 RESID 234 (R): CB 30.300 30.300 30.432 -0.132 RESID 234 (R): H 7.919 7.919 7.672 0.247 RESID 236 (N): HA 4.564 4.564 4.776 -0.212 RESID 236 (N): CA 53.300 53.300 52.391 0.909 RESID 236 (N): CB 38.760 38.760 39.701 -0.941 RESID 239 (A): N 125.624 125.624 124.059 1.565 RESID 239 (A): HA 4.168 4.168 4.190 -0.022 RESID 239 (A): C 178.666 178.666 179.193 -0.527 RESID 239 (A): CA 53.790 53.790 54.717 -0.927 RESID 239 (A): CB 18.420 18.420 18.881 -0.461 RESID 239 (A): H 8.377 8.377 8.577 -0.200 RESID 240 (N): N 117.059 117.059 116.759 0.300 RESID 240 (N): HA 4.497 4.497 4.459 0.038 RESID 240 (N): C 176.920 176.920 177.390 -0.470 RESID 240 (N): CA 55.100 55.100 55.962 -0.862 RESID 240 (N): CB 38.200 38.200 38.102 0.098 RESID 240 (N): H 8.260 8.260 8.640 -0.380 RESID 241 (Q): N 120.699 120.699 118.498 2.201 RESID 241 (Q): HA 4.081 4.081 4.300 -0.219 RESID 241 (Q): C 178.565 178.565 178.523 0.042 RESID 241 (Q): CA 58.480 58.480 59.161 -0.681 RESID 241 (Q): CB 28.580 28.580 28.555 0.024 RESID 241 (Q): H 8.251 8.251 8.559 -0.308 RESID 242 (T): N 117.752 117.752 116.830 0.922 RESID 242 (T): HA 3.908 3.908 4.060 -0.152 RESID 242 (T): C 175.330 175.330 176.252 -0.922 RESID 242 (T): CA 66.630 66.630 67.547 -0.917 RESID 242 (T): CB 68.500 68.500 68.611 -0.111 RESID 242 (T): H 8.216 8.216 7.582 0.634 RESID 243 (N): N 119.988 119.988 119.554 0.434 RESID 243 (N): HA 4.350 4.350 4.442 -0.092 RESID 243 (N): C 178.028 178.028 177.303 0.725 RESID 243 (N): CA 56.220 56.220 56.551 -0.331 RESID 243 (N): CB 38.000 38.000 38.409 -0.409 RESID 243 (N): H 8.288 8.288 7.857 0.431 RESID 244 (E): N 121.438 121.438 121.563 -0.125 RESID 244 (E): HA 4.117 4.117 4.060 0.057 RESID 244 (E): C 178.218 178.218 178.299 -0.081 RESID 244 (E): CA 58.720 58.720 59.626 -0.906 RESID 244 (E): CB 29.250 29.250 29.607 -0.357 RESID 244 (E): H 8.210 8.210 8.514 -0.304 RESID 245 (A): N 122.967 122.967 122.894 0.073 RESID 245 (A): HA 4.047 4.047 4.073 -0.026 RESID 245 (A): C 179.483 179.483 179.825 -0.342 RESID 245 (A): CA 55.630 55.630 55.325 0.305 RESID 245 (A): CB 18.150 18.150 18.627 -0.477 RESID 245 (A): H 7.991 7.991 7.735 0.256 RESID 246 (L): N 116.564 116.564 118.854 -2.290 RESID 246 (L): HA 3.920 3.920 3.922 -0.002 RESID 246 (L): C 179.673 179.673 179.343 0.330 RESID 246 (L): CA 58.090 58.090 57.937 0.153 RESID 246 (L): CB 41.550 41.550 41.537 0.013 RESID 246 (L): H 8.094 8.094 8.019 0.075 RESID 247 (R): N 121.313 121.313 117.245 4.068 RESID 247 (R): HA 3.932 3.932 4.041 -0.109 RESID 247 (R): C 178.979 178.979 178.772 0.207 RESID 247 (R): CA 59.720 59.720 58.896 0.824 RESID 247 (R): CB 30.100 30.100 29.629 0.471 RESID 247 (R): H 8.065 8.065 7.936 0.129 RESID 248 (R): N 120.157 120.157 120.380 -0.223 RESID 248 (R): HA 3.934 3.934 4.061 -0.127 RESID 248 (R): C 178.811 178.811 178.997 -0.186 RESID 248 (R): CA 59.470 59.470 59.426 0.044 RESID 248 (R): CB 30.100 30.100 30.116 -0.016 RESID 248 (R): H 8.394 8.394 8.254 0.140 RESID 249 (L): N 117.791 117.791 118.773 -0.982 RESID 249 (L): HA 3.899 3.899 4.044 -0.145 RESID 249 (L): C 178.722 178.722 179.058 -0.336 RESID 249 (L): CA 57.930 57.930 57.887 0.043 RESID 249 (L): CB 41.670 