For BMRB entry 18051: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 122.109 -1.168 RESID 221 (R): HA 4.161 4.161 4.470 -0.309 RESID 221 (R): C 176.038 176.038 175.578 0.460 RESID 221 (R): CA 56.257 56.257 55.734 0.523 RESID 221 (R): CB 30.310 30.310 30.767 -0.457 RESID 221 (R): H 8.226 8.226 8.409 -0.183 RESID 222 (N): N 118.424 118.424 121.226 -2.802 RESID 222 (N): HA 4.566 4.566 4.526 0.040 RESID 222 (N): C 174.960 174.960 174.689 0.271 RESID 222 (N): CA 53.207 53.207 53.690 -0.483 RESID 222 (N): CB 38.833 38.833 38.341 0.492 RESID 222 (N): H 8.273 8.273 8.214 0.059 RESID 223 (H): N 119.384 119.384 121.236 -1.852 RESID 223 (H): HA 4.603 4.603 4.564 0.039 RESID 223 (H): C 174.450 174.450 174.027 0.423 RESID 223 (H): CA 55.691 55.691 55.378 0.313 RESID 223 (H): CB 29.526 29.526 28.574 0.952 RESID 223 (H): H 8.325 8.325 7.949 0.376 RESID 224 (V): N 118.970 118.970 122.139 -3.169 RESID 224 (V): HA 4.203 4.203 3.981 0.222 RESID 224 (V): C 176.317 176.317 175.881 0.436 RESID 224 (V): CA 61.706 61.706 62.870 -1.164 RESID 224 (V): CB 33.110 33.110 32.587 0.523 RESID 224 (V): H 8.049 8.049 7.796 0.253 RESID 225 (G): N 111.088 111.088 116.546 -5.458 RESID 225 (G): C 174.612 174.612 174.616 -0.004 RESID 225 (G): CA 44.748 44.748 45.215 -0.467 RESID 225 (G): H 8.389 8.389 8.641 -0.252 RESID 226 (K): N 121.986 121.986 119.599 2.387 RESID 226 (K): HA 4.269 4.269 4.364 -0.095 RESID 226 (K): C 176.694 176.694 175.857 0.837 RESID 226 (K): CA 56.709 56.709 56.746 -0.037 RESID 226 (K): CB 32.877 32.877 32.866 0.011 RESID 226 (K): H 8.264 8.264 8.340 -0.076 RESID 227 (Y): N 124.429 124.429 119.330 5.099 RESID 227 (Y): HA 4.644 4.644 4.794 -0.150 RESID 227 (Y): C 177.169 177.169 176.090 1.079 RESID 227 (Y): CA 57.487 57.487 56.765 0.722 RESID 227 (Y): CB 39.092 39.092 38.536 0.556 RESID 227 (Y): H 8.690 8.690 7.966 0.724 RESID 228 (T): N 116.314 116.314 116.883 -0.569 RESID 228 (T): HA 4.595 4.595 4.636 -0.041 RESID 228 (T): CA 59.910 59.910 59.441 0.468 RESID 228 (T): CB 68.384 68.384 69.176 -0.792 RESID 228 (T): H 8.940 8.940 8.579 0.361 RESID 229 (P): HA 4.173 4.173 4.296 -0.123 RESID 229 (P): C 179.618 179.618 179.150 0.468 RESID 229 (P): CA 65.953 65.953 65.596 0.357 RESID 229 (P): CB 31.560 31.560 31.680 -0.120 RESID 230 (E): N 117.353 117.353 118.598 -1.245 RESID 230 (E): HA 4.006 4.006 4.115 -0.109 RESID 230 (E): C 179.476 179.476 179.034 0.442 RESID 230 (E): CA 60.142 60.142 59.735 0.407 RESID 230 (E): CB 28.815 28.815 29.235 -0.420 RESID 230 (E): H 8.716 8.716 8.866 -0.150 RESID 231 (E): N 121.999 121.999 120.037 1.962 RESID 231 (E): HA 3.881 3.881 4.096 -0.215 RESID 231 (E): C 178.668 178.668 179.372 -0.704 RESID 231 (E): CA 59.787 59.787 59.160 0.627 RESID 231 (E): CB 31.322 31.322 29.708 1.614 RESID 231 (E): H 7.915 7.915 7.588 0.327 RESID 232 (I): N 119.786 119.786 119.785 0.001 RESID 232 (I): HA 3.656 3.656 3.813 -0.157 RESID 232 (I): C 178.076 178.076 177.751 0.325 RESID 232 (I): CA 63.626 63.626 65.460 -1.834 RESID 232 (I): CB 36.254 36.254 37.989 -1.735 RESID 232 (I): H 8.244 8.244 8.223 0.021 RESID 233 (E): N 119.087 119.087 120.417 -1.330 RESID 233 (E): HA 3.971 3.971 3.975 -0.004 RESID 233 (E): C 179.542 179.542 178.869 0.673 RESID 233 (E): CA 59.405 59.405 59.736 -0.331 RESID 233 (E): CB 29.069 29.069 29.513 -0.444 RESID 233 (E): H 7.809 7.809 8.002 -0.193 RESID 234 (K): N 120.353 120.353 119.719 0.634 RESID 234 (K): HA 4.100 4.100 4.137 -0.037 RESID 234 (K): C 178.477 178.477 179.094 -0.617 RESID 234 (K): CA 58.930 58.930 58.646 0.284 RESID 234 (K): CB 32.032 32.032 32.142 -0.110 RESID 234 (K): H 7.837 7.837 7.872 -0.035 RESID 235 (L): N 121.673 121.673 118.554 3.119 RESID 235 (L): HA 3.953 3.953 4.201 -0.248 RESID 235 (L): C 177.873 177.873 178.864 -0.991 RESID 235 (L): CA 58.508 58.508 58.481 0.027 RESID 235 (L): CB 41.722 41.722 41.641 0.081 RESID 235 (L): H 8.869 8.869 7.944 0.925 RESID 236 (K): N 117.579 117.579 118.786 -1.207 RESID 236 (K): HA 3.825 3.825 4.024 -0.199 RESID 236 (K): C 179.525 179.525 178.995 0.530 RESID 236 (K): CA 60.457 60.457 59.886 0.571 RESID 236 (K): CB 32.362 32.362 32.133 0.229 RESID 236 (K): H 7.983 7.983 7.944 0.039 RESID 237 (E): N 118.826 118.826 120.903 -2.077 RESID 237 (E): HA 4.001 4.001 4.125 -0.124 RESID 237 (E): C 179.829 179.829 178.729 1.100 RESID 237 (E): CA 59.141 59.141 58.921 0.220 RESID 237 (E): CB 29.644 29.644 29.310 0.334 RESID 237 (E): H 7.415 7.415 7.879 -0.464 RESID 238 (L): N 121.001 121.001 119.225 1.776 RESID 238 (L): HA 4.045 4.045 4.173 -0.128 RESID 238 (L): C 178.887 178.887 179.259 -0.372 RESID 238 (L): CA 57.609 57.609 57.491 0.118 RESID 238 (L): CB 43.211 43.211 41.581 1.630 RESID 238 (L): H 8.869 8.869 8.267 0.602 RESID 239 (R): N 120.265 120.265 120.380 -0.115 RESID 239 (R): HA 4.039 4.039 3.643 0.396 RESID 239 (R): C 179.553 179.553 178.762 0.791 RESID 239 (R): CA 58.350 58.350 59.413 -1.063 RESID 239 (R): CB 29.602 29.602 29.902 -0.300 RESID 239 (R): H 8.601 8.601 7.703 0.898 RESID 240 (I): N 120.732 120.732 117.402 3.330 RESID 240 (I): HA 3.636 3.636 3.851 -0.215 RESID 240 (I): C 177.912 177.912 177.465 0.447 RESID 240 (I): CA 64.634 64.634 64.124 0.510 RESID 240 (I): CB 37.720 37.720 38.013 -0.293 RESID 240 (I): H 7.318 7.318 7.393 -0.075 RESID 241 (K): N 118.054 118.054 118.777 -0.723 RESID 241 (K): HA 3.851 3.851 4.010 -0.159 RESID 241 (K): C 178.182 178.182 177.980 0.202 RESID 241 (K): CA 58.773 58.773 58.664 0.109 RESID 241 (K): CB 33.660 33.660 32.640 1.020 RESID 241 (K): H 7.278 7.278 7.711 -0.433 RESID 242 (H): N 112.806 112.806 113.840 -1.034 RESID 242 (H): HA 4.718 4.718 4.590 0.128 RESID 242 (H): C 176.603 176.603 176.599 0.004 RESID 242 (H): CA 55.771 55.771 57.569 -1.798 RESID 242 (H): CB 30.989 30.989 32.054 -1.065 RESID 242 (H): H 8.506 8.506 7.992 0.514 RESID 243 (G): N 112.851 112.851 107.839 5.012 RESID 243 (G): C 173.136 173.136 173.651 -0.515 RESID 243 (G): CA 47.430 47.430 45.711 1.720 RESID 243 (G): H 7.947 7.947 8.289 -0.342 RESID 244 (N): N 122.725 122.725 120.924 1.801 RESID 244 (N): HA 3.293 3.293 4.788 -1.495 RESID 244 (N): C 174.414 174.414 174.713 -0.299 RESID 244 (N): CA 50.881 50.881 52.854 -1.973 RESID 244 (N): CB 36.807 36.807 39.996 -3.189 RESID 244 (N): H 8.054 8.054 8.207 -0.153 RESID 245 (D): N 118.293 118.293 122.530 -4.237 RESID 245 (D): HA 4.502 4.502 4.733 -0.231 RESID 245 (D): C 175.971 175.971 176.056 -0.085 RESID 245 (D): CA 51.486 51.486 54.263 -2.777 RESID 245 (D): CB 38.080 38.080 38.443 -0.363 RESID 245 (D): H 7.120 7.120 8.332 -1.212 RESID 246 (W): N 124.302 124.302 122.261 2.041 RESID 246 (W): HA 4.301 4.301 4.154 0.147 RESID 246 (W): C 178.225 178.225 177.971 0.254 RESID 246 (W): CA 58.571 58.571 61.291 -2.720 RESID 246 (W): CB 30.089 30.089 29.103 0.986 RESID 246 (W): H 7.354 7.354 8.132 -0.778 RESID 247 (A): N 119.132 119.132 121.131 -1.999 RESID 247 (A): HA 4.087 4.087 3.995 0.092 RESID 247 (A): C 180.701 180.701 179.496 1.205 RESID 247 (A): CA 55.270 55.270 55.454 -0.184 RESID 247 (A): CB 18.033 18.033 17.909 0.124 RESID 247 (A): H 8.549 8.549 8.736 -0.187 RESID 248 (T): N 118.584 118.584 115.626 2.958 RESID 248 (T): HA 3.696 3.696 4.036 -0.340 RESID 248 (T): C 176.513 176.513 176.673 -0.160 RESID 248 (T): CA 65.992 65.992 66.132 -0.140 RESID 248 (T): CB 67.443 67.443 68.342 -0.899 RESID 248 (T): H 7.273 7.273 7.431 -0.158 RESID 249 (I): N 122.044 122.044 122.216 -0.172 RESID 249 (I): HA 3.322 3.322 3.550 -0.228 RESID 249 (I): C 177.215 177.215 178.032 -0.817 RESID 249 (I): CA 66.362 66.362 65.457 0.905 RESID 249 (I): CB 38.484 38.484 37.499 0.985 RESID 249 (I): H 7.771 7.771 7.891 -0.120 RESID 250 (G): N 106.132 106.132 106.394 -0.262 RESID 250 (G): C 176.626 176.626 175.602 1.024 RESID 250 (G): CA 48.401 48.401 47.103 1.298 RESID 250 (G): H 8.973 8.973 8.311 0.662 RESID 251 (A): N 123.692 123.692 124.314 -0.622 RESID 251 (A): HA 4.111 4.111 4.068 0.043 RESID 251 (A): C 180.241 180.241 178.793 1.448 RESID 251 (A): CA 55.050 55.050 54.532 0.517 RESID 251 (A): CB 17.749 17.749 18.399 -0.650 RESID 251 (A): H 7.895 7.895 7.831 0.064 RESID 252 (A): N 119.434 119.434 120.763 -1.329 RESID 252 (A): HA 4.120 4.120 4.158 -0.038 RESID 252 (A): C 179.120 179.120 179.270 -0.150 RESID 252 (A): CA 54.361 54.361 54.189 0.172 RESID 252 (A): CB 19.017 19.017 18.877 0.140 RESID 252 (A): H 7.479 7.479 7.638 -0.159 RESID 253 (L): N 116.101 116.101 116.380 -0.279 RESID 253 (L): HA 4.348 4.348 4.233 0.115 RESID 253 (L): C 177.095 177.095 177.594 -0.499 RESID 253 (L): CA 54.491 54.491 54.952 -0.460 RESID 253 (L): CB 44.174 44.174 42.508 1.666 RESID 253 (L): H 7.572 7.572 7.569 0.003 RESID 254 (G): N 109.956 109.956 105.609 4.347 RESID 254 (G): C 174.170 174.170 174.406 -0.236 RESID 254 (G): CA 46.657 46.657 45.267 1.390 RESID 254 (G): H 8.062 8.062 7.854 0.208 RESID 255 (R): N 118.180 118.180 118.494 -0.314 RESID 255 (R): HA 4.624 4.624 4.880 -0.256 RESID 255 (R): C 175.364 175.364 175.648 -0.284 RESID 255 (R): CA 53.082 53.082 52.947 0.135 RESID 255 (R): CB 36.367 36.367 33.088 3.279 RESID 255 (R): H 8.225 8.225 8.058 0.167 RESID 256 (S): N 116.617 116.617 117.196 -0.579 RESID 256 (S): HA 4.227 4.227 4.601 -0.374 RESID 256 (S): C 174.661 174.661 175.373 -0.712 RESID 256 (S): CA 57.506 57.506 57.876 -0.370 RESID 256 (S): CB 64.352 64.352 63.675 0.677 RESID 256 (S): H 8.651 8.651 8.891 -0.240 RESID 257 (A): N 124.414 124.414 131.847 -7.433 RESID 257 (A): HA 3.943 3.943 4.223 -0.280 RESID 257 (A): C 179.474 179.474 179.691 -0.217 RESID 257 (A): CA 55.005 55.005 55.410 -0.405 RESID 257 (A): CB 18.257 18.257 18.736 -0.479 RESID 257 (A): H 8.824 8.824 8.961 -0.137 RESID 258 (S): N 110.584 110.584 113.688 -3.104 RESID 258 (S): HA 3.806 3.806 4.129 -0.323 RESID 258 (S): C 175.928 175.928 176.719 -0.791 RESID 258 (S): CA 61.159 61.159 61.700 -0.541 RESID 258 (S): CB 62.312 62.312 62.768 -0.456 RESID 258 (S): H 8.195 8.195 8.506 -0.311 RESID 259 (S): N 116.998 116.998 116.544 0.454 RESID 259 (S): HA 4.138 4.138 4.373 -0.235 RESID 259 (S): C 177.886 177.886 176.149 1.737 RESID 259 (S): CA 60.594 60.594 60.757 -0.163 RESID 259 (S): CB 63.387 63.387 62.728 0.659 RESID 259 (S): H 7.720 7.720 7.367 0.353 RESID 260 (V): N 117.259 117.259 120.002 -2.743 RESID 260 (V): HA 3.832 3.832 3.778 0.054 RESID 260 (V): C 177.318 177.318 177.207 0.111 RESID 260 (V): CA 65.446 65.446 65.799 -0.353 RESID 260 (V): CB 31.553 31.553 31.397 0.156 RESID 260 (V): H 7.777 7.777 7.983 -0.206 RESID 261 (K): N 122.802 122.802 120.209 2.593 RESID 261 (K): HA 2.098 2.098 2.423 -0.325 RESID 261 (K): C 178.900 178.900 177.909 0.991 RESID 261 (K): CA 59.512 59.512 59.239 0.273 RESID 261 (K): CB 31.981 31.981 31.513 0.468 RESID 261 (K): H 7.665 7.665 7.612 0.053 RESID 262 (D): N 118.174 118.174 118.793 -0.619 RESID 262 (D): HA 4.117 4.117 4.269 -0.152 RESID 262 (D): C 178.460 178.460 178.502 -0.042 RESID 262 (D): CA 56.963 56.963 57.116 -0.153 RESID 262 (D): CB 40.445 40.445 40.851 -0.406 RESID 262 (D): H 7.713 7.713 7.876 -0.163 RESID 263 (R): N 119.771 119.771 120.121 -0.350 RESID 263 (R): HA 3.955 3.955 3.942 0.013 RESID 263 (R): C 179.188 179.188 178.000 1.188 RESID 263 (R): CA 56.855 56.855 58.637 -1.782 RESID 263 (R): CB 29.013 29.013 29.529 -0.516 RESID 263 (R): H 8.010 8.010 7.978 0.032 RESID 264 (C): N 116.472 116.472 117.100 -0.628 RESID 264 (C): HA 4.178 4.178 4.348 -0.170 RESID 264 (C): C 176.746 176.746 176.322 0.424 RESID 264 (C): CA 63.130 63.130 60.776 2.354 RESID 264 (C): CB 27.294 27.294 26.989 0.305 RESID 264 (C): H 7.987 7.987 7.726 0.261 RESID 265 (R): N 121.561 121.561 120.558 1.003 RESID 265 (R): HA 4.008 4.008 4.141 -0.133 RESID 265 (R): C 177.611 177.611 178.177 -0.566 RESID 265 (R): CA 58.705 58.705 58.577 0.128 RESID 265 (R): CB 29.649 29.649 29.954 -0.305 RESID 265 (R): H 7.613 7.613 7.666 -0.053 RESID 266 (L): N 118.172 118.172 119.547 -1.375 RESID 266 (L): HA 4.151 4.151 4.065 0.086 RESID 266 (L): C 177.987 177.987 177.945 0.042 RESID 266 (L): CA 55.784 55.784 56.829 -1.045 RESID 266 (L): CB 42.058 42.058 42.532 -0.474 RESID 266 (L): H 7.448 7.448 7.995 -0.547 RESID 267 (M): N 118.663 118.663 113.719 4.944 RESID 267 (M): HA 4.260 4.260 3.948 0.312 RESID 267 (M): C 176.117 176.117 175.126 0.991 RESID 267 (M): CA 56.508 56.508 57.696 -1.188 RESID 267 (M): CB 33.128 33.128 31.005 2.123 RESID 267 (M): H 7.533 7.533 7.971 -0.438 RESID 268 (K): N 121.144 121.144 119.252 1.892 RESID 268 (K): HA 4.193 4.193 4.439 -0.246 RESID 268 (K): C 176.567 176.567 175.010 1.557 RESID 268 (K): CA 56.833 56.833 56.132 0.701 RESID 268 (K): CB 32.668 32.668 33.328 -0.660 RESID 268 (K): H 7.916 7.916 7.812 0.104 RESID 269 (D): N 120.926 120.926 117.652 3.274 RESID 269 (D): HA 4.581 4.581 4.665 -0.084 RESID 269 (D): C 176.667 176.667 175.569 1.098 RESID 269 (D): CA 54.651 54.651 53.930 0.721 RESID 269 (D): CB 41.107 41.107 42.818 -1.711 RESID 269 (D): H 8.283 8.283 8.200 0.083 RESID 270 (T): N 113.294 113.294 117.897 -4.603 RESID 270 (T): HA 4.288 4.288 4.529 -0.241 RESID 270 (T): CA 62.027 62.027 61.032 0.995 RESID 270 (T): CB 69.710 69.710 67.850 1.860 RESID 270 (T): H 7.980 7.980 8.375 -0.395 RESID 271 (C): N 120.933 120.933 123.203 -2.270 RESID 271 (C): HA 4.434 4.434 4.356 0.078 RESID 271 (C): C 174.322 174.322 174.947 -0.625 RESID 271 (C): CA 58.750 58.750 58.947 -0.197 RESID 271 (C): CB 27.795 27.795 28.265 -0.470 RESID 271 (C): H 8.265 8.265 7.846 0.419 RESID 272 (N): N 121.377 121.377 120.518 0.859 RESID 272 (N): HA 4.760 4.760 4.821 -0.061 RESID 272 (N): C 175.301 175.301 175.426 -0.125 RESID 272 (N): CA 53.361 53.361 53.688 -0.327 RESID 272 (N): CB 38.863 38.863 39.494 -0.631 RESID 272 (N): H 8.464 8.464 8.076 0.388 RESID 273 (T): N 113.682 113.682 115.461 -1.779 RESID 273 (T): HA 4.292 4.292 4.244 0.048 RESID 273 (T): C 174.231 174.231 175.505 -1.274 RESID 273 (T): CA 61.759 61.759 63.208 -1.449 RESID 273 (T): CB 69.779 69.779 69.134 0.645 RESID 273 (T): H 8.067 8.067 8.264 -0.197 N HA C CA CB H RESID 222 (N): -2.802 0.040 0.271 -0.483 0.492 0.059 RESID 223 (H): -1.852 0.039 0.423 0.313 0.952 0.376 RESID 224 (V): -3.169 0.222 0.436 -1.164 0.523 0.253 RESID 225 (G): -5.458 ----- -0.004 -0.467 ----- -0.252 RESID 226 (K): 2.387 -0.095 0.837 -0.037 0.011 -0.076 RESID 227 (Y): 5.099 -0.150 1.079 0.722 0.556 0.724 RESID 228 (T): -0.569 -0.041 ----- 0.468 -0.792 0.361 RESID 229 (P): ----- -0.123 0.468 0.357 -0.120 ----- RESID 230 (E): -1.245 -0.109 0.442 0.407 -0.420 -0.150 RESID 231 (E): 1.962 -0.215 -0.704 0.627 1.614 0.327 RESID 232 (I): 0.001 -0.157 0.325 -1.834 -1.735 0.021 RESID 233 (E): -1.330 -0.004 0.673 -0.331 -0.444 -0.193 RESID 234 (K): 0.634 -0.037 -0.617 0.284 -0.110 -0.035 RESID 235 (L): 3.119 -0.248 -0.991 0.027 0.081 0.925 RESID 236 (K): -1.207 -0.199 0.530 0.571 0.229 0.039 RESID 237 (E): -2.077 -0.124 1.100 0.220 0.334 -0.464 RESID 238 (L): 1.776 -0.128 -0.372 0.118 1.630 0.602 RESID 239 (R): -0.115 0.396 0.791 -1.063 -0.300 0.898 RESID 240 (I): 3.330 -0.215 0.447 0.510 -0.293 -0.075 RESID 241 (K): -0.723 -0.159 0.202 0.109 1.020 -0.433 RESID 242 (H): -1.034 0.128 0.004 -1.798 -1.065 0.514 RESID 243 (G): 5.012 ----- -0.515 1.720 ----- -0.342 RESID 244 (N): 1.801 -1.495 -0.299 -1.973 -3.189 -0.153 RESID 245 (D): -4.237 -0.231 -0.085 -2.777 -0.363 -1.212 RESID 246 (W): 2.041 0.147 0.254 -2.720 0.986 -0.778 RESID 247 (A): -1.999 0.092 1.205 -0.184 0.124 -0.187 RESID 248 (T): 2.958 -0.340 -0.160 -0.140 -0.899 -0.158 RESID 249 (I): -0.172 -0.228 -0.817 0.905 0.985 -0.120 RESID 250 (G): -0.262 ----- 1.024 1.298 ----- 0.662 RESID 251 (A): -0.622 0.043 1.448 0.517 -0.650 0.064 RESID 252 (A): -1.329 -0.038 -0.150 0.172 0.140 -0.159 RESID 253 (L): -0.279 0.115 -0.499 -0.460 1.666 0.003 RESID 254 (G): 4.347 ----- -0.236 1.390 ----- 0.208 RESID 255 (R): -0.314 -0.256 -0.284 0.135 3.279 0.167 RESID 256 (S): -0.579 -0.374 -0.712 -0.370 0.677 -0.240 RESID 257 (A): -7.433 -0.280 -0.217 -0.405 -0.479 -0.137 RESID 258 (S): -3.104 -0.323 -0.791 -0.541 -0.456 -0.311 RESID 259 (S): 0.454 -0.235 1.737 -0.163 0.659 0.353 RESID 260 (V): -2.743 0.054 0.111 -0.353 0.156 -0.206 RESID 261 (K): 2.593 -0.325 0.991 0.273 0.468 0.053 RESID 262 (D): -0.619 -0.152 -0.042 -0.153 -0.406 -0.163 RESID 263 (R): -0.350 0.013 1.188 -1.782 -0.516 0.032 RESID 264 (C): -0.628 -0.170 0.424 2.354 0.305 0.261 RESID 265 (R): 1.003 -0.133 -0.566 0.128 -0.305 -0.053 RESID 266 (L): -1.375 0.086 0.042 -1.045 -0.474 -0.547 RESID 267 (M): 4.944 0.312 0.991 -1.188 2.123 -0.438 RESID 268 (K): 1.892 -0.246 1.557 0.701 -0.660 0.104 RESID 269 (D): 3.274 -0.084 1.098 0.721 -1.711 0.083 RESID 270 (T): -4.603 -0.241 ----- 0.995 1.860 -0.395 RESID 271 (C): -2.270 0.078 -0.625 -0.197 -0.470 0.419 RESID 272 (N): 0.859 -0.061 -0.125 -0.327 -0.631 0.388 RESID 273 (T): -1.779 0.048 -1.274 -1.449 0.645 -0.197 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 52 Average Difference: 0.153 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 57 Average Difference: 0.103 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.737 ppm Count: 51 Average Difference: -0.205 +/- 0.715 ppm DATA CS_STAT_INFO CA RMS: 1.023 ppm Count: 53 Average Difference: 0.129 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.065 ppm Count: 49 Average Difference: -0.093 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 52 Average Difference: -0.005 +/- 0.399 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 122.816 -1.875 RESID 221 (R): HA 4.161 4.161 4.501 -0.340 RESID 221 (R): C 176.038 176.038 175.721 0.317 RESID 221 (R): CA 56.257 56.257 56.011 0.245 RESID 221 (R): CB 30.310 30.310 30.134 0.176 RESID 221 (R): H 8.226 8.226 8.419 -0.193 RESID 222 (N): N 118.424 118.424 122.184 -3.760 RESID 222 (N): HA 4.566 4.566 4.819 -0.253 RESID 222 (N): C 174.960 174.960 174.549 0.411 RESID 222 (N): CA 53.207 53.207 53.669 -0.462 RESID 222 (N): CB 38.833 38.833 38.344 0.489 RESID 222 (N): H 8.273 8.273 8.522 -0.249 RESID 223 (H): N 119.384 119.384 124.184 -4.800 RESID 223 (H): HA 4.603 4.603 4.615 -0.012 RESID 223 (H): C 174.450 174.450 173.795 0.655 RESID 223 (H): CA 55.691 55.691 56.734 -1.043 RESID 223 (H): CB 29.526 29.526 30.330 -0.804 RESID 223 (H): H 8.325 8.325 8.574 -0.249 RESID 224 (V): N 118.970 118.970 126.366 -7.396 RESID 224 (V): HA 4.203 4.203 4.345 -0.142 RESID 224 (V): C 176.317 176.317 175.136 1.181 RESID 224 (V): CA 61.706 61.706 62.358 -0.652 RESID 224 (V): CB 33.110 33.110 32.018 1.092 RESID 224 (V): H 8.049 8.049 8.333 -0.284 RESID 225 (G): N 111.088 111.088 113.851 -2.763 RESID 225 (G): C 174.612 174.612 174.283 0.329 RESID 225 (G): CA 44.748 44.748 45.314 -0.566 RESID 225 (G): H 8.389 8.389 8.684 -0.295 RESID 226 (K): N 121.986 121.986 120.615 1.371 RESID 226 (K): HA 4.269 4.269 4.527 -0.258 RESID 226 (K): C 176.694 176.694 176.247 0.447 RESID 226 (K): CA 56.709 56.709 56.306 0.403 RESID 226 (K): CB 32.877 32.877 33.238 -0.361 RESID 226 (K): H 8.264 8.264 8.336 -0.072 RESID 227 (Y): N 124.429 124.429 119.554 4.875 RESID 227 (Y): HA 4.644 4.644 4.699 -0.055 RESID 227 (Y): C 177.169 177.169 177.450 -0.281 RESID 227 (Y): CA 57.487 57.487 55.633 1.854 RESID 227 (Y): CB 39.092 39.092 39.317 -0.225 RESID 227 (Y): H 8.690 8.690 8.429 0.261 RESID 228 (T): N 116.314 116.314 115.639 0.675 RESID 228 (T): HA 4.595 4.595 4.791 -0.196 RESID 228 (T): CA 59.910 59.910 59.638 0.272 RESID 228 (T): CB 68.384 68.384 69.047 -0.663 RESID 228 (T): H 8.940 8.940 8.756 0.184 RESID 229 (P): HA 4.173 4.173 4.249 -0.076 RESID 229 (P): C 179.618 179.618 178.861 0.757 RESID 229 (P): CA 65.953 65.953 65.403 0.550 RESID 229 (P): CB 31.560 31.560 31.827 -0.267 RESID 230 (E): N 117.353 117.353 118.132 -0.779 RESID 230 (E): HA 4.006 4.006 4.112 -0.106 RESID 230 (E): C 179.476 179.476 178.740 0.736 RESID 230 (E): CA 60.142 60.142 59.199 0.943 RESID 230 (E): CB 28.815 28.815 29.348 -0.533 RESID 230 (E): H 8.716 8.716 8.915 -0.199 RESID 231 (E): N 121.999 121.999 118.589 3.410 RESID 231 (E): HA 3.881 3.881 4.063 -0.182 RESID 231 (E): C 178.668 178.668 178.830 -0.162 RESID 231 (E): CA 59.787 59.787 59.002 0.785 RESID 231 (E): CB 31.322 31.322 29.679 1.643 RESID 231 (E): H 7.915 7.915 7.939 -0.024 RESID 232 (I): N 119.786 119.786 119.902 -0.116 RESID 232 (I): HA 3.656 3.656 3.898 -0.242 RESID 232 (I): C 178.076 178.076 177.814 0.262 RESID 232 (I): CA 63.626 63.626 64.562 -0.937 RESID 232 (I): CB 36.254 36.254 37.950 -1.696 RESID 232 (I): H 8.244 8.244 7.411 0.833 RESID 233 (E): N 119.087 119.087 119.819 -0.732 RESID 233 (E): HA 3.971 3.971 3.978 -0.007 RESID 233 (E): C 179.542 179.542 178.817 0.725 RESID 233 (E): CA 59.405 59.405 59.380 0.025 RESID 233 (E): CB 29.069 29.069 29.272 -0.203 RESID 233 (E): H 7.809 7.809 7.714 0.095 RESID 234 (K): N 120.353 120.353 119.859 0.494 RESID 234 (K): HA 4.100 4.100 4.395 -0.295 RESID 234 (K): C 178.477 178.477 179.043 -0.566 RESID 234 (K): CA 58.930 58.930 58.911 0.019 RESID 234 (K): CB 32.032 32.032 32.144 -0.112 RESID 234 (K): H 7.837 7.837 7.931 -0.094 RESID 235 (L): N 121.673 121.673 118.601 3.072 RESID 235 (L): HA 3.953 3.953 4.081 -0.128 RESID 235 (L): C 177.873 177.873 178.864 -0.991 RESID 235 (L): CA 58.508 58.508 58.479 0.029 RESID 235 (L): CB 41.722 41.722 41.504 0.218 RESID 235 (L): H 8.869 8.869 7.986 0.883 RESID 236 (K): N 117.579 117.579 119.789 -2.210 RESID 236 (K): HA 3.825 3.825 4.009 -0.184 RESID 236 (K): C 179.525 179.525 179.138 0.387 RESID 236 (K): CA 60.457 60.457 60.330 0.127 RESID 236 (K): CB 32.362 32.362 32.120 0.242 RESID 236 (K): H 7.983 7.983 7.898 0.085 RESID 237 (E): N 118.826 118.826 120.142 -1.316 RESID 237 (E): HA 4.001 4.001 4.017 -0.016 RESID 237 (E): C 179.829 179.829 179.090 0.739 RESID 237 (E): CA 59.141 59.141 59.517 -0.377 RESID 237 (E): CB 29.644 29.644 29.665 -0.021 RESID 237 (E): H 7.415 7.415 7.780 -0.365 RESID 238 (L): N 121.001 121.001 118.915 2.086 RESID 238 (L): HA 4.045 4.045 4.203 -0.158 RESID 238 (L): C 178.887 178.887 179.070 -0.183 RESID 238 (L): CA 57.609 57.609 58.110 -0.501 RESID 238 (L): CB 43.211 43.211 41.409 1.802 RESID 238 (L): H 8.869 8.869 8.402 0.467 RESID 239 (R): N 120.265 120.265 119.915 0.350 RESID 239 (R): HA 4.039 4.039 3.788 0.251 RESID 239 (R): C 179.553 179.553 178.644 0.909 RESID 239 (R): CA 58.350 58.350 59.587 -1.236 RESID 239 (R): CB 29.602 29.602 30.184 -0.583 RESID 239 (R): H 8.601 8.601 7.788 0.813 RESID 240 (I): N 120.732 120.732 117.661 3.071 RESID 240 (I): HA 3.636 3.636 3.829 -0.193 RESID 240 (I): C 177.912 177.912 177.681 0.231 RESID 240 (I): CA 64.634 64.634 64.435 0.199 RESID 240 (I): CB 37.720 37.720 38.014 -0.294 RESID 240 (I): H 7.318 7.318 7.833 -0.515 RESID 241 (K): N 118.054 118.054 118.751 -0.697 RESID 241 (K): HA 3.851 3.851 4.114 -0.263 RESID 241 (K): C 178.182 178.182 177.900 0.282 RESID 241 (K): CA 58.773 58.773 58.583 0.190 RESID 241 (K): CB 33.660 33.660 32.831 0.829 RESID 241 (K): H 7.278 7.278 7.823 -0.545 RESID 242 (H): N 112.806 112.806 113.952 -1.146 RESID 242 (H): HA 4.718 4.718 4.558 0.160 RESID 242 (H): C 176.603 176.603 176.212 0.391 RESID 242 (H): CA 55.771 55.771 56.975 -1.204 RESID 242 (H): CB 30.989 30.989 31.996 -1.007 RESID 242 (H): H 8.506 8.506 8.079 0.427 RESID 243 (G): N 112.851 112.851 108.370 4.481 RESID 243 (G): C 173.136 173.136 172.206 0.930 RESID 243 (G): CA 47.430 47.430 45.323 2.107 RESID 243 (G): H 7.947 7.947 8.392 -0.445 RESID 244 (N): N 122.725 122.725 117.580 5.145 RESID 244 (N): HA 3.293 3.293 4.071 -0.778 RESID 244 (N): C 174.414 174.414 174.038 0.376 RESID 244 (N): CA 50.881 50.881 52.113 -1.232 RESID 244 (N): CB 36.807 36.807 38.965 -2.158 RESID 244 (N): H 8.054 8.054 8.186 -0.132 RESID 245 (D): N 118.293 118.293 122.534 -4.241 RESID 245 (D): HA 4.502 4.502 4.619 -0.117 RESID 245 (D): C 175.971 175.971 176.558 -0.587 RESID 245 (D): CA 51.486 51.486 54.296 -2.810 RESID 245 (D): CB 38.080 38.080 38.569 -0.489 RESID 245 (D): H 7.120 7.120 8.137 -1.017 RESID 246 (W): N 124.302 124.302 122.379 1.923 RESID 246 (W): HA 4.301 4.301 4.153 0.148 RESID 246 (W): C 178.225 178.225 177.843 0.382 RESID 246 (W): CA 58.571 58.571 60.842 -2.271 RESID 246 (W): CB 30.089 30.089 28.834 1.255 RESID 246 (W): H 7.354 7.354 7.768 -0.414 RESID 247 (A): N 119.132 119.132 121.687 -2.555 RESID 247 (A): HA 4.087 4.087 4.031 0.056 RESID 247 (A): C 180.701 180.701 179.520 1.181 RESID 247 (A): CA 55.270 55.270 55.253 0.017 RESID 247 (A): CB 18.033 18.033 17.991 0.042 RESID 247 (A): H 8.549 8.549 8.554 -0.005 RESID 248 (T): N 118.584 118.584 116.233 2.351 RESID 248 (T): HA 3.696 3.696 4.024 -0.328 RESID 248 (T): C 176.513 176.513 176.552 -0.039 RESID 248 (T): CA 65.992 65.992 66.900 -0.908 RESID 248 (T): CB 67.443 67.443 68.499 -1.056 RESID 248 (T): H 7.273 7.273 7.418 -0.145 RESID 249 (I): N 122.044 122.044 121.684 0.360 RESID 249 (I): HA 3.322 3.322 3.509 -0.187 RESID 249 (I): C 177.215 177.215 177.807 -0.592 RESID 249 (I): CA 66.362 66.362 65.433 0.929 RESID 249 (I): CB 38.484 38.484 37.564 0.920 RESID 249 (I): H 7.771 7.771 8.086 -0.315 RESID 250 (G): N 106.132 106.132 106.753 -0.621 RESID 250 (G): C 176.626 176.626 175.567 1.059 RESID 250 (G): CA 48.401 48.401 47.104 1.297 RESID 250 (G): H 8.973 8.973 8.238 0.735 RESID 251 (A): N 123.692 123.692 124.280 -0.588 RESID 251 (A): HA 4.111 4.111 4.011 0.100 RESID 251 (A): C 180.241 180.241 179.298 0.943 RESID 251 (A): CA 55.050 55.050 54.664 0.386 RESID 251 (A): CB 17.749 17.749 18.430 -0.680 RESID 251 (A): H 7.895 7.895 7.790 0.105 RESID 252 (A): N 119.434 119.434 121.148 -1.714 RESID 252 (A): HA 4.120 4.120 4.100 0.020 RESID 252 (A): C 179.120 179.120 179.349 -0.229 RESID 252 (A): CA 54.361 54.361 54.345 0.016 RESID 252 (A): CB 19.017 19.017 18.706 0.311 RESID 252 (A): H 7.479 7.479 7.696 -0.217 RESID 253 (L): N 116.101 116.101 117.492 -1.391 RESID 253 (L): HA 4.348 4.348 4.214 0.134 RESID 253 (L): C 177.095 177.095 177.914 -0.819 RESID 253 (L): CA 54.491 54.491 55.618 -1.127 RESID 253 (L): CB 44.174 44.174 42.309 1.865 RESID 253 (L): H 7.572 7.572 8.014 -0.442 RESID 254 (G): N 109.956 109.956 105.469 4.487 RESID 254 (G): C 174.170 174.170 174.520 -0.350 RESID 254 (G): CA 46.657 46.657 45.270 1.387 RESID 254 (G): H 8.062 8.062 7.743 0.319 RESID 255 (R): N 118.180 118.180 119.313 -1.133 RESID 255 (R): HA 4.624 4.624 4.785 -0.161 RESID 255 (R): C 175.364 175.364 175.628 -0.264 RESID 255 (R): CA 53.082 53.082 53.272 -0.190 RESID 255 (R): CB 36.367 36.367 31.762 4.605 RESID 255 (R): H 8.225 8.225 7.815 0.410 RESID 256 (S): N 116.617 116.617 115.229 1.388 RESID 256 (S): HA 4.227 4.227 4.559 -0.333 RESID 256 (S): C 174.661 174.661 175.628 -0.967 RESID 256 (S): CA 57.506 57.506 56.920 0.586 RESID 256 (S): CB 64.352 64.352 64.677 -0.325 RESID 256 (S): H 8.651 8.651 8.674 -0.023 RESID 257 (A): N 124.414 124.414 130.751 -6.337 RESID 257 (A): HA 3.943 3.943 4.439 -0.496 RESID 257 (A): C 179.474 179.474 179.426 0.048 RESID 257 (A): CA 55.005 55.005 54.799 0.206 RESID 257 (A): CB 18.257 18.257 18.835 -0.578 RESID 257 (A): H 8.824 8.824 8.971 -0.147 RESID 258 (S): N 110.584 110.584 113.861 -3.277 RESID 258 (S): HA 3.806 3.806 4.089 -0.283 RESID 258 (S): C 175.928 175.928 176.704 -0.776 RESID 258 (S): CA 61.159 61.159 61.858 -0.699 RESID 258 (S): CB 62.312 62.312 62.921 -0.609 RESID 258 (S): H 8.195 8.195 7.928 0.267 RESID 259 (S): N 116.998 116.998 118.006 -1.008 RESID 259 (S): HA 4.138 4.138 4.238 -0.100 RESID 259 (S): C 177.886 177.886 176.413 1.473 RESID 259 (S): CA 60.594 60.594 61.563 -0.969 RESID 259 (S): CB 63.387 63.387 63.074 0.313 RESID 259 (S): H 7.720 7.720 7.559 0.161 RESID 260 (V): N 117.259 117.259 118.297 -1.038 RESID 260 (V): HA 3.832 3.832 3.858 -0.026 RESID 260 (V): C 177.318 177.318 177.157 0.161 RESID 260 (V): CA 65.446 65.446 65.992 -0.546 RESID 260 (V): CB 31.553 31.553 31.442 0.111 RESID 260 (V): H 7.777 7.777 7.825 -0.048 RESID 261 (K): N 122.802 122.802 120.713 2.089 RESID 261 (K): HA 2.098 2.098 2.613 -0.515 RESID 261 (K): C 178.900 178.900 177.964 0.936 RESID 261 (K): CA 59.512 59.512 59.300 0.212 RESID 261 (K): CB 31.981 31.981 31.372 0.609 RESID 261 (K): H 7.665 7.665 7.595 0.070 RESID 262 (D): N 118.174 118.174 118.865 -0.691 RESID 262 (D): HA 4.117 4.117 4.243 -0.126 RESID 262 (D): C 178.460 178.460 178.652 -0.192 RESID 262 (D): CA 56.963 56.963 57.150 -0.187 RESID 262 (D): CB 40.445 40.445 40.823 -0.378 RESID 262 (D): H 7.713 7.713 7.897 -0.184 RESID 263 (R): N 119.771 119.771 119.957 -0.186 RESID 263 (R): HA 3.955 3.955 4.018 -0.063 RESID 263 (R): C 179.188 179.188 178.174 1.014 RESID 263 (R): CA 56.855 56.855 58.337 -1.482 RESID 263 (R): CB 29.013 29.013 29.612 -0.599 RESID 263 (R): H 8.010 8.010 7.848 0.162 RESID 264 (C): N 116.472 116.472 117.736 -1.264 RESID 264 (C): HA 4.178 4.178 4.329 -0.151 RESID 264 (C): C 176.746 176.746 176.839 -0.093 RESID 264 (C): CA 63.130 63.130 61.177 1.953 RESID 264 (C): CB 27.294 27.294 26.948 0.346 RESID 264 (C): H 7.987 7.987 7.936 0.051 RESID 265 (R): N 121.561 121.561 120.521 1.040 RESID 265 (R): HA 4.008 4.008 4.099 -0.091 RESID 265 (R): C 177.611 177.611 178.120 -0.509 RESID 265 (R): CA 58.705 58.705 59.147 -0.442 RESID 265 (R): CB 29.649 29.649 29.854 -0.205 RESID 265 (R): H 7.613 7.613 7.758 -0.145 RESID 266 (L): N 118.172 118.172 120.046 -1.874 RESID 266 (L): HA 4.151 4.151 4.232 -0.081 RESID 266 (L): C 177.987 177.987 178.191 -0.204 RESID 266 (L): CA 55.784 55.784 57.221 -1.437 RESID 266 (L): CB 42.058 42.058 42.055 0.003 RESID 266 (L): H 7.448 7.448 7.701 -0.253 RESID 267 (M): N 118.663 118.663 117.178 1.485 RESID 267 (M): HA 4.260 4.260 4.191 0.069 RESID 267 (M): C 176.117 176.117 177.669 -1.552 RESID 267 (M): CA 56.508 56.508 57.766 -1.258 RESID 267 (M): CB 33.128 33.128 32.751 0.377 RESID 267 (M): H 7.533 7.533 7.881 -0.348 RESID 268 (K): N 121.144 121.144 121.322 -0.178 RESID 268 (K): HA 4.193 4.193 4.406 -0.213 RESID 268 (K): C 176.567 176.567 174.915 1.652 RESID 268 (K): CA 56.833 56.833 54.487 2.346 RESID 268 (K): CB 32.668 32.668 31.448 1.220 RESID 268 (K): H 7.916 7.916 7.778 0.138 RESID 269 (D): N 120.926 120.926 123.415 -2.489 RESID 269 (D): HA 4.581 4.581 4.812 -0.231 RESID 269 (D): C 176.667 176.667 176.743 -0.076 RESID 269 (D): CA 54.651 54.651 54.347 0.304 RESID 269 (D): CB 41.107 41.107 41.537 -0.430 RESID 269 (D): H 8.283 8.283 7.921 0.362 RESID 270 (T): N 113.294 113.294 116.288 -2.994 RESID 270 (T): HA 4.288 4.288 4.267 0.021 RESID 270 (T): CA 62.027 62.027 63.462 -1.435 RESID 270 (T): CB 69.710 69.710 69.397 0.313 RESID 270 (T): H 7.980 7.980 8.861 -0.880 RESID 271 (C): N 120.933 120.933 117.214 3.719 RESID 271 (C): HA 4.434 4.434 4.623 -0.189 RESID 271 (C): C 174.322 174.322 172.881 1.441 RESID 271 (C): CA 58.750 58.750 56.429 2.321 RESID 271 (C): CB 27.795 27.795 29.098 -1.303 RESID 271 (C): H 8.265 8.265 7.556 0.709 RESID 272 (N): N 121.377 121.377 123.006 -1.629 RESID 272 (N): HA 4.760 4.760 4.686 0.074 RESID 272 (N): C 175.301 175.301 176.901 -1.600 RESID 272 (N): CA 53.361 53.361 53.530 -0.169 RESID 272 (N): CB 38.863 38.863 39.101 -0.238 RESID 272 (N): H 8.464 8.464 8.347 0.117 RESID 273 (T): N 113.682 113.682 115.894 -2.212 RESID 273 (T): HA 4.292 4.292 4.205 0.087 RESID 273 (T): C 174.231 174.231 175.611 -1.380 RESID 273 (T): CA 61.759 61.759 63.444 -1.685 RESID 273 (T): CB 69.779 69.779 69.163 0.616 RESID 273 (T): H 8.067 8.067 8.365 -0.298 N HA C CA CB H RESID 222 (N): -3.760 -0.253 0.411 -0.462 0.489 -0.249 RESID 223 (H): -4.800 -0.012 0.655 -1.043 -0.804 -0.249 RESID 224 (V): -7.396 -0.142 1.181 -0.652 1.092 -0.284 RESID 225 (G): -2.763 ----- 0.329 -0.566 ----- -0.295 RESID 226 (K): 1.371 -0.258 0.447 0.403 -0.361 -0.072 RESID 227 (Y): 4.875 -0.055 -0.281 1.854 -0.225 0.261 RESID 228 (T): 0.675 -0.196 ----- 0.272 -0.663 0.184 RESID 229 (P): ----- -0.076 0.757 0.550 -0.267 ----- RESID 230 (E): -0.779 -0.106 0.736 0.943 -0.533 -0.199 RESID 231 (E): 3.410 -0.182 -0.162 0.785 1.643 -0.024 RESID 232 (I): -0.116 -0.242 0.262 -0.937 -1.696 0.833 RESID 233 (E): -0.732 -0.007 0.725 0.025 -0.203 0.095 RESID 234 (K): 0.494 -0.295 -0.566 0.019 -0.112 -0.094 RESID 235 (L): 3.072 -0.128 -0.991 0.029 0.218 0.883 RESID 236 (K): -2.210 -0.184 0.387 0.127 0.242 0.085 RESID 237 (E): -1.316 -0.016 0.739 -0.377 -0.021 -0.365 RESID 238 (L): 2.086 -0.158 -0.183 -0.501 1.802 0.467 RESID 239 (R): 0.350 0.251 0.909 -1.236 -0.583 0.813 RESID 240 (I): 3.071 -0.193 0.231 0.199 -0.294 -0.515 RESID 241 (K): -0.697 -0.263 0.282 0.190 0.829 -0.545 RESID 242 (H): -1.146 0.160 0.391 -1.204 -1.007 0.427 RESID 243 (G): 4.481 ----- 0.930 2.107 ----- -0.445 RESID 244 (N): 5.145 -0.778 0.376 -1.232 -2.158 -0.132 RESID 245 (D): -4.241 -0.117 -0.587 -2.810 -0.489 -1.017 RESID 246 (W): 1.923 0.148 0.382 -2.271 1.255 -0.414 RESID 247 (A): -2.555 0.056 1.181 0.017 0.042 -0.005 RESID 248 (T): 2.351 -0.328 -0.039 -0.908 -1.056 -0.145 RESID 249 (I): 0.360 -0.187 -0.592 0.929 0.920 -0.315 RESID 250 (G): -0.621 ----- 1.059 1.297 ----- 0.735 RESID 251 (A): -0.588 0.100 0.943 0.386 -0.680 0.105 RESID 252 (A): -1.714 0.020 -0.229 0.016 0.311 -0.217 RESID 253 (L): -1.391 0.134 -0.819 -1.127 1.865 -0.442 RESID 254 (G): 4.487 ----- -0.350 1.387 ----- 0.319 RESID 255 (R): -1.133 -0.161 -0.264 -0.190 4.605 0.410 RESID 256 (S): 1.388 -0.333 -0.967 0.586 -0.325 -0.023 RESID 257 (A): -6.337 -0.496 0.048 0.206 -0.578 -0.147 RESID 258 (S): -3.277 -0.283 -0.776 -0.699 -0.609 0.267 RESID 259 (S): -1.008 -0.100 1.473 -0.969 0.313 0.161 RESID 260 (V): -1.038 -0.026 0.161 -0.546 0.111 -0.048 RESID 261 (K): 2.089 -0.515 0.936 0.212 0.609 0.070 RESID 262 (D): -0.691 -0.126 -0.192 -0.187 -0.378 -0.184 RESID 263 (R): -0.186 -0.063 1.014 -1.482 -0.599 0.162 RESID 264 (C): -1.264 -0.151 -0.093 1.953 0.346 0.051 RESID 265 (R): 1.040 -0.091 -0.509 -0.442 -0.205 -0.145 RESID 266 (L): -1.874 -0.081 -0.204 -1.437 0.003 -0.253 RESID 267 (M): 1.485 0.069 -1.552 -1.258 0.377 -0.348 RESID 268 (K): -0.178 -0.213 1.652 2.346 1.220 0.138 RESID 269 (D): -2.489 -0.231 -0.076 0.304 -0.430 0.362 RESID 270 (T): -2.994 0.021 ----- -1.435 0.313 -0.880 RESID 271 (C): 3.719 -0.189 1.441 2.321 -1.303 0.709 RESID 272 (N): -1.629 0.074 -1.600 -0.169 -0.238 0.117 RESID 273 (T): -2.212 0.087 -1.380 -1.685 0.616 -0.298 DATA CS_STAT_INFO N RMS: 2.725 ppm Count: 52 Average Difference: 0.330 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 57 Average Difference: 0.115 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 51 Average Difference: -0.156 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 53 Average Difference: 0.115 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 49 Average Difference: -0.073 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 52 Average Difference: 0.017 +/- 0.402 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 119.815 1.126 RESID 221 (R): HA 4.161 4.161 4.474 -0.314 RESID 221 (R): C 176.038 176.038 176.472 -0.434 RESID 221 (R): CA 56.257 56.257 55.613 0.644 RESID 221 (R): CB 30.310 30.310 30.182 0.128 RESID 221 (R): H 8.226 8.226 8.154 0.072 RESID 222 (N): N 118.424 118.424 116.390 2.034 RESID 222 (N): HA 4.566 4.566 4.564 0.002 RESID 222 (N): C 174.960 174.960 175.459 -0.499 RESID 222 (N): CA 53.207 53.207 53.960 -0.753 RESID 222 (N): CB 38.833 38.833 37.263 1.570 RESID 222 (N): H 8.273 8.273 8.427 -0.154 RESID 223 (H): N 119.384 119.384 117.749 1.635 RESID 223 (H): HA 4.603 4.603 4.493 0.110 RESID 223 (H): C 174.450 174.450 175.504 -1.054 RESID 223 (H): CA 55.691 55.691 57.567 -1.876 RESID 223 (H): CB 29.526 29.526 30.386 -0.860 RESID 223 (H): H 8.325 8.325 7.833 0.492 RESID 224 (V): N 118.970 118.970 119.788 -0.818 RESID 224 (V): HA 4.203 4.203 4.082 0.121 RESID 224 (V): C 176.317 176.317 176.703 -0.386 RESID 224 (V): CA 61.706 61.706 62.390 -0.684 RESID 224 (V): CB 33.110 33.110 30.989 2.121 RESID 224 (V): H 8.049 8.049 7.265 0.784 RESID 225 (G): N 111.088 111.088 114.692 -3.604 RESID 225 (G): C 174.612 174.612 174.278 0.334 RESID 225 (G): CA 44.748 44.748 45.459 -0.711 RESID 225 (G): H 8.389 8.389 8.686 -0.297 RESID 226 (K): N 121.986 121.986 119.634 2.352 RESID 226 (K): HA 4.269 4.269 4.722 -0.453 RESID 226 (K): C 176.694 176.694 175.472 1.222 RESID 226 (K): CA 56.709 56.709 54.974 1.735 RESID 226 (K): CB 32.877 32.877 35.172 -2.295 RESID 226 (K): H 8.264 8.264 7.921 0.343 RESID 227 (Y): N 124.429 124.429 120.322 4.107 RESID 227 (Y): HA 4.644 4.644 4.498 0.146 RESID 227 (Y): C 177.169 177.169 176.533 0.636 RESID 227 (Y): CA 57.487 57.487 57.927 -0.440 RESID 227 (Y): CB 39.092 39.092 39.115 -0.023 RESID 227 (Y): H 8.690 8.690 8.827 -0.137 RESID 228 (T): N 116.314 116.314 113.161 3.153 RESID 228 (T): HA 4.595 4.595 4.620 -0.025 RESID 228 (T): CA 59.910 59.910 59.065 0.845 RESID 228 (T): CB 68.384 68.384 69.500 -1.116 RESID 228 (T): H 8.940 8.940 8.160 0.780 RESID 229 (P): HA 4.173 4.173 4.281 -0.108 RESID 229 (P): C 179.618 179.618 178.694 0.924 RESID 229 (P): CA 65.953 65.953 65.132 0.821 RESID 229 (P): CB 31.560 31.560 31.853 -0.293 RESID 230 (E): N 117.353 117.353 118.769 -1.416 RESID 230 (E): HA 4.006 4.006 4.085 -0.079 RESID 230 (E): C 179.476 179.476 178.791 0.685 RESID 230 (E): CA 60.142 60.142 59.830 0.312 RESID 230 (E): CB 28.815 28.815 28.769 0.046 RESID 230 (E): H 8.716 8.716 8.836 -0.120 RESID 231 (E): N 121.999 121.999 118.837 3.162 RESID 231 (E): HA 3.881 3.881 4.184 -0.303 RESID 231 (E): C 178.668 178.668 179.268 -0.600 RESID 231 (E): CA 59.787 59.787 58.824 0.963 RESID 231 (E): CB 31.322 31.322 29.213 2.109 RESID 231 (E): H 7.915 7.915 7.945 -0.030 RESID 232 (I): N 119.786 119.786 120.044 -0.258 RESID 232 (I): HA 3.656 3.656 3.814 -0.158 RESID 232 (I): C 178.076 178.076 177.942 0.134 RESID 232 (I): CA 63.626 63.626 64.981 -1.355 RESID 232 (I): CB 36.254 36.254 37.907 -1.653 RESID 232 (I): H 8.244 8.244 7.518 0.726 RESID 233 (E): N 119.087 119.087 119.913 -0.826 RESID 233 (E): HA 3.971 3.971 4.027 -0.056 RESID 233 (E): C 179.542 179.542 178.872 0.670 RESID 233 (E): CA 59.405 59.405 59.420 -0.015 RESID 233 (E): CB 29.069 29.069 29.612 -0.543 RESID 233 (E): H 7.809 7.809 7.790 0.019 RESID 234 (K): N 120.353 120.353 120.353 0.000 RESID 234 (K): HA 4.100 4.100 4.156 -0.056 RESID 234 (K): C 178.477 178.477 178.913 -0.436 RESID 234 (K): CA 58.930 58.930 58.429 0.501 RESID 234 (K): CB 32.032 32.032 32.110 -0.078 RESID 234 (K): H 7.837 7.837 7.997 -0.160 RESID 235 (L): N 121.673 121.673 119.934 1.739 RESID 235 (L): HA 3.953 3.953 4.117 -0.164 RESID 235 (L): C 177.873 177.873 178.765 -0.892 RESID 235 (L): CA 58.508 58.508 58.559 -0.051 RESID 235 (L): CB 41.722 41.722 41.815 -0.093 RESID 235 (L): H 8.869 8.869 7.955 0.914 RESID 236 (K): N 117.579 117.579 118.290 -0.711 RESID 236 (K): HA 3.825 3.825 4.037 -0.212 RESID 236 (K): C 179.525 179.525 178.977 0.548 RESID 236 (K): CA 60.457 60.457 59.998 0.459 RESID 236 (K): CB 32.362 32.362 32.104 0.258 RESID 236 (K): H 7.983 7.983 7.998 -0.015 RESID 237 (E): N 118.826 118.826 121.084 -2.258 RESID 237 (E): HA 4.001 4.001 4.137 -0.136 RESID 237 (E): C 179.829 179.829 178.980 0.849 RESID 237 (E): CA 59.141 59.141 59.078 0.063 RESID 237 (E): CB 29.644 29.644 29.291 0.352 RESID 237 (E): H 7.415 7.415 7.822 -0.407 RESID 238 (L): N 121.001 121.001 119.063 1.938 RESID 238 (L): HA 4.045 4.045 4.241 -0.196 RESID 238 (L): C 178.887 178.887 179.021 -0.134 RESID 238 (L): CA 57.609 57.609 57.690 -0.081 RESID 238 (L): CB 43.211 43.211 41.729 1.482 RESID 238 (L): H 8.869 8.869 8.054 0.815 RESID 239 (R): N 120.265 120.265 120.225 0.040 RESID 239 (R): HA 4.039 4.039 3.906 0.133 RESID 239 (R): C 179.553 179.553 178.562 0.991 RESID 239 (R): CA 58.350 58.350 59.493 -1.143 RESID 239 (R): CB 29.602 29.602 29.971 -0.369 RESID 239 (R): H 8.601 8.601 7.847 0.754 RESID 240 (I): N 120.732 120.732 117.674 3.058 RESID 240 (I): HA 3.636 3.636 3.786 -0.150 RESID 240 (I): C 177.912 177.912 177.541 0.371 RESID 240 (I): CA 64.634 64.634 64.379 0.255 RESID 240 (I): CB 37.720 37.720 37.938 -0.218 RESID 240 (I): H 7.318 7.318 7.867 -0.549 RESID 241 (K): N 118.054 118.054 118.216 -0.162 RESID 241 (K): HA 3.851 3.851 4.127 -0.276 RESID 241 (K): C 178.182 178.182 177.606 0.576 RESID 241 (K): CA 58.773 58.773 58.074 0.699 RESID 241 (K): CB 33.660 33.660 32.804 0.856 RESID 241 (K): H 7.278 7.278 7.525 -0.247 RESID 242 (H): N 112.806 112.806 114.503 -1.697 RESID 242 (H): HA 4.718 4.718 4.756 -0.038 RESID 242 (H): C 176.603 176.603 175.908 0.695 RESID 242 (H): CA 55.771 55.771 55.825 -0.054 RESID 242 (H): CB 30.989 30.989 31.595 -0.606 RESID 242 (H): H 8.506 8.506 7.919 0.587 RESID 243 (G): N 112.851 112.851 110.745 2.106 RESID 243 (G): C 173.136 173.136 173.941 -0.805 RESID 243 (G): CA 47.430 47.430 47.105 0.325 RESID 243 (G): H 7.947 7.947 8.458 -0.511 RESID 244 (N): N 122.725 122.725 122.405 0.320 RESID 244 (N): HA 3.293 3.293 4.375 -1.082 RESID 244 (N): C 174.414 174.414 173.826 0.588 RESID 244 (N): CA 50.881 50.881 51.934 -1.053 RESID 244 (N): CB 36.807 36.807 39.979 -3.172 RESID 244 (N): H 8.054 8.054 8.042 0.012 RESID 245 (D): N 118.293 118.293 122.275 -3.982 RESID 245 (D): HA 4.502 4.502 4.507 -0.005 RESID 245 (D): C 175.971 175.971 176.922 -0.951 RESID 245 (D): CA 51.486 51.486 53.763 -2.277 RESID 245 (D): CB 38.080 38.080 40.165 -2.085 RESID 245 (D): H 7.120 7.120 7.688 -0.568 RESID 246 (W): N 124.302 124.302 125.916 -1.614 RESID 246 (W): HA 4.301 4.301 4.309 -0.008 RESID 246 (W): C 178.225 178.225 177.595 0.630 RESID 246 (W): CA 58.571 58.571 58.959 -0.388 RESID 246 (W): CB 30.089 30.089 29.122 0.967 RESID 246 (W): H 7.354 7.354 7.744 -0.390 RESID 247 (A): N 119.132 119.132 122.256 -3.124 RESID 247 (A): HA 4.087 4.087 4.059 0.028 RESID 247 (A): C 180.701 180.701 179.049 1.652 RESID 247 (A): CA 55.270 55.270 55.905 -0.635 RESID 247 (A): CB 18.033 18.033 17.958 0.075 RESID 247 (A): H 8.549 8.549 8.055 0.494 RESID 248 (T): N 118.584 118.584 114.523 4.061 RESID 248 (T): HA 3.696 3.696 4.061 -0.365 RESID 248 (T): C 176.513 176.513 176.362 0.151 RESID 248 (T): CA 65.992 65.992 66.550 -0.558 RESID 248 (T): CB 67.443 67.443 68.512 -1.069 RESID 248 (T): H 7.273 7.273 7.984 -0.711 RESID 249 (I): N 122.044 122.044 122.559 -0.515 RESID 249 (I): HA 3.322 3.322 3.504 -0.182 RESID 249 (I): C 177.215 177.215 177.674 -0.459 RESID 249 (I): CA 66.362 66.362 65.376 0.986 RESID 249 (I): CB 38.484 38.484 37.614 0.870 RESID 249 (I): H 7.771 7.771 7.377 0.394 RESID 250 (G): N 106.132 106.132 106.308 -0.176 RESID 250 (G): C 176.626 176.626 175.574 1.052 RESID 250 (G): CA 48.401 48.401 47.147 1.254 RESID 250 (G): H 8.973 8.973 8.357 0.616 RESID 251 (A): N 123.692 123.692 124.535 -0.843 RESID 251 (A): HA 4.111 4.111 3.994 0.117 RESID 251 (A): C 180.241 180.241 179.195 1.046 RESID 251 (A): CA 55.050 55.050 54.871 0.179 RESID 251 (A): CB 17.749 17.749 18.495 -0.746 RESID 251 (A): H 7.895 7.895 7.889 0.006 RESID 252 (A): N 119.434 119.434 120.215 -0.781 RESID 252 (A): HA 4.120 4.120 4.155 -0.035 RESID 252 (A): C 179.120 179.120 179.232 -0.112 RESID 252 (A): CA 54.361 54.361 54.195 0.166 RESID 252 (A): CB 19.017 19.017 18.680 0.337 RESID 252 (A): H 7.479 7.479 7.642 -0.163 RESID 253 (L): N 116.101 116.101 116.174 -0.073 RESID 253 (L): HA 4.348 4.348 4.351 -0.003 RESID 253 (L): C 177.095 177.095 177.948 -0.853 RESID 253 (L): CA 54.491 54.491 55.124 -0.633 RESID 253 (L): CB 44.174 44.174 42.654 1.520 RESID 253 (L): H 7.572 7.572 7.599 -0.027 RESID 254 (G): N 109.956 109.956 105.508 4.448 RESID 254 (G): C 174.170 174.170 174.663 -0.493 RESID 254 (G): CA 46.657 46.657 45.357 1.300 RESID 254 (G): H 8.062 8.062 7.653 0.409 RESID 255 (R): N 118.180 118.180 118.921 -0.741 RESID 255 (R): HA 4.624 4.624 4.893 -0.269 RESID 255 (R): C 175.364 175.364 175.645 -0.281 RESID 255 (R): CA 53.082 53.082 53.175 -0.093 RESID 255 (R): CB 36.367 36.367 32.804 3.563 RESID 255 (R): H 8.225 8.225 8.118 0.107 RESID 256 (S): N 116.617 116.617 116.676 -0.059 RESID 256 (S): HA 4.227 4.227 4.581 -0.354 RESID 256 (S): C 174.661 174.661 175.376 -0.715 RESID 256 (S): CA 57.506 57.506 58.165 -0.659 RESID 256 (S): CB 64.352 64.352 63.943 0.409 RESID 256 (S): H 8.651 8.651 8.844 -0.193 RESID 257 (A): N 124.414 124.414 130.151 -5.737 RESID 257 (A): HA 3.943 3.943 4.192 -0.249 RESID 257 (A): C 179.474 179.474 179.281 0.193 RESID 257 (A): CA 55.005 55.005 54.996 0.009 RESID 257 (A): CB 18.257 18.257 18.734 -0.477 RESID 257 (A): H 8.824 8.824 8.893 -0.069 RESID 258 (S): N 110.584 110.584 112.921 -2.337 RESID 258 (S): HA 3.806 3.806 4.177 -0.371 RESID 258 (S): C 175.928 175.928 176.660 -0.732 RESID 258 (S): CA 61.159 61.159 60.971 0.188 RESID 258 (S): CB 62.312 62.312 62.825 -0.513 RESID 258 (S): H 8.195 8.195 8.401 -0.206 RESID 259 (S): N 116.998 116.998 117.804 -0.806 RESID 259 (S): HA 4.138 4.138 4.285 -0.147 RESID 259 (S): C 177.886 177.886 176.434 1.452 RESID 259 (S): CA 60.594 60.594 60.918 -0.324 RESID 259 (S): CB 63.387 63.387 62.712 0.675 RESID 259 (S): H 7.720 7.720 7.949 -0.229 RESID 260 (V): N 117.259 117.259 118.061 -0.802 RESID 260 (V): HA 3.832 3.832 3.697 0.135 RESID 260 (V): C 177.318 177.318 177.201 0.117 RESID 260 (V): CA 65.446 65.446 65.464 -0.018 RESID 260 (V): CB 31.553 31.553 30.637 0.916 RESID 260 (V): H 7.777 7.777 7.647 0.130 RESID 261 (K): N 122.802 122.802 121.261 1.541 RESID 261 (K): HA 2.098 2.098 1.824 0.274 RESID 261 (K): C 178.900 178.900 177.815 1.085 RESID 261 (K): CA 59.512 59.512 59.644 -0.132 RESID 261 (K): CB 31.981 31.981 31.429 0.552 RESID 261 (K): H 7.665 7.665 7.496 0.169 RESID 262 (D): N 118.174 118.174 118.232 -0.058 RESID 262 (D): HA 4.117 4.117 4.306 -0.189 RESID 262 (D): C 178.460 178.460 178.713 -0.253 RESID 262 (D): CA 56.963 56.963 56.841 0.122 RESID 262 (D): CB 40.445 40.445 40.701 -0.256 RESID 262 (D): H 7.713 7.713 7.710 0.003 RESID 263 (R): N 119.771 119.771 119.392 0.379 RESID 263 (R): HA 3.955 3.955 4.021 -0.066 RESID 263 (R): C 179.188 179.188 178.134 1.054 RESID 263 (R): CA 56.855 56.855 58.522 -1.667 RESID 263 (R): CB 29.013 29.013 29.648 -0.635 RESID 263 (R): H 8.010 8.010 8.003 0.007 RESID 264 (C): N 116.472 116.472 115.258 1.214 RESID 264 (C): HA 4.178 4.178 4.355 -0.177 RESID 264 (C): C 176.746 176.746 176.024 0.722 RESID 264 (C): CA 63.130 63.130 61.442 1.688 RESID 264 (C): CB 27.294 27.294 27.855 -0.560 RESID 264 (C): H 7.987 7.987 7.738 0.249 RESID 265 (R): N 121.561 121.561 120.627 0.934 RESID 265 (R): HA 4.008 4.008 4.104 -0.096 RESID 265 (R): C 177.611 177.611 177.228 0.383 RESID 265 (R): CA 58.705 58.705 58.582 0.123 RESID 265 (R): CB 29.649 29.649 30.232 -0.583 RESID 265 (R): H 7.613 7.613 7.608 0.005 RESID 266 (L): N 118.172 118.172 116.627 1.545 RESID 266 (L): HA 4.151 4.151 4.184 -0.033 RESID 266 (L): C 177.987 177.987 177.210 0.777 RESID 266 (L): CA 55.784 55.784 55.294 0.490 RESID 266 (L): CB 42.058 42.058 42.727 -0.670 RESID 266 (L): H 7.448 7.448 7.776 -0.328 RESID 267 (M): N 118.663 118.663 115.151 3.512 RESID 267 (M): HA 4.260 4.260 4.243 0.017 RESID 267 (M): C 176.117 176.117 174.556 1.561 RESID 267 (M): CA 56.508 56.508 56.502 0.006 RESID 267 (M): CB 33.128 33.128 31.478 1.650 RESID 267 (M): H 7.533 7.533 7.631 -0.098 RESID 268 (K): N 121.144 121.144 116.293 4.851 RESID 268 (K): HA 4.193 4.193 4.633 -0.440 RESID 268 (K): C 176.567 176.567 174.104 2.463 RESID 268 (K): CA 56.833 56.833 55.289 1.544 RESID 268 (K): CB 32.668 32.668 35.617 -2.949 RESID 268 (K): H 7.916 7.916 7.838 0.078 RESID 269 (D): N 120.926 120.926 118.346 2.580 RESID 269 (D): HA 4.581 4.581 4.599 -0.018 RESID 269 (D): C 176.667 176.667 175.076 1.591 RESID 269 (D): CA 54.651 54.651 53.856 0.795 RESID 269 (D): CB 41.107 41.107 42.298 -1.191 RESID 269 (D): H 8.283 8.283 8.320 -0.038 RESID 270 (T): N 113.294 113.294 116.054 -2.760 RESID 270 (T): HA 4.288 4.288 4.421 -0.133 RESID 270 (T): CA 62.027 62.027 62.087 -0.060 RESID 270 (T): CB 69.710 69.710 69.420 0.290 RESID 270 (T): H 7.980 7.980 8.356 -0.376 RESID 271 (C): N 120.933 120.933 125.235 -4.302 RESID 271 (C): HA 4.434 4.434 4.567 -0.133 RESID 271 (C): C 174.322 174.322 175.085 -0.763 RESID 271 (C): CA 58.750 58.750 57.909 0.841 RESID 271 (C): CB 27.795 27.795 27.815 -0.020 RESID 271 (C): H 8.265 8.265 8.649 -0.384 RESID 272 (N): N 121.377 121.377 124.098 -2.721 RESID 272 (N): HA 4.760 4.760 4.711 0.049 RESID 272 (N): C 175.301 175.301 175.145 0.156 RESID 272 (N): CA 53.361 53.361 53.706 -0.345 RESID 272 (N): CB 38.863 38.863 37.534 1.329 RESID 272 (N): H 8.464 8.464 8.144 0.320 RESID 273 (T): N 113.682 113.682 111.922 1.760 RESID 273 (T): HA 4.292 4.292 4.437 -0.145 RESID 273 (T): C 174.231 174.231 174.039 0.192 RESID 273 (T): CA 61.759 61.759 61.535 0.224 RESID 273 (T): CB 69.779 69.779 69.186 0.593 RESID 273 (T): H 8.067 8.067 7.928 0.139 N HA C CA CB H RESID 222 (N): 2.034 0.002 -0.499 -0.753 1.570 -0.154 RESID 223 (H): 1.635 0.110 -1.054 -1.876 -0.860 0.492 RESID 224 (V): -0.818 0.121 -0.386 -0.684 2.121 0.784 RESID 225 (G): -3.604 ----- 0.334 -0.711 ----- -0.297 RESID 226 (K): 2.352 -0.453 1.222 1.735 -2.295 0.343 RESID 227 (Y): 4.107 0.146 0.636 -0.440 -0.023 -0.137 RESID 228 (T): 3.153 -0.025 ----- 0.845 -1.116 0.780 RESID 229 (P): ----- -0.108 0.924 0.821 -0.293 ----- RESID 230 (E): -1.416 -0.079 0.685 0.312 0.046 -0.120 RESID 231 (E): 3.162 -0.303 -0.600 0.963 2.109 -0.030 RESID 232 (I): -0.258 -0.158 0.134 -1.355 -1.653 0.726 RESID 233 (E): -0.826 -0.056 0.670 -0.015 -0.543 0.019 RESID 234 (K): 0.000 -0.056 -0.436 0.501 -0.078 -0.160 RESID 235 (L): 1.739 -0.164 -0.892 -0.051 -0.093 0.914 RESID 236 (K): -0.711 -0.212 0.548 0.459 0.258 -0.015 RESID 237 (E): -2.258 -0.136 0.849 0.063 0.352 -0.407 RESID 238 (L): 1.938 -0.196 -0.134 -0.081 1.482 0.815 RESID 239 (R): 0.040 0.133 0.991 -1.143 -0.369 0.754 RESID 240 (I): 3.058 -0.150 0.371 0.255 -0.218 -0.549 RESID 241 (K): -0.162 -0.276 0.576 0.699 0.856 -0.247 RESID 242 (H): -1.697 -0.038 0.695 -0.054 -0.606 0.587 RESID 243 (G): 2.106 ----- -0.805 0.325 ----- -0.511 RESID 244 (N): 0.320 -1.082 0.588 -1.053 -3.172 0.012 RESID 245 (D): -3.982 -0.005 -0.951 -2.277 -2.085 -0.568 RESID 246 (W): -1.614 -0.008 0.630 -0.388 0.967 -0.390 RESID 247 (A): -3.124 0.028 1.652 -0.635 0.075 0.494 RESID 248 (T): 4.061 -0.365 0.151 -0.558 -1.069 -0.711 RESID 249 (I): -0.515 -0.182 -0.459 0.986 0.870 0.394 RESID 250 (G): -0.176 ----- 1.052 1.254 ----- 0.616 RESID 251 (A): -0.843 0.117 1.046 0.179 -0.746 0.006 RESID 252 (A): -0.781 -0.035 -0.112 0.166 0.337 -0.163 RESID 253 (L): -0.073 -0.003 -0.853 -0.633 1.520 -0.027 RESID 254 (G): 4.448 ----- -0.493 1.300 ----- 0.409 RESID 255 (R): -0.741 -0.269 -0.281 -0.093 3.563 0.107 RESID 256 (S): -0.059 -0.354 -0.715 -0.659 0.409 -0.193 RESID 257 (A): -5.737 -0.249 0.193 0.009 -0.477 -0.069 RESID 258 (S): -2.337 -0.371 -0.732 0.188 -0.513 -0.206 RESID 259 (S): -0.806 -0.147 1.452 -0.324 0.675 -0.229 RESID 260 (V): -0.802 0.135 0.117 -0.018 0.916 0.130 RESID 261 (K): 1.541 0.274 1.085 -0.132 0.552 0.169 RESID 262 (D): -0.058 -0.189 -0.253 0.122 -0.256 0.003 RESID 263 (R): 0.379 -0.066 1.054 -1.667 -0.635 0.007 RESID 264 (C): 1.214 -0.177 0.722 1.688 -0.560 0.249 RESID 265 (R): 0.934 -0.096 0.383 0.123 -0.583 0.005 RESID 266 (L): 1.545 -0.033 0.777 0.490 -0.670 -0.328 RESID 267 (M): 3.512 0.017 1.561 0.006 1.650 -0.098 RESID 268 (K): 4.851 -0.440 2.463 1.544 -2.949 0.078 RESID 269 (D): 2.580 -0.018 1.591 0.795 -1.191 -0.038 RESID 270 (T): -2.760 -0.133 ----- -0.060 0.290 -0.376 RESID 271 (C): -4.302 -0.133 -0.763 0.841 -0.020 -0.384 RESID 272 (N): -2.721 0.049 0.156 -0.345 1.329 0.320 RESID 273 (T): 1.760 -0.145 0.192 0.224 0.593 0.139 DATA CS_STAT_INFO N RMS: 2.356 ppm Count: 52 Average Difference: -0.200 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 57 Average Difference: 0.078 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 51 Average Difference: -0.287 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 0.843 ppm Count: 53 Average Difference: -0.029 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 49 Average Difference: 0.008 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 52 Average Difference: -0.058 +/- 0.398 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 123.473 -2.532 RESID 221 (R): HA 4.161 4.161 4.434 -0.273 RESID 221 (R): C 176.038 176.038 175.097 0.941 RESID 221 (R): CA 56.257 56.257 55.361 0.896 RESID 221 (R): CB 30.310 30.310 30.711 -0.401 RESID 221 (R): H 8.226 8.226 8.341 -0.115 RESID 222 (N): N 118.424 118.424 120.912 -2.488 RESID 222 (N): HA 4.566 4.566 4.570 -0.004 RESID 222 (N): C 174.960 174.960 174.746 0.214 RESID 222 (N): CA 53.207 53.207 53.173 0.034 RESID 222 (N): CB 38.833 38.833 39.126 -0.292 RESID 222 (N): H 8.273 8.273 8.314 -0.041 RESID 223 (H): N 119.384 119.384 120.012 -0.628 RESID 223 (H): HA 4.603 4.603 4.756 -0.153 RESID 223 (H): C 174.450 174.450 175.405 -0.955 RESID 223 (H): CA 55.691 55.691 55.454 0.237 RESID 223 (H): CB 29.526 29.526 31.464 -1.938 RESID 223 (H): H 8.325 8.325 8.413 -0.088 RESID 224 (V): N 118.970 118.970 126.640 -7.670 RESID 224 (V): HA 4.203 4.203 4.074 0.129 RESID 224 (V): C 176.317 176.317 176.985 -0.668 RESID 224 (V): CA 61.706 61.706 62.248 -0.542 RESID 224 (V): CB 33.110 33.110 30.764 2.346 RESID 224 (V): H 8.049 8.049 8.790 -0.741 RESID 225 (G): N 111.088 111.088 116.990 -5.902 RESID 225 (G): C 174.612 174.612 173.333 1.279 RESID 225 (G): CA 44.748 44.748 45.105 -0.356 RESID 225 (G): H 8.389 8.389 8.637 -0.248 RESID 226 (K): N 121.986 121.986 118.058 3.928 RESID 226 (K): HA 4.269 4.269 4.502 -0.233 RESID 226 (K): C 176.694 176.694 174.631 2.063 RESID 226 (K): CA 56.709 56.709 55.307 1.402 RESID 226 (K): CB 32.877 32.877 33.716 -0.839 RESID 226 (K): H 8.264 8.264 7.609 0.655 RESID 227 (Y): N 124.429 124.429 120.058 4.371 RESID 227 (Y): HA 4.644 4.644 4.937 -0.293 RESID 227 (Y): C 177.169 177.169 176.493 0.676 RESID 227 (Y): CA 57.487 57.487 57.531 -0.044 RESID 227 (Y): CB 39.092 39.092 40.304 -1.212 RESID 227 (Y): H 8.690 8.690 8.683 0.007 RESID 228 (T): N 116.314 116.314 112.122 4.192 RESID 228 (T): HA 4.595 4.595 4.924 -0.329 RESID 228 (T): CA 59.910 59.910 58.644 1.266 RESID 228 (T): CB 68.384 68.384 70.140 -1.756 RESID 228 (T): H 8.940 8.940 8.885 0.055 RESID 229 (P): HA 4.173 4.173 4.293 -0.120 RESID 229 (P): C 179.618 179.618 178.610 1.008 RESID 229 (P): CA 65.953 65.953 65.214 0.739 RESID 229 (P): CB 31.560 31.560 31.766 -0.206 RESID 230 (E): N 117.353 117.353 118.502 -1.149 RESID 230 (E): HA 4.006 4.006 4.064 -0.058 RESID 230 (E): C 179.476 179.476 179.183 0.293 RESID 230 (E): CA 60.142 60.142 59.913 0.229 RESID 230 (E): CB 28.815 28.815 29.093 -0.278 RESID 230 (E): H 8.716 8.716 8.876 -0.160 RESID 231 (E): N 121.999 121.999 119.116 2.883 RESID 231 (E): HA 3.881 3.881 4.155 -0.274 RESID 231 (E): C 178.668 178.668 179.206 -0.538 RESID 231 (E): CA 59.787 59.787 59.309 0.478 RESID 231 (E): CB 31.322 31.322 29.262 2.060 RESID 231 (E): H 7.915 7.915 7.808 0.107 RESID 232 (I): N 119.786 119.786 119.743 0.043 RESID 232 (I): HA 3.656 3.656 3.841 -0.185 RESID 232 (I): C 178.076 178.076 178.195 -0.119 RESID 232 (I): CA 63.626 63.626 64.699 -1.073 RESID 232 (I): CB 36.254 36.254 38.026 -1.772 RESID 232 (I): H 8.244 8.244 7.435 0.809 RESID 233 (E): N 119.087 119.087 119.872 -0.785 RESID 233 (E): HA 3.971 3.971 4.030 -0.059 RESID 233 (E): C 179.542 179.542 178.910 0.632 RESID 233 (E): CA 59.405 59.405 59.329 0.076 RESID 233 (E): CB 29.069 29.069 29.349 -0.280 RESID 233 (E): H 7.809 7.809 7.964 -0.155 RESID 234 (K): N 120.353 120.353 120.088 0.265 RESID 234 (K): HA 4.100 4.100 4.152 -0.052 RESID 234 (K): C 178.477 178.477 179.048 -0.571 RESID 234 (K): CA 58.930 58.930 58.550 0.380 RESID 234 (K): CB 32.032 32.032 32.068 -0.035 RESID 234 (K): H 7.837 7.837 7.900 -0.063 RESID 235 (L): N 121.673 121.673 118.813 2.860 RESID 235 (L): HA 3.953 3.953 4.155 -0.202 RESID 235 (L): C 177.873 177.873 178.706 -0.833 RESID 235 (L): CA 58.508 58.508 58.396 0.112 RESID 235 (L): CB 41.722 41.722 41.513 0.209 RESID 235 (L): H 8.869 8.869 7.894 0.975 RESID 236 (K): N 117.579 117.579 119.314 -1.735 RESID 236 (K): HA 3.825 3.825 3.893 -0.068 RESID 236 (K): C 179.525 179.525 179.000 0.525 RESID 236 (K): CA 60.457 60.457 59.819 0.638 RESID 236 (K): CB 32.362 32.362 32.051 0.311 RESID 236 (K): H 7.983 7.983 8.005 -0.022 RESID 237 (E): N 118.826 118.826 120.566 -1.740 RESID 237 (E): HA 4.001 4.001 4.105 -0.104 RESID 237 (E): C 179.829 179.829 178.844 0.985 RESID 237 (E): CA 59.141 59.141 58.885 0.256 RESID 237 (E): CB 29.644 29.644 29.294 0.349 RESID 237 (E): H 7.415 7.415 7.725 -0.310 RESID 238 (L): N 121.001 121.001 118.957 2.044 RESID 238 (L): HA 4.045 4.045 4.055 -0.010 RESID 238 (L): C 178.887 178.887 179.024 -0.137 RESID 238 (L): CA 57.609 57.609 57.670 -0.061 RESID 238 (L): CB 43.211 43.211 41.593 1.618 RESID 238 (L): H 8.869 8.869 8.255 0.614 RESID 239 (R): N 120.265 120.265 119.794 0.471 RESID 239 (R): HA 4.039 4.039 4.019 0.020 RESID 239 (R): C 179.553 179.553 178.818 0.735 RESID 239 (R): CA 58.350 58.350 58.912 -0.562 RESID 239 (R): CB 29.602 29.602 29.909 -0.307 RESID 239 (R): H 8.601 8.601 7.808 0.793 RESID 240 (I): N 120.732 120.732 119.958 0.774 RESID 240 (I): HA 3.636 3.636 3.725 -0.089 RESID 240 (I): C 177.912 177.912 177.587 0.325 RESID 240 (I): CA 64.634 64.634 64.198 0.436 RESID 240 (I): CB 37.720 37.720 37.821 -0.100 RESID 240 (I): H 7.318 7.318 7.685 -0.367 RESID 241 (K): N 118.054 118.054 118.496 -0.442 RESID 241 (K): HA 3.851 3.851 4.044 -0.193 RESID 241 (K): C 178.182 178.182 178.011 0.171 RESID 241 (K): CA 58.773 58.773 58.791 -0.018 RESID 241 (K): CB 33.660 33.660 32.906 0.754 RESID 241 (K): H 7.278 7.278 7.631 -0.353 RESID 242 (H): N 112.806 112.806 113.938 -1.132 RESID 242 (H): HA 4.718 4.718 4.638 0.080 RESID 242 (H): C 176.603 176.603 176.156 0.447 RESID 242 (H): CA 55.771 55.771 57.446 -1.675 RESID 242 (H): CB 30.989 30.989 33.217 -2.228 RESID 242 (H): H 8.506 8.506 7.844 0.662 RESID 243 (G): N 112.851 112.851 108.200 4.651 RESID 243 (G): C 173.136 173.136 173.742 -0.606 RESID 243 (G): CA 47.430 47.430 45.960 1.470 RESID 243 (G): H 7.947 7.947 7.820 0.127 RESID 244 (N): N 122.725 122.725 121.780 0.945 RESID 244 (N): HA 3.293 3.293 4.599 -1.306 RESID 244 (N): C 174.414 174.414 176.349 -1.935 RESID 244 (N): CA 50.881 50.881 54.235 -3.354 RESID 244 (N): CB 36.807 36.807 38.708 -1.901 RESID 244 (N): H 8.054 8.054 8.199 -0.145 RESID 245 (D): N 118.293 118.293 120.395 -2.102 RESID 245 (D): HA 4.502 4.502 4.702 -0.200 RESID 245 (D): C 175.971 175.971 175.771 0.200 RESID 245 (D): CA 51.486 51.486 54.205 -2.719 RESID 245 (D): CB 38.080 38.080 38.442 -0.362 RESID 245 (D): H 7.120 7.120 8.151 -1.031 RESID 246 (W): N 124.302 124.302 121.330 2.972 RESID 246 (W): HA 4.301 4.301 4.233 0.068 RESID 246 (W): C 178.225 178.225 177.990 0.235 RESID 246 (W): CA 58.571 58.571 61.280 -2.709 RESID 246 (W): CB 30.089 30.089 28.908 1.181 RESID 246 (W): H 7.354 7.354 7.887 -0.533 RESID 247 (A): N 119.132 119.132 121.842 -2.710 RESID 247 (A): HA 4.087 4.087 4.089 -0.002 RESID 247 (A): C 180.701 180.701 179.420 1.281 RESID 247 (A): CA 55.270 55.270 55.351 -0.081 RESID 247 (A): CB 18.033 18.033 17.933 0.100 RESID 247 (A): H 8.549 8.549 8.554 -0.005 RESID 248 (T): N 118.584 118.584 116.571 2.013 RESID 248 (T): HA 3.696 3.696 3.965 -0.269 RESID 248 (T): C 176.513 176.513 176.566 -0.053 RESID 248 (T): CA 65.992 65.992 66.936 -0.944 RESID 248 (T): CB 67.443 67.443 68.430 -0.987 RESID 248 (T): H 7.273 7.273 7.466 -0.193 RESID 249 (I): N 122.044 122.044 121.703 0.341 RESID 249 (I): HA 3.322 3.322 3.520 -0.198 RESID 249 (I): C 177.215 177.215 177.957 -0.742 RESID 249 (I): CA 66.362 66.362 65.382 0.980 RESID 249 (I): CB 38.484 38.484 37.569 0.915 RESID 249 (I): H 7.771 7.771 8.220 -0.449 RESID 250 (G): N 106.132 106.132 106.670 -0.538 RESID 250 (G): C 176.626 176.626 175.492 1.134 RESID 250 (G): CA 48.401 48.401 47.259 1.142 RESID 250 (G): H 8.973 8.973 8.201 0.772 RESID 251 (A): N 123.692 123.692 124.514 -0.822 RESID 251 (A): HA 4.111 4.111 4.151 -0.040 RESID 251 (A): C 180.241 180.241 179.168 1.073 RESID 251 (A): CA 55.050 55.050 54.517 0.534 RESID 251 (A): CB 17.749 17.749 18.560 -0.811 RESID 251 (A): H 7.895 7.895 7.834 0.061 RESID 252 (A): N 119.434 119.434 120.451 -1.017 RESID 252 (A): HA 4.120 4.120 4.143 -0.023 RESID 252 (A): C 179.120 179.120 179.107 0.013 RESID 252 (A): CA 54.361 54.361 54.212 0.148 RESID 252 (A): CB 19.017 19.017 18.549 0.468 RESID 252 (A): H 7.479 7.479 7.584 -0.105 RESID 253 (L): N 116.101 116.101 117.052 -0.951 RESID 253 (L): HA 4.348 4.348 4.321 0.027 RESID 253 (L): C 177.095 177.095 177.586 -0.491 RESID 253 (L): CA 54.491 54.491 55.439 -0.948 RESID 253 (L): CB 44.174 44.174 42.302 1.872 RESID 253 (L): H 7.572 7.572 7.972 -0.400 RESID 254 (G): N 109.956 109.956 105.630 4.326 RESID 254 (G): C 174.170 174.170 174.723 -0.553 RESID 254 (G): CA 46.657 46.657 45.263 1.394 RESID 254 (G): H 8.062 8.062 7.411 0.651 RESID 255 (R): N 118.180 118.180 119.274 -1.094 RESID 255 (R): HA 4.624 4.624 4.825 -0.201 RESID 255 (R): C 175.364 175.364 175.431 -0.067 RESID 255 (R): CA 53.082 53.082 53.053 0.029 RESID 255 (R): CB 36.367 36.367 32.386 3.981 RESID 255 (R): H 8.225 8.225 8.041 0.184 RESID 256 (S): N 116.617 116.617 116.535 0.082 RESID 256 (S): HA 4.227 4.227 4.711 -0.484 RESID 256 (S): C 174.661 174.661 175.218 -0.557 RESID 256 (S): CA 57.506 57.506 57.311 0.195 RESID 256 (S): CB 64.352 64.352 64.297 0.055 RESID 256 (S): H 8.651 8.651 8.854 -0.203 RESID 257 (A): N 124.414 124.414 131.110 -6.696 RESID 257 (A): HA 3.943 3.943 4.222 -0.279 RESID 257 (A): C 179.474 179.474 179.563 -0.089 RESID 257 (A): CA 55.005 55.005 55.227 -0.222 RESID 257 (A): CB 18.257 18.257 18.434 -0.177 RESID 257 (A): H 8.824 8.824 9.083 -0.259 RESID 258 (S): N 110.584 110.584 113.794 -3.210 RESID 258 (S): HA 3.806 3.806 4.191 -0.385 RESID 258 (S): C 175.928 175.928 177.119 -1.191 RESID 258 (S): CA 61.159 61.159 61.716 -0.557 RESID 258 (S): CB 62.312 62.312 62.539 -0.227 RESID 258 (S): H 8.195 8.195 8.583 -0.388 RESID 259 (S): N 116.998 116.998 117.542 -0.544 RESID 259 (S): HA 4.138 4.138 4.370 -0.232 RESID 259 (S): C 177.886 177.886 176.771 1.115 RESID 259 (S): CA 60.594 60.594 61.586 -0.992 RESID 259 (S): CB 63.387 63.387 63.262 0.125 RESID 259 (S): H 7.720 7.720 7.468 0.252 RESID 260 (V): N 117.259 117.259 118.606 -1.347 RESID 260 (V): HA 3.832 3.832 3.720 0.112 RESID 260 (V): C 177.318 177.318 177.163 0.155 RESID 260 (V): CA 65.446 65.446 65.865 -0.419 RESID 260 (V): CB 31.553 31.553 31.446 0.107 RESID 260 (V): H 7.777 7.777 8.002 -0.225 RESID 261 (K): N 122.802 122.802 120.570 2.232 RESID 261 (K): HA 2.098 2.098 3.270 -1.172 RESID 261 (K): C 178.900 178.900 178.125 0.775 RESID 261 (K): CA 59.512 59.512 59.562 -0.050 RESID 261 (K): CB 31.981 31.981 31.758 0.223 RESID 261 (K): H 7.665 7.665 7.900 -0.235 RESID 262 (D): N 118.174 118.174 119.255 -1.081 RESID 262 (D): HA 4.117 4.117 4.248 -0.131 RESID 262 (D): C 178.460 178.460 178.443 0.017 RESID 262 (D): CA 56.963 56.963 57.510 -0.546 RESID 262 (D): CB 40.445 40.445 40.880 -0.435 RESID 262 (D): H 7.713 7.713 7.948 -0.235 RESID 263 (R): N 119.771 119.771 119.915 -0.144 RESID 263 (R): HA 3.955 3.955 4.023 -0.068 RESID 263 (R): C 179.188 179.188 178.539 0.649 RESID 263 (R): CA 56.855 56.855 59.099 -2.244 RESID 263 (R): CB 29.013 29.013 29.831 -0.818 RESID 263 (R): H 8.010 8.010 7.831 0.179 RESID 264 (C): N 116.472 116.472 116.308 0.164 RESID 264 (C): HA 4.178 4.178 4.267 -0.089 RESID 264 (C): C 176.746 176.746 176.982 -0.236 RESID 264 (C): CA 63.130 63.130 62.947 0.183 RESID 264 (C): CB 27.294 27.294 27.513 -0.219 RESID 264 (C): H 7.987 7.987 7.899 0.088 RESID 265 (R): N 121.561 121.561 121.647 -0.086 RESID 265 (R): HA 4.008 4.008 4.066 -0.058 RESID 265 (R): C 177.611 177.611 177.883 -0.272 RESID 265 (R): CA 58.705 58.705 58.706 -0.001 RESID 265 (R): CB 29.649 29.649 29.457 0.192 RESID 265 (R): H 7.613 7.613 7.843 -0.230 RESID 266 (L): N 118.172 118.172 119.563 -1.391 RESID 266 (L): HA 4.151 4.151 4.267 -0.116 RESID 266 (L): C 177.987 177.987 177.980 0.007 RESID 266 (L): CA 55.784 55.784 57.174 -1.390 RESID 266 (L): CB 42.058 42.058 42.053 0.005 RESID 266 (L): H 7.448 7.448 7.766 -0.318 RESID 267 (M): N 118.663 118.663 116.017 2.646 RESID 267 (M): HA 4.260 4.260 4.299 -0.039 RESID 267 (M): C 176.117 176.117 178.187 -2.070 RESID 267 (M): CA 56.508 56.508 56.727 -0.219 RESID 267 (M): CB 33.128 33.128 32.336 0.792 RESID 267 (M): H 7.533 7.533 7.843 -0.310 RESID 268 (K): N 121.144 121.144 119.830 1.314 RESID 268 (K): HA 4.193 4.193 4.171 0.022 RESID 268 (K): C 176.567 176.567 176.751 -0.184 RESID 268 (K): CA 56.833 56.833 57.871 -1.038 RESID 268 (K): CB 32.668 32.668 33.072 -0.404 RESID 268 (K): H 7.916 7.916 7.549 0.367 RESID 269 (D): N 120.926 120.926 117.704 3.222 RESID 269 (D): HA 4.581 4.581 4.887 -0.306 RESID 269 (D): C 176.667 176.667 174.681 1.986 RESID 269 (D): CA 54.651 54.651 53.891 0.760 RESID 269 (D): CB 41.107 41.107 43.204 -2.097 RESID 269 (D): H 8.283 8.283 7.863 0.420 RESID 270 (T): N 113.294 113.294 118.115 -4.821 RESID 270 (T): HA 4.288 4.288 4.318 -0.030 RESID 270 (T): CA 62.027 62.027 62.102 -0.076 RESID 270 (T): CB 69.710 69.710 67.992 1.718 RESID 270 (T): H 7.980 7.980 8.434 -0.454 RESID 271 (C): N 120.933 120.933 125.925 -4.992 RESID 271 (C): HA 4.434 4.434 4.481 -0.047 RESID 271 (C): C 174.322 174.322 174.505 -0.183 RESID 271 (C): CA 58.750 58.750 57.820 0.930 RESID 271 (C): CB 27.795 27.795 28.283 -0.488 RESID 271 (C): H 8.265 8.265 8.053 0.212 RESID 272 (N): N 121.377 121.377 125.384 -4.007 RESID 272 (N): HA 4.760 4.760 4.758 0.002 RESID 272 (N): C 175.301 175.301 175.247 0.054 RESID 272 (N): CA 53.361 53.361 53.768 -0.407 RESID 272 (N): CB 38.863 38.863 39.312 -0.449 RESID 272 (N): H 8.464 8.464 8.738 -0.274 RESID 273 (T): N 113.682 113.682 116.454 -2.772 RESID 273 (T): HA 4.292 4.292 4.612 -0.320 RESID 273 (T): C 174.231 174.231 174.978 -0.747 RESID 273 (T): CA 61.759 61.759 61.333 0.426 RESID 273 (T): CB 69.779 69.779 68.505 1.274 RESID 273 (T): H 8.067 8.067 8.340 -0.273 N HA C CA CB H RESID 222 (N): -2.488 -0.004 0.214 0.034 -0.292 -0.041 RESID 223 (H): -0.628 -0.153 -0.955 0.237 -1.938 -0.088 RESID 224 (V): -7.670 0.129 -0.668 -0.542 2.346 -0.741 RESID 225 (G): -5.902 ----- 1.279 -0.356 ----- -0.248 RESID 226 (K): 3.928 -0.233 2.063 1.402 -0.839 0.655 RESID 227 (Y): 4.371 -0.293 0.676 -0.044 -1.212 0.007 RESID 228 (T): 4.192 -0.329 ----- 1.266 -1.756 0.055 RESID 229 (P): ----- -0.120 1.008 0.739 -0.206 ----- RESID 230 (E): -1.149 -0.058 0.293 0.229 -0.278 -0.160 RESID 231 (E): 2.883 -0.274 -0.538 0.478 2.060 0.107 RESID 232 (I): 0.043 -0.185 -0.119 -1.073 -1.772 0.809 RESID 233 (E): -0.785 -0.059 0.632 0.076 -0.280 -0.155 RESID 234 (K): 0.265 -0.052 -0.571 0.380 -0.035 -0.063 RESID 235 (L): 2.860 -0.202 -0.833 0.112 0.209 0.975 RESID 236 (K): -1.735 -0.068 0.525 0.638 0.311 -0.022 RESID 237 (E): -1.740 -0.104 0.985 0.256 0.349 -0.310 RESID 238 (L): 2.044 -0.010 -0.137 -0.061 1.618 0.614 RESID 239 (R): 0.471 0.020 0.735 -0.562 -0.307 0.793 RESID 240 (I): 0.774 -0.089 0.325 0.436 -0.100 -0.367 RESID 241 (K): -0.442 -0.193 0.171 -0.018 0.754 -0.353 RESID 242 (H): -1.132 0.080 0.447 -1.675 -2.228 0.662 RESID 243 (G): 4.651 ----- -0.606 1.470 ----- 0.127 RESID 244 (N): 0.945 -1.306 -1.935 -3.354 -1.901 -0.145 RESID 245 (D): -2.102 -0.200 0.200 -2.719 -0.362 -1.031 RESID 246 (W): 2.972 0.068 0.235 -2.709 1.181 -0.533 RESID 247 (A): -2.710 -0.002 1.281 -0.081 0.100 -0.005 RESID 248 (T): 2.013 -0.269 -0.053 -0.944 -0.987 -0.193 RESID 249 (I): 0.341 -0.198 -0.742 0.980 0.915 -0.449 RESID 250 (G): -0.538 ----- 1.134 1.142 ----- 0.772 RESID 251 (A): -0.822 -0.040 1.073 0.534 -0.811 0.061 RESID 252 (A): -1.017 -0.023 0.013 0.148 0.468 -0.105 RESID 253 (L): -0.951 0.027 -0.491 -0.948 1.872 -0.400 RESID 254 (G): 4.326 ----- -0.553 1.394 ----- 0.651 RESID 255 (R): -1.094 -0.201 -0.067 0.029 3.981 0.184 RESID 256 (S): 0.082 -0.484 -0.557 0.195 0.055 -0.203 RESID 257 (A): -6.696 -0.279 -0.089 -0.222 -0.177 -0.259 RESID 258 (S): -3.210 -0.385 -1.191 -0.557 -0.227 -0.388 RESID 259 (S): -0.544 -0.232 1.115 -0.992 0.125 0.252 RESID 260 (V): -1.347 0.112 0.155 -0.419 0.107 -0.225 RESID 261 (K): 2.232 -1.172 0.775 -0.050 0.223 -0.235 RESID 262 (D): -1.081 -0.131 0.017 -0.546 -0.435 -0.235 RESID 263 (R): -0.144 -0.068 0.649 -2.244 -0.818 0.179 RESID 264 (C): 0.164 -0.089 -0.236 0.183 -0.219 0.088 RESID 265 (R): -0.086 -0.058 -0.272 -0.001 0.192 -0.230 RESID 266 (L): -1.391 -0.116 0.007 -1.390 0.005 -0.318 RESID 267 (M): 2.646 -0.039 -2.070 -0.219 0.792 -0.310 RESID 268 (K): 1.314 0.022 -0.184 -1.038 -0.404 0.367 RESID 269 (D): 3.222 -0.306 1.986 0.760 -2.097 0.420 RESID 270 (T): -4.821 -0.030 ----- -0.076 1.718 -0.454 RESID 271 (C): -4.992 -0.047 -0.183 0.930 -0.488 0.212 RESID 272 (N): -4.007 0.002 0.054 -0.407 -0.449 -0.274 RESID 273 (T): -2.772 -0.320 -0.747 0.426 1.274 -0.273 DATA CS_STAT_INFO N RMS: 2.829 ppm Count: 52 Average Difference: 0.381 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 57 Average Difference: 0.136 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 51 Average Difference: -0.102 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 53 Average Difference: 0.149 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.190 ppm Count: 49 Average Difference: 0.007 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 52 Average Difference: 0.018 +/- 0.417 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 121.421 -0.480 RESID 221 (R): HA 4.161 4.161 4.484 -0.323 RESID 221 (R): C 176.038 176.038 175.891 0.147 RESID 221 (R): CA 56.257 56.257 55.418 0.839 RESID 221 (R): CB 30.310 30.310 31.014 -0.704 RESID 221 (R): H 8.226 8.226 8.327 -0.101 RESID 222 (N): N 118.424 118.424 118.667 -0.243 RESID 222 (N): HA 4.566 4.566 4.783 -0.217 RESID 222 (N): C 174.960 174.960 175.601 -0.641 RESID 222 (N): CA 53.207 53.207 53.173 0.034 RESID 222 (N): CB 38.833 38.833 37.815 1.018 RESID 222 (N): H 8.273 8.273 7.876 0.397 RESID 223 (H): N 119.384 119.384 118.342 1.042 RESID 223 (H): HA 4.603 4.603 4.448 0.155 RESID 223 (H): C 174.450 174.450 176.608 -2.158 RESID 223 (H): CA 55.691 55.691 57.948 -2.257 RESID 223 (H): CB 29.526 29.526 29.485 0.041 RESID 223 (H): H 8.325 8.325 8.156 0.169 RESID 224 (V): N 118.970 118.970 118.989 -0.019 RESID 224 (V): HA 4.203 4.203 3.930 0.273 RESID 224 (V): C 176.317 176.317 176.380 -0.063 RESID 224 (V): CA 61.706 61.706 63.462 -1.756 RESID 224 (V): CB 33.110 33.110 32.229 0.881 RESID 224 (V): H 8.049 8.049 7.826 0.223 RESID 225 (G): N 111.088 111.088 107.281 3.807 RESID 225 (G): C 174.612 174.612 173.649 0.963 RESID 225 (G): CA 44.748 44.748 44.908 -0.160 RESID 225 (G): H 8.389 8.389 8.186 0.203 RESID 226 (K): N 121.986 121.986 120.632 1.354 RESID 226 (K): HA 4.269 4.269 4.485 -0.216 RESID 226 (K): C 176.694 176.694 175.811 0.883 RESID 226 (K): CA 56.709 56.709 54.754 1.955 RESID 226 (K): CB 32.877 32.877 35.023 -2.146 RESID 226 (K): H 8.264 8.264 7.697 0.567 RESID 227 (Y): N 124.429 124.429 121.648 2.781 RESID 227 (Y): HA 4.644 4.644 4.330 0.314 RESID 227 (Y): C 177.169 177.169 176.022 1.147 RESID 227 (Y): CA 57.487 57.487 59.102 -1.615 RESID 227 (Y): CB 39.092 39.092 38.349 0.743 RESID 227 (Y): H 8.690 8.690 8.528 0.162 RESID 228 (T): N 116.314 116.314 117.700 -1.386 RESID 228 (T): HA 4.595 4.595 4.585 0.010 RESID 228 (T): CA 59.910 59.910 59.429 0.480 RESID 228 (T): CB 68.384 68.384 69.431 -1.048 RESID 228 (T): H 8.940 8.940 8.286 0.654 RESID 229 (P): HA 4.173 4.173 4.195 -0.022 RESID 229 (P): C 179.618 179.618 178.207 1.411 RESID 229 (P): CA 65.953 65.953 65.328 0.625 RESID 229 (P): CB 31.560 31.560 31.648 -0.088 RESID 230 (E): N 117.353 117.353 117.127 0.226 RESID 230 (E): HA 4.006 4.006 4.133 -0.127 RESID 230 (E): C 179.476 179.476 178.965 0.511 RESID 230 (E): CA 60.142 60.142 59.297 0.845 RESID 230 (E): CB 28.815 28.815 28.577 0.238 RESID 230 (E): H 8.716 8.716 8.909 -0.193 RESID 231 (E): N 121.999 121.999 119.759 2.240 RESID 231 (E): HA 3.881 3.881 4.152 -0.271 RESID 231 (E): C 178.668 178.668 178.994 -0.326 RESID 231 (E): CA 59.787 59.787 58.999 0.788 RESID 231 (E): CB 31.322 31.322 29.460 1.862 RESID 231 (E): H 7.915 7.915 7.646 0.269 RESID 232 (I): N 119.786 119.786 119.092 0.694 RESID 232 (I): HA 3.656 3.656 3.803 -0.147 RESID 232 (I): C 178.076 178.076 177.956 0.120 RESID 232 (I): CA 63.626 63.626 64.944 -1.317 RESID 232 (I): CB 36.254 36.254 37.681 -1.427 RESID 232 (I): H 8.244 8.244 7.532 0.712 RESID 233 (E): N 119.087 119.087 120.847 -1.760 RESID 233 (E): HA 3.971 3.971 3.946 0.025 RESID 233 (E): C 179.542 179.542 178.676 0.866 RESID 233 (E): CA 59.405 59.405 59.842 -0.437 RESID 233 (E): CB 29.069 29.069 29.628 -0.559 RESID 233 (E): H 7.809 7.809 7.776 0.033 RESID 234 (K): N 120.353 120.353 119.937 0.416 RESID 234 (K): HA 4.100 4.100 4.077 0.023 RESID 234 (K): C 178.477 178.477 179.206 -0.729 RESID 234 (K): CA 58.930 58.930 58.499 0.431 RESID 234 (K): CB 32.032 32.032 32.074 -0.042 RESID 234 (K): H 7.837 7.837 7.864 -0.027 RESID 235 (L): N 121.673 121.673 120.449 1.224 RESID 235 (L): HA 3.953 3.953 4.047 -0.094 RESID 235 (L): C 177.873 177.873 178.276 -0.403 RESID 235 (L): CA 58.508 58.508 58.852 -0.344 RESID 235 (L): CB 41.722 41.722 41.895 -0.173 RESID 235 (L): H 8.869 8.869 8.087 0.782 RESID 236 (K): N 117.579 117.579 117.583 -0.004 RESID 236 (K): HA 3.825 3.825 4.031 -0.206 RESID 236 (K): C 179.525 179.525 178.978 0.547 RESID 236 (K): CA 60.457 60.457 59.520 0.937 RESID 236 (K): CB 32.362 32.362 32.170 0.192 RESID 236 (K): H 7.983 7.983 7.918 0.065 RESID 237 (E): N 118.826 118.826 121.380 -2.554 RESID 237 (E): HA 4.001 4.001 4.095 -0.094 RESID 237 (E): C 179.829 179.829 178.832 0.997 RESID 237 (E): CA 59.141 59.141 59.539 -0.398 RESID 237 (E): CB 29.644 29.644 29.674 -0.030 RESID 237 (E): H 7.415 7.415 8.004 -0.589 RESID 238 (L): N 121.001 121.001 119.448 1.553 RESID 238 (L): HA 4.045 4.045 4.233 -0.188 RESID 238 (L): C 178.887 178.887 178.889 -0.002 RESID 238 (L): CA 57.609 57.609 57.593 0.016 RESID 238 (L): CB 43.211 43.211 41.721 1.490 RESID 238 (L): H 8.869 8.869 7.990 0.879 RESID 239 (R): N 120.265 120.265 119.650 0.615 RESID 239 (R): HA 4.039 4.039 3.807 0.232 RESID 239 (R): C 179.553 179.553 178.141 1.412 RESID 239 (R): CA 58.350 58.350 59.204 -0.854 RESID 239 (R): CB 29.602 29.602 29.761 -0.159 RESID 239 (R): H 8.601 8.601 7.693 0.908 RESID 240 (I): N 120.732 120.732 118.174 2.558 RESID 240 (I): HA 3.636 3.636 3.738 -0.102 RESID 240 (I): C 177.912 177.912 177.348 0.564 RESID 240 (I): CA 64.634 64.634 64.049 0.585 RESID 240 (I): CB 37.720 37.720 38.113 -0.393 RESID 240 (I): H 7.318 7.318 7.431 -0.113 RESID 241 (K): N 118.054 118.054 117.240 0.814 RESID 241 (K): HA 3.851 3.851 4.035 -0.184 RESID 241 (K): C 178.182 178.182 177.651 0.531 RESID 241 (K): CA 58.773 58.773 58.148 0.625 RESID 241 (K): CB 33.660 33.660 32.825 0.835 RESID 241 (K): H 7.278 7.278 7.637 -0.359 RESID 242 (H): N 112.806 112.806 114.684 -1.878 RESID 242 (H): HA 4.718 4.718 4.608 0.110 RESID 242 (H): C 176.603 176.603 175.797 0.806 RESID 242 (H): CA 55.771 55.771 56.987 -1.216 RESID 242 (H): CB 30.989 30.989 32.862 -1.873 RESID 242 (H): H 8.506 8.506 8.014 0.492 RESID 243 (G): N 112.851 112.851 108.198 4.653 RESID 243 (G): C 173.136 173.136 174.699 -1.563 RESID 243 (G): CA 47.430 47.430 45.495 1.935 RESID 243 (G): H 7.947 7.947 7.730 0.217 RESID 244 (N): N 122.725 122.725 122.793 -0.068 RESID 244 (N): HA 3.293 3.293 4.619 -1.326 RESID 244 (N): C 174.414 174.414 174.919 -0.505 RESID 244 (N): CA 50.881 50.881 53.358 -2.477 RESID 244 (N): CB 36.807 36.807 39.090 -2.283 RESID 244 (N): H 8.054 8.054 8.428 -0.374 RESID 245 (D): N 118.293 118.293 121.830 -3.537 RESID 245 (D): HA 4.502 4.502 4.699 -0.197 RESID 245 (D): C 175.971 175.971 175.982 -0.011 RESID 245 (D): CA 51.486 51.486 53.957 -2.471 RESID 245 (D): CB 38.080 38.080 38.326 -0.246 RESID 245 (D): H 7.120 7.120 8.129 -1.009 RESID 246 (W): N 124.302 124.302 122.064 2.238 RESID 246 (W): HA 4.301 4.301 4.159 0.142 RESID 246 (W): C 178.225 178.225 177.719 0.506 RESID 246 (W): CA 58.571 58.571 61.323 -2.752 RESID 246 (W): CB 30.089 30.089 29.002 1.087 RESID 246 (W): H 7.354 7.354 8.020 -0.666 RESID 247 (A): N 119.132 119.132 121.263 -2.131 RESID 247 (A): HA 4.087 4.087 4.057 0.030 RESID 247 (A): C 180.701 180.701 179.187 1.514 RESID 247 (A): CA 55.270 55.270 55.638 -0.368 RESID 247 (A): CB 18.033 18.033 17.846 0.187 RESID 247 (A): H 8.549 8.549 8.648 -0.099 RESID 248 (T): N 118.584 118.584 115.558 3.026 RESID 248 (T): HA 3.696 3.696 4.016 -0.320 RESID 248 (T): C 176.513 176.513 176.449 0.064 RESID 248 (T): CA 65.992 65.992 66.695 -0.703 RESID 248 (T): CB 67.443 67.443 68.407 -0.964 RESID 248 (T): H 7.273 7.273 7.344 -0.071 RESID 249 (I): N 122.044 122.044 122.414 -0.370 RESID 249 (I): HA 3.322 3.322 3.598 -0.276 RESID 249 (I): C 177.215 177.215 177.861 -0.646 RESID 249 (I): CA 66.362 66.362 65.505 0.857 RESID 249 (I): CB 38.484 38.484 37.660 0.824 RESID 249 (I): H 7.771 7.771 8.001 -0.230 RESID 250 (G): N 106.132 106.132 106.631 -0.499 RESID 250 (G): C 176.626 176.626 175.502 1.124 RESID 250 (G): CA 48.401 48.401 47.139 1.262 RESID 250 (G): H 8.973 8.973 8.261 0.712 RESID 251 (A): N 123.692 123.692 124.336 -0.644 RESID 251 (A): HA 4.111 4.111 4.037 0.074 RESID 251 (A): C 180.241 180.241 179.057 1.184 RESID 251 (A): CA 55.050 55.050 54.662 0.388 RESID 251 (A): CB 17.749 17.749 18.425 -0.676 RESID 251 (A): H 7.895 7.895 7.750 0.145 RESID 252 (A): N 119.434 119.434 120.592 -1.158 RESID 252 (A): HA 4.120 4.120 4.127 -0.007 RESID 252 (A): C 179.120 179.120 179.297 -0.177 RESID 252 (A): CA 54.361 54.361 54.328 0.033 RESID 252 (A): CB 19.017 19.017 18.785 0.232 RESID 252 (A): H 7.479 7.479 7.555 -0.076 RESID 253 (L): N 116.101 116.101 117.750 -1.649 RESID 253 (L): HA 4.348 4.348 4.293 0.055 RESID 253 (L): C 177.095 177.095 178.081 -0.986 RESID 253 (L): CA 54.491 54.491 55.437 -0.945 RESID 253 (L): CB 44.174 44.174 42.807 1.367 RESID 253 (L): H 7.572 7.572 7.771 -0.199 RESID 254 (G): N 109.956 109.956 105.898 4.058 RESID 254 (G): C 174.170 174.170 174.331 -0.161 RESID 254 (G): CA 46.657 46.657 45.136 1.521 RESID 254 (G): H 8.062 8.062 7.808 0.254 RESID 255 (R): N 118.180 118.180 119.092 -0.912 RESID 255 (R): HA 4.624 4.624 4.815 -0.191 RESID 255 (R): C 175.364 175.364 175.595 -0.231 RESID 255 (R): CA 53.082 53.082 53.048 0.034 RESID 255 (R): CB 36.367 36.367 32.388 3.979 RESID 255 (R): H 8.225 8.225 8.081 0.144 RESID 256 (S): N 116.617 116.617 116.516 0.101 RESID 256 (S): HA 4.227 4.227 4.494 -0.267 RESID 256 (S): C 174.661 174.661 175.463 -0.802 RESID 256 (S): CA 57.506 57.506 57.439 0.067 RESID 256 (S): CB 64.352 64.352 64.894 -0.542 RESID 256 (S): H 8.651 8.651 8.509 0.142 RESID 257 (A): N 124.414 124.414 126.692 -2.278 RESID 257 (A): HA 3.943 3.943 4.400 -0.457 RESID 257 (A): C 179.474 179.474 180.064 -0.590 RESID 257 (A): CA 55.005 55.005 54.973 0.032 RESID 257 (A): CB 18.257 18.257 18.488 -0.231 RESID 257 (A): H 8.824 8.824 8.824 -0.000 RESID 258 (S): N 110.584 110.584 113.644 -3.060 RESID 258 (S): HA 3.806 3.806 4.182 -0.376 RESID 258 (S): C 175.928 175.928 176.646 -0.718 RESID 258 (S): CA 61.159 61.159 60.889 0.270 RESID 258 (S): CB 62.312 62.312 62.241 0.071 RESID 258 (S): H 8.195 8.195 8.486 -0.291 RESID 259 (S): N 116.998 116.998 117.149 -0.151 RESID 259 (S): HA 4.138 4.138 4.293 -0.155 RESID 259 (S): C 177.886 177.886 176.984 0.902 RESID 259 (S): CA 60.594 60.594 61.701 -1.107 RESID 259 (S): CB 63.387 63.387 62.776 0.611 RESID 259 (S): H 7.720 7.720 8.214 -0.494 RESID 260 (V): N 117.259 117.259 118.049 -0.790 RESID 260 (V): HA 3.832 3.832 3.920 -0.088 RESID 260 (V): C 177.318 177.318 177.191 0.127 RESID 260 (V): CA 65.446 65.446 65.367 0.079 RESID 260 (V): CB 31.553 31.553 31.398 0.154 RESID 260 (V): H 7.777 7.777 7.660 0.117 RESID 261 (K): N 122.802 122.802 121.233 1.569 RESID 261 (K): HA 2.098 2.098 3.062 -0.964 RESID 261 (K): C 178.900 178.900 178.155 0.745 RESID 261 (K): CA 59.512 59.512 59.714 -0.202 RESID 261 (K): CB 31.981 31.981 31.732 0.249 RESID 261 (K): H 7.665 7.665 7.847 -0.182 RESID 262 (D): N 118.174 118.174 118.891 -0.717 RESID 262 (D): HA 4.117 4.117 4.310 -0.193 RESID 262 (D): C 178.460 178.460 178.787 -0.327 RESID 262 (D): CA 56.963 56.963 57.536 -0.573 RESID 262 (D): CB 40.445 40.445 40.436 0.009 RESID 262 (D): H 7.713 7.713 8.029 -0.316 RESID 263 (R): N 119.771 119.771 121.055 -1.284 RESID 263 (R): HA 3.955 3.955 3.990 -0.035 RESID 263 (R): C 179.188 179.188 178.109 1.079 RESID 263 (R): CA 56.855 56.855 58.566 -1.711 RESID 263 (R): CB 29.013 29.013 29.649 -0.636 RESID 263 (R): H 8.010 8.010 7.744 0.266 RESID 264 (C): N 116.472 116.472 116.547 -0.075 RESID 264 (C): HA 4.178 4.178 4.379 -0.201 RESID 264 (C): C 176.746 176.746 176.975 -0.229 RESID 264 (C): CA 63.130 63.130 61.161 1.969 RESID 264 (C): CB 27.294 27.294 27.414 -0.120 RESID 264 (C): H 7.987 7.987 7.884 0.103 RESID 265 (R): N 121.561 121.561 121.146 0.415 RESID 265 (R): HA 4.008 4.008 4.159 -0.151 RESID 265 (R): C 177.611 177.611 177.652 -0.041 RESID 265 (R): CA 58.705 58.705 58.357 0.348 RESID 265 (R): CB 29.649 29.649 29.820 -0.171 RESID 265 (R): H 7.613 7.613 7.782 -0.169 RESID 266 (L): N 118.172 118.172 119.421 -1.249 RESID 266 (L): HA 4.151 4.151 4.161 -0.010 RESID 266 (L): C 177.987 177.987 177.190 0.797 RESID 266 (L): CA 55.784 55.784 55.783 0.001 RESID 266 (L): CB 42.058 42.058 42.572 -0.514 RESID 266 (L): H 7.448 7.448 7.770 -0.322 RESID 267 (M): N 118.663 118.663 116.493 2.170 RESID 267 (M): HA 4.260 4.260 4.197 0.063 RESID 267 (M): C 176.117 176.117 174.699 1.418 RESID 267 (M): CA 56.508 56.508 56.018 0.490 RESID 267 (M): CB 33.128 33.128 31.477 1.651 RESID 267 (M): H 7.533 7.533 7.557 -0.024 RESID 268 (K): N 121.144 121.144 120.265 0.879 RESID 268 (K): HA 4.193 4.193 4.498 -0.305 RESID 268 (K): C 176.567 176.567 175.418 1.149 RESID 268 (K): CA 56.833 56.833 55.161 1.671 RESID 268 (K): CB 32.668 32.668 32.541 0.127 RESID 268 (K): H 7.916 7.916 7.934 -0.017 RESID 269 (D): N 120.926 120.926 123.799 -2.873 RESID 269 (D): HA 4.581 4.581 4.614 -0.033 RESID 269 (D): C 176.667 176.667 176.127 0.540 RESID 269 (D): CA 54.651 54.651 53.785 0.866 RESID 269 (D): CB 41.107 41.107 41.501 -0.394 RESID 269 (D): H 8.283 8.283 8.424 -0.141 RESID 270 (T): N 113.294 113.294 114.119 -0.825 RESID 270 (T): HA 4.288 4.288 4.491 -0.203 RESID 270 (T): CA 62.027 62.027 61.011 1.016 RESID 270 (T): CB 69.710 69.710 70.909 -1.199 RESID 270 (T): H 7.980 7.980 8.349 -0.369 RESID 271 (C): N 120.933 120.933 121.998 -1.065 RESID 271 (C): HA 4.434 4.434 4.269 0.165 RESID 271 (C): C 174.322 174.322 174.739 -0.417 RESID 271 (C): CA 58.750 58.750 59.342 -0.592 RESID 271 (C): CB 27.795 27.795 28.035 -0.240 RESID 271 (C): H 8.265 8.265 8.421 -0.156 RESID 272 (N): N 121.377 121.377 118.200 3.177 RESID 272 (N): HA 4.760 4.760 4.867 -0.107 RESID 272 (N): C 175.301 175.301 174.519 0.782 RESID 272 (N): CA 53.361 53.361 53.309 0.052 RESID 272 (N): CB 38.863 38.863 39.426 -0.563 RESID 272 (N): H 8.464 8.464 7.990 0.474 RESID 273 (T): N 113.682 113.682 118.489 -4.807 RESID 273 (T): HA 4.292 4.292 4.511 -0.218 RESID 273 (T): C 174.231 174.231 175.002 -0.771 RESID 273 (T): CA 61.759 61.759 61.757 0.002 RESID 273 (T): CB 69.779 69.779 69.268 0.511 RESID 273 (T): H 8.067 8.067 8.414 -0.347 N HA C CA CB H RESID 222 (N): -0.243 -0.217 -0.641 0.034 1.018 0.397 RESID 223 (H): 1.042 0.155 -2.158 -2.257 0.041 0.169 RESID 224 (V): -0.019 0.273 -0.063 -1.756 0.881 0.223 RESID 225 (G): 3.807 ----- 0.963 -0.160 ----- 0.203 RESID 226 (K): 1.354 -0.216 0.883 1.955 -2.146 0.567 RESID 227 (Y): 2.781 0.314 1.147 -1.615 0.743 0.162 RESID 228 (T): -1.386 0.010 ----- 0.480 -1.048 0.654 RESID 229 (P): ----- -0.022 1.411 0.625 -0.088 ----- RESID 230 (E): 0.226 -0.127 0.511 0.845 0.238 -0.193 RESID 231 (E): 2.240 -0.271 -0.326 0.788 1.862 0.269 RESID 232 (I): 0.694 -0.147 0.120 -1.317 -1.427 0.712 RESID 233 (E): -1.760 0.025 0.866 -0.437 -0.559 0.033 RESID 234 (K): 0.416 0.023 -0.729 0.431 -0.042 -0.027 RESID 235 (L): 1.224 -0.094 -0.403 -0.344 -0.173 0.782 RESID 236 (K): -0.004 -0.206 0.547 0.937 0.192 0.065 RESID 237 (E): -2.554 -0.094 0.997 -0.398 -0.030 -0.589 RESID 238 (L): 1.553 -0.188 -0.002 0.016 1.490 0.879 RESID 239 (R): 0.615 0.232 1.412 -0.854 -0.159 0.908 RESID 240 (I): 2.558 -0.102 0.564 0.585 -0.393 -0.113 RESID 241 (K): 0.814 -0.184 0.531 0.625 0.835 -0.359 RESID 242 (H): -1.878 0.110 0.806 -1.216 -1.873 0.492 RESID 243 (G): 4.653 ----- -1.563 1.935 ----- 0.217 RESID 244 (N): -0.068 -1.326 -0.505 -2.477 -2.283 -0.374 RESID 245 (D): -3.537 -0.197 -0.011 -2.471 -0.246 -1.009 RESID 246 (W): 2.238 0.142 0.506 -2.752 1.087 -0.666 RESID 247 (A): -2.131 0.030 1.514 -0.368 0.187 -0.099 RESID 248 (T): 3.026 -0.320 0.064 -0.703 -0.964 -0.071 RESID 249 (I): -0.370 -0.276 -0.646 0.857 0.824 -0.230 RESID 250 (G): -0.499 ----- 1.124 1.262 ----- 0.712 RESID 251 (A): -0.644 0.074 1.184 0.388 -0.676 0.145 RESID 252 (A): -1.158 -0.007 -0.177 0.033 0.232 -0.076 RESID 253 (L): -1.649 0.055 -0.986 -0.945 1.367 -0.199 RESID 254 (G): 4.058 ----- -0.161 1.521 ----- 0.254 RESID 255 (R): -0.912 -0.191 -0.231 0.034 3.979 0.144 RESID 256 (S): 0.101 -0.267 -0.802 0.067 -0.542 0.142 RESID 257 (A): -2.278 -0.457 -0.590 0.032 -0.231 -0.000 RESID 258 (S): -3.060 -0.376 -0.718 0.270 0.071 -0.291 RESID 259 (S): -0.151 -0.155 0.902 -1.107 0.611 -0.494 RESID 260 (V): -0.790 -0.088 0.127 0.079 0.154 0.117 RESID 261 (K): 1.569 -0.964 0.745 -0.202 0.249 -0.182 RESID 262 (D): -0.717 -0.193 -0.327 -0.573 0.009 -0.316 RESID 263 (R): -1.284 -0.035 1.079 -1.711 -0.636 0.266 RESID 264 (C): -0.075 -0.201 -0.229 1.969 -0.120 0.103 RESID 265 (R): 0.415 -0.151 -0.041 0.348 -0.171 -0.169 RESID 266 (L): -1.249 -0.010 0.797 0.001 -0.514 -0.322 RESID 267 (M): 2.170 0.063 1.418 0.490 1.651 -0.024 RESID 268 (K): 0.879 -0.305 1.149 1.671 0.127 -0.017 RESID 269 (D): -2.873 -0.033 0.540 0.866 -0.394 -0.141 RESID 270 (T): -0.825 -0.203 ----- 1.016 -1.199 -0.369 RESID 271 (C): -1.065 0.165 -0.417 -0.592 -0.240 -0.156 RESID 272 (N): 3.177 -0.107 0.782 0.052 -0.563 0.474 RESID 273 (T): -4.807 -0.218 -0.771 0.002 0.511 -0.347 DATA CS_STAT_INFO N RMS: 1.976 ppm Count: 52 Average Difference: -0.060 +/- 1.995 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 57 Average Difference: 0.098 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 51 Average Difference: -0.203 +/- 0.820 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 53 Average Difference: 0.060 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 49 Average Difference: -0.019 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 52 Average Difference: -0.041 +/- 0.400 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 123.202 -2.261 RESID 221 (R): HA 4.161 4.161 4.438 -0.277 RESID 221 (R): C 176.038 176.038 175.975 0.063 RESID 221 (R): CA 56.257 56.257 55.605 0.652 RESID 221 (R): CB 30.310 30.310 28.908 1.402 RESID 221 (R): H 8.226 8.226 8.265 -0.039 RESID 222 (N): N 118.424 118.424 124.538 -6.114 RESID 222 (N): HA 4.566 4.566 4.844 -0.278 RESID 222 (N): C 174.960 174.960 174.568 0.392 RESID 222 (N): CA 53.207 53.207 53.381 -0.174 RESID 222 (N): CB 38.833 38.833 38.252 0.581 RESID 222 (N): H 8.273 8.273 8.877 -0.604 RESID 223 (H): N 119.384 119.384 121.172 -1.788 RESID 223 (H): HA 4.603 4.603 4.690 -0.087 RESID 223 (H): C 174.450 174.450 176.903 -2.453 RESID 223 (H): CA 55.691 55.691 57.173 -1.482 RESID 223 (H): CB 29.526 29.526 32.018 -2.492 RESID 223 (H): H 8.325 8.325 8.261 0.064 RESID 224 (V): N 118.970 118.970 119.213 -0.243 RESID 224 (V): HA 4.203 4.203 4.008 0.195 RESID 224 (V): C 176.317 176.317 176.828 -0.511 RESID 224 (V): CA 61.706 61.706 65.132 -3.426 RESID 224 (V): CB 33.110 33.110 31.933 1.177 RESID 224 (V): H 8.049 8.049 8.328 -0.279 RESID 225 (G): N 111.088 111.088 107.714 3.374 RESID 225 (G): C 174.612 174.612 174.098 0.514 RESID 225 (G): CA 44.748 44.748 44.115 0.633 RESID 225 (G): H 8.389 8.389 8.252 0.137 RESID 226 (K): N 121.986 121.986 124.307 -2.321 RESID 226 (K): HA 4.269 4.269 4.143 0.126 RESID 226 (K): C 176.694 176.694 176.512 0.182 RESID 226 (K): CA 56.709 56.709 56.700 0.009 RESID 226 (K): CB 32.877 32.877 32.490 0.387 RESID 226 (K): H 8.264 8.264 8.405 -0.141 RESID 227 (Y): N 124.429 124.429 118.437 5.992 RESID 227 (Y): HA 4.644 4.644 4.444 0.200 RESID 227 (Y): C 177.169 177.169 176.324 0.845 RESID 227 (Y): CA 57.487 57.487 56.943 0.544 RESID 227 (Y): CB 39.092 39.092 38.218 0.874 RESID 227 (Y): H 8.690 8.690 8.122 0.568 RESID 228 (T): N 116.314 116.314 113.816 2.498 RESID 228 (T): HA 4.595 4.595 4.477 0.118 RESID 228 (T): CA 59.910 59.910 59.679 0.231 RESID 228 (T): CB 68.384 68.384 69.267 -0.883 RESID 228 (T): H 8.940 8.940 8.174 0.766 RESID 229 (P): HA 4.173 4.173 4.226 -0.053 RESID 229 (P): C 179.618 179.618 179.086 0.532 RESID 229 (P): CA 65.953 65.953 65.567 0.386 RESID 229 (P): CB 31.560 31.560 31.939 -0.379 RESID 230 (E): N 117.353 117.353 119.094 -1.741 RESID 230 (E): HA 4.006 4.006 4.022 -0.016 RESID 230 (E): C 179.476 179.476 178.508 0.968 RESID 230 (E): CA 60.142 60.142 59.644 0.498 RESID 230 (E): CB 28.815 28.815 29.425 -0.610 RESID 230 (E): H 8.716 8.716 8.741 -0.025 RESID 231 (E): N 121.999 121.999 118.486 3.513 RESID 231 (E): HA 3.881 3.881 4.084 -0.203 RESID 231 (E): C 178.668 178.668 179.441 -0.773 RESID 231 (E): CA 59.787 59.787 59.252 0.535 RESID 231 (E): CB 31.322 31.322 29.283 2.039 RESID 231 (E): H 7.915 7.915 7.624 0.291 RESID 232 (I): N 119.786 119.786 119.687 0.099 RESID 232 (I): HA 3.656 3.656 3.899 -0.243 RESID 232 (I): C 178.076 178.076 177.919 0.157 RESID 232 (I): CA 63.626 63.626 64.749 -1.123 RESID 232 (I): CB 36.254 36.254 38.102 -1.848 RESID 232 (I): H 8.244 8.244 7.499 0.745 RESID 233 (E): N 119.087 119.087 120.176 -1.089 RESID 233 (E): HA 3.971 3.971 3.973 -0.002 RESID 233 (E): C 179.542 179.542 178.970 0.572 RESID 233 (E): CA 59.405 59.405 59.650 -0.245 RESID 233 (E): CB 29.069 29.069 29.649 -0.580 RESID 233 (E): H 7.809 7.809 7.934 -0.125 RESID 234 (K): N 120.353 120.353 120.187 0.166 RESID 234 (K): HA 4.100 4.100 4.177 -0.077 RESID 234 (K): C 178.477 178.477 178.998 -0.521 RESID 234 (K): CA 58.930 58.930 58.544 0.386 RESID 234 (K): CB 32.032 32.032 32.145 -0.113 RESID 234 (K): H 7.837 7.837 8.112 -0.275 RESID 235 (L): N 121.673 121.673 118.632 3.041 RESID 235 (L): HA 3.953 3.953 4.182 -0.229 RESID 235 (L): C 177.873 177.873 179.021 -1.148 RESID 235 (L): CA 58.508 58.508 58.493 0.015 RESID 235 (L): CB 41.722 41.722 41.536 0.186 RESID 235 (L): H 8.869 8.869 7.951 0.918 RESID 236 (K): N 117.579 117.579 119.050 -1.471 RESID 236 (K): HA 3.825 3.825 4.131 -0.306 RESID 236 (K): C 179.525 179.525 178.900 0.625 RESID 236 (K): CA 60.457 60.457 59.984 0.473 RESID 236 (K): CB 32.362 32.362 32.183 0.179 RESID 236 (K): H 7.983 7.983 8.038 -0.055 RESID 237 (E): N 118.826 118.826 120.821 -1.995 RESID 237 (E): HA 4.001 4.001 4.116 -0.115 RESID 237 (E): C 179.829 179.829 178.922 0.907 RESID 237 (E): CA 59.141 59.141 59.232 -0.091 RESID 237 (E): CB 29.644 29.644 29.584 0.060 RESID 237 (E): H 7.415 7.415 7.778 -0.363 RESID 238 (L): N 121.001 121.001 119.131 1.870 RESID 238 (L): HA 4.045 4.045 4.148 -0.103 RESID 238 (L): C 178.887 178.887 179.206 -0.319 RESID 238 (L): CA 57.609 57.609 57.648 -0.039 RESID 238 (L): CB 43.211 43.211 41.633 1.578 RESID 238 (L): H 8.869 8.869 8.425 0.444 RESID 239 (R): N 120.265 120.265 119.913 0.352 RESID 239 (R): HA 4.039 4.039 3.919 0.120 RESID 239 (R): C 179.553 179.553 178.481 1.072 RESID 239 (R): CA 58.350 58.350 59.159 -0.809 RESID 239 (R): CB 29.602 29.602 30.064 -0.462 RESID 239 (R): H 8.601 8.601 7.809 0.792 RESID 240 (I): N 120.732 120.732 118.667 2.065 RESID 240 (I): HA 3.636 3.636 3.799 -0.163 RESID 240 (I): C 177.912 177.912 177.988 -0.076 RESID 240 (I): CA 64.634 64.634 63.915 0.719 RESID 240 (I): CB 37.720 37.720 36.925 0.795 RESID 240 (I): H 7.318 7.318 7.717 -0.399 RESID 241 (K): N 118.054 118.054 119.903 -1.849 RESID 241 (K): HA 3.851 3.851 4.152 -0.301 RESID 241 (K): C 178.182 178.182 178.806 -0.624 RESID 241 (K): CA 58.773 58.773 57.855 0.918 RESID 241 (K): CB 33.660 33.660 33.060 0.600 RESID 241 (K): H 7.278 7.278 7.686 -0.408 RESID 242 (H): N 112.806 112.806 116.833 -4.027 RESID 242 (H): HA 4.718 4.718 4.360 0.358 RESID 242 (H): C 176.603 176.603 176.412 0.191 RESID 242 (H): CA 55.771 55.771 58.423 -2.652 RESID 242 (H): CB 30.989 30.989 30.856 0.133 RESID 242 (H): H 8.506 8.506 8.373 0.133 RESID 243 (G): N 112.851 112.851 107.258 5.593 RESID 243 (G): C 173.136 173.136 174.391 -1.255 RESID 243 (G): CA 47.430 47.430 44.900 2.530 RESID 243 (G): H 7.947 7.947 8.126 -0.179 RESID 244 (N): N 122.725 122.725 121.899 0.826 RESID 244 (N): HA 3.293 3.293 4.126 -0.833 RESID 244 (N): C 174.414 174.414 174.608 -0.194 RESID 244 (N): CA 50.881 50.881 52.960 -2.079 RESID 244 (N): CB 36.807 36.807 38.378 -1.571 RESID 244 (N): H 8.054 8.054 8.484 -0.430 RESID 245 (D): N 118.293 118.293 120.894 -2.601 RESID 245 (D): HA 4.502 4.502 4.443 0.059 RESID 245 (D): C 175.971 175.971 176.377 -0.406 RESID 245 (D): CA 51.486 51.486 53.221 -1.736 RESID 245 (D): CB 38.080 38.080 39.286 -1.206 RESID 245 (D): H 7.120 7.120 7.810 -0.690 RESID 246 (W): N 124.302 124.302 124.859 -0.557 RESID 246 (W): HA 4.301 4.301 4.296 0.005 RESID 246 (W): C 178.225 178.225 177.647 0.578 RESID 246 (W): CA 58.571 58.571 59.093 -0.522 RESID 246 (W): CB 30.089 30.089 29.131 0.958 RESID 246 (W): H 7.354 7.354 7.793 -0.439 RESID 247 (A): N 119.132 119.132 122.420 -3.288 RESID 247 (A): HA 4.087 4.087 4.075 0.012 RESID 247 (A): C 180.701 180.701 179.411 1.290 RESID 247 (A): CA 55.270 55.270 55.304 -0.034 RESID 247 (A): CB 18.033 18.033 18.034 -0.000 RESID 247 (A): H 8.549 8.549 8.364 0.185 RESID 248 (T): N 118.584 118.584 114.354 4.230 RESID 248 (T): HA 3.696 3.696 4.148 -0.452 RESID 248 (T): C 176.513 176.513 176.487 0.026 RESID 248 (T): CA 65.992 65.992 65.549 0.443 RESID 248 (T): CB 67.443 67.443 68.566 -1.123 RESID 248 (T): H 7.273 7.273 7.671 -0.398 RESID 249 (I): N 122.044 122.044 122.659 -0.615 RESID 249 (I): HA 3.322 3.322 3.547 -0.225 RESID 249 (I): C 177.215 177.215 177.869 -0.654 RESID 249 (I): CA 66.362 66.362 65.369 0.993 RESID 249 (I): CB 38.484 38.484 37.592 0.892 RESID 249 (I): H 7.771 7.771 7.232 0.539 RESID 250 (G): N 106.132 106.132 106.579 -0.447 RESID 250 (G): C 176.626 176.626 175.527 1.099 RESID 250 (G): CA 48.401 48.401 47.086 1.315 RESID 250 (G): H 8.973 8.973 8.279 0.694 RESID 251 (A): N 123.692 123.692 124.093 -0.401 RESID 251 (A): HA 4.111 4.111 4.014 0.097 RESID 251 (A): C 180.241 180.241 179.364 0.877 RESID 251 (A): CA 55.050 55.050 54.674 0.376 RESID 251 (A): CB 17.749 17.749 18.446 -0.697 RESID 251 (A): H 7.895 7.895 7.745 0.150 RESID 252 (A): N 119.434 119.434 120.933 -1.499 RESID 252 (A): HA 4.120 4.120 4.118 0.002 RESID 252 (A): C 179.120 179.120 179.289 -0.169 RESID 252 (A): CA 54.361 54.361 54.348 0.013 RESID 252 (A): CB 19.017 19.017 18.680 0.337 RESID 252 (A): H 7.479 7.479 7.691 -0.212 RESID 253 (L): N 116.101 116.101 116.264 -0.163 RESID 253 (L): HA 4.348 4.348 4.169 0.179 RESID 253 (L): C 177.095 177.095 177.713 -0.618 RESID 253 (L): CA 54.491 54.491 55.545 -1.054 RESID 253 (L): CB 44.174 44.174 42.671 1.503 RESID 253 (L): H 7.572 7.572 7.632 -0.060 RESID 254 (G): N 109.956 109.956 104.391 5.565 RESID 254 (G): C 174.170 174.170 174.878 -0.708 RESID 254 (G): CA 46.657 46.657 45.044 1.613 RESID 254 (G): H 8.062 8.062 7.940 0.122 RESID 255 (R): N 118.180 118.180 120.195 -2.015 RESID 255 (R): HA 4.624 4.624 4.502 0.122 RESID 255 (R): C 175.364 175.364 175.920 -0.556 RESID 255 (R): CA 53.082 53.082 53.763 -0.681 RESID 255 (R): CB 36.367 36.367 31.276 5.091 RESID 255 (R): H 8.225 8.225 7.892 0.333 RESID 256 (S): N 116.617 116.617 116.237 0.380 RESID 256 (S): HA 4.227 4.227 4.627 -0.400 RESID 256 (S): C 174.661 174.661 175.208 -0.547 RESID 256 (S): CA 57.506 57.506 57.421 0.085 RESID 256 (S): CB 64.352 64.352 64.138 0.214 RESID 256 (S): H 8.651 8.651 8.807 -0.156 RESID 257 (A): N 124.414 124.414 129.690 -5.276 RESID 257 (A): HA 3.943 3.943 4.285 -0.342 RESID 257 (A): C 179.474 179.474 179.365 0.109 RESID 257 (A): CA 55.005 55.005 55.099 -0.094 RESID 257 (A): CB 18.257 18.257 18.623 -0.366 RESID 257 (A): H 8.824 8.824 8.874 -0.050 RESID 258 (S): N 110.584 110.584 113.073 -2.489 RESID 258 (S): HA 3.806 3.806 4.192 -0.386 RESID 258 (S): C 175.928 175.928 176.457 -0.529 RESID 258 (S): CA 61.159 61.159 60.937 0.222 RESID 258 (S): CB 62.312 62.312 62.602 -0.290 RESID 258 (S): H 8.195 8.195 8.481 -0.286 RESID 259 (S): N 116.998 116.998 118.440 -1.442 RESID 259 (S): HA 4.138 4.138 4.275 -0.137 RESID 259 (S): C 177.886 177.886 176.776 1.110 RESID 259 (S): CA 60.594 60.594 61.290 -0.696 RESID 259 (S): CB 63.387 63.387 62.668 0.719 RESID 259 (S): H 7.720 7.720 8.162 -0.442 RESID 260 (V): N 117.259 117.259 118.863 -1.604 RESID 260 (V): HA 3.832 3.832 3.828 0.004 RESID 260 (V): C 177.318 177.318 176.898 0.420 RESID 260 (V): CA 65.446 65.446 65.769 -0.323 RESID 260 (V): CB 31.553 31.553 31.298 0.255 RESID 260 (V): H 7.777 7.777 7.916 -0.139 RESID 261 (K): N 122.802 122.802 120.481 2.321 RESID 261 (K): HA 2.098 2.098 1.983 0.115 RESID 261 (K): C 178.900 178.900 177.675 1.225 RESID 261 (K): CA 59.512 59.512 59.526 -0.014 RESID 261 (K): CB 31.981 31.981 31.433 0.548 RESID 261 (K): H 7.665 7.665 7.394 0.271 RESID 262 (D): N 118.174 118.174 118.752 -0.578 RESID 262 (D): HA 4.117 4.117 4.205 -0.088 RESID 262 (D): C 178.460 178.460 178.511 -0.051 RESID 262 (D): CA 56.963 56.963 57.335 -0.372 RESID 262 (D): CB 40.445 40.445 40.804 -0.359 RESID 262 (D): H 7.713 7.713 7.873 -0.160 RESID 263 (R): N 119.771 119.771 119.743 0.028 RESID 263 (R): HA 3.955 3.955 4.067 -0.112 RESID 263 (R): C 179.188 179.188 178.587 0.601 RESID 263 (R): CA 56.855 56.855 58.494 -1.639 RESID 263 (R): CB 29.013 29.013 29.844 -0.831 RESID 263 (R): H 8.010 8.010 7.899 0.111 RESID 264 (C): N 116.472 116.472 116.356 0.116 RESID 264 (C): HA 4.178 4.178 4.417 -0.239 RESID 264 (C): C 176.746 176.746 176.489 0.257 RESID 264 (C): CA 63.130 63.130 60.269 2.861 RESID 264 (C): CB 27.294 27.294 26.906 0.388 RESID 264 (C): H 7.987 7.987 7.721 0.266 RESID 265 (R): N 121.561 121.561 120.247 1.314 RESID 265 (R): HA 4.008 4.008 4.141 -0.133 RESID 265 (R): C 177.611 177.611 177.993 -0.382 RESID 265 (R): CA 58.705 58.705 58.415 0.290 RESID 265 (R): CB 29.649 29.649 30.369 -0.720 RESID 265 (R): H 7.613 7.613 7.697 -0.084 RESID 266 (L): N 118.172 118.172 119.668 -1.496 RESID 266 (L): HA 4.151 4.151 4.160 -0.009 RESID 266 (L): C 177.987 177.987 178.085 -0.098 RESID 266 (L): CA 55.784 55.784 56.515 -0.731 RESID 266 (L): CB 42.058 42.058 42.237 -0.179 RESID 266 (L): H 7.448 7.448 7.977 -0.529 RESID 267 (M): N 118.663 118.663 115.343 3.320 RESID 267 (M): HA 4.260 4.260 4.032 0.228 RESID 267 (M): C 176.117 176.117 176.384 -0.267 RESID 267 (M): CA 56.508 56.508 56.589 -0.081 RESID 267 (M): CB 33.128 33.128 31.398 1.730 RESID 267 (M): H 7.533 7.533 7.821 -0.288 RESID 268 (K): N 121.144 121.144 118.885 2.259 RESID 268 (K): HA 4.193 4.193 4.259 -0.066 RESID 268 (K): C 176.567 176.567 177.026 -0.459 RESID 268 (K): CA 56.833 56.833 56.793 0.040 RESID 268 (K): CB 32.668 32.668 32.476 0.192 RESID 268 (K): H 7.916 7.916 8.188 -0.272 RESID 269 (D): N 120.926 120.926 118.158 2.768 RESID 269 (D): HA 4.581 4.581 4.357 0.224 RESID 269 (D): C 176.667 176.667 175.350 1.317 RESID 269 (D): CA 54.651 54.651 55.152 -0.501 RESID 269 (D): CB 41.107 41.107 39.350 1.757 RESID 269 (D): H 8.283 8.283 8.552 -0.269 RESID 270 (T): N 113.294 113.294 112.970 0.324 RESID 270 (T): HA 4.288 4.288 4.666 -0.378 RESID 270 (T): CA 62.027 62.027 60.915 1.112 RESID 270 (T): CB 69.710 69.710 71.832 -2.122 RESID 270 (T): H 7.980 7.980 8.112 -0.132 RESID 271 (C): N 120.933 120.933 122.396 -1.463 RESID 271 (C): HA 4.434 4.434 4.471 -0.037 RESID 271 (C): C 174.322 174.322 174.253 0.069 RESID 271 (C): CA 58.750 58.750 58.141 0.609 RESID 271 (C): CB 27.795 27.795 26.006 1.790 RESID 271 (C): H 8.265 8.265 8.585 -0.320 RESID 272 (N): N 121.377 121.377 122.916 -1.539 RESID 272 (N): HA 4.760 4.760 4.747 0.013 RESID 272 (N): C 175.301 175.301 175.560 -0.259 RESID 272 (N): CA 53.361 53.361 54.212 -0.851 RESID 272 (N): CB 38.863 38.863 39.279 -0.416 RESID 272 (N): H 8.464 8.464 8.136 0.328 RESID 273 (T): N 113.682 113.682 114.157 -0.475 RESID 273 (T): HA 4.292 4.292 4.505 -0.213 RESID 273 (T): C 174.231 174.231 174.469 -0.238 RESID 273 (T): CA 61.759 61.759 61.812 -0.053 RESID 273 (T): CB 69.779 69.779 69.639 0.139 RESID 273 (T): H 8.067 8.067 8.298 -0.231 N HA C CA CB H RESID 222 (N): -6.114 -0.278 0.392 -0.174 0.581 -0.604 RESID 223 (H): -1.788 -0.087 -2.453 -1.482 -2.492 0.064 RESID 224 (V): -0.243 0.195 -0.511 -3.426 1.177 -0.279 RESID 225 (G): 3.374 ----- 0.514 0.633 ----- 0.137 RESID 226 (K): -2.321 0.126 0.182 0.009 0.387 -0.141 RESID 227 (Y): 5.992 0.200 0.845 0.544 0.874 0.568 RESID 228 (T): 2.498 0.118 ----- 0.231 -0.883 0.766 RESID 229 (P): ----- -0.053 0.532 0.386 -0.379 ----- RESID 230 (E): -1.741 -0.016 0.968 0.498 -0.610 -0.025 RESID 231 (E): 3.513 -0.203 -0.773 0.535 2.039 0.291 RESID 232 (I): 0.099 -0.243 0.157 -1.123 -1.848 0.745 RESID 233 (E): -1.089 -0.002 0.572 -0.245 -0.580 -0.125 RESID 234 (K): 0.166 -0.077 -0.521 0.386 -0.113 -0.275 RESID 235 (L): 3.041 -0.229 -1.148 0.015 0.186 0.918 RESID 236 (K): -1.471 -0.306 0.625 0.473 0.179 -0.055 RESID 237 (E): -1.995 -0.115 0.907 -0.091 0.060 -0.363 RESID 238 (L): 1.870 -0.103 -0.319 -0.039 1.578 0.444 RESID 239 (R): 0.352 0.120 1.072 -0.809 -0.462 0.792 RESID 240 (I): 2.065 -0.163 -0.076 0.719 0.795 -0.399 RESID 241 (K): -1.849 -0.301 -0.624 0.918 0.600 -0.408 RESID 242 (H): -4.027 0.358 0.191 -2.652 0.133 0.133 RESID 243 (G): 5.593 ----- -1.255 2.530 ----- -0.179 RESID 244 (N): 0.826 -0.833 -0.194 -2.079 -1.571 -0.430 RESID 245 (D): -2.601 0.059 -0.406 -1.736 -1.206 -0.690 RESID 246 (W): -0.557 0.005 0.578 -0.522 0.958 -0.439 RESID 247 (A): -3.288 0.012 1.290 -0.034 -0.000 0.185 RESID 248 (T): 4.230 -0.452 0.026 0.443 -1.123 -0.398 RESID 249 (I): -0.615 -0.225 -0.654 0.993 0.892 0.539 RESID 250 (G): -0.447 ----- 1.099 1.315 ----- 0.694 RESID 251 (A): -0.401 0.097 0.877 0.376 -0.697 0.150 RESID 252 (A): -1.499 0.002 -0.169 0.013 0.337 -0.212 RESID 253 (L): -0.163 0.179 -0.618 -1.054 1.503 -0.060 RESID 254 (G): 5.565 ----- -0.708 1.613 ----- 0.122 RESID 255 (R): -2.015 0.122 -0.556 -0.681 5.091 0.333 RESID 256 (S): 0.380 -0.400 -0.547 0.085 0.214 -0.156 RESID 257 (A): -5.276 -0.342 0.109 -0.094 -0.366 -0.050 RESID 258 (S): -2.489 -0.386 -0.529 0.222 -0.290 -0.286 RESID 259 (S): -1.442 -0.137 1.110 -0.696 0.719 -0.442 RESID 260 (V): -1.604 0.004 0.420 -0.323 0.255 -0.139 RESID 261 (K): 2.321 0.115 1.225 -0.014 0.548 0.271 RESID 262 (D): -0.578 -0.088 -0.051 -0.372 -0.359 -0.160 RESID 263 (R): 0.028 -0.112 0.601 -1.639 -0.831 0.111 RESID 264 (C): 0.116 -0.239 0.257 2.861 0.388 0.266 RESID 265 (R): 1.314 -0.133 -0.382 0.290 -0.720 -0.084 RESID 266 (L): -1.496 -0.009 -0.098 -0.731 -0.179 -0.529 RESID 267 (M): 3.320 0.228 -0.267 -0.081 1.730 -0.288 RESID 268 (K): 2.259 -0.066 -0.459 0.040 0.192 -0.272 RESID 269 (D): 2.768 0.224 1.317 -0.501 1.757 -0.269 RESID 270 (T): 0.324 -0.378 ----- 1.112 -2.122 -0.132 RESID 271 (C): -1.463 -0.037 0.069 0.609 1.790 -0.320 RESID 272 (N): -1.539 0.013 -0.259 -0.851 -0.416 0.328 RESID 273 (T): -0.475 -0.213 -0.238 -0.053 0.139 -0.231 DATA CS_STAT_INFO N RMS: 2.584 ppm Count: 52 Average Difference: 0.016 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 57 Average Difference: 0.075 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.737 ppm Count: 51 Average Difference: -0.043 +/- 0.744 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 53 Average Difference: 0.057 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 49 Average Difference: -0.189 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 52 Average Difference: 0.012 +/- 0.386 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 124.883 -3.942 RESID 221 (R): HA 4.161 4.161 4.402 -0.240 RESID 221 (R): C 176.038 176.038 175.791 0.247 RESID 221 (R): CA 56.257 56.257 55.760 0.497 RESID 221 (R): CB 30.310 30.310 28.839 1.471 RESID 221 (R): H 8.226 8.226 8.724 -0.498 RESID 222 (N): N 118.424 118.424 118.319 0.105 RESID 222 (N): HA 4.566 4.566 4.705 -0.139 RESID 222 (N): C 174.960 174.960 174.730 0.230 RESID 222 (N): CA 53.207 53.207 54.066 -0.859 RESID 222 (N): CB 38.833 38.833 39.504 -0.671 RESID 222 (N): H 8.273 8.273 7.858 0.415 RESID 223 (H): N 119.384 119.384 117.143 2.241 RESID 223 (H): HA 4.603 4.603 4.699 -0.096 RESID 223 (H): C 174.450 174.450 174.193 0.257 RESID 223 (H): CA 55.691 55.691 55.645 0.046 RESID 223 (H): CB 29.526 29.526 32.216 -2.690 RESID 223 (H): H 8.325 8.325 7.870 0.455 RESID 224 (V): N 118.970 118.970 119.274 -0.304 RESID 224 (V): HA 4.203 4.203 3.807 0.396 RESID 224 (V): C 176.317 176.317 176.330 -0.013 RESID 224 (V): CA 61.706 61.706 63.020 -1.314 RESID 224 (V): CB 33.110 33.110 31.217 1.893 RESID 224 (V): H 8.049 8.049 8.563 -0.514 RESID 225 (G): N 111.088 111.088 110.261 0.827 RESID 225 (G): C 174.612 174.612 173.548 1.064 RESID 225 (G): CA 44.748 44.748 44.450 0.298 RESID 225 (G): H 8.389 8.389 8.198 0.191 RESID 226 (K): N 121.986 121.986 118.916 3.070 RESID 226 (K): HA 4.269 4.269 4.026 0.243 RESID 226 (K): C 176.694 176.694 174.984 1.710 RESID 226 (K): CA 56.709 56.709 56.225 0.484 RESID 226 (K): CB 32.877 32.877 31.361 1.516 RESID 226 (K): H 8.264 8.264 7.798 0.466 RESID 227 (Y): N 124.429 124.429 121.538 2.891 RESID 227 (Y): HA 4.644 4.644 4.788 -0.144 RESID 227 (Y): C 177.169 177.169 175.551 1.618 RESID 227 (Y): CA 57.487 57.487 55.924 1.563 RESID 227 (Y): CB 39.092 39.092 40.146 -1.054 RESID 227 (Y): H 8.690 8.690 7.815 0.875 RESID 228 (T): N 116.314 116.314 113.135 3.179 RESID 228 (T): HA 4.595 4.595 4.701 -0.106 RESID 228 (T): CA 59.910 59.910 58.568 1.342 RESID 228 (T): CB 68.384 68.384 69.942 -1.558 RESID 228 (T): H 8.940 8.940 8.259 0.681 RESID 229 (P): HA 4.173 4.173 4.307 -0.134 RESID 229 (P): C 179.618 179.618 178.795 0.823 RESID 229 (P): CA 65.953 65.953 65.283 0.670 RESID 229 (P): CB 31.560 31.560 31.896 -0.336 RESID 230 (E): N 117.353 117.353 119.274 -1.921 RESID 230 (E): HA 4.006 4.006 4.081 -0.075 RESID 230 (E): C 179.476 179.476 178.357 1.119 RESID 230 (E): CA 60.142 60.142 59.233 0.909 RESID 230 (E): CB 28.815 28.815 29.522 -0.707 RESID 230 (E): H 8.716 8.716 8.605 0.111 RESID 231 (E): N 121.999 121.999 118.932 3.067 RESID 231 (E): HA 3.881 3.881 3.980 -0.099 RESID 231 (E): C 178.668 178.668 179.331 -0.663 RESID 231 (E): CA 59.787 59.787 59.126 0.661 RESID 231 (E): CB 31.322 31.322 29.031 2.291 RESID 231 (E): H 7.915 7.915 7.640 0.275 RESID 232 (I): N 119.786 119.786 119.419 0.367 RESID 232 (I): HA 3.656 3.656 3.792 -0.136 RESID 232 (I): C 178.076 178.076 177.850 0.226 RESID 232 (I): CA 63.626 63.626 64.976 -1.350 RESID 232 (I): CB 36.254 36.254 37.974 -1.720 RESID 232 (I): H 8.244 8.244 7.493 0.751 RESID 233 (E): N 119.087 119.087 119.895 -0.808 RESID 233 (E): HA 3.971 3.971 3.955 0.016 RESID 233 (E): C 179.542 179.542 178.880 0.662 RESID 233 (E): CA 59.405 59.405 59.479 -0.074 RESID 233 (E): CB 29.069 29.069 29.571 -0.502 RESID 233 (E): H 7.809 7.809 7.706 0.103 RESID 234 (K): N 120.353 120.353 120.106 0.247 RESID 234 (K): HA 4.100 4.100 4.130 -0.030 RESID 234 (K): C 178.477 178.477 178.949 -0.472 RESID 234 (K): CA 58.930 58.930 58.617 0.313 RESID 234 (K): CB 32.032 32.032 32.145 -0.113 RESID 234 (K): H 7.837 7.837 8.022 -0.185 RESID 235 (L): N 121.673 121.673 118.913 2.760 RESID 235 (L): HA 3.953 3.953 4.115 -0.162 RESID 235 (L): C 177.873 177.873 178.819 -0.946 RESID 235 (L): CA 58.508 58.508 58.443 0.065 RESID 235 (L): CB 41.722 41.722 41.519 0.203 RESID 235 (L): H 8.869 8.869 7.902 0.967 RESID 236 (K): N 117.579 117.579 119.330 -1.751 RESID 236 (K): HA 3.825 3.825 3.956 -0.131 RESID 236 (K): C 179.525 179.525 178.805 0.720 RESID 236 (K): CA 60.457 60.457 60.121 0.336 RESID 236 (K): CB 32.362 32.362 32.057 0.305 RESID 236 (K): H 7.983 7.983 8.003 -0.020 RESID 237 (E): N 118.826 118.826 120.641 -1.815 RESID 237 (E): HA 4.001 4.001 4.071 -0.070 RESID 237 (E): C 179.829 179.829 178.996 0.833 RESID 237 (E): CA 59.141 59.141 59.395 -0.254 RESID 237 (E): CB 29.644 29.644 29.642 0.002 RESID 237 (E): H 7.415 7.415 7.782 -0.367 RESID 238 (L): N 121.001 121.001 118.669 2.332 RESID 238 (L): HA 4.045 4.045 4.144 -0.099 RESID 238 (L): C 178.887 178.887 179.059 -0.172 RESID 238 (L): CA 57.609 57.609 57.502 0.108 RESID 238 (L): CB 43.211 43.211 41.671 1.540 RESID 238 (L): H 8.869 8.869 8.285 0.584 RESID 239 (R): N 120.265 120.265 120.029 0.236 RESID 239 (R): HA 4.039 4.039 3.777 0.262 RESID 239 (R): C 179.553 179.553 178.246 1.307 RESID 239 (R): CA 58.350 58.350 59.434 -1.084 RESID 239 (R): CB 29.602 29.602 30.051 -0.449 RESID 239 (R): H 8.601 8.601 7.705 0.896 RESID 240 (I): N 120.732 120.732 118.099 2.633 RESID 240 (I): HA 3.636 3.636 3.783 -0.147 RESID 240 (I): C 177.912 177.912 177.669 0.243 RESID 240 (I): CA 64.634 64.634 63.673 0.961 RESID 240 (I): CB 37.720 37.720 37.832 -0.112 RESID 240 (I): H 7.318 7.318 7.651 -0.333 RESID 241 (K): N 118.054 118.054 118.588 -0.534 RESID 241 (K): HA 3.851 3.851 3.977 -0.126 RESID 241 (K): C 178.182 178.182 178.254 -0.072 RESID 241 (K): CA 58.773 58.773 58.760 0.013 RESID 241 (K): CB 33.660 33.660 32.610 1.050 RESID 241 (K): H 7.278 7.278 7.815 -0.537 RESID 242 (H): N 112.806 112.806 113.772 -0.966 RESID 242 (H): HA 4.718 4.718 4.546 0.172 RESID 242 (H): C 176.603 176.603 176.452 0.151 RESID 242 (H): CA 55.771 55.771 57.890 -2.119 RESID 242 (H): CB 30.989 30.989 32.556 -1.567 RESID 242 (H): H 8.506 8.506 8.001 0.505 RESID 243 (G): N 112.851 112.851 107.669 5.182 RESID 243 (G): C 173.136 173.136 173.540 -0.404 RESID 243 (G): CA 47.430 47.430 45.403 2.027 RESID 243 (G): H 7.947 7.947 8.137 -0.190 RESID 244 (N): N 122.725 122.725 120.598 2.127 RESID 244 (N): HA 3.293 3.293 4.466 -1.173 RESID 244 (N): C 174.414 174.414 174.577 -0.163 RESID 244 (N): CA 50.881 50.881 52.579 -1.698 RESID 244 (N): CB 36.807 36.807 40.048 -3.241 RESID 244 (N): H 8.054 8.054 8.271 -0.217 RESID 245 (D): N 118.293 118.293 122.889 -4.596 RESID 245 (D): HA 4.502 4.502 4.567 -0.065 RESID 245 (D): C 175.971 175.971 175.987 -0.016 RESID 245 (D): CA 51.486 51.486 54.390 -2.904 RESID 245 (D): CB 38.080 38.080 38.465 -0.385 RESID 245 (D): H 7.120 7.120 8.242 -1.122 RESID 246 (W): N 124.302 124.302 122.774 1.528 RESID 246 (W): HA 4.301 