41.670 41.359 0.310 RESID 249 (L): H 8.216 8.216 8.220 -0.004 RESID 250 (T): N 114.180 114.180 114.671 -0.491 RESID 250 (T): HA 3.995 3.995 4.279 -0.284 RESID 250 (T): C 178.990 178.990 176.782 2.208 RESID 250 (T): CA 66.700 66.700 66.126 0.574 RESID 250 (T): CB 68.670 68.670 68.680 -0.010 RESID 250 (T): H 7.837 7.837 7.837 0.000 RESID 251 (Q): N 123.351 123.351 118.385 4.966 RESID 251 (Q): HA 4.000 4.000 4.319 -0.319 RESID 251 (Q): C 177.658 177.658 177.457 0.201 RESID 251 (Q): CA 58.420 58.420 57.164 1.256 RESID 251 (Q): CB 28.430 28.430 28.254 0.176 RESID 251 (Q): H 8.213 8.213 7.738 0.475 RESID 252 (E): N 117.329 117.329 120.340 -3.011 RESID 252 (E): HA 4.172 4.172 4.263 -0.091 RESID 252 (E): C 176.964 176.964 177.099 -0.135 RESID 252 (E): CA 56.490 56.490 56.718 -0.228 RESID 252 (E): CB 29.430 29.430 30.418 -0.988 RESID 252 (E): H 7.880 7.880 7.990 -0.110 RESID 253 (G): N 106.318 106.318 108.163 -1.845 RESID 253 (G): C 174.838 174.838 173.558 1.280 RESID 253 (G): CA 45.670 45.670 44.668 1.002 RESID 253 (G): H 7.658 7.658 7.937 -0.279 RESID 254 (V): N 121.793 121.793 120.646 1.147 RESID 254 (V): HA 3.540 3.540 4.412 -0.872 RESID 254 (V): C 175.039 175.039 174.834 0.205 RESID 254 (V): CA 63.390 63.390 60.240 3.150 RESID 254 (V): CB 31.680 31.680 33.338 -1.658 RESID 254 (V): H 7.388 7.388 8.015 -0.627 RESID 255 (D): N 125.624 125.624 127.109 -1.485 RESID 255 (D): HA 4.480 4.480 4.610 -0.130 RESID 255 (D): C 176.248 176.248 177.344 -1.096 RESID 255 (D): CA 53.500 53.500 54.312 -0.812 RESID 255 (D): CB 40.080 40.080 42.543 -2.463 RESID 255 (D): H 8.388 8.388 8.798 -0.410 RESID 256 (M): N 127.494 127.494 123.958 3.536 RESID 256 (M): HA 4.304 4.304 4.127 0.177 RESID 256 (M): C 178.576 178.576 178.213 0.363 RESID 256 (M): CA 56.190 56.190 59.021 -2.831 RESID 256 (M): CB 30.870 30.870 32.322 -1.452 RESID 256 (M): H 8.491 8.491 8.599 -0.108 RESID 257 (E): N 120.486 120.486 118.745 1.741 RESID 257 (E): HA 4.139 4.139 3.991 0.148 RESID 257 (E): C 178.990 178.990 179.163 -0.173 RESID 257 (E): CA 58.930 58.930 59.392 -0.462 RESID 257 (E): CB 29.020 29.020 29.369 -0.349 RESID 257 (E): H 8.029 8.029 8.135 -0.106 RESID 258 (R): N 122.950 122.950 119.525 3.425 RESID 258 (R): HA 4.004 4.004 4.145 -0.141 RESID 258 (R): C 179.617 179.617 178.959 0.658 RESID 258 (R): CA 58.650 58.650 58.100 0.550 RESID 258 (R): CB 29.320 29.320 29.724 -0.404 RESID 258 (R): H 7.819 7.819 8.033 -0.214 RESID 259 (L): N 120.727 120.727 121.519 -0.792 RESID 259 (L): HA 3.997 3.997 4.088 -0.091 RESID 259 (L): C 178.408 178.408 178.259 0.149 RESID 259 (L): CA 58.290 58.290 58.163 0.127 RESID 259 (L): CB 40.720 40.720 41.719 -0.999 RESID 259 (L): H 8.372 8.372 8.387 -0.015 RESID 260 (R): N 120.494 120.494 118.528 1.966 RESID 260 (R): HA 3.803 3.803 4.101 -0.298 RESID 260 (R): C 179.561 179.561 178.700 0.861 RESID 260 (R): CA 60.510 60.510 59.233 1.277 RESID 260 (R): CB 29.300 29.300 29.780 -0.481 RESID 260 (R): H 8.342 8.342 8.077 0.265 RESID 261 (T): N 116.902 116.902 116.606 0.296 RESID 261 (T): HA 3.891 3.891 4.066 -0.175 RESID 261 (T): C 177.647 177.647 176.759 0.888 RESID 261 (T): CA 66.210 66.210 66.951 -0.741 RESID 261 (T): CB 68.600 68.600 68.248 0.352 RESID 261 (T): H 8.530 8.530 8.229 0.301 RESID 262 (S): N 119.054 119.054 117.715 1.339 RESID 262 (S): HA 4.095 4.095 4.276 -0.181 RESID 262 (S): C 177.188 177.188 176.741 0.447 RESID 262 (S): CA 63.230 63.230 61.211 2.019 RESID 262 (S): CB 62.900 62.900 62.719 0.181 RESID 262 (S): H 8.645 8.645 7.984 0.661 RESID 263 (L): N 124.426 124.426 121.836 2.590 RESID 263 (L): HA 4.091 4.091 4.432 -0.341 RESID 263 (L): C 178.442 178.442 178.902 -0.460 RESID 263 (L): CA 58.180 58.180 57.109 1.071 RESID 263 (L): CB 41.650 41.650 41.391 0.259 RESID 263 (L): H 9.080 9.080 8.260 0.820 RESID 264 (G): N 106.114 106.114 106.864 -0.750 RESID 264 (G): C 176.069 176.069 176.247 -0.178 RESID 264 (G): CA 47.700 47.700 46.957 0.743 RESID 264 (G): H 7.999 7.999 8.423 -0.424 RESID 265 (R): N 119.392 119.392 121.671 -2.279 RESID 265 (R): HA 4.091 4.091 4.059 0.032 RESID 265 (R): C 178.532 178.532 178.102 0.430 RESID 265 (R): CA 58.990 58.990 59.261 -0.271 RESID 265 (R): CB 30.530 30.530 30.167 0.363 RESID 265 (R): H 7.588 7.588 8.173 -0.585 RESID 266 (Y): N 122.734 122.734 121.808 0.926 RESID 266 (Y): CB 38.920 38.920 38.450 0.469 RESID 266 (Y): H 8.043 8.043 7.785 0.258 RESID 267 (I): HA 3.241 3.241 3.432 -0.191 RESID 267 (I): CA 65.030 65.030 63.803 1.227 RESID 267 (I): CB 38.060 38.060 38.262 -0.202 RESID 270 (L): HA 4.257 4.257 4.002 0.255 RESID 270 (L): C 176.483 176.483 176.337 0.146 RESID 270 (L): CA 55.480 55.480 56.010 -0.530 RESID 270 (L): CB 42.590 42.590 39.794 2.796 RESID 271 (E): N 126.436 126.436 118.343 8.093 RESID 271 (E): H 7.838 7.838 7.988 -0.150 RESID 272 (P): HA 4.192 4.192 4.405 -0.213 RESID 272 (P): CA 62.950 62.950 62.902 0.048 RESID 272 (P): CB 32.070 32.070 32.265 -0.195 RESID 273 (L): HA 4.341 4.341 4.860 -0.519 RESID 273 (L): CA 52.770 52.770 51.385 1.385 RESID 273 (L): CB 42.170 42.170 42.575 -0.405 RESID 274 (P): HA 4.655 4.655 4.681 -0.026 RESID 274 (P): CA 61.260 61.260 61.664 -0.404 RESID 274 (P): CB 31.690 31.690 30.939 0.751 RESID 275 (P): HA 4.009 4.009 4.207 -0.198 RESID 275 (P): C 178.162 178.162 178.788 -0.626 RESID 275 (P): CA 65.720 65.720 65.686 0.035 RESID 275 (P): CB 32.200 32.200 31.954 0.246 RESID 276 (D): N 114.447 114.447 119.352 -4.905 RESID 276 (D): HA 4.180 4.180 4.396 -0.216 RESID 276 (D): C 178.655 178.655 178.383 0.272 RESID 276 (D): CA 56.420 56.420 57.284 -0.864 RESID 276 (D): CB 39.050 39.050 40.730 -1.680 RESID 276 (D): H 8.613 8.613 8.492 0.121 RESID 277 (L): N 121.135 121.135 119.917 1.218 RESID 277 (L): HA 4.161 4.161 4.069 0.092 RESID 277 (L): C 178.073 178.073 179.073 -1.000 RESID 277 (L): CA 56.440 56.440 57.514 -1.074 RESID 277 (L): CB 41.370 41.370 40.993 0.376 RESID 277 (L): H 7.165 7.165 7.657 -0.492 RESID 278 (R): N 120.370 120.370 120.078 0.292 RESID 278 (R): HA 3.526 3.526 3.825 -0.299 RESID 278 (R): C 177.804 177.804 178.298 -0.494 RESID 278 (R): CA 60.740 60.740 60.227 0.513 RESID 278 (R): CB 29.510 29.510 30.504 -0.994 RESID 278 (R): H 7.920 7.920 8.266 -0.346 RESID 279 (R): N 116.422 116.422 118.792 -2.370 RESID 279 (R): HA 4.004 4.004 4.381 -0.377 RESID 279 (R): C 178.935 178.935 