4.301 4.130 0.171 RESID 246 (W): C 178.225 178.225 177.646 0.579 RESID 246 (W): CA 58.571 58.571 60.598 -2.027 RESID 246 (W): CB 30.089 30.089 28.964 1.125 RESID 246 (W): H 7.354 7.354 8.097 -0.743 RESID 247 (A): N 119.132 119.132 120.587 -1.455 RESID 247 (A): HA 4.087 4.087 3.995 0.092 RESID 247 (A): C 180.701 180.701 179.173 1.528 RESID 247 (A): CA 55.270 55.270 55.571 -0.300 RESID 247 (A): CB 18.033 18.033 17.945 0.088 RESID 247 (A): H 8.549 8.549 8.654 -0.105 RESID 248 (T): N 118.584 118.584 115.448 3.136 RESID 248 (T): HA 3.696 3.696 3.949 -0.253 RESID 248 (T): C 176.513 176.513 176.484 0.029 RESID 248 (T): CA 65.992 65.992 66.256 -0.264 RESID 248 (T): CB 67.443 67.443 68.290 -0.847 RESID 248 (T): H 7.273 7.273 7.644 -0.371 RESID 249 (I): N 122.044 122.044 122.324 -0.280 RESID 249 (I): HA 3.322 3.322 3.517 -0.195 RESID 249 (I): C 177.215 177.215 177.889 -0.674 RESID 249 (I): CA 66.362 66.362 65.571 0.791 RESID 249 (I): CB 38.484 38.484 37.607 0.877 RESID 249 (I): H 7.771 7.771 8.013 -0.242 RESID 250 (G): N 106.132 106.132 106.710 -0.578 RESID 250 (G): C 176.626 176.626 175.460 1.166 RESID 250 (G): CA 48.401 48.401 47.138 1.263 RESID 250 (G): H 8.973 8.973 8.192 0.781 RESID 251 (A): N 123.692 123.692 124.181 -0.489 RESID 251 (A): HA 4.111 4.111 4.032 0.079 RESID 251 (A): C 180.241 180.241 179.420 0.821 RESID 251 (A): CA 55.050 55.050 54.612 0.438 RESID 251 (A): CB 17.749 17.749 18.454 -0.705 RESID 251 (A): H 7.895 7.895 7.833 0.062 RESID 252 (A): N 119.434 119.434 121.076 -1.642 RESID 252 (A): HA 4.120 4.120 4.100 0.020 RESID 252 (A): C 179.120 179.120 179.238 -0.118 RESID 252 (A): CA 54.361 54.361 54.375 -0.014 RESID 252 (A): CB 19.017 19.017 18.634 0.383 RESID 252 (A): H 7.479 7.479 7.693 -0.214 RESID 253 (L): N 116.101 116.101 116.184 -0.083 RESID 253 (L): HA 4.348 4.348 4.210 0.138 RESID 253 (L): C 177.095 177.095 177.618 -0.523 RESID 253 (L): CA 54.491 54.491 55.073 -0.582 RESID 253 (L): CB 44.174 44.174 42.369 1.805 RESID 253 (L): H 7.572 7.572 7.680 -0.108 RESID 254 (G): N 109.956 109.956 105.523 4.433 RESID 254 (G): C 174.170 174.170 174.939 -0.769 RESID 254 (G): CA 46.657 46.657 45.504 1.153 RESID 254 (G): H 8.062 8.062 7.748 0.314 RESID 255 (R): N 118.180 118.180 119.636 -1.456 RESID 255 (R): HA 4.624 4.624 4.792 -0.168 RESID 255 (R): C 175.364 175.364 175.947 -0.583 RESID 255 (R): CA 53.082 53.082 53.324 -0.242 RESID 255 (R): CB 36.367 36.367 31.278 5.089 RESID 255 (R): H 8.225 8.225 7.843 0.382 RESID 256 (S): N 116.617 116.617 116.447 0.170 RESID 256 (S): HA 4.227 4.227 4.610 -0.383 RESID 256 (S): C 174.661 174.661 175.154 -0.493 RESID 256 (S): CA 57.506 57.506 57.422 0.084 RESID 256 (S): CB 64.352 64.352 63.937 0.415 RESID 256 (S): H 8.651 8.651 8.773 -0.122 RESID 257 (A): N 124.414 124.414 130.668 -6.254 RESID 257 (A): HA 3.943 3.943 4.189 -0.246 RESID 257 (A): C 179.474 179.474 179.399 0.075 RESID 257 (A): CA 55.005 55.005 55.281 -0.276 RESID 257 (A): CB 18.257 18.257 18.642 -0.385 RESID 257 (A): H 8.824 8.824 8.913 -0.089 RESID 258 (S): N 110.584 110.584 112.981 -2.397 RESID 258 (S): HA 3.806 3.806 4.181 -0.375 RESID 258 (S): C 175.928 175.928 176.598 -0.670 RESID 258 (S): CA 61.159 61.159 61.084 0.075 RESID 258 (S): CB 62.312 62.312 62.552 -0.240 RESID 258 (S): H 8.195 8.195 8.522 -0.327 RESID 259 (S): N 116.998 116.998 118.583 -1.585 RESID 259 (S): HA 4.138 4.138 4.356 -0.218 RESID 259 (S): C 177.886 177.886 176.872 1.014 RESID 259 (S): CA 60.594 60.594 61.568 -0.974 RESID 259 (S): CB 63.387 63.387 63.054 0.333 RESID 259 (S): H 7.720 7.720 8.134 -0.414 RESID 260 (V): N 117.259 117.259 118.909 -1.650 RESID 260 (V): HA 3.832 3.832 3.961 -0.129 RESID 260 (V): C 177.318 177.318 177.565 -0.247 RESID 260 (V): CA 65.446 65.446 65.641 -0.195 RESID 260 (V): CB 31.553 31.553 30.929 0.624 RESID 260 (V): H 7.777 7.777 7.848 -0.071 RESID 261 (K): N 122.802 122.802 121.924 0.878 RESID 261 (K): HA 2.098 2.098 3.353 -1.255 RESID 261 (K): C 178.900 178.900 178.103 0.797 RESID 261 (K): CA 59.512 59.512 59.782 -0.270 RESID 261 (K): CB 31.981 31.981 31.618 0.363 RESID 261 (K): H 7.665 7.665 7.854 -0.189 RESID 262 (D): N 118.174 118.174 118.393 -0.219 RESID 262 (D): HA 4.117 4.117 4.307 -0.190 RESID 262 (D): C 178.460 178.460 178.670 -0.210 RESID 262 (D): CA 56.963 56.963 56.864 0.099 RESID 262 (D): CB 40.445 40.445 40.770 -0.325 RESID 262 (D): H 7.713 7.713 7.889 -0.176 RESID 263 (R): N 119.771 119.771 120.328 -0.557 RESID 263 (R): HA 3.955 3.955 4.050 -0.095 RESID 263 (R): C 179.188 179.188 178.252 0.936 RESID 263 (R): CA 56.855 56.855 58.843 -1.988 RESID 263 (R): CB 29.013 29.013 29.878 -0.865 RESID 263 (R): H 8.010 8.010 7.871 0.139 RESID 264 (C): N 116.472 116.472 115.317 1.155 RESID 264 (C): HA 4.178 4.178 4.461 -0.283 RESID 264 (C): C 176.746 176.746 176.614 0.132 RESID 264 (C): CA 63.130 63.130 60.604 2.526 RESID 264 (C): CB 27.294 27.294 28.020 -0.726 RESID 264 (C): H 7.987 7.987 7.692 0.295 RESID 265 (R): N 121.561 121.561 121.748 -0.187 RESID 265 (R): HA 4.008 4.008 4.066 -0.058 RESID 265 (R): C 177.611 177.611 177.554 0.057 RESID 265 (R): CA 58.705 58.705 58.694 0.011 RESID 265 (R): CB 29.649 29.649 30.422 -0.773 RESID 265 (R): H 7.613 7.613 7.755 -0.142 RESID 266 (L): N 118.172 118.172 119.854 -1.682 RESID 266 (L): HA 4.151 4.151 4.185 -0.034 RESID 266 (L): C 177.987 177.987 177.805 0.182 RESID 266 (L): CA 55.784 55.784 56.184 -0.399 RESID 266 (L): CB 42.058 42.058 42.768 -0.710 RESID 266 (L): H 7.448 7.448 7.700 -0.252 RESID 267 (M): N 118.663 118.663 114.619 4.044 RESID 267 (M): HA 4.260 4.260 4.193 0.067 RESID 267 (M): C 176.117 176.117 175.832 0.285 RESID 267 (M): CA 56.508 56.508 56.581 -0.073 RESID 267 (M): CB 33.128 33.128 31.157 1.971 RESID 267 (M): H 7.533 7.533 7.752 -0.219 RESID 268 (K): N 121.144 121.144 119.080 2.064 RESID 268 (K): HA 4.193 4.193 4.123 0.070 RESID 268 (K): C 176.567 176.567 177.010 -0.443 RESID 268 (K): CA 56.833 56.833 57.303 -0.470 RESID 268 (K): CB 32.668 32.668 31.924 0.744 RESID 268 (K): H 7.916 7.916 8.225 -0.309 RESID 269 (D): N 120.926 120.926 117.320 3.606 RESID 269 (D): HA 4.581 4.581 4.532 0.049 RESID 269 (D): C 176.667 176.667 177.028 -0.361 RESID 269 (D): CA 54.651 54.651 56.131 -1.480 RESID 269 (D): CB 41.107 41.107 39.752 1.355 RESID 269 (D): H 8.283 8.283 8.471 -0.188 RESID 270 (T): N 113.294 113.294 114.204 -0.910 RESID 270 (T): HA 4.288 4.288 4.184 0.104 RESID 270 (T): CA 62.027 62.027 64.763 -2.736 RESID 270 (T): CB 69.710 69.710 68.965 0.745 RESID 270 (T): H 7.980 7.980 7.728 0.252 RESID 271 (C): N 120.933 120.933 119.595 1.338 RESID 271 (C): HA 4.434 4.434 4.448 -0.014 RESID 271 (C): C 174.322 174.322 174.741 -0.419 RESID 271 (C): CA 58.750 58.750 59.057 -0.307 RESID 271 (C): CB 27.795 27.795 28.715 -0.920 RESID 271 (C): H 8.265 8.265 7.493 0.772 RESID 272 (N): N 121.377 121.377 119.904 1.473 RESID 272 (N): HA 4.760 4.760 4.728 0.032 RESID 272 (N): C 175.301 175.301 175.557 -0.256 RESID 272 (N): CA 53.361 53.361 54.623 -1.262 RESID 272 (N): CB 38.863 38.863 39.005 -0.143 RESID 272 (N): H 8.464 8.464 7.623 0.841 RESID 273 (T): N 113.682 113.682 112.001 1.681 RESID 273 (T): HA 4.292 4.292 4.300 -0.008 RESID 273 (T): C 174.231 174.231 175.026 -0.795 RESID 273 (T): CA 61.759 61.759 62.534 -0.775 RESID 273 (T): CB 69.779 69.779 69.198 0.581 RESID 273 (T): H 8.067 8.067 8.329 -0.262 N HA C CA CB H RESID 222 (N): 0.105 -0.139 0.230 -0.859 -0.671 0.415 RESID 223 (H): 2.241 -0.096 0.257 0.046 -2.690 0.455 RESID 224 (V): -0.304 0.396 -0.013 -1.314 1.893 -0.514 RESID 225 (G): 0.827 ----- 1.064 0.298 ----- 0.191 RESID 226 (K): 3.070 0.243 1.710 0.484 1.516 0.466 RESID 227 (Y): 2.891 -0.144 1.618 1.563 -1.054 0.875 RESID 228 (T): 3.179 -0.106 ----- 1.342 -1.558 0.681 RESID 229 (P): ----- -0.134 0.823 0.670 -0.336 ----- RESID 230 (E): -1.921 -0.075 1.119 0.909 -0.707 0.111 RESID 231 (E): 3.067 -0.099 -0.663 0.661 2.291 0.275 RESID 232 (I): 0.367 -0.136 0.226 -1.350 -1.720 0.751 RESID 233 (E): -0.808 0.016 0.662 -0.074 -0.502 0.103 RESID 234 (K): 0.247 -0.030 -0.472 0.313 -0.113 -0.185 RESID 235 (L): 2.760 -0.162 -0.946 0.065 0.203 0.967 RESID 236 (K): -1.751 -0.131 0.720 0.336 0.305 -0.020 RESID 237 (E): -1.815 -0.070 0.833 -0.254 0.002 -0.367 RESID 238 (L): 2.332 -0.099 -0.172 0.108 1.540 0.584 RESID 239 (R): 0.236 0.262 1.307 -1.084 -0.449 0.896 RESID 240 (I): 2.633 -0.147 0.243 0.961 -0.112 -0.333 RESID 241 (K): -0.534 -0.126 -0.072 0.013 1.050 -0.537 RESID 242 (H): -0.966 0.172 0.151 -2.119 -1.567 0.505 RESID 243 (G): 5.182 ----- -0.404 2.027 ----- -0.190 RESID 244 (N): 2.127 -1.173 -0.163 -1.698 -3.241 -0.217 RESID 245 (D): -4.596 -0.065 -0.016 -2.904 -0.385 -1.122 RESID 246 (W): 1.528 0.171 0.579 -2.027 1.125 -0.743 RESID 247 (A): -1.455 0.092 1.528 -0.300 0.088 -0.105 RESID 248 (T): 3.136 -0.253 0.029 -0.264 -0.847 -0.371 RESID 249 (I): -0.280 -0.195 -0.674 0.791 0.877 -0.242 RESID 250 (G): -0.578 ----- 1.166 1.263 ----- 0.781 RESID 251 (A): -0.489 0.079 0.821 0.438 -0.705 0.062 RESID 252 (A): -1.642 0.020 -0.118 -0.014 0.383 -0.214 RESID 253 (L): -0.083 0.138 -0.523 -0.582 1.805 -0.108 RESID 254 (G): 4.433 ----- -0.769 1.153 ----- 0.314 RESID 255 (R): -1.456 -0.168 -0.583 -0.242 5.089 0.382 RESID 256 (S): 0.170 -0.383 -0.493 0.084 0.415 -0.122 RESID 257 (A): -6.254 -0.246 0.075 -0.276 -0.385 -0.089 RESID 258 (S): -2.397 -0.375 -0.670 0.075 -0.240 -0.327 RESID 259 (S): -1.585 -0.218 1.014 -0.974 0.333 -0.414 RESID 260 (V): -1.650 -0.129 -0.247 -0.195 0.624 -0.071 RESID 261 (K): 0.878 -1.255 0.797 -0.270 0.363 -0.189 RESID 262 (D): -0.219 -0.190 -0.210 0.099 -0.325 -0.176 RESID 263 (R): -0.557 -0.095 0.936 -1.988 -0.865 0.139 RESID 264 (C): 1.155 -0.283 0.132 2.526 -0.726 0.295 RESID 265 (R): -0.187 -0.058 0.057 0.011 -0.773 -0.142 RESID 266 (L): -1.682 -0.034 0.182 -0.399 -0.710 -0.252 RESID 267 (M): 4.044 0.067 0.285 -0.073 1.971 -0.219 RESID 268 (K): 2.064 0.070 -0.443 -0.470 0.744 -0.309 RESID 269 (D): 3.606 0.049 -0.361 -1.480 1.355 -0.188 RESID 270 (T): -0.910 0.104 ----- -2.736 0.745 0.252 RESID 271 (C): 1.338 -0.014 -0.419 -0.307 -0.920 0.772 RESID 272 (N): 1.473 0.032 -0.256 -1.262 -0.143 0.841 RESID 273 (T): 1.681 -0.008 -0.795 -0.775 0.581 -0.262 DATA CS_STAT_INFO N RMS: 2.318 ppm Count: 52 Average Difference: -0.360 +/- 2.312 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 57 Average Difference: 0.069 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.702 ppm Count: 51 Average Difference: -0.183 +/- 0.684 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 53 Average Difference: 0.180 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 49 Average Difference: -0.103 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 52 Average Difference: -0.050 +/- 0.465 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 122.941 -2.000 RESID 221 (R): HA 4.161 4.161 4.594 -0.433 RESID 221 (R): C 176.038 176.038 175.533 0.505 RESID 221 (R): CA 56.257 56.257 55.766 0.492 RESID 221 (R): CB 30.310 30.310 31.611 -1.301 RESID 221 (R): H 8.226 8.226 8.374 -0.148 RESID 222 (N): N 118.424 118.424 119.542 -1.118 RESID 222 (N): HA 4.566 4.566 4.440 0.126 RESID 222 (N): C 174.960 174.960 174.628 0.332 RESID 222 (N): CA 53.207 53.207 53.646 -0.439 RESID 222 (N): CB 38.833 38.833 38.323 0.510 RESID 222 (N): H 8.273 8.273 8.615 -0.342 RESID 223 (H): N 119.384 119.384 117.011 2.373 RESID 223 (H): HA 4.603 4.603 4.515 0.088 RESID 223 (H): C 174.450 174.450 174.374 0.076 RESID 223 (H): CA 55.691 55.691 56.405 -0.714 RESID 223 (H): CB 29.526 29.526 30.383 -0.857 RESID 223 (H): H 8.325 8.325 7.956 0.369 RESID 224 (V): N 118.970 118.970 124.085 -5.115 RESID 224 (V): HA 4.203 4.203 4.180 0.023 RESID 224 (V): C 176.317 176.317 176.340 -0.023 RESID 224 (V): CA 61.706 61.706 61.414 0.292 RESID 224 (V): CB 33.110 33.110 34.141 -1.031 RESID 224 (V): H 8.049 8.049 8.215 -0.166 RESID 225 (G): N 111.088 111.088 117.650 -6.562 RESID 225 (G): C 174.612 174.612 173.227 1.385 RESID 225 (G): CA 44.748 44.748 45.197 -0.449 RESID 225 (G): H 8.389 8.389 8.707 -0.318 RESID 226 (K): N 121.986 121.986 120.128 1.858 RESID 226 (K): HA 4.269 4.269 4.415 -0.146 RESID 226 (K): C 176.694 176.694 174.675 2.019 RESID 226 (K): CA 56.709 56.709 55.378 1.331 RESID 226 (K): CB 32.877 32.877 34.725 -1.848 RESID 226 (K): H 8.264 8.264 7.445 0.819 RESID 227 (Y): N 124.429 124.429 120.185 4.244 RESID 227 (Y): HA 4.644 4.644 4.463 0.181 RESID 227 (Y): C 177.169 177.169 176.178 0.991 RESID 227 (Y): CA 57.487 57.487 58.537 -1.050 RESID 227 (Y): CB 39.092 39.092 38.691 0.401 RESID 227 (Y): H 8.690 8.690 8.801 -0.111 RESID 228 (T): N 116.314 116.314 117.055 -0.741 RESID 228 (T): HA 4.595 4.595 4.511 0.084 RESID 228 (T): CA 59.910 59.910 59.274 0.636 RESID 228 (T): CB 68.384 68.384 69.316 -0.932 RESID 228 (T): H 8.940 8.940 8.368 0.572 RESID 229 (P): HA 4.173 4.173 4.182 -0.009 RESID 229 (P): C 179.618 179.618 178.742 0.876 RESID 229 (P): CA 65.953 65.953 65.361 0.592 RESID 229 (P): CB 31.560 31.560 32.042 -0.482 RESID 230 (E): N 117.353 117.353 118.340 -0.987 RESID 230 (E): HA 4.006 4.006 4.107 -0.101 RESID 230 (E): C 179.476 179.476 178.737 0.739 RESID 230 (E): CA 60.142 60.142 59.559 0.584 RESID 230 (E): CB 28.815 28.815 29.445 -0.629 RESID 230 (E): H 8.716 8.716 8.863 -0.147 RESID 231 (E): N 121.999 121.999 118.713 3.286 RESID 231 (E): HA 3.881 3.881 4.124 -0.243 RESID 231 (E): C 178.668 178.668 179.397 -0.729 RESID 231 (E): CA 59.787 59.787 59.274 0.513 RESID 231 (E): CB 31.322 31.322 29.250 2.072 RESID 231 (E): H 7.915 7.915 7.940 -0.025 RESID 232 (I): N 119.786 119.786 119.821 -0.035 RESID 232 (I): HA 3.656 3.656 3.834 -0.178 RESID 232 (I): C 178.076 178.076 178.076 0.000 RESID 232 (I): CA 63.626 63.626 64.959 -1.333 RESID 232 (I): CB 36.254 36.254 37.724 -1.470 RESID 232 (I): H 8.244 8.244 7.502 0.742 RESID 233 (E): N 119.087 119.087 119.442 -0.355 RESID 233 (E): HA 3.971 3.971 4.058 -0.087 RESID 233 (E): C 179.542 179.542 179.095 0.447 RESID 233 (E): CA 59.405 59.405 59.158 0.247 RESID 233 (E): CB 29.069 29.069 28.977 0.092 RESID 233 (E): H 7.809 7.809 7.751 0.058 RESID 234 (K): N 120.353 120.353 120.299 0.054 RESID 234 (K): HA 4.100 4.100 4.248 -0.148 RESID 234 (K): C 178.477 178.477 178.885 -0.408 RESID 234 (K): CA 58.930 58.930 58.294 0.636 RESID 234 (K): CB 32.032 32.032 32.163 -0.131 RESID 234 (K): H 7.837 7.837 8.034 -0.197 RESID 235 (L): N 121.673 121.673 118.997 2.676 RESID 235 (L): HA 3.953 3.953 4.192 -0.239 RESID 235 (L): C 177.873 177.873 178.881 -1.008 RESID 235 (L): CA 58.508 58.508 58.535 -0.028 RESID 235 (L): CB 41.722 41.722 41.618 0.103 RESID 235 (L): H 8.869 8.869 7.921 0.948 RESID 236 (K): N 117.579 117.579 118.457 -0.878 RESID 236 (K): HA 3.825 3.825 4.028 -0.203 RESID 236 (K): C 179.525 179.525 178.708 0.817 RESID 236 (K): CA 60.457 60.457 59.893 0.564 RESID 236 (K): CB 32.362 32.362 32.114 0.248 RESID 236 (K): H 7.983 7.983 8.188 -0.205 RESID 237 (E): N 118.826 118.826 121.043 -2.217 RESID 237 (E): HA 4.001 4.001 4.064 -0.063 RESID 237 (E): C 179.829 179.829 178.980 0.849 RESID 237 (E): CA 59.141 59.141 59.455 -0.314 RESID 237 (E): CB 29.644 29.644 29.634 0.010 RESID 237 (E): H 7.415 7.415 7.774 -0.359 RESID 238 (L): N 121.001 121.001 118.699 2.302 RESID 238 (L): HA 4.045 4.045 4.181 -0.136 RESID 238 (L): C 178.887 178.887 178.914 -0.027 RESID 238 (L): CA 57.609 57.609 57.571 0.038 RESID 238 (L): CB 43.211 43.211 41.599 1.612 RESID 238 (L): H 8.869 8.869 7.948 0.921 RESID 239 (R): N 120.265 120.265 119.924 0.341 RESID 239 (R): HA 4.039 4.039 3.870 0.169 RESID 239 (R): C 179.553 179.553 178.259 1.294 RESID 239 (R): CA 58.350 58.350 59.074 -0.724 RESID 239 (R): CB 29.602 29.602 29.697 -0.095 RESID 239 (R): H 8.601 8.601 7.647 0.954 RESID 240 (I): N 120.732 120.732 119.029 1.703 RESID 240 (I): HA 3.636 3.636 3.750 -0.114 RESID 240 (I): C 177.912 177.912 178.030 -0.118 RESID 240 (I): CA 64.634 64.634 64.241 0.393 RESID 240 (I): CB 37.720 37.720 37.863 -0.143 RESID 240 (I): H 7.318 7.318 7.598 -0.280 RESID 241 (K): N 118.054 118.054 118.242 -0.188 RESID 241 (K): HA 3.851 3.851 4.131 -0.280 RESID 241 (K): C 178.182 178.182 177.741 0.441 RESID 241 (K): CA 58.773 58.773 58.080 0.693 RESID 241 (K): CB 33.660 33.660 32.819 0.841 RESID 241 (K): H 7.278 7.278 7.606 -0.328 RESID 242 (H): N 112.806 112.806 114.547 -1.741 RESID 242 (H): HA 4.718 4.718 4.761 -0.043 RESID 242 (H): C 176.603 176.603 175.729 0.874 RESID 242 (H): CA 55.771 55.771 55.811 -0.040 RESID 242 (H): CB 30.989 30.989 32.426 -1.437 RESID 242 (H): H 8.506 8.506 8.011 0.495 RESID 243 (G): N 112.851 112.851 110.179 2.672 RESID 243 (G): C 173.136 173.136 174.786 -1.650 RESID 243 (G): CA 47.430 47.430 47.081 0.349 RESID 243 (G): H 7.947 7.947 8.424 -0.477 RESID 244 (N): N 122.725 122.725 122.701 0.024 RESID 244 (N): HA 3.293 3.293 4.416 -1.123 RESID 244 (N): C 174.414 174.414 174.902 -0.488 RESID 244 (N): CA 50.881 50.881 52.256 -1.375 RESID 244 (N): CB 36.807 36.807 38.820 -2.013 RESID 244 (N): H 8.054 8.054 8.175 -0.121 RESID 245 (D): N 118.293 118.293 124.035 -5.742 RESID 245 (D): HA 4.502 4.502 4.718 -0.216 RESID 245 (D): C 175.971 175.971 176.016 -0.045 RESID 245 (D): CA 51.486 51.486 54.720 -3.234 RESID 245 (D): CB 38.080 38.080 39.051 -0.971 RESID 245 (D): H 7.120 7.120 7.668 -0.548 RESID 246 (W): N 124.302 124.302 122.736 1.566 RESID 246 (W): HA 4.301 4.301 4.203 0.098 RESID 246 (W): C 178.225 178.225 177.912 0.313 RESID 246 (W): CA 58.571 58.571 61.000 -2.429 RESID 246 (W): CB 30.089 30.089 29.078 1.010 RESID 246 (W): H 7.354 7.354 8.041 -0.687 RESID 247 (A): N 119.132 119.132 121.233 -2.101 RESID 247 (A): HA 4.087 4.087 4.080 0.007 RESID 247 (A): C 180.701 180.701 179.527 1.174 RESID 247 (A): CA 55.270 55.270 55.108 0.162 RESID 247 (A): CB 18.033 18.033 18.050 -0.017 RESID 247 (A): H 8.549 8.549 8.573 -0.024 RESID 248 (T): N 118.584 118.584 116.505 2.079 RESID 248 (T): HA 3.696 3.696 3.968 -0.272 RESID 248 (T): C 176.513 176.513 176.473 0.040 RESID 248 (T): CA 65.992 65.992 66.671 -0.679 RESID 248 (T): CB 67.443 67.443 68.379 -0.936 RESID 248 (T): H 7.273 7.273 7.458 -0.185 RESID 249 (I): N 122.044 122.044 122.175 -0.131 RESID 249 (I): HA 3.322 3.322 3.634 -0.312 RESID 249 (I): C 177.215 177.215 177.997 -0.782 RESID 249 (I): CA 66.362 66.362 65.417 0.945 RESID 249 (I): CB 38.484 38.484 37.617 0.868 RESID 249 (I): H 7.771 7.771 7.653 0.118 RESID 250 (G): N 106.132 106.132 106.303 -0.171 RESID 250 (G): C 176.626 176.626 175.590 1.036 RESID 250 (G): CA 48.401 48.401 47.114 1.287 RESID 250 (G): H 8.973 8.973 8.341 0.632 RESID 251 (A): N 123.692 123.692 124.626 -0.934 RESID 251 (A): HA 4.111 4.111 3.999 0.112 RESID 251 (A): C 180.241 180.241 179.290 0.951 RESID 251 (A): CA 55.050 55.050 54.813 0.237 RESID 251 (A): CB 17.749 17.749 18.493 -0.744 RESID 251 (A): H 7.895 7.895 7.838 0.057 RESID 252 (A): N 119.434 119.434 120.141 -0.707 RESID 252 (A): HA 4.120 4.120 4.139 -0.019 RESID 252 (A): C 179.120 179.120 179.245 -0.125 RESID 252 (A): CA 54.361 54.361 54.182 0.179 RESID 252 (A): CB 19.017 19.017 18.670 0.347 RESID 252 (A): H 7.479 7.479 7.670 -0.192 RESID 253 (L): N 116.101 116.101 117.995 -1.894 RESID 253 (L): HA 4.348 4.348 4.275 0.073 RESID 253 (L): C 177.095 177.095 178.223 -1.128 RESID 253 (L): CA 54.491 54.491 55.543 -1.052 RESID 253 (L): CB 44.174 44.174 42.678 1.496 RESID 253 (L): H 7.572 7.572 7.757 -0.185 RESID 254 (G): N 109.956 109.956 105.812 4.144 RESID 254 (G): C 174.170 174.170 174.647 -0.477 RESID 254 (G): CA 46.657 46.657 45.352 1.305 RESID 254 (G): H 8.062 8.062 7.702 0.360 RESID 255 (R): N 118.180 118.180 119.777 -1.597 RESID 255 (R): HA 4.624 4.624 4.850 -0.226 RESID 255 (R): C 175.364 175.364 175.800 -0.436 RESID 255 (R): CA 53.082 53.082 53.500 -0.418 RESID 255 (R): CB 36.367 36.367 31.823 4.543 RESID 255 (R): H 8.225 8.225 7.925 0.300 RESID 256 (S): N 116.617 116.617 116.328 0.289 RESID 256 (S): HA 4.227 4.227 4.698 -0.471 RESID 256 (S): C 174.661 174.661 175.033 -0.372 RESID 256 (S): CA 57.506 57.506 57.163 0.343 RESID 256 (S): CB 64.352 64.352 64.422 -0.070 RESID 256 (S): H 8.651 8.651 8.754 -0.103 RESID 257 (A): N 124.414 124.414 129.977 -5.563 RESID 257 (A): HA 3.943 3.943 4.344 -0.401 RESID 257 (A): C 179.474 179.474 179.887 -0.413 RESID 257 (A): CA 55.005 55.005 55.330 -0.325 RESID 257 (A): CB 18.257 18.257 18.664 -0.407 RESID 257 (A): H 8.824 8.824 8.830 -0.006 RESID 258 (S): N 110.584 110.584 113.062 -2.478 RESID 258 (S): HA 3.806 3.806 4.326 -0.520 RESID 258 (S): C 175.928 175.928 176.622 -0.694 RESID 258 (S): CA 61.159 61.159 60.760 0.399 RESID 258 (S): CB 62.312 62.312 62.462 -0.150 RESID 258 (S): H 8.195 8.195 8.453 -0.258 RESID 259 (S): N 116.998 116.998 117.367 -0.369 RESID 259 (S): HA 4.138 4.138 4.331 -0.193 RESID 259 (S): C 177.886 177.886 176.741 1.145 RESID 259 (S): CA 60.594 60.594 61.306 -0.712 RESID 259 (S): CB 63.387 63.387 62.909 0.478 RESID 259 (S): H 7.720 7.720 8.111 -0.391 RESID 260 (V): N 117.259 117.259 119.232 -1.973 RESID 260 (V): HA 3.832 3.832 3.715 0.117 RESID 260 (V): C 177.318 177.318 177.095 0.223 RESID 260 (V): CA 65.446 65.446 65.675 -0.229 RESID 260 (V): CB 31.553 31.553 31.317 0.236 RESID 260 (V): H 7.777 7.777 7.991 -0.214 RESID 261 (K): N 122.802 122.802 120.279 2.523 RESID 261 (K): HA 2.098 2.098 2.758 -0.660 RESID 261 (K): C 178.900 178.900 177.855 1.045 RESID 261 (K): CA 59.512 59.512 59.275 0.237 RESID 261 (K): CB 31.981 31.981 31.388 0.593 RESID 261 (K): H 7.665 7.665 7.531 0.134 RESID 262 (D): N 118.174 118.174 118.833 -0.659 RESID 262 (D): HA 4.117 4.117 4.264 -0.147 RESID 262 (D): C 178.460 178.460 178.599 -0.139 RESID 262 (D): CA 56.963 56.963 57.073 -0.110 RESID 262 (D): CB 40.445 40.445 40.833 -0.388 RESID 262 (D): H 7.713 7.713 7.899 -0.186 RESID 263 (R): N 119.771 119.771 119.815 -0.044 RESID 263 (R): HA 3.955 3.955 4.125 -0.170 RESID 263 (R): C 179.188 179.188 178.218 0.970 RESID 263 (R): CA 56.855 56.855 58.008 -1.153 RESID 263 (R): CB 29.013 29.013 29.487 -0.474 RESID 263 (R): H 8.010 8.010 7.827 0.183 RESID 264 (C): N 116.472 116.472 117.894 -1.422 RESID 264 (C): HA 4.178 4.178 4.241 -0.063 RESID 264 (C): C 176.746 176.746 176.016 0.730 RESID 264 (C): CA 63.130 63.130 61.357 1.773 RESID 264 (C): CB 27.294 27.294 26.858 0.436 RESID 264 (C): H 7.987 7.987 7.862 0.125 RESID 265 (R): N 121.561 121.561 119.145 2.416 RESID 265 (R): HA 4.008 4.008 4.141 -0.133 RESID 265 (R): C 177.611 177.611 178.321 -0.710 RESID 265 (R): CA 58.705 58.705 58.079 0.626 RESID 265 (R): CB 29.649 29.649 29.939 -0.290 RESID 265 (R): H 7.613 7.613 7.614 -0.001 RESID 266 (L): N 118.172 118.172 120.906 -2.734 RESID 266 (L): HA 4.151 4.151 4.249 -0.098 RESID 266 (L): C 177.987 177.987 178.190 -0.203 RESID 266 (L): CA 55.784 55.784 57.456 -1.672 RESID 266 (L): CB 42.058 42.058 42.206 -0.149 RESID 266 (L): H 7.448 7.448 7.840 -0.392 RESID 267 (M): N 118.663 118.663 114.265 4.398 RESID 267 (M): HA 4.260 4.260 4.433 -0.173 RESID 267 (M): C 176.117 176.117 176.310 -0.193 RESID 267 (M): CA 56.508 56.508 56.073 0.435 RESID 267 (M): CB 33.128 33.128 32.152 0.976 RESID 267 (M): H 7.533 7.533 7.722 -0.189 RESID 268 (K): N 121.144 121.144 119.366 1.778 RESID 268 (K): HA 4.193 4.193 4.661 -0.468 RESID 268 (K): C 176.567 176.567 175.120 1.447 RESID 268 (K): CA 56.833 56.833 56.398 0.435 RESID 268 (K): CB 32.668 32.668 35.132 -2.464 RESID 268 (K): H 7.916 7.916 7.596 0.320 RESID 269 (D): N 120.926 120.926 118.289 2.637 RESID 269 (D): HA 4.581 4.581 4.748 -0.167 RESID 269 (D): C 176.667 176.667 174.558 2.109 RESID 269 (D): CA 54.651 54.651 53.974 0.677 RESID 269 (D): CB 41.107 41.107 43.115 -2.008 RESID 269 (D): H 8.283 8.283 8.451 -0.168 RESID 270 (T): N 113.294 113.294 115.390 -2.096 RESID 270 (T): HA 4.288 4.288 4.463 -0.175 RESID 270 (T): CA 62.027 62.027 61.634 0.393 RESID 270 (T): CB 69.710 69.710 68.406 1.304 RESID 270 (T): H 7.980 7.980 8.496 -0.516 RESID 271 (C): N 120.933 120.933 122.130 -1.197 RESID 271 (C): HA 4.434 4.434 4.691 -0.257 RESID 271 (C): C 174.322 174.322 174.606 -0.284 RESID 271 (C): CA 58.750 58.750 58.577 0.173 RESID 271 (C): CB 27.795 27.795 27.793 0.002 RESID 271 (C): H 8.265 8.265 7.904 0.361 RESID 272 (N): N 121.377 121.377 120.954 0.423 RESID 272 (N): HA 4.760 4.760 4.526 0.234 RESID 272 (N): C 175.301 175.301 175.145 0.156 RESID 272 (N): CA 53.361 53.361 53.689 -0.328 RESID 272 (N): CB 38.863 38.863 37.177 1.686 RESID 272 (N): H 8.464 8.464 7.910 0.554 RESID 273 (T): N 113.682 113.682 114.979 -1.297 RESID 273 (T): HA 4.292 4.292 3.984 0.308 RESID 273 (T): C 174.231 174.231 174.287 -0.056 RESID 273 (T): CA 61.759 61.759 62.922 -1.163 RESID 273 (T): CB 69.779 69.779 66.696 3.083 RESID 273 (T): H 8.067 8.067 8.295 -0.228 N HA C CA CB H RESID 222 (N): -1.118 0.126 0.332 -0.439 0.510 -0.342 RESID 223 (H): 2.373 0.088 0.076 -0.714 -0.857 0.369 RESID 224 (V): -5.115 0.023 -0.023 0.292 -1.031 -0.166 RESID 225 (G): -6.562 ----- 1.385 -0.449 ----- -0.318 RESID 226 (K): 1.858 -0.146 2.019 1.331 -1.848 0.819 RESID 227 (Y): 4.244 0.181 0.991 -1.050 0.401 -0.111 RESID 228 (T): -0.741 0.084 ----- 0.636 -0.932 0.572 RESID 229 (P): ----- -0.009 0.876 0.592 -0.482 ----- RESID 230 (E): -0.987 -0.101 0.739 0.584 -0.629 -0.147 RESID 231 (E): 3.286 -0.243 -0.729 0.513 2.072 -0.025 RESID 232 (I): -0.035 -0.178 0.000 -1.333 -1.470 0.742 RESID 233 (E): -0.355 -0.087 0.447 0.247 0.092 0.058 RESID 234 (K): 0.054 -0.148 -0.408 0.636 -0.131 -0.197 RESID 235 (L): 2.676 -0.239 -1.008 -0.028 0.103 0.948 RESID 236 (K): -0.878 -0.203 0.817 0.564 0.248 -0.205 RESID 237 (E): -2.217 -0.063 0.849 -0.314 0.010 -0.359 RESID 238 (L): 2.302 -0.136 -0.027 0.038 1.612 0.921 RESID 239 (R): 0.341 0.169 1.294 -0.724 -0.095 0.954 RESID 240 (I): 1.703 -0.114 -0.118 0.393 -0.143 -0.280 RESID 241 (K): -0.188 -0.280 0.441 0.693 0.841 -0.328 RESID 242 (H): -1.741 -0.043 0.874 -0.040 -1.437 0.495 RESID 243 (G): 2.672 ----- -1.650 0.349 ----- -0.477 RESID 244 (N): 0.024 -1.123 -0.488 -1.375 -2.013 -0.121 RESID 245 (D): -5.742 -0.216 -0.045 -3.234 -0.971 -0.548 RESID 246 (W): 1.566 0.098 0.313 -2.429 1.010 -0.687 RESID 247 (A): -2.101 0.007 1.174 0.162 -0.017 -0.024 RESID 248 (T): 2.079 -0.272 0.040 -0.679 -0.936 -0.185 RESID 249 (I): -0.131 -0.312 -0.782 0.945 0.868 0.118 RESID 250 (G): -0.171 ----- 1.036 1.287 ----- 0.632 RESID 251 (A): -0.934 0.112 0.951 0.237 -0.744 0.057 RESID 252 (A): -0.707 -0.019 -0.125 0.179 0.347 -0.192 RESID 253 (L): -1.894 0.073 -1.128 -1.052 1.496 -0.185 RESID 254 (G): 4.144 ----- -0.477 1.305 ----- 0.360 RESID 255 (R): -1.597 -0.226 -0.436 -0.418 4.543 0.300 RESID 256 (S): 0.289 -0.471 -0.372 0.343 -0.070 -0.103 RESID 257 (A): -5.563 -0.401 -0.413 -0.325 -0.407 -0.006 RESID 258 (S): -2.478 -0.520 -0.694 0.399 -0.150 -0.258 RESID 259 (S): -0.369 -0.193 1.145 -0.712 0.478 -0.391 RESID 260 (V): -1.973 0.117 0.223 -0.229 0.236 -0.214 RESID 261 (K): 2.523 -0.660 1.045 0.237 0.593 0.134 RESID 262 (D): -0.659 -0.147 -0.139 -0.110 -0.388 -0.186 RESID 263 (R): -0.044 -0.170 0.970 -1.153 -0.474 0.183 RESID 264 (C): -1.422 -0.063 0.730 1.773 0.436 0.125 RESID 265 (R): 2.416 -0.133 -0.710 0.626 -0.290 -0.001 RESID 266 (L): -2.734 -0.098 -0.203 -1.672 -0.149 -0.392 RESID 267 (M): 4.398 -0.173 -0.193 0.435 0.976 -0.189 RESID 268 (K): 1.778 -0.468 1.447 0.435 -2.464 0.320 RESID 269 (D): 2.637 -0.167 2.109 0.677 -2.008 -0.168 RESID 270 (T): -2.096 -0.175 ----- 0.393 1.304 -0.516 RESID 271 (C): -1.197 -0.257 -0.284 0.173 0.002 0.361 RESID 272 (N): 0.423 0.234 0.156 -0.328 1.686 0.554 RESID 273 (T): -1.297 0.308 -0.056 -1.163 3.083 -0.228 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 52 Average Difference: 0.217 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 57 Average Difference: 0.114 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 51 Average Difference: -0.245 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 53 Average Difference: 0.057 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 49 Average Difference: -0.031 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 52 Average Difference: -0.025 +/- 0.407 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 120.372 0.569 RESID 221 (R): HA 4.161 4.161 4.377 -0.216 RESID 221 (R): C 176.038 176.038 175.702 0.336 RESID 221 (R): CA 56.257 56.257 56.110 0.147 RESID 221 (R): CB 30.310 30.310 31.313 -1.003 RESID 221 (R): H 8.226 8.226 8.434 -0.208 RESID 222 (N): N 118.424 118.424 114.984 3.440 RESID 222 (N): HA 4.566 4.566 4.831 -0.265 RESID 222 (N): C 174.960 174.960 172.960 2.000 RESID 222 (N): CA 53.207 53.207 53.254 -0.047 RESID 222 (N): CB 38.833 38.833 40.444 -1.611 RESID 222 (N): H 8.273 8.273 7.887 0.386 RESID 223 (H): N 119.384 119.384 119.819 -0.435 RESID 223 (H): HA 4.603 4.603 4.843 -0.240 RESID 223 (H): C 174.450 174.450 175.155 -0.705 RESID 223 (H): CA 55.691 55.691 55.251 0.440 RESID 223 (H): CB 29.526 29.526 32.917 -3.391 RESID 223 (H): H 8.325 8.325 8.664 -0.339 RESID 224 (V): N 118.970 118.970 123.423 -4.453 RESID 224 (V): HA 4.203 4.203 3.908 0.295 RESID 224 (V): C 176.317 176.317 177.036 -0.719 RESID 224 (V): CA 61.706 61.706 63.806 -2.100 RESID 224 (V): CB 33.110 33.110 32.097 1.013 RESID 224 (V): H 8.049 8.049 8.517 -0.468 RESID 225 (G): N 111.088 111.088 114.326 -3.238 RESID 225 (G): C 174.612 174.612 174.183 0.429 RESID 225 (G): CA 44.748 44.748 45.023 -0.275 RESID 225 (G): H 8.389 8.389 8.754 -0.365 RESID 226 (K): N 121.986 121.986 119.312 2.674 RESID 226 (K): HA 4.269 4.269 4.812 -0.543 RESID 226 (K): C 176.694 176.694 175.715 0.979 RESID 226 (K): CA 56.709 56.709 54.274 2.435 RESID 226 (K): CB 32.877 32.877 35.261 -2.384 RESID 226 (K): H 8.264 8.264 7.743 0.521 RESID 227 (Y): N 124.429 124.429 119.691 4.738 RESID 227 (Y): HA 4.644 4.644 4.835 -0.191 RESID 227 (Y): C 177.169 177.169 177.313 -0.144 RESID 227 (Y): CA 57.487 57.487 58.211 -0.724 RESID 227 (Y): CB 39.092 39.092 39.562 -0.470 RESID 227 (Y): H 8.690 8.690 8.791 -0.101 RESID 228 (T): N 116.314 116.314 113.894 2.420 RESID 228 (T): HA 4.595 4.595 4.767 -0.172 RESID 228 (T): CA 59.910 59.910 58.959 0.951 RESID 228 (T): CB 68.384 68.384 69.350 -0.966 RESID 228 (T): H 8.940 8.940 8.652 0.288 RESID 229 (P): HA 4.173 4.173 4.210 -0.037 RESID 229 (P): C 179.618 179.618 178.321 1.297 RESID 229 (P): CA 65.953 65.953 65.464 0.489 RESID 229 (P): CB 31.560 31.560 31.530 0.029 RESID 230 (E): N 117.353 117.353 119.275 -1.922 RESID 230 (E): HA 4.006 4.006 3.995 0.011 RESID 230 (E): C 179.476 179.476 178.306 1.170 RESID 230 (E): CA 60.142 60.142 59.739 0.403 RESID 230 (E): CB 28.815 28.815 29.079 -0.265 RESID 230 (E): H 8.716 8.716 8.801 -0.085 RESID 231 (E): N 121.999 121.999 118.626 3.373 RESID 231 (E): HA 3.881 3.881 4.171 -0.290 RESID 231 (E): C 178.668 178.668 179.431 -0.763 RESID 231 (E): CA 59.787 59.787 58.955 0.832 RESID 231 (E): CB 31.322 31.322 29.730 1.592 RESID 231 (E): H 7.915 7.915 7.865 0.050 RESID 232 (I): N 119.786 119.786 120.460 -0.674 RESID 232 (I): HA 3.656 3.656 3.729 -0.073 RESID 232 (I): C 178.076 178.076 177.620 0.456 RESID 232 (I): CA 63.626 63.626 65.023 -1.397 RESID 232 (I): CB 36.254 36.254 37.752 -1.498 RESID 232 (I): H 8.244 8.244 7.517 0.727 RESID 233 (E): N 119.087 119.087 120.171 -1.084 RESID 233 (E): HA 3.971 3.971 3.836 0.135 RESID 233 (E): C 179.542 179.542 178.663 0.879 RESID 233 (E): CA 59.405 59.405 59.865 -0.460 RESID 233 (E): CB 29.069 29.069 29.672 -0.603 RESID 233 (E): H 7.809 7.809 7.936 -0.127 RESID 234 (K): N 120.353 120.353 119.645 0.708 RESID 234 (K): HA 4.100 4.100 4.099 0.001 RESID 234 (K): C 178.477 178.477 179.053 -0.576 RESID 234 (K): CA 58.930 58.930 58.818 0.112 RESID 234 (K): CB 32.032 32.032 32.123 -0.091 RESID 234 (K): H 7.837 7.837 8.012 -0.175 RESID 235 (L): N 121.673 121.673 118.248 3.425 RESID 235 (L): HA 3.953 3.953 4.100 -0.147 RESID 235 (L): C 177.873 177.873 178.903 -1.030 RESID 235 (L): CA 58.508 58.508 58.467 0.041 RESID 235 (L): CB 41.722 41.722 41.509 0.213 RESID 235 (L): H 8.869 8.869 7.932 0.937 RESID 236 (K): N 117.579 117.579 119.397 -1.818 RESID 236 (K): HA 3.825 3.825 4.006 -0.181 RESID 236 (K): C 179.525 179.525 179.166 0.359 RESID 236 (K): CA 60.457 60.457 60.147 0.310 RESID 236 (K): CB 32.362 32.362 32.154 0.208 RESID 236 (K): H 7.983 7.983 7.882 0.101 RESID 237 (E): N 118.826 118.826 119.688 -0.862 RESID 237 (E): HA 4.001 4.001 4.119 -0.118 RESID 237 (E): C 179.829 179.829 179.250 0.579 RESID 237 (E): CA 59.141 59.141 58.792 0.349 RESID 237 (E): CB 29.644 29.644 29.369 0.275 RESID 237 (E): H 7.415 7.415 7.860 -0.445 RESID 238 (L): N 121.001 121.001 119.202 1.799 RESID 238 (L): HA 4.045 4.045 4.225 -0.180 RESID 238 (L): C 178.887 178.887 179.206 -0.319 RESID 238 (L): CA 57.609 57.609 57.564 0.045 RESID 238 (L): CB 43.211 43.211 41.524 1.687 RESID 238 (L): H 8.869 8.869 8.538 0.331 RESID 239 (R): N 120.265 120.265 120.353 -0.088 RESID 239 (R): HA 4.039 4.039 4.047 -0.008 RESID 239 (R): C 179.553 179.553 178.393 1.160 RESID 239 (R): CA 58.350 58.350 58.964 -0.614 RESID 239 (R): CB 29.602 29.602 29.996 -0.394 RESID 239 (R): H 8.601 8.601 7.704 0.897 RESID 240 (I): N 120.732 120.732 119.552 1.180 RESID 240 (I): HA 3.636 3.636 3.724 -0.088 RESID 240 (I): C 177.912 177.912 177.874 0.038 RESID 240 (I): CA 64.634 64.634 64.271 0.363 RESID 240 (I): CB 37.720 37.720 37.930 -0.210 RESID 240 (I): H 7.318 7.318 7.707 -0.389 RESID 241 (K): N 118.054 118.054 119.716 -1.662 RESID 241 (K): HA 3.851 3.851 4.113 -0.262 RESID 241 (K): C 178.182 178.182 178.176 0.006 RESID 241 (K): CA 58.773 58.773 58.448 0.325 RESID 241 (K): CB 33.660 33.660 32.685 0.974 RESID 241 (K): H 7.278 7.278 7.747 -0.469 RESID 242 (H): N 112.806 112.806 113.517 -0.711 RESID 242 (H): HA 4.718 4.718 4.622 0.096 RESID 242 (H): C 176.603 176.603 176.318 0.285 RESID 242 (H): CA 55.771 55.771 57.427 -1.656 RESID 242 (H): CB 30.989 30.989 32.162 -1.173 RESID 242 (H): H 8.506 8.506 7.965 0.541 RESID 243 (G): N 112.851 112.851 107.231 5.620 RESID 243 (G): C 173.136 173.136 173.937 -0.801 RESID 243 (G): CA 47.430 47.430 45.136 2.294 RESID 243 (G): H 7.947 7.947 7.806 0.141 RESID 244 (N): N 122.725 122.725 122.116 0.609 RESID 244 (N): HA 3.293 3.293 4.482 -1.189 RESID 244 (N): C 174.414 174.414 175.384 -0.970 RESID 244 (N): CA 50.881 50.881 53.721 -2.840 RESID 244 (N): CB 36.807 36.807 38.596 -1.790 RESID 244 (N): H 8.054 8.054 8.636 -0.582 RESID 245 (D): N 118.293 118.293 120.694 -2.401 RESID 245 (D): HA 4.502 4.502 4.605 -0.103 RESID 245 (D): C 175.971 175.971 175.833 0.138 RESID 245 (D): CA 51.486 51.486 54.666 -3.180 RESID 245 (D): CB 38.080 38.080 38.434 -0.354 RESID 245 (D): H 7.120 7.120 8.041 -0.921 RESID 246 (W): N 124.302 124.302 122.582 1.720 RESID 246 (W): HA 4.301 4.301 4.200 0.101 RESID 246 (W): C 178.225 178.225 177.940 0.285 RESID 246 (W): CA 58.571 58.571 61.284 -2.713 RESID 246 (W): CB 30.089 30.089 29.229 0.860 RESID 246 (W): H 7.354 7.354 8.230 -0.876 RESID 247 (A): N 119.132 119.132 121.056 -1.924 RESID 247 (A): HA 4.087 4.087 4.039 0.048 RESID 247 (A): C 180.701 180.701 179.457 1.244 RESID 247 (A): CA 55.270 55.270 55.489 -0.218 RESID 247 (A): CB 18.033 18.033 17.829 0.204 RESID 247 (A): H 8.549 8.549 8.730 -0.181 RESID 248 (T): N 118.584 118.584 115.947 2.637 RESID 248 (T): HA 3.696 3.696 3.998 -0.301 RESID 248 (T): C 176.513 176.513 176.675 -0.162 RESID 248 (T): CA 65.992 65.992 66.268 -0.276 RESID 248 (T): CB 67.443 67.443 68.274 -0.831 RESID 248 (T): H 7.273 7.273 7.372 -0.099 RESID 249 (I): N 122.044 122.044 122.098 -0.054 RESID 249 (I): HA 3.322 3.322 3.567 -0.245 RESID 249 (I): C 177.215 177.215 178.007 -0.792 RESID 249 (I): CA 66.362 66.362 65.412 0.950 RESID 249 (I): CB 38.484 38.484 37.538 0.946 RESID 249 (I): H 7.771 7.771 7.958 -0.187 RESID 250 (G): N 106.132 106.132 106.475 -0.343 RESID 250 (G): C 176.626 176.626 175.404 1.222 RESID 250 (G): CA 48.401 48.401 47.039 1.362 RESID 250 (G): H 8.973 8.973 8.351 0.622 RESID 251 (A): N 123.692 123.692 124.140 -0.448 RESID 251 (A): HA 4.111 4.111 3.986 0.125 RESID 251 (A): C 180.241 180.241 179.316 0.925 RESID 251 (A): CA 55.050 55.050 54.796 0.254 RESID 251 (A): CB 17.749 17.749 18.466 -0.717 RESID 251 (A): H 7.895 7.895 7.785 0.110 RESID 252 (A): N 119.434 119.434 120.244 -0.810 RESID 252 (A): HA 4.120 4.120 4.132 -0.012 RESID 252 (A): C 179.120 179.120 179.190 -0.070 RESID 252 (A): CA 54.361 54.361 54.273 0.088 RESID 252 (A): CB 19.017 19.017 18.634 0.383 RESID 252 (A): H 7.479 7.479 7.684 -0.205 RESID 253 (L): N 116.101 116.101 115.789 0.312 RESID 253 (L): HA 4.348 4.348 4.342 0.006 RESID 253 (L): C 177.095 177.095 177.808 -0.713 RESID 253 (L): CA 54.491 54.491 55.270 -0.779 RESID 253 (L): CB 44.174 44.174 42.636 1.538 RESID 253 (L): H 7.572 7.572 7.604 -0.032 RESID 254 (G): N 109.956 109.956 105.216 4.740 RESID 254 (G): C 174.170 174.170 174.887 -0.717 RESID 254 (G): CA 46.657 46.657 45.409 1.248 RESID 254 (G): H 8.062 8.062 7.730 0.332 RESID 255 (R): N 118.180 118.180 119.484 -1.304 RESID 255 (R): HA 4.624 4.624 4.647 -0.023 RESID 255 (R): C 175.364 175.364 175.795 -0.431 RESID 255 (R): CA 53.082 53.082 53.466 -0.384 RESID 255 (R): CB 36.367 36.367 31.832 4.535 RESID 255 (R): H 8.225 8.225 7.752 0.473 RESID 256 (S): N 116.617 116.617 115.541 1.076 RESID 256 (S): HA 4.227 4.227 4.478 -0.251 RESID 256 (S): C 174.661 174.661 175.859 -1.198 RESID 256 (S): CA 57.506 57.506 57.896 -0.390 RESID 256 (S): CB 64.352 64.352 64.075 0.277 RESID 256 (S): H 8.651 8.651 8.687 -0.036 RESID 257 (A): N 124.414 124.414 132.442 -8.028 RESID 257 (A): HA 3.943 3.943 4.185 -0.242 RESID 257 (A): C 179.474 179.474 179.513 -0.039 RESID 257 (A): CA 55.005 55.005 54.819 0.186 RESID 257 (A): CB 18.257 18.257 18.630 -0.373 RESID 257 (A): H 8.824 8.824 9.076 -0.252 RESID 258 (S): N 110.584 110.584 112.755 -2.171 RESID 258 (S): HA 3.806 3.806 4.168 -0.362 RESID 258 (S): C 175.928 175.928 176.439 -0.511 RESID 258 (S): CA 61.159 61.159 61.199 -0.040 RESID 258 (S): CB 62.312 62.312 62.477 -0.165 RESID 258 (S): H 8.195 8.195 7.892 0.303 RESID 259 (S): N 116.998 116.998 117.499 -0.501 RESID 259 (S): HA 4.138 4.138 4.247 -0.109 RESID 259 (S): C 177.886 177.886 176.534 1.352 RESID 259 (S): CA 60.594 60.594 61.116 -0.522 RESID 259 (S): CB 63.387 63.387 62.963 0.424 RESID 259 (S): H 7.720 7.720 7.504 0.216 RESID 260 (V): N 117.259 117.259 118.324 -1.065 RESID 260 (V): HA 3.832 3.832 3.714 0.118 RESID 260 (V): C 177.318 177.318 177.239 0.079 RESID 260 (V): CA 65.446 65.446 65.831 -0.385 RESID 260 (V): CB 31.553 31.553 31.542 0.011 RESID 260 (V): H 7.777 7.777 7.852 -0.075 RESID 261 (K): N 122.802 122.802 120.654 2.148 RESID 261 (K): HA 2.098 2.098 2.581 -0.483 RESID 261 (K): C 178.900 178.900 178.188 0.712 RESID 261 (K): CA 59.512 59.512 59.160 0.352 RESID 261 (K): CB 31.981 31.981 31.619 0.362 RESID 261 (K): H 7.665 7.665 7.594 0.071 RESID 262 (D): N 118.174 118.174 118.646 -0.472 RESID 262 (D): HA 4.117 4.117 4.342 -0.225 RESID 262 (D): C 178.460 178.460 178.806 -0.346 RESID 262 (D): CA 56.963 56.963 57.032 -0.069 RESID 262 (D): CB 40.445 40.445 40.454 -0.009 RESID 262 (D): H 7.713 7.713 8.125 -0.412 RESID 263 (R): N 119.771 119.771 120.732 -0.961 RESID 263 (R): HA 3.955 3.955 4.019 -0.064 RESID 263 (R): C 179.188 179.188 177.511 1.677 RESID 263 (R): CA 56.855 56.855 58.796 -1.941 RESID 263 (R): CB 29.013 29.013 29.771 -0.758 RESID 263 (R): H 8.010 8.010 7.933 0.077 RESID 264 (C): N 116.472 116.472 115.964 0.508 RESID 264 (C): HA 4.178 4.178 4.327 -0.149 RESID 264 (C): C 176.746 176.746 176.989 -0.243 RESID 264 (C): CA 63.130 63.130 60.125 3.005 RESID 264 (C): CB 27.294 27.294 27.238 0.056 RESID 264 (C): H 7.987 7.987 7.731 0.256 RESID 265 (R): N 121.561 121.561 120.203 1.358 RESID 265 (R): HA 4.008 4.008 4.146 -0.138 RESID 265 (R): C 177.611 177.611 177.757 -0.146 RESID 265 (R): CA 58.705 58.705 58.433 0.272 RESID 265 (R): CB 29.649 29.649 30.321 -0.672 RESID 265 (R): H 7.613 7.613 7.789 -0.176 RESID 266 (L): N 118.172 118.172 119.389 -1.217 RESID 266 (L): HA 4.151 4.151 4.159 -0.008 RESID 266 (L): C 177.987 177.987 178.259 -0.272 RESID 266 (L): CA 55.784 55.784 56.628 -0.844 RESID 266 (L): CB 42.058 42.058 42.410 -0.352 RESID 266 (L): H 7.448 7.448 7.769 -0.321 RESID 267 (M): N 118.663 118.663 115.537 3.126 RESID 267 (M): HA 4.260 4.260 4.039 0.221 RESID 267 (M): C 176.117 176.117 176.496 -0.379 RESID 267 (M): CA 56.508 56.508 57.966 -1.458 RESID 267 (M): CB 33.128 33.128 30.424 2.704 RESID 267 (M): H 7.533 7.533 7.965 -0.432 RESID 268 (K): N 121.144 121.144 120.479 0.665 RESID 268 (K): HA 4.193 4.193 4.004 0.189 RESID 268 (K): C 176.567 176.567 176.993 -0.426 RESID 268 (K): CA 56.833 56.833 58.691 -1.858 RESID 268 (K): CB 32.668 32.668 32.670 -0.002 RESID 268 (K): H 7.916 7.916 7.872 0.044 RESID 269 (D): N 120.926 120.926 113.915 7.011 RESID 269 (D): HA 4.581 4.581 4.398 0.183 RESID 269 (D): C 176.667 176.667 177.110 -0.443 RESID 269 (D): CA 54.651 54.651 55.789 -1.138 RESID 269 (D): CB 41.107 41.107 40.274 0.833 RESID 269 (D): H 8.283 8.283 8.323 -0.040 RESID 270 (T): N 113.294 113.294 111.325 1.969 RESID 270 (T): HA 4.288 4.288 4.138 0.150 RESID 270 (T): CA 62.027 62.027 64.201 -2.174 RESID 270 (T): CB 69.710 69.710 68.873 0.837 RESID 270 (T): H 7.980 7.980 7.907 0.073 RESID 271 (C): N 120.933 120.933 122.322 -1.389 RESID 271 (C): HA 4.434 4.434 4.651 -0.217 RESID 271 (C): C 174.322 174.322 173.438 0.884 RESID 271 (C): CA 58.750 58.750 57.894 0.856 RESID 271 (C): CB 27.795 27.795 27.634 0.161 RESID 271 (C): H 8.265 8.265 7.671 0.594 RESID 272 (N): N 121.377 121.377 123.826 -2.449 RESID 272 (N): HA 4.760 4.760 4.960 -0.200 RESID 272 (N): C 175.301 175.301 175.671 -0.370 RESID 272 (N): CA 53.361 53.361 52.935 0.426 RESID 272 (N): CB 38.863 38.863 38.049 0.814 RESID 272 (N): H 8.464 8.464 8.139 0.325 RESID 273 (T): N 113.682 113.682 120.249 -6.567 RESID 273 (T): HA 4.292 4.292 4.487 -0.195 RESID 273 (T): C 174.231 174.231 174.996 -0.765 RESID 273 (T): CA 61.759 61.759 62.217 -0.458 RESID 273 (T): CB 69.779 69.779 69.933 -0.154 RESID 273 (T): H 8.067 8.067 8.300 -0.233 N HA C CA CB H RESID 222 (N): 3.440 -0.265 2.000 -0.047 -1.611 0.386 RESID 223 (H): -0.435 -0.240 -0.705 0.440 -3.391 -0.339 RESID 224 (V): -4.453 0.295 -0.719 -2.100 1.013 -0.468 RESID 225 (G): -3.238 ----- 0.429 -0.275 ----- -0.365 RESID 226 (K): 2.674 -0.543 0.979 2.435 -2.384 0.521 RESID 227 (Y): 4.738 -0.191 -0.144 -0.724 -0.470 -0.101 RESID 228 (T): 2.420 -0.172 ----- 0.951 -0.966 0.288 RESID 229 (P): ----- -0.037 1.297 0.489 0.029 ----- RESID 230 (E): -1.922 0.011 1.170 0.403 -0.265 -0.085 RESID 231 (E): 3.373 -0.290 -0.763 0.832 1.592 0.050 RESID 232 (I): -0.674 -0.073 0.456 -1.397 -1.498 0.727 RESID 233 (E): -1.084 0.135 0.879 -0.460 -0.603 -0.127 RESID 234 (K): 0.708 0.001 -0.576 0.112 -0.091 -0.175 RESID 235 (L): 3.425 -0.147 -1.030 0.041 0.213 0.937 RESID 236 (K): -1.818 -0.181 0.359 0.310 0.208 0.101 RESID 237 (E): -0.862 -0.118 0.579 0.349 0.275 -0.445 RESID 238 (L): 1.799 -0.180 -0.319 0.045 1.687 0.331 RESID 239 (R): -0.088 -0.008 1.160 -0.614 -0.394 0.897 RESID 240 (I): 1.180 -0.088 0.038 0.363 -0.210 -0.389 RESID 241 (K): -1.662 -0.262 0.006 0.325 0.974 -0.469 RESID 242 (H): -0.711 0.096 0.285 -1.656 -1.173 0.541 RESID 243 (G): 5.620 ----- -0.801 2.294 ----- 0.141 RESID 244 (N): 0.609 -1.189 -0.970 -2.840 -1.790 -0.582 RESID 245 (D): -2.401 -0.103 0.138 -3.180 -0.354 -0.921 RESID 246 (W): 1.720 0.101 0.285 -2.713 0.860 -0.876 RESID 247 (A): -1.924 0.048 1.244 -0.218 0.204 -0.181 RESID 248 (T): 2.637 -0.301 -0.162 -0.276 -0.831 -0.099 RESID 249 (I): -0.054 -0.245 -0.792 0.950 0.946 -0.187 RESID 250 (G): -0.343 ----- 1.222 1.362 ----- 0.622 RESID 251 (A): -0.448 0.125 0.925 0.254 -0.717 0.110 RESID 252 (A): -0.810 -0.012 -0.070 0.088 0.383 -0.205 RESID 253 (L): 0.312 0.006 -0.713 -0.779 1.538 -0.032 RESID 254 (G): 4.740 ----- -0.717 1.248 ----- 0.332 RESID 255 (R): -1.304 -0.023 -0.431 -0.384 4.535 0.473 RESID 256 (S): 1.076 -0.251 -1.198 -0.390 0.277 -0.036 RESID 257 (A): -8.028 -0.242 -0.039 0.186 -0.373 -0.252 RESID 258 (S): -2.171 -0.362 -0.511 -0.040 -0.165 0.303 RESID 259 (S): -0.501 -0.109 1.352 -0.522 0.424 0.216 RESID 260 (V): -1.065 0.118 0.079 -0.385 0.011 -0.075 RESID 261 (K): 2.148 -0.483 0.712 0.352 0.362 0.071 RESID 262 (D): -0.472 -0.225 -0.346 -0.069 -0.009 -0.412 RESID 263 (R): -0.961 -0.064 1.677 -1.941 -0.758 0.077 RESID 264 (C): 0.508 -0.149 -0.243 3.005 0.056 0.256 RESID 265 (R): 1.358 -0.138 -0.146 0.272 -0.672 -0.176 RESID 266 (L): -1.217 -0.008 -0.272 -0.844 -0.352 -0.321 RESID 267 (M): 3.126 0.221 -0.379 -1.458 2.704 -0.432 RESID 268 (K): 0.665 0.189 -0.426 -1.858 -0.002 0.044 RESID 269 (D): 7.011 0.183 -0.443 -1.138 0.833 -0.040 RESID 270 (T): 1.969 0.150 ----- -2.174 0.837 0.073 RESID 271 (C): -1.389 -0.217 0.884 0.856 0.161 0.594 RESID 272 (N): -2.449 -0.200 -0.370 0.426 0.814 0.325 RESID 273 (T): -6.567 -0.195 -0.765 -0.458 -0.154 -0.233 DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 52 Average Difference: -0.169 +/- 2.763 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 57 Average Difference: 0.092 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.778 ppm Count: 51 Average Difference: -0.087 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 53 Average Difference: 0.196 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 49 Average Difference: -0.014 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 52 Average Difference: -0.004 +/- 0.406 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 120.956 -0.015 RESID 221 (R): HA 4.161 4.161 4.338 -0.177 RESID 221 (R): C 176.038 176.038 176.021 0.017 RESID 221 (R): CA 56.257 56.257 55.889 0.368 RESID 221 (R): CB 30.310 30.310 30.626 -0.316 RESID 221 (R): H 8.226 8.226 8.329 -0.103 RESID 222 (N): N 118.424 118.424 119.254 -0.830 RESID 222 (N): HA 4.566 4.566 4.627 -0.061 RESID 222 (N): C 174.960 174.960 174.669 0.291 RESID 222 (N): CA 53.207 53.207 53.268 -0.061 RESID 222 (N): CB 38.833 38.833 38.706 0.127 RESID 222 (N): H 8.273 8.273 7.806 0.467 RESID 223 (H): N 119.384 119.384 122.162 -2.778 RESID 223 (H): HA 4.603 4.603 4.627 -0.024 RESID 223 (H): C 174.450 174.450 175.067 -0.617 RESID 223 (H): CA 55.691 55.691 56.202 -0.510 RESID 223 (H): CB 29.526 29.526 30.832 -1.306 RESID 223 (H): H 8.325 8.325 8.610 -0.285 RESID 224 (V): N 118.970 118.970 120.840 -1.870 RESID 224 (V): HA 4.203 4.203 5.007 -0.804 RESID 224 (V): C 176.317 176.317 174.990 1.327 RESID 224 (V): CA 61.706 61.706 60.678 1.028 RESID 224 (V): CB 33.110 33.110 34.103 -0.993 RESID 224 (V): H 8.049 8.049 8.293 -0.244 RESID 225 (G): N 111.088 111.088 110.556 0.532 RESID 225 (G): C 174.612 174.612 173.725 0.887 RESID 225 (G): CA 44.748 44.748 46.128 -1.380 RESID 225 (G): H 8.389 8.389 8.175 0.214 RESID 226 (K): N 121.986 121.986 120.706 1.280 RESID 226 (K): HA 4.269 4.269 4.347 -0.078 RESID 226 (K): C 176.694 176.694 176.261 0.433 RESID 226 (K): CA 56.709 56.709 56.340 0.369 RESID 226 (K): CB 32.877 32.877 32.546 0.331 RESID 226 (K): H 8.264 8.264 8.283 -0.019 RESID 227 (Y): N 124.429 124.429 119.041 5.388 RESID 227 (Y): HA 4.644 4.644 4.717 -0.073 RESID 227 (Y): C 177.169 177.169 174.995 2.174 RESID 227 (Y): CA 57.487 57.487 56.277 1.210 RESID 227 (Y): CB 39.092 39.092 40.096 -1.004 RESID 227 (Y): H 8.690 8.690 7.964 0.726 RESID 228 (T): N 116.314 116.314 115.294 1.020 RESID 228 (T): HA 4.595 4.595 4.716 -0.121 RESID 228 (T): CA 59.910 59.910 58.462 1.448 RESID 228 (T): CB 68.384 68.384 69.318 -0.934 RESID 228 (T): H 8.940 8.940 8.682 0.258 RESID 229 (P): HA 4.173 4.173 4.264 -0.091 RESID 229 (P): C 179.618 179.618 178.954 0.664 RESID 229 (P): CA 65.953 65.953 65.393 0.560 RESID 229 (P): CB 31.560 31.560 31.821 -0.261 RESID 230 (E): N 117.353 117.353 118.696 -1.343 RESID 230 (E): HA 4.006 4.006 4.057 -0.051 RESID 230 (E): C 179.476 179.476 179.117 0.359 RESID 230 (E): CA 60.142 60.142 59.876 0.266 RESID 230 (E): CB 28.815 28.815 29.221 -0.406 RESID 230 (E): H 8.716 8.716 8.880 -0.164 RESID 231 (E): N 121.999 121.999 118.955 3.044 RESID 231 (E): HA 3.881 3.881 4.134 -0.253 RESID 231 (E): C 178.668 178.668 179.301 -0.633 RESID 231 (E): CA 59.787 59.787 59.202 0.585 RESID 231 (E): CB 31.322 31.322 29.373 1.948 RESID 231 (E): H 7.915 7.915 7.611 0.304 RESID 232 (I): N 119.786 119.786 119.296 0.490 RESID 232 (I): HA 3.656 3.656 3.886 -0.230 RESID 232 (I): C 178.076 178.076 178.304 -0.228 RESID 232 (I): CA 63.626 63.626 64.538 -0.912 RESID 232 (I): CB 36.254 36.254 38.007 -1.753 RESID 232 (I): H 8.244 8.244 7.459 0.785 RESID 233 (E): N 119.087 119.087 119.626 -0.539 RESID 233 (E): HA 3.971 3.971 4.065 -0.094 RESID 233 (E): C 179.542 179.542 178.918 0.624 RESID 233 (E): CA 59.405 59.405 58.966 0.439 RESID 233 (E): CB 29.069 29.069 29.273 -0.204 RESID 233 (E): H 7.809 7.809 8.064 -0.255 RESID 234 (K): N 120.353 120.353 120.472 -0.119 RESID 234 (K): HA 4.100 4.100 4.177 -0.077 RESID 234 (K): C 178.477 178.477 178.911 -0.434 RESID 234 (K): CA 58.930 58.930 58.834 0.096 RESID 234 (K): CB 32.032 32.032 32.155 -0.123 RESID 234 (K): H 7.837 7.837 8.003 -0.166 RESID 235 (L): N 121.673 121.673 118.577 3.096 RESID 235 (L): HA 3.953 3.953 4.088 -0.135 RESID 235 (L): C 177.873 177.873 178.867 -0.994 RESID 235 (L): CA 58.508 58.508 58.387 0.121 RESID 235 (L): CB 41.722 41.722 41.499 0.223 RESID 235 (L): H 8.869 8.869 7.886 0.983 RESID 236 (K): N 117.579 117.579 119.286 -1.707 RESID 236 (K): HA 3.825 3.825 3.930 -0.105 RESID 236 (K): C 179.525 179.525 178.891 0.634 RESID 236 (K): CA 60.457 60.457 59.817 0.640 RESID 236 (K): CB 32.362 32.362 32.057 0.305 RESID 236 (K): H 7.983 7.983 8.040 -0.057 RESID 237 (E): N 118.826 118.826 120.914 -2.088 RESID 237 (E): HA 4.001 4.001 4.047 -0.046 RESID 237 (E): C 179.829 179.829 178.917 0.912 RESID 237 (E): CA 59.141 59.141 59.180 -0.039 RESID 237 (E): CB 29.644 29.644 29.305 0.339 RESID 237 (E): H 7.415 7.415 7.782 -0.367 RESID 238 (L): N 121.001 121.001 118.700 2.301 RESID 238 (L): HA 4.045 4.045 4.269 -0.224 RESID 238 (L): C 178.887 178.887 179.073 -0.186 RESID 238 (L): CA 57.609 57.609 57.432 0.177 RESID 238 (L): CB 43.211 43.211 41.479 1.732 RESID 238 (L): H 8.869 8.869 8.190 0.679 RESID 239 (R): N 120.265 120.265 120.764 -0.499 RESID 239 (R): HA 4.039 4.039 3.711 0.328 RESID 239 (R): C 179.553 179.553 178.851 0.702 RESID 239 (R): CA 58.350 58.350 59.489 -1.139 RESID 239 (R): CB 29.602 29.602 29.860 -0.258 RESID 239 (R): H 8.601 8.601 7.656 0.945 RESID 240 (I): N 120.732 120.732 118.183 2.549 RESID 240 (I): HA 3.636 3.636 3.732 -0.096 RESID 240 (I): C 177.912 177.912 177.325 0.587 RESID 240 (I): CA 64.634 64.634 64.055 0.579 RESID 240 (I): CB 37.720 37.720 37.887 -0.167 RESID 240 (I): H 7.318 7.318 7.587 -0.269 RESID 241 (K): N 118.054 118.054 118.587 -0.533 RESID 241 (K): HA 3.851 3.851 3.987 -0.136 RESID 241 (K): C 178.182 178.182 178.324 -0.142 RESID 241 (K): CA 58.773 58.773 58.770 0.003 RESID 241 (K): CB 33.660 33.660 32.665 0.995 RESID 241 (K): H 7.278 7.278 7.600 -0.322 RESID 242 (H): N 112.806 112.806 113.679 -0.873 RESID 242 (H): HA 4.718 4.718 4.567 0.151 RESID 242 (H): C 176.603 176.603 175.329 1.274 RESID 242 (H): CA 55.771 55.771 56.709 -0.938 RESID 242 (H): CB 30.989 30.989 31.322 -0.333 RESID 242 (H): H 8.506 8.506 7.889 0.617 RESID 243 (G): N 112.851 112.851 108.161 4.690 RESID 243 (G): C 173.136 173.136 174.313 -1.177 RESID 243 (G): CA 47.430 47.430 45.026 2.405 RESID 243 (G): H 7.947 7.947 7.794 0.153 RESID 244 (N): N 122.725 122.725 118.059 4.666 RESID 244 (N): HA 3.293 3.293 4.072 -0.779 RESID 244 (N): C 174.414 174.414 174.878 -0.464 RESID 244 (N): CA 50.881 50.881 54.842 -3.961 RESID 244 (N): CB 36.807 36.807 38.059 -1.252 RESID 244 (N): H 8.054 8.054 8.438 -0.384 RESID 245 (D): N 118.293 118.293 120.577 -2.284 RESID 245 (D): HA 4.502 4.502 4.686 -0.184 RESID 245 (D): C 175.971 175.971 176.222 -0.251 RESID 245 (D): CA 51.486 51.486 54.043 -2.557 RESID 245 (D): CB 38.080 38.080 38.904 -0.824 RESID 245 (D): H 7.120 7.120 8.327 -1.207 RESID 246 (W): N 124.302 124.302 122.196 2.106 RESID 246 (W): HA 4.301 4.301 4.148 0.153 RESID 246 (W): C 178.225 178.225 177.512 0.713 RESID 246 (W): CA 58.571 58.571 61.068 -2.497 RESID 246 (W): CB 30.089 30.089 29.065 1.024 RESID 246 (W): H 7.354 7.354 8.047 -0.693 RESID 247 (A): N 119.132 119.132 120.919 -1.787 RESID 247 (A): HA 4.087 4.087 4.102 -0.015 RESID 247 (A): C 180.701 180.701 179.654 1.047 RESID 247 (A): CA 55.270 55.270 55.204 0.066 RESID 247 (A): CB 18.033 18.033 18.005 0.028 RESID 247 (A): H 8.549 8.549 8.636 -0.087 RESID 248 (T): N 118.584 118.584 116.199 2.385 RESID 248 (T): HA 3.696 3.696 4.010 -0.314 RESID 248 (T): C 176.513 176.513 176.662 -0.149 RESID 248 (T): CA 65.992 65.992 66.165 -0.173 RESID 248 (T): CB 67.443 67.443 68.350 -0.907 RESID 248 (T): H 7.273 7.273 7.509 -0.236 RESID 249 (I): N 122.044 122.044 122.064 -0.020 RESID 249 (I): HA 3.322 3.322 3.502 -0.180 RESID 249 (I): C 177.215 177.215 177.924 -0.709 RESID 249 (I): CA 66.362 66.362 65.366 0.996 RESID 249 (I): CB 38.484 38.484 37.397 1.087 RESID 249 (I): H 7.771 7.771 8.058 -0.287 RESID 250 (G): N 106.132 106.132 106.836 -0.704 RESID 250 (G): C 176.626 176.626 175.468 1.158 RESID 250 (G): CA 48.401 48.401 47.197 1.204 RESID 250 (G): H 8.973 8.973 8.288 0.685 RESID 251 (A): N 123.692 123.692 124.286 -0.594 RESID 251 (A): HA 4.111 4.111 4.113 -0.002 RESID 251 (A): C 180.241 180.241 179.407 0.834 RESID 251 (A): CA 55.050 55.050 54.535 0.515 RESID 251 (A): CB 17.749 17.749 18.460 -0.711 RESID 251 (A): H 7.895 7.895 7.788 0.107 RESID 252 (A): N 119.434 119.434 120.947 -1.513 RESID 252 (A): HA 4.120 4.120 4.115 0.005 RESID 252 (A): C 179.120 179.120 179.231 -0.111 RESID 252 (A): CA 54.361 54.361 54.346 0.015 RESID 252 (A): CB 19.017 19.017 18.579 0.438 RESID 252 (A): H 7.479 7.479 7.603 -0.124 RESID 253 (L): N 116.101 116.101 115.983 0.118 RESID 253 (L): HA 4.348 4.348 4.238 0.110 RESID 253 (L): C 177.095 177.095 177.741 -0.646 RESID 253 (L): CA 54.491 54.491 55.327 -0.836 RESID 253 (L): CB 44.174 44.174 42.464 1.710 RESID 253 (L): H 7.572 7.572 7.589 -0.017 RESID 254 (G): N 109.956 109.956 104.711 5.245 RESID 254 (G): C 174.170 174.170 175.090 -0.920 RESID 254 (G): CA 46.657 46.657 45.370 1.287 RESID 254 (G): H 8.062 8.062 7.553 0.509 RESID 255 (R): N 118.180 118.180 120.565 -2.385 RESID 255 (R): HA 4.624 4.624 4.813 -0.189 RESID 255 (R): C 175.364 175.364 175.882 -0.518 RESID 255 (R): CA 53.082 53.082 53.534 -0.452 RESID 255 (R): CB 36.367 36.367 31.574 4.793 RESID 255 (R): H 8.225 8.225 7.838 0.387 RESID 256 (S): N 116.617 116.617 115.327 1.290 RESID 256 (S): HA 4.227 4.227 4.500 -0.273 RESID 256 (S): C 174.661 174.661 175.780 -1.119 RESID 256 (S): CA 57.506 57.506 57.974 -0.468 RESID 256 (S): CB 64.352 64.352 64.158 0.194 RESID 256 (S): H 8.651 8.651 8.059 0.592 RESID 257 (A): N 124.414 124.414 128.036 -3.622 RESID 257 (A): HA 3.943 3.943 4.339 -0.396 RESID 257 (A): C 179.474 179.474 179.396 0.078 RESID 257 (A): CA 55.005 55.005 55.036 -0.031 RESID 257 (A): CB 18.257 18.257 18.554 -0.297 RESID 257 (A): H 8.824 8.824 8.888 -0.064 RESID 258 (S): N 110.584 110.584 113.534 -2.950 RESID 258 (S): HA 3.806 3.806 4.134 -0.328 RESID 258 (S): C 175.928 175.928 176.647 -0.719 RESID 258 (S): CA 61.159 61.159 61.079 0.080 RESID 258 (S): CB 62.312 62.312 62.656 -0.344 RESID 