178.768 0.167 RESID 279 (R): CA 58.570 58.570 58.679 -0.109 RESID 279 (R): CB 29.850 29.850 29.658 0.192 RESID 279 (R): H 7.866 7.866 7.990 -0.124 RESID 280 (A): N 122.185 122.185 122.995 -0.810 RESID 280 (A): HA 4.019 4.019 4.101 -0.082 RESID 280 (A): C 180.524 180.524 179.359 1.165 RESID 280 (A): CA 54.880 54.880 54.731 0.149 RESID 280 (A): CB 17.110 17.110 18.500 -1.390 RESID 280 (A): H 7.585 7.585 7.762 -0.177 RESID 281 (L): N 118.396 118.396 118.892 -0.496 RESID 281 (L): HA 3.685 3.685 3.604 0.081 RESID 281 (L): C 178.744 178.744 179.318 -0.574 RESID 281 (L): CA 57.980 57.980 57.763 0.217 RESID 281 (L): CB 40.260 40.260 41.541 -1.281 RESID 281 (L): H 7.871 7.871 7.704 0.167 RESID 282 (E): N 119.339 119.339 117.676 1.663 RESID 282 (E): HA 3.798 3.798 3.969 -0.171 RESID 282 (E): C 181.453 181.453 179.144 2.309 RESID 282 (E): CA 59.520 59.520 59.105 0.415 RESID 282 (E): CB 29.300 29.300 29.237 0.063 RESID 282 (E): H 8.144 8.144 8.065 0.079 RESID 283 (S): N 115.959 115.959 114.599 1.360 RESID 283 (S): HA 4.208 4.208 4.223 -0.015 RESID 283 (S): C 175.353 175.353 176.829 -1.476 RESID 283 (S): CA 61.420 61.420 61.016 0.404 RESID 283 (S): CB 62.680 62.680 63.033 -0.353 RESID 283 (S): H 8.221 8.221 7.743 0.478 RESID 284 (V): N 112.019 112.019 118.966 -6.947 RESID 284 (V): HA 4.569 4.569 3.850 0.719 RESID 284 (V): C 175.520 175.520 176.876 -1.356 RESID 284 (V): CA 60.210 60.210 64.383 -4.173 RESID 284 (V): CB 30.920 30.920 32.226 -1.306 RESID 284 (V): H 7.161 7.161 7.551 -0.391 RESID 285 (G): N 107.563 107.563 106.521 1.042 RESID 285 (G): C 173.987 173.987 174.266 -0.279 RESID 285 (G): CA 46.030 46.030 44.624 1.406 RESID 285 (G): H 7.569 7.569 7.697 -0.128 RESID 286 (I): N 122.078 122.078 123.027 -0.949 RESID 286 (I): HA 3.915 3.915 4.024 -0.109 RESID 286 (I): C 173.103 173.103 174.403 -1.300 RESID 286 (I): CA 58.740 58.740 60.947 -2.207 RESID 286 (I): CB 37.080 37.080 37.400 -0.320 RESID 286 (I): H 7.763 7.763 7.757 0.006 RESID 287 (N): N 124.693 124.693 127.062 -2.369 RESID 287 (N): HA 4.718 4.718 4.809 -0.091 RESID 287 (N): CA 50.100 50.100 51.234 -1.134 RESID 287 (N): CB 38.440 38.440 40.185 -1.746 RESID 287 (N): H 8.158 8.158 8.436 -0.278 RESID 288 (P): HA 4.194 4.194 4.082 0.112 RESID 288 (P): C 175.039 175.039 176.773 -1.734 RESID 288 (P): CA 62.930 62.930 64.171 -1.241 RESID 288 (P): CB 31.450 31.450 32.017 -0.566 RESID 289 (F): N 120.797 120.797 118.095 2.702 RESID 289 (F): HA 4.554 4.554 4.604 -0.050 RESID 289 (F): C 174.591 174.591 175.610 -1.019 RESID 289 (F): CA 57.910 57.910 58.282 -0.373 RESID 289 (F): CB 39.960 39.960 38.289 1.671 RESID 289 (F): H 7.737 7.737 7.829 -0.092 RESID 290 (I): N 124.604 124.604 126.041 -1.437 RESID 290 (I): HA 4.158 4.158 4.459 -0.301 RESID 290 (I): CA 58.000 58.000 57.373 0.627 RESID 290 (I): CB 38.920 38.920 39.330 -0.410 RESID 290 (I): H 7.871 7.871 7.928 -0.057 RESID 291 (P): HA 4.192 4.192 4.687 -0.495 RESID 291 (P): C 176.640 176.640 177.015 -0.375 RESID 291 (P): CA 62.960 62.960 62.004 0.956 RESID 291 (P): CB 32.270 32.270 32.766 -0.496 RESID 292 (E): N 119.552 119.552 119.113 0.439 RESID 292 (E): HA 3.975 3.975 4.047 -0.072 