258 (S): H 8.195 8.195 8.667 -0.472 RESID 259 (S): N 116.998 116.998 117.998 -1.000 RESID 259 (S): HA 4.138 4.138 4.284 -0.146 RESID 259 (S): C 177.886 177.886 176.677 1.209 RESID 259 (S): CA 60.594 60.594 60.885 -0.291 RESID 259 (S): CB 63.387 63.387 62.970 0.417 RESID 259 (S): H 7.720 7.720 8.204 -0.484 RESID 260 (V): N 117.259 117.259 118.308 -1.049 RESID 260 (V): HA 3.832 3.832 3.696 0.136 RESID 260 (V): C 177.318 177.318 177.344 -0.026 RESID 260 (V): CA 65.446 65.446 65.262 0.184 RESID 260 (V): CB 31.553 31.553 31.602 -0.050 RESID 260 (V): H 7.777 7.777 7.364 0.413 RESID 261 (K): N 122.802 122.802 120.438 2.364 RESID 261 (K): HA 2.098 2.098 2.959 -0.861 RESID 261 (K): C 178.900 178.900 178.161 0.739 RESID 261 (K): CA 59.512 59.512 59.496 0.016 RESID 261 (K): CB 31.981 31.981 31.680 0.301 RESID 261 (K): H 7.665 7.665 7.931 -0.266 RESID 262 (D): N 118.174 118.174 118.865 -0.691 RESID 262 (D): HA 4.117 4.117 4.315 -0.198 RESID 262 (D): C 178.460 178.460 178.564 -0.104 RESID 262 (D): CA 56.963 56.963 57.159 -0.196 RESID 262 (D): CB 40.445 40.445 40.882 -0.437 RESID 262 (D): H 7.713 7.713 7.878 -0.165 RESID 263 (R): N 119.771 119.771 120.028 -0.257 RESID 263 (R): HA 3.955 3.955 4.076 -0.121 RESID 263 (R): C 179.188 179.188 178.638 0.550 RESID 263 (R): CA 56.855 56.855 58.929 -2.074 RESID 263 (R): CB 29.013 29.013 29.761 -0.748 RESID 263 (R): H 8.010 8.010 7.949 0.061 RESID 264 (C): N 116.472 116.472 115.922 0.550 RESID 264 (C): HA 4.178 4.178 4.250 -0.071 RESID 264 (C): C 176.746 176.746 175.726 1.020 RESID 264 (C): CA 63.130 63.130 62.247 0.883 RESID 264 (C): CB 27.294 27.294 27.894 -0.600 RESID 264 (C): H 7.987 7.987 7.781 0.206 RESID 265 (R): N 121.561 121.561 120.197 1.364 RESID 265 (R): HA 4.008 4.008 4.093 -0.085 RESID 265 (R): C 177.611 177.611 177.682 -0.071 RESID 265 (R): CA 58.705 58.705 58.613 0.092 RESID 265 (R): CB 29.649 29.649 30.080 -0.431 RESID 265 (R): H 7.613 7.613 7.673 -0.060 RESID 266 (L): N 118.172 118.172 119.213 -1.041 RESID 266 (L): HA 4.151 4.151 4.187 -0.036 RESID 266 (L): C 177.987 177.987 177.631 0.356 RESID 266 (L): CA 55.784 55.784 56.467 -0.683 RESID 266 (L): CB 42.058 42.058 42.732 -0.674 RESID 266 (L): H 7.448 7.448 8.000 -0.552 RESID 267 (M): N 118.663 118.663 114.969 3.694 RESID 267 (M): HA 4.260 4.260 3.951 0.309 RESID 267 (M): C 176.117 176.117 174.918 1.199 RESID 267 (M): CA 56.508 56.508 57.735 -1.227 RESID 267 (M): CB 33.128 33.128 31.145 1.983 RESID 267 (M): H 7.533 7.533 7.815 -0.282 RESID 268 (K): N 121.144 121.144 122.712 -1.568 RESID 268 (K): HA 4.193 4.193 4.196 -0.003 RESID 268 (K): C 176.567 176.567 175.253 1.314 RESID 268 (K): CA 56.833 56.833 57.051 -0.218 RESID 268 (K): CB 32.668 32.668 32.378 0.290 RESID 268 (K): H 7.916 7.916 7.821 0.095 RESID 269 (D): N 120.926 120.926 124.333 -3.407 RESID 269 (D): HA 4.581 4.581 4.657 -0.075 RESID 269 (D): C 176.667 176.667 175.473 1.194 RESID 269 (D): CA 54.651 54.651 53.124 1.527 RESID 269 (D): CB 41.107 41.107 42.434 -1.327 RESID 269 (D): H 8.283 8.283 8.300 -0.017 RESID 270 (T): N 113.294 113.294 116.975 -3.681 RESID 270 (T): HA 4.288 4.288 4.464 -0.176 RESID 270 (T): CA 62.027 62.027 60.941 1.086 RESID 270 (T): CB 69.710 69.710 67.982 1.728 RESID 270 (T): H 7.980 7.980 8.516 -0.536 RESID 271 (C): N 120.933 120.933 125.946 -5.013 RESID 271 (C): HA 4.434 4.434 4.373 0.061 RESID 271 (C): C 174.322 174.322 173.594 0.728 RESID 271 (C): CA 58.750 58.750 57.079 1.671 RESID 271 (C): CB 27.795 27.795 25.069 2.726 RESID 271 (C): H 8.265 8.265 7.927 0.338 RESID 272 (N): N 121.377 121.377 123.481 -2.104 RESID 272 (N): HA 4.760 4.760 4.792 -0.032 RESID 272 (N): C 175.301 175.301 175.118 0.183 RESID 272 (N): CA 53.361 53.361 53.344 0.017 RESID 272 (N): CB 38.863 38.863 40.279 -1.416 RESID 272 (N): H 8.464 8.464 7.965 0.499 RESID 273 (T): N 113.682 113.682 119.208 -5.526 RESID 273 (T): HA 4.292 4.292 4.574 -0.282 RESID 273 (T): C 174.231 174.231 175.060 -0.829 RESID 273 (T): CA 61.759 61.759 62.076 -0.317 RESID 273 (T): CB 69.779 69.779 69.932 -0.153 RESID 273 (T): H 8.067 8.067 8.355 -0.288 N HA C CA CB H RESID 222 (N): -0.830 -0.061 0.291 -0.061 0.127 0.467 RESID 223 (H): -2.778 -0.024 -0.617 -0.510 -1.306 -0.285 RESID 224 (V): -1.870 -0.804 1.327 1.028 -0.993 -0.244 RESID 225 (G): 0.532 ----- 0.887 -1.380 ----- 0.214 RESID 226 (K): 1.280 -0.078 0.433 0.369 0.331 -0.019 RESID 227 (Y): 5.388 -0.073 2.174 1.210 -1.004 0.726 RESID 228 (T): 1.020 -0.121 ----- 1.448 -0.934 0.258 RESID 229 (P): ----- -0.091 0.664 0.560 -0.261 ----- RESID 230 (E): -1.343 -0.051 0.359 0.266 -0.406 -0.164 RESID 231 (E): 3.044 -0.253 -0.633 0.585 1.948 0.304 RESID 232 (I): 0.490 -0.230 -0.228 -0.912 -1.753 0.785 RESID 233 (E): -0.539 -0.094 0.624 0.439 -0.204 -0.255 RESID 234 (K): -0.119 -0.077 -0.434 0.096 -0.123 -0.166 RESID 235 (L): 3.096 -0.135 -0.994 0.121 0.223 0.983 RESID 236 (K): -1.707 -0.105 0.634 0.640 0.305 -0.057 RESID 237 (E): -2.088 -0.046 0.912 -0.039 0.339 -0.367 RESID 238 (L): 2.301 -0.224 -0.186 0.177 1.732 0.679 RESID 239 (R): -0.499 0.328 0.702 -1.139 -0.258 0.945 RESID 240 (I): 2.549 -0.096 0.587 0.579 -0.167 -0.269 RESID 241 (K): -0.533 -0.136 -0.142 0.003 0.995 -0.322 RESID 242 (H): -0.873 0.151 1.274 -0.938 -0.333 0.617 RESID 243 (G): 4.690 ----- -1.177 2.405 ----- 0.153 RESID 244 (N): 4.666 -0.779 -0.464 -3.961 -1.252 -0.384 RESID 245 (D): -2.284 -0.184 -0.251 -2.557 -0.824 -1.207 RESID 246 (W): 2.106 0.153 0.713 -2.497 1.024 -0.693 RESID 247 (A): -1.787 -0.015 1.047 0.066 0.028 -0.087 RESID 248 (T): 2.385 -0.314 -0.149 -0.173 -0.907 -0.236 RESID 249 (I): -0.020 -0.180 -0.709 0.996 1.087 -0.287 RESID 250 (G): -0.704 ----- 1.158 1.204 ----- 0.685 RESID 251 (A): -0.594 -0.002 0.834 0.515 -0.711 0.107 RESID 252 (A): -1.513 0.005 -0.111 0.015 0.438 -0.124 RESID 253 (L): 0.118 0.110 -0.646 -0.836 1.710 -0.017 RESID 254 (G): 5.245 ----- -0.920 1.287 ----- 0.509 RESID 255 (R): -2.385 -0.189 -0.518 -0.452 4.793 0.387 RESID 256 (S): 1.290 -0.273 -1.119 -0.468 0.194 0.592 RESID 257 (A): -3.622 -0.396 0.078 -0.031 -0.297 -0.064 RESID 258 (S): -2.950 -0.328 -0.719 0.080 -0.344 -0.472 RESID 259 (S): -1.000 -0.146 1.209 -0.291 0.417 -0.484 RESID 260 (V): -1.049 0.136 -0.026 0.184 -0.050 0.413 RESID 261 (K): 2.364 -0.861 0.739 0.016 0.301 -0.266 RESID 262 (D): -0.691 -0.198 -0.104 -0.196 -0.437 -0.165 RESID 263 (R): -0.257 -0.121 0.550 -2.074 -0.748 0.061 RESID 264 (C): 0.550 -0.071 1.020 0.883 -0.600 0.206 RESID 265 (R): 1.364 -0.085 -0.071 0.092 -0.431 -0.060 RESID 266 (L): -1.041 -0.036 0.356 -0.683 -0.674 -0.552 RESID 267 (M): 3.694 0.309 1.199 -1.227 1.983 -0.282 RESID 268 (K): -1.568 -0.003 1.314 -0.218 0.290 0.095 RESID 269 (D): -3.407 -0.075 1.194 1.527 -1.327 -0.017 RESID 270 (T): -3.681 -0.176 ----- 1.086 1.728 -0.536 RESID 271 (C): -5.013 0.061 0.728 1.671 2.726 0.338 RESID 272 (N): -2.104 -0.032 0.183 0.017 -1.416 0.499 RESID 273 (T): -5.526 -0.282 -0.829 -0.317 -0.153 -0.288 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 52 Average Difference: 0.120 +/- 2.504 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 57 Average Difference: 0.112 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.801 ppm Count: 51 Average Difference: -0.238 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 53 Average Difference: 0.019 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 49 Average Difference: -0.092 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 52 Average Difference: -0.030 +/- 0.448 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 119.583 1.358 RESID 221 (R): HA 4.161 4.161 4.124 0.037 RESID 221 (R): C 176.038 176.038 175.418 0.620 RESID 221 (R): CA 56.257 56.257 56.977 -0.720 RESID 221 (R): CB 30.310 30.310 29.811 0.499 RESID 221 (R): H 8.226 8.226 8.777 -0.551 RESID 222 (N): N 118.424 118.424 114.460 3.964 RESID 222 (N): HA 4.566 4.566 4.783 -0.217 RESID 222 (N): C 174.960 174.960 174.539 0.421 RESID 222 (N): CA 53.207 53.207 53.761 -0.555 RESID 222 (N): CB 38.833 38.833 39.438 -0.605 RESID 222 (N): H 8.273 8.273 8.110 0.163 RESID 223 (H): N 119.384 119.384 120.528 -1.144 RESID 223 (H): HA 4.603 4.603 4.754 -0.151 RESID 223 (H): C 174.450 174.450 174.008 0.442 RESID 223 (H): CA 55.691 55.691 55.940 -0.248 RESID 223 (H): CB 29.526 29.526 29.613 -0.087 RESID 223 (H): H 8.325 8.325 8.105 0.220 RESID 224 (V): N 118.970 118.970 126.402 -7.432 RESID 224 (V): HA 4.203 4.203 4.329 -0.126 RESID 224 (V): C 176.317 176.317 173.594 2.723 RESID 224 (V): CA 61.706 61.706 62.260 -0.554 RESID 224 (V): CB 33.110 33.110 34.785 -1.675 RESID 224 (V): H 8.049 8.049 8.250 -0.201 RESID 225 (G): N 111.088 111.088 112.895 -1.807 RESID 225 (G): C 174.612 174.612 173.344 1.268 RESID 225 (G): CA 44.748 44.748 45.688 -0.940 RESID 225 (G): H 8.389 8.389 8.033 0.356 RESID 226 (K): N 121.986 121.986 120.434 1.552 RESID 226 (K): HA 4.269 4.269 4.176 0.093 RESID 226 (K): C 176.694 176.694 176.628 0.066 RESID 226 (K): CA 56.709 56.709 56.653 0.056 RESID 226 (K): CB 32.877 32.877 32.564 0.313 RESID 226 (K): H 8.264 8.264 8.352 -0.088 RESID 227 (Y): N 124.429 124.429 119.985 4.444 RESID 227 (Y): HA 4.644 4.644 4.449 0.196 RESID 227 (Y): C 177.169 177.169 176.858 0.311 RESID 227 (Y): CA 57.487 57.487 58.078 -0.591 RESID 227 (Y): CB 39.092 39.092 39.212 -0.120 RESID 227 (Y): H 8.690 8.690 7.706 0.984 RESID 228 (T): N 116.314 116.314 113.931 2.383 RESID 228 (T): HA 4.595 4.595 4.818 -0.223 RESID 228 (T): CA 59.910 59.910 59.274 0.636 RESID 228 (T): CB 68.384 68.384 69.673 -1.289 RESID 228 (T): H 8.940 8.940 8.758 0.182 RESID 229 (P): HA 4.173 4.173 4.351 -0.178 RESID 229 (P): C 179.618 179.618 178.592 1.026 RESID 229 (P): CA 65.953 65.953 65.196 0.757 RESID 229 (P): CB 31.560 31.560 31.786 -0.226 RESID 230 (E): N 117.353 117.353 118.287 -0.934 RESID 230 (E): HA 4.006 4.006 4.082 -0.076 RESID 230 (E): C 179.476 179.476 179.137 0.339 RESID 230 (E): CA 60.142 60.142 59.537 0.605 RESID 230 (E): CB 28.815 28.815 28.695 0.120 RESID 230 (E): H 8.716 8.716 8.957 -0.241 RESID 231 (E): N 121.999 121.999 118.859 3.140 RESID 231 (E): HA 3.881 3.881 4.178 -0.297 RESID 231 (E): C 178.668 178.668 179.206 -0.538 RESID 231 (E): CA 59.787 59.787 58.789 0.998 RESID 231 (E): CB 31.322 31.322 29.645 1.677 RESID 231 (E): H 7.915 7.915 7.878 0.037 RESID 232 (I): N 119.786 119.786 120.558 -0.772 RESID 232 (I): HA 3.656 3.656 3.706 -0.050 RESID 232 (I): C 178.076 178.076 177.753 0.323 RESID 232 (I): CA 63.626 63.626 65.257 -1.631 RESID 232 (I): CB 36.254 36.254 37.945 -1.691 RESID 232 (I): H 8.244 8.244 7.495 0.749 RESID 233 (E): N 119.087 119.087 120.021 -0.934 RESID 233 (E): HA 3.971 3.971 3.860 0.111 RESID 233 (E): C 179.542 179.542 178.692 0.850 RESID 233 (E): CA 59.405 59.405 59.620 -0.215 RESID 233 (E): CB 29.069 29.069 29.620 -0.551 RESID 233 (E): H 7.809 7.809 7.945 -0.136 RESID 234 (K): N 120.353 120.353 119.964 0.389 RESID 234 (K): HA 4.100 4.100 4.121 -0.021 RESID 234 (K): C 178.477 178.477 179.053 -0.576 RESID 234 (K): CA 58.930 58.930 58.713 0.217 RESID 234 (K): CB 32.032 32.032 32.122 -0.090 RESID 234 (K): H 7.837 7.837 7.879 -0.042 RESID 235 (L): N 121.673 121.673 117.770 3.903 RESID 235 (L): HA 3.953 3.953 4.189 -0.236 RESID 235 (L): C 177.873 177.873 178.664 -0.791 RESID 235 (L): CA 58.508 58.508 58.499 0.009 RESID 235 (L): CB 41.722 41.722 41.414 0.308 RESID 235 (L): H 8.869 8.869 7.936 0.933 RESID 236 (K): N 117.579 117.579 118.596 -1.017 RESID 236 (K): HA 3.825 3.825 3.955 -0.130 RESID 236 (K): C 179.525 179.525 178.999 0.526 RESID 236 (K): CA 60.457 60.457 59.956 0.501 RESID 236 (K): CB 32.362 32.362 32.086 0.276 RESID 236 (K): H 7.983 7.983 7.952 0.031 RESID 237 (E): N 118.826 118.826 121.057 -2.231 RESID 237 (E): HA 4.001 4.001 4.118 -0.117 RESID 237 (E): C 179.829 179.829 178.857 0.972 RESID 237 (E): CA 59.141 59.141 59.011 0.130 RESID 237 (E): CB 29.644 29.644 29.213 0.431 RESID 237 (E): H 7.415 7.415 7.777 -0.362 RESID 238 (L): N 121.001 121.001 119.363 1.638 RESID 238 (L): HA 4.045 4.045 4.335 -0.290 RESID 238 (L): C 178.887 178.887 179.484 -0.597 RESID 238 (L): CA 57.609 57.609 57.932 -0.323 RESID 238 (L): CB 43.211 43.211 41.537 1.674 RESID 238 (L): H 8.869 8.869 8.135 0.734 RESID 239 (R): N 120.265 120.265 119.926 0.339 RESID 239 (R): HA 4.039 4.039 4.224 -0.185 RESID 239 (R): C 179.553 179.553 178.284 1.269 RESID 239 (R): CA 58.350 58.350 59.035 -0.686 RESID 239 (R): CB 29.602 29.602 30.116 -0.514 RESID 239 (R): H 8.601 8.601 7.707 0.894 RESID 240 (I): N 120.732 120.732 117.413 3.319 RESID 240 (I): HA 3.636 3.636 3.814 -0.178 RESID 240 (I): C 177.912 177.912 177.724 0.188 RESID 240 (I): CA 64.634 64.634 63.836 0.798 RESID 240 (I): CB 37.720 37.720 38.081 -0.361 RESID 240 (I): H 7.318 7.318 7.641 -0.323 RESID 241 (K): N 118.054 118.054 118.843 -0.789 RESID 241 (K): HA 3.851 3.851 4.122 -0.271 RESID 241 (K): C 178.182 178.182 177.747 0.435 RESID 241 (K): CA 58.773 58.773 58.300 0.473 RESID 241 (K): CB 33.660 33.660 32.684 0.976 RESID 241 (K): H 7.278 7.278 7.801 -0.523 RESID 242 (H): N 112.806 112.806 113.621 -0.815 RESID 242 (H): HA 4.718 4.718 4.661 0.057 RESID 242 (H): C 176.603 176.603 175.789 0.814 RESID 242 (H): CA 55.771 55.771 57.054 -1.283 RESID 242 (H): CB 30.989 30.989 31.959 -0.970 RESID 242 (H): H 8.506 8.506 7.970 0.536 RESID 243 (G): N 112.851 112.851 106.081 6.770 RESID 243 (G): C 173.136 173.136 173.245 -0.109 RESID 243 (G): CA 47.430 47.430 44.604 2.826 RESID 243 (G): H 7.947 7.947 7.569 0.378 RESID 244 (N): N 122.725 122.725 119.262 3.463 RESID 244 (N): HA 3.293 3.293 4.180 -0.887 RESID 244 (N): C 174.414 174.414 173.683 0.731 RESID 244 (N): CA 50.881 50.881 53.065 -2.183 RESID 244 (N): CB 36.807 36.807 37.860 -1.053 RESID 244 (N): H 8.054 8.054 8.494 -0.440 RESID 245 (D): N 118.293 118.293 122.510 -4.217 RESID 245 (D): HA 4.502 4.502 4.669 -0.167 RESID 245 (D): C 175.971 175.971 176.243 -0.272 RESID 245 (D): CA 51.486 51.486 53.667 -2.181 RESID 245 (D): CB 38.080 38.080 39.358 -1.278 RESID 245 (D): H 7.120 7.120 7.521 -0.401 RESID 246 (W): N 124.302 124.302 123.721 0.581 RESID 246 (W): HA 4.301 4.301 4.156 0.145 RESID 246 (W): C 178.225 178.225 178.026 0.199 RESID 246 (W): CA 58.571 58.571 60.739 -2.168 RESID 246 (W): CB 30.089 30.089 28.737 1.352 RESID 246 (W): H 7.354 7.354 7.691 -0.337 RESID 247 (A): N 119.132 119.132 121.552 -2.420 RESID 247 (A): HA 4.087 4.087 4.077 0.010 RESID 247 (A): C 180.701 180.701 179.537 1.164 RESID 247 (A): CA 55.270 55.270 55.089 0.181 RESID 247 (A): CB 18.033 18.033 18.139 -0.106 RESID 247 (A): H 8.549 8.549 8.445 0.104 RESID 248 (T): N 118.584 118.584 116.226 2.358 RESID 248 (T): HA 3.696 3.696 4.071 -0.375 RESID 248 (T): C 176.513 176.513 176.629 -0.116 RESID 248 (T): CA 65.992 65.992 66.825 -0.833 RESID 248 (T): CB 67.443 67.443 68.693 -1.250 RESID 248 (T): H 7.273 7.273 7.496 -0.223 RESID 249 (I): N 122.044 122.044 121.161 0.883 RESID 249 (I): HA 3.322 3.322 3.646 -0.324 RESID 249 (I): C 177.215 177.215 177.894 -0.679 RESID 249 (I): CA 66.362 66.362 65.192 1.170 RESID 249 (I): CB 38.484 38.484 37.598 0.886 RESID 249 (I): H 7.771 7.771 8.304 -0.533 RESID 250 (G): N 106.132 106.132 107.294 -1.162 RESID 250 (G): C 176.626 176.626 175.419 1.207 RESID 250 (G): CA 48.401 48.401 47.307 1.094 RESID 250 (G): H 8.973 8.973 8.153 0.820 RESID 251 (A): N 123.692 123.692 124.476 -0.784 RESID 251 (A): HA 4.111 4.111 4.064 0.047 RESID 251 (A): C 180.241 180.241 179.409 0.832 RESID 251 (A): CA 55.050 55.050 54.697 0.353 RESID 251 (A): CB 17.749 17.749 18.434 -0.685 RESID 251 (A): H 7.895 7.895 7.749 0.146 RESID 252 (A): N 119.434 119.434 120.959 -1.525 RESID 252 (A): HA 4.120 4.120 4.072 0.048 RESID 252 (A): C 179.120 179.120 179.393 -0.273 RESID 252 (A): CA 54.361 54.361 54.408 -0.047 RESID 252 (A): CB 19.017 19.017 18.477 0.539 RESID 252 (A): H 7.479 7.479 7.559 -0.080 RESID 253 (L): N 116.101 116.101 116.177 -0.076 RESID 253 (L): HA 4.348 4.348 4.179 0.169 RESID 253 (L): C 177.095 177.095 178.124 -1.029 RESID 253 (L): CA 54.491 54.491 55.766 -1.275 RESID 253 (L): CB 44.174 44.174 42.532 1.641 RESID 253 (L): H 7.572 7.572 7.821 -0.249 RESID 254 (G): N 109.956 109.956 104.872 5.084 RESID 254 (G): C 174.170 174.170 174.986 -0.816 RESID 254 (G): CA 46.657 46.657 44.882 1.776 RESID 254 (G): H 8.062 8.062 7.811 0.251 RESID 255 (R): N 118.180 118.180 119.854 -1.674 RESID 255 (R): HA 4.624 4.624 4.762 -0.138 RESID 255 (R): C 175.364 175.364 175.478 -0.114 RESID 255 (R): CA 53.082 53.082 53.799 -0.717 RESID 255 (R): CB 36.367 36.367 31.640 4.727 RESID 255 (R): H 8.225 8.225 7.926 0.299 RESID 256 (S): N 116.617 116.617 115.794 0.823 RESID 256 (S): HA 4.227 4.227 4.619 -0.392 RESID 256 (S): C 174.661 174.661 175.578 -0.917 RESID 256 (S): CA 57.506 57.506 57.747 -0.241 RESID 256 (S): CB 64.352 64.352 64.075 0.277 RESID 256 (S): H 8.651 8.651 8.795 -0.144 RESID 257 (A): N 124.414 124.414 130.510 -6.096 RESID 257 (A): HA 3.943 3.943 4.345 -0.402 RESID 257 (A): C 179.474 179.474 179.913 -0.439 RESID 257 (A): CA 55.005 55.005 55.131 -0.126 RESID 257 (A): CB 18.257 18.257 18.684 -0.427 RESID 257 (A): H 8.824 8.824 8.814 0.010 RESID 258 (S): N 110.584 110.584 113.309 -2.725 RESID 258 (S): HA 3.806 3.806 4.161 -0.355 RESID 258 (S): C 175.928 175.928 176.587 -0.659 RESID 258 (S): CA 61.159 61.159 61.312 -0.153 RESID 258 (S): CB 62.312 62.312 62.523 -0.211 RESID 258 (S): H 8.195 8.195 8.553 -0.358 RESID 259 (S): N 116.998 116.998 117.147 -0.149 RESID 259 (S): HA 4.138 4.138 4.279 -0.141 RESID 259 (S): C 177.886 177.886 176.841 1.045 RESID 259 (S): CA 60.594 60.594 61.495 -0.901 RESID 259 (S): CB 63.387 63.387 62.777 0.610 RESID 259 (S): H 7.720 7.720 8.160 -0.440 RESID 260 (V): N 117.259 117.259 118.660 -1.401 RESID 260 (V): HA 3.832 3.832 3.654 0.178 RESID 260 (V): C 177.318 177.318 177.235 0.083 RESID 260 (V): CA 65.446 65.446 65.417 0.029 RESID 260 (V): CB 31.553 31.553 31.210 0.343 RESID 260 (V): H 7.777 7.777 7.656 0.121 RESID 261 (K): N 122.802 122.802 120.446 2.356 RESID 261 (K): HA 2.098 2.098 2.488 -0.390 RESID 261 (K): C 178.900 178.900 178.128 0.772 RESID 261 (K): CA 59.512 59.512 58.526 0.986 RESID 261 (K): CB 31.981 31.981 31.304 0.677 RESID 261 (K): H 7.665 7.665 7.599 0.066 RESID 262 (D): N 118.174 118.174 119.170 -0.996 RESID 262 (D): HA 4.117 4.117 4.285 -0.168 RESID 262 (D): C 178.460 178.460 179.001 -0.541 RESID 262 (D): CA 56.963 56.963 57.610 -0.647 RESID 262 (D): CB 40.445 40.445 40.450 -0.005 RESID 262 (D): H 7.713 7.713 7.848 -0.135 RESID 263 (R): N 119.771 119.771 119.426 0.345 RESID 263 (R): HA 3.955 3.955 3.958 -0.003 RESID 263 (R): C 179.188 179.188 178.233 0.955 RESID 263 (R): CA 56.855 56.855 58.307 -1.452 RESID 263 (R): CB 29.013 29.013 29.538 -0.525 RESID 263 (R): H 8.010 8.010 7.885 0.125 RESID 264 (C): N 116.472 116.472 117.173 -0.701 RESID 264 (C): HA 4.178 4.178 4.217 -0.039 RESID 264 (C): C 176.746 176.746 176.537 0.209 RESID 264 (C): CA 63.130 63.130 63.442 -0.312 RESID 264 (C): CB 27.294 27.294 27.514 -0.220 RESID 264 (C): H 7.987 7.987 7.825 0.162 RESID 265 (R): N 121.561 121.561 121.218 0.343 RESID 265 (R): HA 4.008 4.008 4.015 -0.007 RESID 265 (R): C 177.611 177.611 177.311 0.300 RESID 265 (R): CA 58.705 58.705 59.199 -0.494 RESID 265 (R): CB 29.649 29.649 30.125 -0.475 RESID 265 (R): H 7.613 7.613 7.578 0.035 RESID 266 (L): N 118.172 118.172 117.701 0.471 RESID 266 (L): HA 4.151 4.151 4.242 -0.090 RESID 266 (L): C 177.987 177.987 177.885 0.102 RESID 266 (L): CA 55.784 55.784 56.097 -0.313 RESID 266 (L): CB 42.058 42.058 42.224 -0.166 RESID 266 (L): H 7.448 7.448 7.758 -0.310 RESID 267 (M): N 118.663 118.663 117.002 1.661 RESID 267 (M): HA 4.260 4.260 4.228 0.032 RESID 267 (M): C 176.117 176.117 176.520 -0.403 RESID 267 (M): CA 56.508 56.508 57.833 -1.325 RESID 267 (M): CB 33.128 33.128 33.248 -0.120 RESID 267 (M): H 7.533 7.533 7.463 0.070 RESID 268 (K): N 121.144 121.144 120.394 0.750 RESID 268 (K): HA 4.193 4.193 4.290 -0.097 RESID 268 (K): C 176.567 176.567 175.592 0.975 RESID 268 (K): CA 56.833 56.833 55.822 1.011 RESID 268 (K): CB 32.668 32.668 32.664 0.004 RESID 268 (K): H 7.916 7.916 7.447 0.469 RESID 269 (D): N 120.926 120.926 127.490 -6.564 RESID 269 (D): HA 4.581 4.581 4.713 -0.132 RESID 269 (D): C 176.667 176.667 176.557 0.110 RESID 269 (D): CA 54.651 54.651 54.268 0.383 RESID 269 (D): CB 41.107 41.107 42.313 -1.206 RESID 269 (D): H 8.283 8.283 8.626 -0.343 RESID 270 (T): N 113.294 113.294 120.962 -7.668 RESID 270 (T): HA 4.288 4.288 4.281 0.007 RESID 270 (T): CA 62.027 62.027 62.419 -0.392 RESID 270 (T): CB 69.710 69.710 68.631 1.079 RESID 270 (T): H 7.980 7.980 8.678 -0.698 RESID 271 (C): N 120.933 120.933 127.693 -6.760 RESID 271 (C): HA 4.434 4.434 4.550 -0.116 RESID 271 (C): C 174.322 174.322 173.758 0.564 RESID 271 (C): CA 58.750 58.750 58.027 0.723 RESID 271 (C): CB 27.795 27.795 25.730 2.065 RESID 271 (C): H 8.265 8.265 8.473 -0.208 RESID 272 (N): N 121.377 121.377 123.364 -1.987 RESID 272 (N): HA 4.760 4.760 4.842 -0.082 RESID 272 (N): C 175.301 175.301 175.849 -0.548 RESID 272 (N): CA 53.361 53.361 53.939 -0.578 RESID 272 (N): CB 38.863 38.863 38.985 -0.122 RESID 272 (N): H 8.464 8.464 8.181 0.283 RESID 273 (T): N 113.682 113.682 115.590 -1.908 RESID 273 (T): HA 4.292 4.292 4.366 -0.074 RESID 273 (T): C 174.231 174.231 175.813 -1.582 RESID 273 (T): CA 61.759 61.759 62.320 -0.561 RESID 273 (T): CB 69.779 69.779 68.966 0.813 RESID 273 (T): H 8.067 8.067 8.363 -0.296 N HA C CA CB H RESID 222 (N): 3.964 -0.217 0.421 -0.555 -0.605 0.163 RESID 223 (H): -1.144 -0.151 0.442 -0.248 -0.087 0.220 RESID 224 (V): -7.432 -0.126 2.723 -0.554 -1.675 -0.201 RESID 225 (G): -1.807 ----- 1.268 -0.940 ----- 0.356 RESID 226 (K): 1.552 0.093 0.066 0.056 0.313 -0.088 RESID 227 (Y): 4.444 0.196 0.311 -0.591 -0.120 0.984 RESID 228 (T): 2.383 -0.223 ----- 0.636 -1.289 0.182 RESID 229 (P): ----- -0.178 1.026 0.757 -0.226 ----- RESID 230 (E): -0.934 -0.076 0.339 0.605 0.120 -0.241 RESID 231 (E): 3.140 -0.297 -0.538 0.998 1.677 0.037 RESID 232 (I): -0.772 -0.050 0.323 -1.631 -1.691 0.749 RESID 233 (E): -0.934 0.111 0.850 -0.215 -0.551 -0.136 RESID 234 (K): 0.389 -0.021 -0.576 0.217 -0.090 -0.042 RESID 235 (L): 3.903 -0.236 -0.791 0.009 0.308 0.933 RESID 236 (K): -1.017 -0.130 0.526 0.501 0.276 0.031 RESID 237 (E): -2.231 -0.117 0.972 0.130 0.431 -0.362 RESID 238 (L): 1.638 -0.290 -0.597 -0.323 1.674 0.734 RESID 239 (R): 0.339 -0.185 1.269 -0.686 -0.514 0.894 RESID 240 (I): 3.319 -0.178 0.188 0.798 -0.361 -0.323 RESID 241 (K): -0.789 -0.271 0.435 0.473 0.976 -0.523 RESID 242 (H): -0.815 0.057 0.814 -1.283 -0.970 0.536 RESID 243 (G): 6.770 ----- -0.109 2.826 ----- 0.378 RESID 244 (N): 3.463 -0.887 0.731 -2.183 -1.053 -0.440 RESID 245 (D): -4.217 -0.167 -0.272 -2.181 -1.278 -0.401 RESID 246 (W): 0.581 0.145 0.199 -2.168 1.352 -0.337 RESID 247 (A): -2.420 0.010 1.164 0.181 -0.106 0.104 RESID 248 (T): 2.358 -0.375 -0.116 -0.833 -1.250 -0.223 RESID 249 (I): 0.883 -0.324 -0.679 1.170 0.886 -0.533 RESID 250 (G): -1.162 ----- 1.207 1.094 ----- 0.820 RESID 251 (A): -0.784 0.047 0.832 0.353 -0.685 0.146 RESID 252 (A): -1.525 0.048 -0.273 -0.047 0.539 -0.080 RESID 253 (L): -0.076 0.169 -1.029 -1.275 1.641 -0.249 RESID 254 (G): 5.084 ----- -0.816 1.776 ----- 0.251 RESID 255 (R): -1.674 -0.138 -0.114 -0.717 4.727 0.299 RESID 256 (S): 0.823 -0.392 -0.917 -0.241 0.277 -0.144 RESID 257 (A): -6.096 -0.402 -0.439 -0.126 -0.427 0.010 RESID 258 (S): -2.725 -0.355 -0.659 -0.153 -0.211 -0.358 RESID 259 (S): -0.149 -0.141 1.045 -0.901 0.610 -0.440 RESID 260 (V): -1.401 0.178 0.083 0.029 0.343 0.121 RESID 261 (K): 2.356 -0.390 0.772 0.986 0.677 0.066 RESID 262 (D): -0.996 -0.168 -0.541 -0.647 -0.005 -0.135 RESID 263 (R): 0.345 -0.003 0.955 -1.452 -0.525 0.125 RESID 264 (C): -0.701 -0.039 0.209 -0.312 -0.220 0.162 RESID 265 (R): 0.343 -0.007 0.300 -0.494 -0.475 0.035 RESID 266 (L): 0.471 -0.090 0.102 -0.313 -0.166 -0.310 RESID 267 (M): 1.661 0.032 -0.403 -1.325 -0.120 0.070 RESID 268 (K): 0.750 -0.097 0.975 1.011 0.004 0.469 RESID 269 (D): -6.564 -0.132 0.110 0.383 -1.206 -0.343 RESID 270 (T): -7.668 0.007 ----- -0.392 1.079 -0.698 RESID 271 (C): -6.760 -0.116 0.564 0.723 2.065 -0.208 RESID 272 (N): -1.987 -0.082 -0.548 -0.578 -0.122 0.283 RESID 273 (T): -1.908 -0.074 -1.582 -0.561 0.813 -0.296 DATA CS_STAT_INFO N RMS: 3.064 ppm Count: 52 Average Difference: 0.276 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 57 Average Difference: 0.114 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 51 Average Difference: -0.213 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 53 Average Difference: 0.169 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 49 Average Difference: -0.107 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 52 Average Difference: -0.029 +/- 0.410 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 122.683 -1.742 RESID 221 (R): HA 4.161 4.161 4.274 -0.113 RESID 221 (R): C 176.038 176.038 175.907 0.131 RESID 221 (R): CA 56.257 56.257 55.944 0.313 RESID 221 (R): CB 30.310 30.310 29.379 0.931 RESID 221 (R): H 8.226 8.226 8.384 -0.158 RESID 222 (N): N 118.424 118.424 120.648 -2.224 RESID 222 (N): HA 4.566 4.566 4.521 0.045 RESID 222 (N): C 174.960 174.960 174.742 0.218 RESID 222 (N): CA 53.207 53.207 54.652 -1.445 RESID 222 (N): CB 38.833 38.833 39.228 -0.395 RESID 222 (N): H 8.273 8.273 8.114 0.159 RESID 223 (H): N 119.384 119.384 116.701 2.683 RESID 223 (H): HA 4.603 4.603 4.813 -0.210 RESID 223 (H): C 174.450 174.450 173.547 0.903 RESID 223 (H): CA 55.691 55.691 54.405 1.286 RESID 223 (H): CB 29.526 29.526 29.981 -0.455 RESID 223 (H): H 8.325 8.325 7.885 0.440 RESID 224 (V): N 118.970 118.970 120.431 -1.461 RESID 224 (V): HA 4.203 4.203 4.061 0.142 RESID 224 (V): C 176.317 176.317 177.641 -1.324 RESID 224 (V): CA 61.706 61.706 61.910 -0.204 RESID 224 (V): CB 33.110 33.110 32.725 0.385 RESID 224 (V): H 8.049 8.049 8.254 -0.205 RESID 225 (G): N 111.088 111.088 111.224 -0.136 RESID 225 (G): C 174.612 174.612 174.073 0.539 RESID 225 (G): CA 44.748 44.748 45.538 -0.790 RESID 225 (G): H 8.389 8.389 8.544 -0.155 RESID 226 (K): N 121.986 121.986 124.168 -2.182 RESID 226 (K): HA 4.269 4.269 4.637 -0.368 RESID 226 (K): C 176.694 176.694 176.047 0.647 RESID 226 (K): CA 56.709 56.709 56.055 0.654 RESID 226 (K): CB 32.877 32.877 33.512 -0.635 RESID 226 (K): H 8.264 8.264 7.738 0.526 RESID 227 (Y): N 124.429 124.429 123.001 1.428 RESID 227 (Y): HA 4.644 4.644 5.096 -0.452 RESID 227 (Y): C 177.169 177.169 177.286 -0.117 RESID 227 (Y): CA 57.487 57.487 57.047 0.440 RESID 227 (Y): CB 39.092 39.092 40.011 -0.919 RESID 227 (Y): H 8.690 8.690 8.805 -0.115 RESID 228 (T): N 116.314 116.314 116.212 0.102 RESID 228 (T): HA 4.595 4.595 4.899 -0.304 RESID 228 (T): CA 59.910 59.910 59.389 0.520 RESID 228 (T): CB 68.384 68.384 69.364 -0.980 RESID 228 (T): H 8.940 8.940 8.927 0.013 RESID 229 (P): HA 4.173 4.173 4.346 -0.173 RESID 229 (P): C 179.618 179.618 178.871 0.747 RESID 229 (P): CA 65.953 65.953 65.379 0.574 RESID 229 (P): CB 31.560 31.560 31.796 -0.236 RESID 230 (E): N 117.353 117.353 118.622 -1.269 RESID 230 (E): HA 4.006 4.006 4.044 -0.038 RESID 230 (E): C 179.476 179.476 179.166 0.310 RESID 230 (E): CA 60.142 60.142 59.971 0.171 RESID 230 (E): CB 28.815 28.815 29.154 -0.339 RESID 230 (E): H 8.716 8.716 8.861 -0.145 RESID 231 (E): N 121.999 121.999 118.895 3.104 RESID 231 (E): HA 3.881 3.881 4.118 -0.237 RESID 231 (E): C 178.668 178.668 179.295 -0.627 RESID 231 (E): CA 59.787 59.787 58.982 0.805 RESID 231 (E): CB 31.322 31.322 29.556 1.766 RESID 231 (E): H 7.915 7.915 7.711 0.204 RESID 232 (I): N 119.786 119.786 120.388 -0.602 