RESID 292 (E): C 176.920 176.920 177.927 -1.007 RESID 292 (E): CA 57.640 57.640 58.248 -0.608 RESID 292 (E): CB 29.560 29.560 29.284 0.276 RESID 292 (E): H 8.505 8.505 8.791 -0.286 RESID 293 (E): N 117.664 117.664 118.643 -0.979 RESID 293 (E): HA 4.173 4.173 4.154 0.019 RESID 293 (E): C 176.181 176.181 177.414 -1.233 RESID 293 (E): CA 56.740 56.740 58.657 -1.917 RESID 293 (E): CB 29.920 29.920 28.991 0.929 RESID 293 (E): H 8.145 8.145 8.680 -0.535 RESID 294 (L): N 121.251 121.251 119.073 2.178 RESID 294 (L): HA 4.155 4.155 4.375 -0.220 RESID 294 (L): C 176.785 176.785 177.180 -0.395 RESID 294 (L): CA 55.430 55.430 55.244 0.186 RESID 294 (L): CB 42.040 42.040 42.654 -0.614 RESID 294 (L): H 7.874 7.874 7.565 0.309 RESID 295 (S): N 115.034 115.034 112.285 2.749 RESID 295 (S): HA 4.329 4.329 4.151 0.178 RESID 295 (S): C 174.558 174.558 174.199 0.359 RESID 295 (S): CA 58.150 58.150 59.773 -1.623 RESID 295 (S): CB 63.520 63.520 61.494 2.026 RESID 295 (S): H 8.073 8.073 7.703 0.370 RESID 296 (L): N 123.661 123.661 111.963 11.698 RESID 296 (L): HA 4.302 4.302 3.330 0.972 RESID 296 (L): C 176.920 176.920 175.963 0.957 RESID 296 (L): CA 55.230 55.230 55.915 -0.685 RESID 296 (L): CB 42.490 42.490 38.914 3.576 RESID 296 (L): H 7.993 7.993 8.169 -0.176 RESID 297 (V): N 118.129 118.129 118.076 0.053 RESID 297 (V): HA 3.906 3.906 3.848 0.058 RESID 297 (V): C 175.688 175.688 177.041 -1.353 RESID 297 (V): CA 62.810 62.810 65.382 -2.572 RESID 297 (V): CB 32.310 32.310 32.599 -0.289 RESID 297 (V): H 7.778 7.778 7.344 0.434 RESID 298 (D): N 121.455 121.455 119.980 1.475 RESID 298 (D): HA 4.574 4.574 4.730 -0.156 RESID 298 (D): C 175.017 175.017 174.945 0.072 RESID 298 (D): CA 53.950 53.950 53.931 0.019 RESID 298 (D): CB 40.950 40.950 39.768 1.182 RESID 298 (D): H 8.175 8.175 7.834 0.341 RESID 299 (H): N 122.309 122.309 118.670 3.639 RESID 299 (H): HA 4.576 4.576 5.053 -0.477 RESID 299 (H): CA 56.230 56.230 52.585 3.645 RESID 299 (H): CB 32.730 32.730 30.785 1.944 RESID 299 (H): H 7.869 7.869 8.087 -0.218 RESID 300 (P): HA 4.288 4.288 4.286 0.002 RESID 300 (P): CA 65.570 65.570 64.978 0.592 RESID 300 (P): CB 32.610 32.610 31.937 0.673 RESID 301 (V): HA 3.687 3.687 3.818 -0.131 RESID 301 (V): C 177.457 177.457 177.291 0.166 RESID 301 (V): CA 66.340 66.340 63.628 2.712 RESID 301 (V): CB 31.250 31.250 31.048 0.202 RESID 302 (L): N 121.989 121.989 122.730 -0.741 RESID 302 (L): HA 4.102 4.102 4.008 0.094 RESID 302 (L): C 179.953 179.953 178.140 1.813 RESID 302 (L): CA 57.890 57.890 58.654 -0.764 RESID 302 (L): CB 40.690 40.690 41.961 -1.271 RESID 302 (L): H 7.441 7.441 7.360 0.081 RESID 303 (N): N 119.534 119.534 116.816 2.718 RESID 303 (N): HA 4.403 4.403 4.372 0.031 RESID 303 (N): C 178.028 178.028 177.681 0.347 RESID 303 (N): CA 56.270 56.270 56.245 0.025 RESID 303 (N): CB 38.260 38.260 37.630 0.630 RESID 303 (N): H 8.263 8.263 8.134 0.129 RESID 304 (F): N 121.562 121.562 121.246 0.316 RESID 304 (F): HA 4.007 4.007 4.092 -0.085 RESID 304 (F): C 176.013 176.013 177.127 -1.114 RESID 304 (F): CA 61.860 61.860 61.569 0.291 RESID 304 (F): CB 39.280 39.280 39.110 0.170 RESID 304 (F): H 8.254 8.254 7.602 0.652 RESID 305 (S): N 113.336 113.336 115.058 -1.722 RESID 305 (S): HA 3.800 3.800 3.958 -0.158 RESID 305 (S): C 176.942 176.942 176.515 0.427 RESID 305 (S): CA 61.340 61.340 62.028 -0.688 RESID 305 (S): CB 63.100 63.100 63.108 -0.008 RESID 305 (S): H 8.394 8.394 8.242 0.152 RESID 306 (A): N 122.185 122.185 123.183 -0.998 RESID 306 (A): HA 4.100 4.100 3.966 0.134 RESID 306 (A): C 180.211 180.211 179.245 0.966 RESID 306 (A): CA 55.180 55.180 55.092 0.088 RESID 306 (A): CB 17.800 17.800 18.092 -0.292 RESID 306 (A): H 7.969 7.969 8.041 -0.072 RESID 307 (A): N 121.687 121.687 120.527 1.160 RESID 307 (A): HA 3.894 3.894 4.034 -0.140 RESID 307 (A): C 180.188 180.188 179.496 0.692 RESID 307 (A): CA 54.790 54.790 54.661 0.129 RESID 307 (A): CB 18.730 18.730 18.315 0.415 RESID 307 (A): H 7.654 7.654 7.638 0.016 RESID 308 (L): N 122.140 122.140 120.309 1.831 RESID 308 (L): HA 3.726 3.726 3.872 -0.146 RESID 308 (L): C 177.737 177.737 177.821 -0.084 RESID 308 (L): CA 57.560 57.560 57.630 -0.070 RESID 308 (L): CB 41.140 41.140 41.605 -0.465 RESID 308 (L): H 8.430 8.430 7.634 0.796 RESID 309 (N): N 117.470 117.470 117.142 0.328 RESID 309 (N): HA 4.127 4.127 4.370 -0.243 RESID 309 (N): C 178.061 178.061 177.596 0.465 RESID 309 (N): CA 56.770 56.770 56.065 0.705 RESID 309 (N): CB 38.260 38.260 38.196 0.064 RESID 309 (N): H 8.169 8.169 8.446 -0.277 RESID 310 (R): N 119.250 119.250 119.783 -0.533 RESID 310 (R): HA 3.971 3.971 4.057 -0.086 RESID 310 (R): C 178.666 178.666 178.420 0.246 RESID 310 (R): CA 59.330 59.330 58.545 0.785 RESID 310 (R): CB 30.050 30.050 29.680 0.370 RESID 310 (R): H 7.760 7.760 7.887 -0.127 RESID 311 (M): N 120.530 120.530 120.942 -0.412 RESID 311 (M): HA 3.964 3.964 4.109 -0.145 RESID 311 (M): C 178.834 178.834 178.259 0.575 RESID 311 (M): CA 58.970 58.970 58.987 -0.017 RESID 311 (M): CB 32.570 32.570 32.714 -0.144 RESID 311 (M): H 7.990 7.990 7.782 0.208 RESID 312 (L): N 118.405 118.405 117.773 0.632 RESID 312 (L): HA 4.030 4.030 4.036 -0.006 RESID 312 (L): C 178.699 178.699 178.854 -0.155 RESID 312 (L): CA 56.610 56.610 57.003 -0.393 RESID 312 (L): CB 41.180 41.180 41.168 0.012 RESID 312 (L): H 7.981 7.981 7.889 0.092 RESID 313 (A): N 122.078 122.078 122.284 -0.206 RESID 313 (A): HA 4.168 4.168 3.930 0.238 RESID 313 (A): C 178.912 178.912 179.086 -0.174 RESID 313 (A): CA 53.950 53.950 55.044 -1.093 RESID 313 (A): CB 18.350 18.350 18.148 0.202 RESID 313 (A): H 7.765 7.765 8.048 -0.283 RESID 314 (S): N 112.775 112.775 111.830 0.945 RESID 314 (S): HA 4.329 4.329 4.272 0.057 RESID 314 (S): C 174.770 174.770 176.640 -1.870 RESID 314 (S): CA 59.200 59.200 60.014 -0.814 RESID 314 (S): CB 63.340 63.340 63.248 0.092 RESID 314 (S): H 7.683 7.683 7.699 -0.016 RESID 315 (R): N 121.464 121.464 120.515 0.949 RESID 315 (R): HA 4.244 4.244 4.199 0.045 RESID 315 (R): C 176.338 176.338 178.408 -2.070 RESID 315 (R): CA 56.710 56.710 58.136 -1.426 RESID 315 (R): CB 30.690 30.690 30.562 0.128 RESID 315 (R): H 7.690 7.690 7.569 0.121 RESID 316 (Q): N 120.424 120.424 118.411 2.013 RESID 316 (Q): HA 4.321 4.321 4.507 -0.186 RESID 316 (Q): C 176.136 176.136 175.870 0.266 RESID 316 (Q): CA 55.570 55.570 54.854 0.716 RESID 316 (Q): CB 29.390 29.390 26.732 2.658 RESID 316 (Q): H 8.111 8.111 8.072 0.039 RESID 317 (T): N 115.248 115.248 114.499 0.749 RESID 317 (T): HA 4.345 4.345 4.459 -0.114 RESID 317 (T): C 174.569 174.569 175.405 -0.836 RESID 317 (T): CA 61.590 61.590 63.869 -2.279 RESID 317 (T): CB 69.540 69.540 68.324 1.216 RESID 317 (T): H 8.150 8.150 7.576 0.574 RESID 318 (T): N 116.359 116.359 113.376 2.983 RESID 318 (T): HA 4.389 4.389 4.247 0.142 RESID 318 (T): CA 61.590 61.590 63.734 -2.144 RESID 318 (T): CB 69.800 69.800 69.021 0.779 RESID 318 (T): H 8.148 8.148 8.047 0.101 RESID 319 (T): HA 4.299 4.299 4.556 -0.257 RESID 319 (T): C 173.483 173.483 172.388 1.095 RESID 319 (T): CA 61.340 61.340 62.202 -0.862 RESID 319 (T): CB 69.590 69.590 70.776 -1.186 N HA C CA CB H RESID 223 (D): 2.467 0.166 -0.175 -0.550 0.074 -0.296 RESID 224 (L): 4.135 0.102 -1.456 -0.319 0.188 -0.279 RESID 225 (E): 0.639 0.150 -1.034 -1.775 0.417 -0.435 RESID 226 (S): -0.162 -0.096 -0.254 -0.845 -0.239 0.252 RESID 227 (A): 1.344 -0.012 -0.509 -1.427 0.219 0.527 RESID 228 (R): 1.227 -0.055 -0.850 -0.134 0.904 -0.079 RESID 229 (L): 3.030 -0.236 -0.486 -1.299 1.039 0.457 RESID 230 (A): 2.074 0.205 -0.586 -1.273 0.725 0.306 RESID 231 (S): -0.118 0.021 -1.445 -2.005 0.352 0.129 RESID 232 (A): 1.640 0.024 -1.143 -0.906 0.598 0.205 RESID 233 (A): 1.454 0.070 -1.074 -0.821 0.359 0.165 RESID 234 (R): 1.167 0.200 ----- -1.305 -0.132 0.247 RESID 236 (N): ----- -0.212 ----- 0.909 -0.941 ----- RESID 239 (A): 1.565 -0.022 -0.527 -0.927 -0.461 -0.200 RESID 240 (N): 0.300 0.038 -0.470 -0.862 0.098 -0.380 RESID 241 (Q): 2.201 -0.219 0.042 -0.681 0.024 -0.308 RESID 242 (T): 0.922 -0.152 -0.922 -0.917 -0.111 0.634 RESID 243 (N): 0.434 -0.092 0.725 -0.331 -0.409 0.431 RESID 244 (E): -0.125 0.057 -0.081 -0.906 -0.357 -0.304 RESID 245 (A): 0.073 -0.026 -0.342 0.305 -0.477 0.256 RESID 246 (L): -2.290 -0.002 0.330 0.153 0.013 0.075 RESID 247 (R): 4.068 -0.109 0.207 0.824 0.471 0.129 RESID 248 (R): -0.223 -0.127 -0.186 0.044 -0.016 0.140 RESID 249 (L): -0.982 -0.145 -0.336 0.043 0.310 -0.004 RESID 250 (T): -0.491 -0.284 2.208 0.574 -0.010 0.000 RESID 251 (Q): 4.966 -0.319 0.201 1.256 0.176 0.475 RESID 252 (E): -3.011 -0.091 -0.135 -0.228 -0.988 -0.110 RESID 253 (G): -1.845 ----- 1.280 1.002 ----- -0.279 RESID 254 (V): 1.147 -0.872 0.205 3.150 -1.658 -0.627 RESID 255 (D): -1.485 -0.130 -1.096 -0.812 -2.463 -0.410 RESID 256 (M): 3.536 0.177 0.363 -2.831 -1.452 -0.108 RESID 257 (E): 1.741 0.148 -0.173 -0.462 -0.349 -0.106 RESID 258 (R): 3.425 -0.141 0.658 0.550 -0.404 -0.214 RESID 259 (L): -0.792 -0.091 0.149 0.127 -0.999 -0.015 RESID 260 (R): 1.966 -0.298 0.861 1.277 -0.481 0.265 RESID 261 (T): 0.296 -0.175 0.888 -0.741 0.352 0.301 RESID 262 (S): 1.339 -0.181 0.447 2.019 0.181 0.661 RESID 263 (L): 2.590 -0.341 -0.460 1.071 0.259 0.820 RESID 264 (G): -0.750 ----- -0.178 0.743 ----- -0.424 RESID 265 (R): -2.279 0.032 0.430 -0.271 0.363 -0.585 RESID 266 (Y): 0.926 ----- ----- ----- 0.469 0.258 RESID 267 (I): ----- -0.191 ----- 1.227 -0.202 ----- RESID 270 (L): ----- 0.255 0.146 -0.530 2.796 ----- RESID 271 (E): 8.093 ----- ----- ----- ----- -0.150 RESID 272 (P): ----- -0.213 ----- 0.048 -0.195 ----- RESID 273 (L): ----- -0.519 ----- 1.385 -0.405 ----- RESID 274 (P): ----- -0.026 ----- -0.404 0.751 ----- RESID 275 (P): ----- -0.198 -0.626 0.035 0.246 ----- RESID 276 (D): -4.905 -0.216 0.272 -0.864 -1.680 0.121 RESID 277 (L): 1.218 0.092 -1.000 -1.074 0.376 -0.492 RESID 278 (R): 0.292 -0.299 -0.494 0.513 -0.994 -0.346 RESID 279 (R): -2.370 -0.377 0.167 -0.109 0.192 -0.124 RESID 280 (A): -0.810 -0.082 1.165 0.149 -1.390 -0.177 RESID 281 (L): -0.496 0.081 -0.574 0.217 -1.281 0.167 RESID 282 (E): 1.663 -0.171 2.309 0.415 0.063 0.079 RESID 283 (S): 1.360 -0.015 -1.476 0.404 -0.353 0.478 RESID 284 (V): -6.947 0.719 -1.356 -4.173 -1.306 -0.391 RESID 285 (G): 1.042 ----- -0.279 1.406 ----- -0.128 RESID 286 (I): -0.949 -0.109 -1.300 -2.207 -0.320 0.006 RESID 287 (N): -2.369 -0.091 ----- -1.134 -1.746 -0.278 RESID 288 (P): ----- 0.112 -1.734 -1.241 -0.566 ----- RESID 289 (F): 2.702 -0.050 -1.019 -0.373 1.671 -0.092 RESID 290 (I): -1.437 -0.301 ----- 0.627 -0.410 -0.057 RESID 291 (P): ----- -0.495 -0.375 0.956 -0.496 ----- RESID 292 (E): 0.439 -0.072 -1.007 -0.608 0.276 -0.286 RESID 293 (E): -0.979 0.019 -1.233 -1.917 0.929 -0.535 RESID 294 (L): 2.178 -0.220 -0.395 0.186 -0.614 0.309 RESID 295 (S): 2.749 0.178 0.359 -1.623 2.026 0.370 RESID 296 (L): 11.698 0.972 0.957 -0.685 3.576 -0.176 RESID 297 (V): 0.053 0.058 -1.353 -2.572 -0.289 0.434 RESID 298 (D): 1.475 -0.156 0.072 0.019 1.182 0.341 RESID 299 (H): 3.639 -0.477 ----- 3.645 1.944 -0.218 RESID 300 (P): ----- 0.002 ----- 0.592 0.673 ----- RESID 301 (V): ----- -0.131 0.166 2.712 0.202 ----- RESID 302 (L): -0.741 0.094 1.813 -0.764 -1.271 0.081 RESID 303 (N): 2.718 0.031 0.347 0.025 0.630 0.129 RESID 304 (F): 0.316 -0.085 -1.114 0.291 0.170 0.652 RESID 305 (S): -1.722 -0.158 0.427 -0.688 -0.008 0.152 RESID 306 (A): -0.998 0.134 0.966 0.088 -0.292 -0.072 RESID 307 (A): 1.160 -0.140 0.692 0.129 0.415 0.016 RESID 308 (L): 1.831 -0.146 -0.084 -0.070 -0.465 0.796 RESID 309 (N): 0.328 -0.243 0.465 0.705 0.064 -0.277 RESID 310 (R): -0.533 -0.086 0.246 0.785 0.370 -0.127 RESID 311 (M): -0.412 -0.145 0.575 -0.017 -0.144 0.208 RESID 312 (L): 0.632 -0.006 -0.155 -0.393 0.012 0.092 RESID 313 (A): -0.206 0.238 -0.174 -1.093 0.202 -0.283 RESID 314 (S): 0.945 0.057 -1.870 -0.814 0.092 -0.016 RESID 315 (R): 0.949 0.045 -2.070 -1.426 0.128 0.121 RESID 316 (Q): 2.013 -0.186 0.266 0.716 2.658 0.039 RESID 317 (T): 0.749 -0.114 -0.836 -2.279 1.216 0.574 RESID 318 (T): 2.983 0.142 ----- -2.144 0.779 0.101 RESID 319 (T): ----- -0.257 1.095 -0.862 -1.186 ----- DATA CS_STAT_INFO N RMS: 2.579 ppm Count: 80 Average Difference: -0.793 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 94 Average Difference: 0.059 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 80 Average Difference: 0.159 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 91 Average Difference: 0.229 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 89 Average Difference: -0.042 +/- 0.961 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 80 Average Difference: -0.033 +/- 0.330 ppm