RESID 232 (I): HA 3.656 3.656 3.847 -0.191 RESID 232 (I): C 178.076 178.076 177.819 0.257 RESID 232 (I): CA 63.626 63.626 64.533 -0.907 RESID 232 (I): CB 36.254 36.254 37.943 -1.689 RESID 232 (I): H 8.244 8.244 7.488 0.756 RESID 233 (E): N 119.087 119.087 119.437 -0.350 RESID 233 (E): HA 3.971 3.971 3.929 0.042 RESID 233 (E): C 179.542 179.542 178.970 0.572 RESID 233 (E): CA 59.405 59.405 59.509 -0.104 RESID 233 (E): CB 29.069 29.069 29.363 -0.293 RESID 233 (E): H 7.809 7.809 8.219 -0.410 RESID 234 (K): N 120.353 120.353 120.629 -0.276 RESID 234 (K): HA 4.100 4.100 4.190 -0.090 RESID 234 (K): C 178.477 178.477 178.850 -0.373 RESID 234 (K): CA 58.930 58.930 58.479 0.451 RESID 234 (K): CB 32.032 32.032 32.143 -0.111 RESID 234 (K): H 7.837 7.837 8.067 -0.230 RESID 235 (L): N 121.673 121.673 118.781 2.892 RESID 235 (L): HA 3.953 3.953 4.104 -0.151 RESID 235 (L): C 177.873 177.873 178.824 -0.951 RESID 235 (L): CA 58.508 58.508 58.337 0.171 RESID 235 (L): CB 41.722 41.722 41.495 0.227 RESID 235 (L): H 8.869 8.869 7.852 1.017 RESID 236 (K): N 117.579 117.579 119.125 -1.546 RESID 236 (K): HA 3.825 3.825 3.956 -0.131 RESID 236 (K): C 179.525 179.525 178.933 0.592 RESID 236 (K): CA 60.457 60.457 60.092 0.365 RESID 236 (K): CB 32.362 32.362 32.111 0.251 RESID 236 (K): H 7.983 7.983 8.122 -0.139 RESID 237 (E): N 118.826 118.826 120.612 -1.786 RESID 237 (E): HA 4.001 4.001 4.088 -0.087 RESID 237 (E): C 179.829 179.829 178.881 0.948 RESID 237 (E): CA 59.141 59.141 58.930 0.211 RESID 237 (E): CB 29.644 29.644 29.116 0.528 RESID 237 (E): H 7.415 7.415 7.747 -0.332 RESID 238 (L): N 121.001 121.001 118.674 2.327 RESID 238 (L): HA 4.045 4.045 4.218 -0.173 RESID 238 (L): C 178.887 178.887 179.384 -0.497 RESID 238 (L): CA 57.609 57.609 57.401 0.208 RESID 238 (L): CB 43.211 43.211 41.551 1.659 RESID 238 (L): H 8.869 8.869 8.246 0.623 RESID 239 (R): N 120.265 120.265 120.172 0.093 RESID 239 (R): HA 4.039 4.039 4.081 -0.042 RESID 239 (R): C 179.553 179.553 178.330 1.223 RESID 239 (R): CA 58.350 58.350 58.878 -0.528 RESID 239 (R): CB 29.602 29.602 30.190 -0.588 RESID 239 (R): H 8.601 8.601 7.720 0.881 RESID 240 (I): N 120.732 120.732 119.054 1.678 RESID 240 (I): HA 3.636 3.636 3.787 -0.151 RESID 240 (I): C 177.912 177.912 177.861 0.051 RESID 240 (I): CA 64.634 64.634 64.139 0.495 RESID 240 (I): CB 37.720 37.720 38.050 -0.330 RESID 240 (I): H 7.318 7.318 8.037 -0.719 RESID 241 (K): N 118.054 118.054 120.270 -2.216 RESID 241 (K): HA 3.851 3.851 4.139 -0.288 RESID 241 (K): C 178.182 178.182 178.333 -0.151 RESID 241 (K): CA 58.773 58.773 58.526 0.247 RESID 241 (K): CB 33.660 33.660 32.652 1.008 RESID 241 (K): H 7.278 7.278 7.849 -0.571 RESID 242 (H): N 112.806 112.806 115.005 -2.199 RESID 242 (H): HA 4.718 4.718 4.471 0.247 RESID 242 (H): C 176.603 176.603 175.798 0.805 RESID 242 (H): CA 55.771 55.771 57.203 -1.432 RESID 242 (H): CB 30.989 30.989 31.282 -0.293 RESID 242 (H): H 8.506 8.506 8.127 0.379 RESID 243 (G): N 112.851 112.851 106.366 6.485 RESID 243 (G): C 173.136 173.136 173.823 -0.687 RESID 243 (G): CA 47.430 47.430 44.718 2.712 RESID 243 (G): H 7.947 7.947 7.556 0.391 RESID 244 (N): N 122.725 122.725 122.954 -0.229 RESID 244 (N): HA 3.293 3.293 4.511 -1.218 RESID 244 (N): C 174.414 174.414 174.878 -0.464 RESID 244 (N): CA 50.881 50.881 52.460 -1.579 RESID 244 (N): CB 36.807 36.807 38.451 -1.644 RESID 244 (N): H 8.054 8.054 8.663 -0.609 RESID 245 (D): N 118.293 118.293 123.036 -4.743 RESID 245 (D): HA 4.502 4.502 4.692 -0.190 RESID 245 (D): C 175.971 175.971 176.291 -0.320 RESID 245 (D): CA 51.486 51.486 54.375 -2.889 RESID 245 (D): CB 38.080 38.080 38.797 -0.717 RESID 245 (D): H 7.120 7.120 8.134 -1.014 RESID 246 (W): N 124.302 124.302 121.642 2.660 RESID 246 (W): HA 4.301 4.301 4.175 0.126 RESID 246 (W): C 178.225 178.225 177.893 0.332 RESID 246 (W): CA 58.571 58.571 61.219 -2.648 RESID 246 (W): CB 30.089 30.089 29.071 1.018 RESID 246 (W): H 7.354 7.354 8.015 -0.661 RESID 247 (A): N 119.132 119.132 121.533 -2.401 RESID 247 (A): HA 4.087 4.087 4.046 0.041 RESID 247 (A): C 180.701 180.701 179.553 1.148 RESID 247 (A): CA 55.270 55.270 55.210 0.060 RESID 247 (A): CB 18.033 18.033 18.023 0.010 RESID 247 (A): H 8.549 8.549 8.576 -0.027 RESID 248 (T): N 118.584 118.584 116.087 2.497 RESID 248 (T): HA 3.696 3.696 4.036 -0.340 RESID 248 (T): C 176.513 176.513 176.502 0.011 RESID 248 (T): CA 65.992 65.992 66.819 -0.827 RESID 248 (T): CB 67.443 67.443 68.502 -1.060 RESID 248 (T): H 7.273 7.273 7.573 -0.300 RESID 249 (I): N 122.044 122.044 121.941 0.103 RESID 249 (I): HA 3.322 3.322 3.458 -0.136 RESID 249 (I): C 177.215 177.215 177.816 -0.601 RESID 249 (I): CA 66.362 66.362 65.401 0.961 RESID 249 (I): CB 38.484 38.484 37.496 0.988 RESID 249 (I): H 7.771 7.771 7.965 -0.194 RESID 250 (G): N 106.132 106.132 106.553 -0.421 RESID 250 (G): C 176.626 176.626 175.465 1.161 RESID 250 (G): CA 48.401 48.401 47.190 1.211 RESID 250 (G): H 8.973 8.973 8.336 0.637 RESID 251 (A): N 123.692 123.692 124.445 -0.753 RESID 251 (A): HA 4.111 4.111 4.035 0.076 RESID 251 (A): C 180.241 180.241 179.320 0.921 RESID 251 (A): CA 55.050 55.050 54.675 0.375 RESID 251 (A): CB 17.749 17.749 18.489 -0.740 RESID 251 (A): H 7.895 7.895 7.824 0.071 RESID 252 (A): N 119.434 119.434 120.768 -1.334 RESID 252 (A): HA 4.120 4.120 4.112 0.008 RESID 252 (A): C 179.120 179.120 179.245 -0.125 RESID 252 (A): CA 54.361 54.361 54.327 0.034 RESID 252 (A): CB 19.017 19.017 18.612 0.405 RESID 252 (A): H 7.479 7.479 7.728 -0.249 RESID 253 (L): N 116.101 116.101 115.785 0.316 RESID 253 (L): HA 4.348 4.348 4.270 0.078 RESID 253 (L): C 177.095 177.095 177.695 -0.600 RESID 253 (L): CA 54.491 54.491 55.172 -0.681 RESID 253 (L): CB 44.174 44.174 42.472 1.702 RESID 253 (L): H 7.572 7.572 7.637 -0.065 RESID 254 (G): N 109.956 109.956 105.620 4.336 RESID 254 (G): C 174.170 174.170 174.556 -0.386 RESID 254 (G): CA 46.657 46.657 45.500 1.157 RESID 254 (G): H 8.062 8.062 7.878 0.184 RESID 255 (R): N 118.180 118.180 118.340 -0.160 RESID 255 (R): HA 4.624 4.624 4.799 -0.175 RESID 255 (R): C 175.364 175.364 175.475 -0.111 RESID 255 (R): CA 53.082 53.082 52.871 0.211 RESID 255 (R): CB 36.367 36.367 31.680 4.687 RESID 255 (R): H 8.225 8.225 7.945 0.280 RESID 256 (S): N 116.617 116.617 115.137 1.480 RESID 256 (S): HA 4.227 4.227 4.530 -0.303 RESID 256 (S): C 174.661 174.661 175.595 -0.934 RESID 256 (S): CA 57.506 57.506 57.129 0.377 RESID 256 (S): CB 64.352 64.352 64.380 -0.028 RESID 256 (S): H 8.651 8.651 8.691 -0.040 RESID 257 (A): N 124.414 124.414 131.971 -7.557 RESID 257 (A): HA 3.943 3.943 4.248 -0.305 RESID 257 (A): C 179.474 179.474 179.514 -0.040 RESID 257 (A): CA 55.005 55.005 54.825 0.180 RESID 257 (A): CB 18.257 18.257 18.797 -0.541 RESID 257 (A): H 8.824 8.824 9.032 -0.208 RESID 258 (S): N 110.584 110.584 113.895 -3.311 RESID 258 (S): HA 3.806 3.806 4.096 -0.290 RESID 258 (S): C 175.928 175.928 176.774 -0.846 RESID 258 (S): CA 61.159 61.159 61.173 -0.014 RESID 258 (S): CB 62.312 62.312 62.983 -0.671 RESID 258 (S): H 8.195 8.195 7.882 0.313 RESID 259 (S): N 116.998 116.998 118.072 -1.074 RESID 259 (S): HA 4.138 4.138 4.264 -0.126 RESID 259 (S): C 177.886 177.886 176.366 1.520 RESID 259 (S): CA 60.594 60.594 61.380 -0.786 RESID 259 (S): CB 63.387 63.387 63.216 0.171 RESID 259 (S): H 7.720 7.720 7.620 0.100 RESID 260 (V): N 117.259 117.259 118.261 -1.002 RESID 260 (V): HA 3.832 3.832 3.764 0.068 RESID 260 (V): C 177.318 177.318 177.195 0.123 RESID 260 (V): CA 65.446 65.446 65.927 -0.481 RESID 260 (V): CB 31.553 31.553 31.451 0.102 RESID 260 (V): H 7.777 7.777 7.871 -0.094 RESID 261 (K): N 122.802 122.802 120.887 1.915 RESID 261 (K): HA 2.098 2.098 2.568 -0.470 RESID 261 (K): C 178.900 178.900 177.870 1.030 RESID 261 (K): CA 59.512 59.512 59.297 0.215 RESID 261 (K): CB 31.981 31.981 31.502 0.479 RESID 261 (K): H 7.665 7.665 7.589 0.076 RESID 262 (D): N 118.174 118.174 118.903 -0.729 RESID 262 (D): HA 4.117 4.117 4.232 -0.115 RESID 262 (D): C 178.460 178.460 178.683 -0.223 RESID 262 (D): CA 56.963 56.963 57.216 -0.253 RESID 262 (D): CB 40.445 40.445 40.815 -0.370 RESID 262 (D): H 7.713 7.713 7.799 -0.086 RESID 263 (R): N 119.771 119.771 119.675 0.096 RESID 263 (R): HA 3.955 3.955 4.018 -0.063 RESID 263 (R): C 179.188 179.188 178.407 0.781 RESID 263 (R): CA 56.855 56.855 58.682 -1.827 RESID 263 (R): CB 29.013 29.013 29.631 -0.618 RESID 263 (R): H 8.010 8.010 8.033 -0.023 RESID 264 (C): N 116.472 116.472 117.680 -1.208 RESID 264 (C): HA 4.178 4.178 4.218 -0.040 RESID 264 (C): C 176.746 176.746 176.862 -0.116 RESID 264 (C): CA 63.130 63.130 60.983 2.147 RESID 264 (C): CB 27.294 27.294 26.744 0.550 RESID 264 (C): H 7.987 7.987 7.896 0.091 RESID 265 (R): N 121.561 121.561 120.707 0.854 RESID 265 (R): HA 4.008 4.008 4.167 -0.159 RESID 265 (R): C 177.611 177.611 177.820 -0.209 RESID 265 (R): CA 58.705 58.705 58.203 0.502 RESID 265 (R): CB 29.649 29.649 29.999 -0.350 RESID 265 (R): H 7.613 7.613 7.639 -0.026 RESID 266 (L): N 118.172 118.172 118.581 -0.409 RESID 266 (L): HA 4.151 4.151 4.211 -0.060 RESID 266 (L): C 177.987 177.987 178.964 -0.977 RESID 266 (L): CA 55.784 55.784 55.576 0.208 RESID 266 (L): CB 42.058 42.058 41.991 0.067 RESID 266 (L): H 7.448 7.448 7.929 -0.481 RESID 267 (M): N 118.663 118.663 120.379 -1.716 RESID 267 (M): HA 4.260 4.260 4.233 0.027 RESID 267 (M): C 176.117 176.117 176.608 -0.491 RESID 267 (M): CA 56.508 56.508 58.145 -1.637 RESID 267 (M): CB 33.128 33.128 33.403 -0.275 RESID 267 (M): H 7.533 7.533 7.603 -0.070 RESID 268 (K): N 121.144 121.144 117.810 3.334 RESID 268 (K): HA 4.193 4.193 4.521 -0.328 RESID 268 (K): C 176.567 176.567 174.861 1.706 RESID 268 (K): CA 56.833 56.833 55.286 1.547 RESID 268 (K): CB 32.668 32.668 33.826 -1.158 RESID 268 (K): H 7.916 7.916 7.542 0.374 RESID 269 (D): N 120.926 120.926 123.144 -2.218 RESID 269 (D): HA 4.581 4.581 4.489 0.092 RESID 269 (D): C 176.667 176.667 176.442 0.225 RESID 269 (D): CA 54.651 54.651 54.401 0.250 RESID 269 (D): CB 41.107 41.107 41.440 -0.333 RESID 269 (D): H 8.283 8.283 8.389 -0.106 RESID 270 (T): N 113.294 113.294 117.585 -4.291 RESID 270 (T): HA 4.288 4.288 4.160 0.128 RESID 270 (T): CA 62.027 62.027 63.163 -1.136 RESID 270 (T): CB 69.710 69.710 69.040 0.670 RESID 270 (T): H 7.980 7.980 8.446 -0.466 RESID 271 (C): N 120.933 120.933 128.117 -7.184 RESID 271 (C): HA 4.434 4.434 4.385 0.049 RESID 271 (C): C 174.322 174.322 174.264 0.058 RESID 271 (C): CA 58.750 58.750 60.188 -1.438 RESID 271 (C): CB 27.795 27.795 26.754 1.041 RESID 271 (C): H 8.265 8.265 8.725 -0.460 RESID 272 (N): N 121.377 121.377 122.242 -0.865 RESID 272 (N): HA 4.760 4.760 4.789 -0.029 RESID 272 (N): C 175.301 175.301 174.851 0.450 RESID 272 (N): CA 53.361 53.361 53.969 -0.608 RESID 272 (N): CB 38.863 38.863 39.169 -0.306 RESID 272 (N): H 8.464 8.464 8.326 0.138 RESID 273 (T): N 113.682 113.682 113.993 -0.311 RESID 273 (T): HA 4.292 4.292 4.496 -0.204 RESID 273 (T): C 174.231 174.231 175.296 -1.065 RESID 273 (T): CA 61.759 61.759 61.572 0.187 RESID 273 (T): CB 69.779 69.779 69.657 0.122 RESID 273 (T): H 8.067 8.067 8.037 0.030 N HA C CA CB H RESID 222 (N): -2.224 0.045 0.218 -1.445 -0.395 0.159 RESID 223 (H): 2.683 -0.210 0.903 1.286 -0.455 0.440 RESID 224 (V): -1.461 0.142 -1.324 -0.204 0.385 -0.205 RESID 225 (G): -0.136 ----- 0.539 -0.790 ----- -0.155 RESID 226 (K): -2.182 -0.368 0.647 0.654 -0.635 0.526 RESID 227 (Y): 1.428 -0.452 -0.117 0.440 -0.919 -0.115 RESID 228 (T): 0.102 -0.304 ----- 0.520 -0.980 0.013 RESID 229 (P): ----- -0.173 0.747 0.574 -0.236 ----- RESID 230 (E): -1.269 -0.038 0.310 0.171 -0.339 -0.145 RESID 231 (E): 3.104 -0.237 -0.627 0.805 1.766 0.204 RESID 232 (I): -0.602 -0.191 0.257 -0.907 -1.689 0.756 RESID 233 (E): -0.350 0.042 0.572 -0.104 -0.293 -0.410 RESID 234 (K): -0.276 -0.090 -0.373 0.451 -0.111 -0.230 RESID 235 (L): 2.892 -0.151 -0.951 0.171 0.227 1.017 RESID 236 (K): -1.546 -0.131 0.592 0.365 0.251 -0.139 RESID 237 (E): -1.786 -0.087 0.948 0.211 0.528 -0.332 RESID 238 (L): 2.327 -0.173 -0.497 0.208 1.659 0.623 RESID 239 (R): 0.093 -0.042 1.223 -0.528 -0.588 0.881 RESID 240 (I): 1.678 -0.151 0.051 0.495 -0.330 -0.719 RESID 241 (K): -2.216 -0.288 -0.151 0.247 1.008 -0.571 RESID 242 (H): -2.199 0.247 0.805 -1.432 -0.293 0.379 RESID 243 (G): 6.485 ----- -0.687 2.712 ----- 0.391 RESID 244 (N): -0.229 -1.218 -0.464 -1.579 -1.644 -0.609 RESID 245 (D): -4.743 -0.190 -0.320 -2.889 -0.717 -1.014 RESID 246 (W): 2.660 0.126 0.332 -2.648 1.018 -0.661 RESID 247 (A): -2.401 0.041 1.148 0.060 0.010 -0.027 RESID 248 (T): 2.497 -0.340 0.011 -0.827 -1.060 -0.300 RESID 249 (I): 0.103 -0.136 -0.601 0.961 0.988 -0.194 RESID 250 (G): -0.421 ----- 1.161 1.211 ----- 0.637 RESID 251 (A): -0.753 0.076 0.921 0.375 -0.740 0.071 RESID 252 (A): -1.334 0.008 -0.125 0.034 0.405 -0.249 RESID 253 (L): 0.316 0.078 -0.600 -0.681 1.702 -0.065 RESID 254 (G): 4.336 ----- -0.386 1.157 ----- 0.184 RESID 255 (R): -0.160 -0.175 -0.111 0.211 4.687 0.280 RESID 256 (S): 1.480 -0.303 -0.934 0.377 -0.028 -0.040 RESID 257 (A): -7.557 -0.305 -0.040 0.180 -0.541 -0.208 RESID 258 (S): -3.311 -0.290 -0.846 -0.014 -0.671 0.313 RESID 259 (S): -1.074 -0.126 1.520 -0.786 0.171 0.100 RESID 260 (V): -1.002 0.068 0.123 -0.481 0.102 -0.094 RESID 261 (K): 1.915 -0.470 1.030 0.215 0.479 0.076 RESID 262 (D): -0.729 -0.115 -0.223 -0.253 -0.370 -0.086 RESID 263 (R): 0.096 -0.063 0.781 -1.827 -0.618 -0.023 RESID 264 (C): -1.208 -0.040 -0.116 2.147 0.550 0.091 RESID 265 (R): 0.854 -0.159 -0.209 0.502 -0.350 -0.026 RESID 266 (L): -0.409 -0.060 -0.977 0.208 0.067 -0.481 RESID 267 (M): -1.716 0.027 -0.491 -1.637 -0.275 -0.070 RESID 268 (K): 3.334 -0.328 1.706 1.547 -1.158 0.374 RESID 269 (D): -2.218 0.092 0.225 0.250 -0.333 -0.106 RESID 270 (T): -4.291 0.128 ----- -1.136 0.670 -0.466 RESID 271 (C): -7.184 0.049 0.058 -1.438 1.041 -0.460 RESID 272 (N): -0.865 -0.029 0.450 -0.608 -0.306 0.138 RESID 273 (T): -0.311 -0.204 -1.065 0.187 0.122 0.030 DATA CS_STAT_INFO N RMS: 2.564 ppm Count: 52 Average Difference: 0.414 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 57 Average Difference: 0.100 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.714 ppm Count: 51 Average Difference: -0.101 +/- 0.714 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 53 Average Difference: 0.056 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 49 Average Difference: -0.055 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 52 Average Difference: 0.013 +/- 0.408 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 121.919 -0.978 RESID 221 (R): HA 4.161 4.161 4.547 -0.386 RESID 221 (R): C 176.038 176.038 175.268 0.770 RESID 221 (R): CA 56.257 56.257 56.066 0.192 RESID 221 (R): CB 30.310 30.310 31.186 -0.875 RESID 221 (R): H 8.226 8.226 8.380 -0.154 RESID 222 (N): N 118.424 118.424 122.455 -4.031 RESID 222 (N): HA 4.566 4.566 4.815 -0.249 RESID 222 (N): C 174.960 174.960 174.471 0.489 RESID 222 (N): CA 53.207 53.207 53.288 -0.081 RESID 222 (N): CB 38.833 38.833 39.495 -0.662 RESID 222 (N): H 8.273 8.273 8.435 -0.162 RESID 223 (H): N 119.384 119.384 125.397 -6.013 RESID 223 (H): HA 4.603 4.603 4.736 -0.133 RESID 223 (H): C 174.450 174.450 174.808 -0.358 RESID 223 (H): CA 55.691 55.691 55.722 -0.031 RESID 223 (H): CB 29.526 29.526 30.191 -0.665 RESID 223 (H): H 8.325 8.325 8.751 -0.426 RESID 224 (V): N 118.970 118.970 124.178 -5.208 RESID 224 (V): HA 4.203 4.203 3.991 0.212 RESID 224 (V): C 176.317 176.317 177.251 -0.934 RESID 224 (V): CA 61.706 61.706 63.421 -1.715 RESID 224 (V): CB 33.110 33.110 32.157 0.953 RESID 224 (V): H 8.049 8.049 8.255 -0.206 RESID 225 (G): N 111.088 111.088 109.670 1.418 RESID 225 (G): C 174.612 174.612 173.942 0.670 RESID 225 (G): CA 44.748 44.748 45.954 -1.206 RESID 225 (G): H 8.389 8.389 8.798 -0.409 RESID 226 (K): N 121.986 121.986 117.718 4.268 RESID 226 (K): HA 4.269 4.269 4.517 -0.248 RESID 226 (K): C 176.694 176.694 174.601 2.093 RESID 226 (K): CA 56.709 56.709 54.372 2.337 RESID 226 (K): CB 32.877 32.877 34.187 -1.310 RESID 226 (K): H 8.264 8.264 7.584 0.680 RESID 227 (Y): N 124.429 124.429 120.173 4.256 RESID 227 (Y): HA 4.644 4.644 4.543 0.101 RESID 227 (Y): C 177.169 177.169 177.111 0.058 RESID 227 (Y): CA 57.487 57.487 58.931 -1.444 RESID 227 (Y): CB 39.092 39.092 39.074 0.018 RESID 227 (Y): H 8.690 8.690 8.735 -0.045 RESID 228 (T): N 116.314 116.314 114.156 2.158 RESID 228 (T): HA 4.595 4.595 4.394 0.201 RESID 228 (T): CA 59.910 59.910 59.436 0.474 RESID 228 (T): CB 68.384 68.384 69.039 -0.655 RESID 228 (T): H 8.940 8.940 8.611 0.329 RESID 229 (P): HA 4.173 4.173 4.251 -0.078 RESID 229 (P): C 179.618 179.618 178.637 0.981 RESID 229 (P): CA 65.953 65.953 65.059 0.894 RESID 229 (P): CB 31.560 31.560 31.719 -0.159 RESID 230 (E): N 117.353 117.353 119.361 -2.008 RESID 230 (E): HA 4.006 4.006 4.049 -0.043 RESID 230 (E): C 179.476 179.476 178.477 0.999 RESID 230 (E): CA 60.142 60.142 59.322 0.820 RESID 230 (E): CB 28.815 28.815 29.437 -0.622 RESID 230 (E): H 8.716 8.716 8.719 -0.003 RESID 231 (E): N 121.999 121.999 118.756 3.243 RESID 231 (E): HA 3.881 3.881 4.114 -0.233 RESID 231 (E): C 178.668 178.668 179.403 -0.735 RESID 231 (E): CA 59.787 59.787 58.961 0.826 RESID 231 (E): CB 31.322 31.322 29.565 1.757 RESID 231 (E): H 7.915 7.915 7.768 0.147 RESID 232 (I): N 119.786 119.786 119.604 0.182 RESID 232 (I): HA 3.656 3.656 3.655 0.001 RESID 232 (I): C 178.076 178.076 177.785 0.291 RESID 232 (I): CA 63.626 63.626 65.401 -1.775 RESID 232 (I): CB 36.254 36.254 37.749 -1.495 RESID 232 (I): H 8.244 8.244 7.549 0.695 RESID 233 (E): N 119.087 119.087 120.127 -1.040 RESID 233 (E): HA 3.971 3.971 3.938 0.033 RESID 233 (E): C 179.542 179.542 178.912 0.630 RESID 233 (E): CA 59.405 59.405 59.605 -0.200 RESID 233 (E): CB 29.069 29.069 29.352 -0.283 RESID 233 (E): H 7.809 7.809 8.086 -0.277 RESID 234 (K): N 120.353 120.353 119.749 0.604 RESID 234 (K): HA 4.100 4.100 4.144 -0.044 RESID 234 (K): C 178.477 178.477 179.053 -0.576 RESID 234 (K): CA 58.930 58.930 58.636 0.294 RESID 234 (K): CB 32.032 32.032 32.199 -0.167 RESID 234 (K): H 7.837 7.837 8.010 -0.173 RESID 235 (L): N 121.673 121.673 118.448 3.225 RESID 235 (L): HA 3.953 3.953 4.182 -0.229 RESID 235 (L): C 177.873 177.873 178.815 -0.942 RESID 235 (L): CA 58.508 58.508 58.408 0.100 RESID 235 (L): CB 41.722 41.722 41.531 0.191 RESID 235 (L): H 8.869 8.869 7.883 0.986 RESID 236 (K): N 117.579 117.579 119.114 -1.535 RESID 236 (K): HA 3.825 3.825 3.933 -0.108 RESID 236 (K): C 179.525 179.525 178.829 0.696 RESID 236 (K): CA 60.457 60.457 60.362 0.095 RESID 236 (K): CB 32.362 32.362 32.051 0.311 RESID 236 (K): H 7.983 7.983 7.929 0.054 RESID 237 (E): N 118.826 118.826 120.510 -1.684 RESID 237 (E): HA 4.001 4.001 4.060 -0.059 RESID 237 (E): C 179.829 179.829 178.982 0.847 RESID 237 (E): CA 59.141 59.141 59.445 -0.304 RESID 237 (E): CB 29.644 29.644 29.662 -0.018 RESID 237 (E): H 7.415 7.415 7.853 -0.438 RESID 238 (L): N 121.001 121.001 119.108 1.893 RESID 238 (L): HA 4.045 4.045 4.184 -0.139 RESID 238 (L): C 178.887 178.887 179.014 -0.127 RESID 238 (L): CA 57.609 57.609 57.786 -0.177 RESID 238 (L): CB 43.211 43.211 41.561 1.650 RESID 238 (L): H 8.869 8.869 8.167 0.702 RESID 239 (R): N 120.265 120.265 119.778 0.487 RESID 239 (R): HA 4.039 4.039 4.187 -0.148 RESID 239 (R): C 179.553 179.553 178.403 1.150 RESID 239 (R): CA 58.350 58.350 58.888 -0.538 RESID 239 (R): CB 29.602 29.602 29.844 -0.242 RESID 239 (R): H 8.601 8.601 7.651 0.950 RESID 240 (I): N 120.732 120.732 118.830 1.902 RESID 240 (I): HA 3.636 3.636 3.744 -0.108 RESID 240 (I): C 177.912 177.912 178.094 -0.182 RESID 240 (I): CA 64.634 64.634 64.140 0.494 RESID 240 (I): CB 37.720 37.720 37.947 -0.227 RESID 240 (I): H 7.318 7.318 7.653 -0.335 RESID 241 (K): N 118.054 118.054 118.590 -0.536 RESID 241 (K): HA 3.851 3.851 4.036 -0.185 RESID 241 (K): C 178.182 178.182 178.220 -0.038 RESID 241 (K): CA 58.773 58.773 58.926 -0.153 RESID 241 (K): CB 33.660 33.660 32.807 0.853 RESID 241 (K): H 7.278 7.278 7.743 -0.465 RESID 242 (H): N 112.806 112.806 113.297 -0.491 RESID 242 (H): HA 4.718 4.718 4.664 0.054 RESID 242 (H): C 176.603 176.603 175.584 1.019 RESID 242 (H): CA 55.771 55.771 56.926 -1.155 RESID 242 (H): CB 30.989 30.989 32.284 -1.295 RESID 242 (H): H 8.506 8.506 7.958 0.548 RESID 243 (G): N 112.851 112.851 107.876 4.975 RESID 243 (G): C 173.136 173.136 173.043 0.093 RESID 243 (G): CA 47.430 47.430 44.376 3.054 RESID 243 (G): H 7.947 7.947 7.614 0.333 RESID 244 (N): N 122.725 122.725 121.506 1.219 RESID 244 (N): HA 3.293 3.293 3.961 -0.668 RESID 244 (N): C 174.414 174.414 174.002 0.412 RESID 244 (N): CA 50.881 50.881 52.975 -2.094 RESID 244 (N): CB 36.807 36.807 37.127 -0.320 RESID 244 (N): H 8.054 8.054 8.505 -0.451 RESID 245 (D): N 118.293 118.293 122.010 -3.717 RESID 245 (D): HA 4.502 4.502 4.894 -0.392 RESID 245 (D): C 175.971 175.971 176.177 -0.206 RESID 245 (D): CA 51.486 51.486 53.100 -1.614 RESID 245 (D): CB 38.080 38.080 39.987 -1.907 RESID 245 (D): H 7.120 7.120 7.582 -0.462 RESID 246 (W): N 124.302 124.302 120.315 3.987 RESID 246 (W): HA 4.301 4.301 4.151 0.150 RESID 246 (W): C 178.225 178.225 177.976 0.249 RESID 246 (W): CA 58.571 58.571 60.953 -2.382 RESID 246 (W): CB 30.089 30.089 28.966 1.123 RESID 246 (W): H 7.354 7.354 7.633 -0.279 RESID 247 (A): N 119.132 119.132 121.217 -2.085 RESID 247 (A): HA 4.087 4.087 4.108 -0.021 RESID 247 (A): C 180.701 180.701 179.734 0.967 RESID 247 (A): CA 55.270 55.270 54.967 0.303 RESID 247 (A): CB 18.033 18.033 18.229 -0.196 RESID 247 (A): H 8.549 8.549 8.321 0.228 RESID 248 (T): N 118.584 118.584 116.351 2.233 RESID 248 (T): HA 3.696 3.696 3.999 -0.303 RESID 248 (T): C 176.513 176.513 176.705 -0.192 RESID 248 (T): CA 65.992 65.992 66.243 -0.252 RESID 248 (T): CB 67.443 67.443 68.370 -0.926 RESID 248 (T): H 7.273 7.273 7.584 -0.311 RESID 249 (I): N 122.044 122.044 121.692 0.352 RESID 249 (I): HA 3.322 3.322 3.546 -0.224 RESID 249 (I): C 177.215 177.215 178.022 -0.807 RESID 249 (I): CA 66.362 66.362 65.396 0.966 RESID 249 (I): CB 38.484 38.484 37.506 0.978 RESID 249 (I): H 7.771 7.771 8.193 -0.422 RESID 250 (G): N 106.132 106.132 106.535 -0.403 RESID 250 (G): C 176.626 176.626 175.548 1.078 RESID 250 (G): CA 48.401 48.401 47.245 1.156 RESID 250 (G): H 8.973 8.973 8.216 0.757 RESID 251 (A): N 123.692 123.692 124.847 -1.155 RESID 251 (A): HA 4.111 4.111 4.051 0.060 RESID 251 (A): C 180.241 180.241 179.205 1.036 RESID 251 (A): CA 55.050 55.050 54.718 0.332 RESID 251 (A): CB 17.749 17.749 18.526 -0.777 RESID 251 (A): H 7.895 7.895 7.898 -0.003 RESID 252 (A): N 119.434 119.434 120.152 -0.718 RESID 252 (A): HA 4.120 4.120 4.206 -0.086 RESID 252 (A): C 179.120 179.120 178.982 0.138 RESID 252 (A): CA 54.361 54.361 54.210 0.151 RESID 252 (A): CB 19.017 19.017 18.486 0.531 RESID 252 (A): H 7.479 7.479 7.507 -0.028 RESID 253 (L): N 116.101 116.101 116.373 -0.272 RESID 253 (L): HA 4.348 4.348 4.264 0.084 RESID 253 (L): C 177.095 177.095 177.674 -0.579 RESID 253 (L): CA 54.491 54.491 55.282 -0.791 RESID 253 (L): CB 44.174 44.174 42.764 1.410 RESID 253 (L): H 7.572 7.572 7.513 0.059 RESID 254 (G): N 109.956 109.956 105.920 4.036 RESID 254 (G): C 174.170 174.170 174.521 -0.351 RESID 254 (G): CA 46.657 46.657 45.240 1.417 RESID 254 (G): H 8.062 8.062 8.001 0.061 RESID 255 (R): N 118.180 118.180 118.290 -0.110 RESID 255 (R): HA 4.624 4.624 4.794 -0.170 RESID 255 (R): C 175.364 175.364 174.740 0.624 RESID 255 (R): CA 53.082 53.082 53.218 -0.136 RESID 255 (R): CB 36.367 36.367 32.653 3.714 RESID 255 (R): H 8.225 8.225 8.170 0.055 RESID 256 (S): N 116.617 116.617 114.647 1.970 RESID 256 (S): HA 4.227 4.227 4.626 -0.399 RESID 256 (S): C 174.661 174.661 175.886 -1.225 RESID 256 (S): CA 57.506 57.506 56.660 0.846 RESID 256 (S): CB 64.352 64.352 64.691 -0.339 RESID 256 (S): H 8.651 8.651 8.601 0.050 RESID 257 (A): N 124.414 124.414 130.617 -6.203 RESID 257 (A): HA 3.943 3.943 4.457 -0.514 RESID 257 (A): C 179.474 179.474 179.307 0.167 RESID 257 (A): CA 55.005 55.005 54.737 0.268 RESID 257 (A): CB 18.257 18.257 18.805 -0.548 RESID 257 (A): H 8.824 8.824 8.936 -0.112 RESID 258 (S): N 110.584 110.584 113.633 -3.049 RESID 258 (S): HA 3.806 3.806 4.169 -0.363 RESID 258 (S): C 175.928 175.928 176.432 -0.504 RESID 258 (S): CA 61.159 61.159 61.604 -0.445 RESID 258 (S): CB 62.312 62.312 62.723 -0.411 RESID 258 (S): H 8.195 8.195 8.027 0.168 RESID 259 (S): N 116.998 116.998 118.116 -1.118 RESID 259 (S): HA 4.138 4.138 4.390 -0.252 RESID 259 (S): C 177.886 177.886 177.037 0.849 RESID 259 (S): CA 60.594 60.594 61.419 -0.824 RESID 259 (S): CB 63.387 63.387 62.835 0.552 RESID 259 (S): H 7.720 7.720 8.236 -0.516 RESID 260 (V): N 117.259 117.259 118.827 -1.568 RESID 260 (V): HA 3.832 3.832 3.909 -0.077 RESID 260 (V): C 177.318 177.318 177.152 0.166 RESID 260 (V): CA 65.446 65.446 65.615 -0.169 RESID 260 (V): CB 31.553 31.553 30.881 0.672 RESID 260 (V): H 7.777 7.777 7.704 0.073 RESID 261 (K): N 122.802 122.802 120.750 2.052 RESID 261 (K): HA 2.098 2.098 2.761 -0.663 RESID 261 (K): C 178.900 178.900 178.139 0.761 RESID 261 (K): CA 59.512 59.512 59.356 0.156 RESID 261 (K): CB 31.981 31.981 31.478 0.503 RESID 261 (K): H 7.665 7.665 7.643 0.022 RESID 262 (D): N 118.174 118.174 118.937 -0.763 RESID 262 (D): HA 4.117 4.117 4.303 -0.186 RESID 262 (D): C 178.460 178.460 178.518 -0.058 RESID 262 (D): CA 56.963 56.963 57.028 -0.065 RESID 262 (D): CB 40.445 40.445 40.847 -0.402 RESID 262 (D): H 7.713 7.713 8.010 -0.297 RESID 263 (R): N 119.771 119.771 120.032 -0.261 RESID 263 (R): HA 3.955 3.955 4.079 -0.124 RESID 263 (R): C 179.188 179.188 178.375 0.813 RESID 263 (R): CA 56.855 56.855 58.674 -1.819 RESID 263 (R): CB 29.013 29.013 29.675 -0.662 RESID 263 (R): H 8.010 8.010 7.765 0.245 RESID 264 (C): N 116.472 116.472 115.740 0.732 RESID 264 (C): HA 4.178 4.178 4.316 -0.138 RESID 264 (C): C 176.746 176.746 176.005 0.741 RESID 264 (C): CA 63.130 63.130 61.568 1.562 RESID 264 (C): CB 27.294 27.294 27.721 -0.427 RESID 264 (C): H 7.987 7.987 7.701 0.286 RESID 265 (R): N 121.561 121.561 119.964 1.597 RESID 265 (R): HA 4.008 4.008 4.167 -0.159 RESID 265 (R): C 177.611 177.611 176.904 0.707 RESID 265 (R): CA 58.705 58.705 57.937 0.768 RESID 265 (R): CB 29.649 29.649 29.939 -0.290 RESID 265 (R): H 7.613 7.613 7.594 0.019 RESID 266 (L): N 118.172 118.172 120.365 -2.193 RESID 266 (L): HA 4.151 4.151 4.259 -0.108 RESID 266 (L): C 177.987 177.987 177.682 0.305 RESID 266 (L): CA 55.784 55.784 56.177 -0.393 RESID 266 (L): CB 42.058 42.058 42.964 -0.906 RESID 266 (L): H 7.448 7.448 7.899 -0.451 RESID 267 (M): N 118.663 118.663 114.752 3.911 RESID 267 (M): HA 4.260 4.260 4.040 0.220 RESID 267 (M): C 176.117 176.117 174.700 1.417 RESID 267 (M): CA 56.508 56.508 56.436 0.072 RESID 267 (M): CB 33.128 33.128 30.610 2.518 RESID 267 (M): H 7.533 7.533 7.760 -0.227 RESID 268 (K): N 121.144 121.144 119.694 1.450 RESID 268 (K): HA 4.193 4.193 4.586 -0.393 RESID 268 (K): C 176.567 176.567 175.148 1.419 RESID 268 (K): CA 56.833 56.833 55.590 1.243 RESID 268 (K): CB 32.668 32.668 33.483 -0.815 RESID 268 (K): H 7.916 7.916 7.898 0.018 RESID 269 (D): N 120.926 120.926 126.372 -5.446 RESID 269 (D): HA 4.581 4.581 4.643 -0.062 RESID 269 (D): C 176.667 176.667 175.983 0.684 RESID 269 (D): CA 54.651 54.651 54.704 -0.053 RESID 269 (D): CB 41.107 41.107 40.350 0.757 RESID 269 (D): H 8.283 8.283 8.442 -0.159 RESID 270 (T): N 113.294 113.294 120.626 -7.332 RESID 270 (T): HA 4.288 4.288 4.479 -0.191 RESID 270 (T): CA 62.027 62.027 61.959 0.068 RESID 270 (T): CB 69.710 69.710 68.217 1.493 RESID 270 (T): H 7.980 7.980 7.964 0.016 RESID 271 (C): N 120.933 120.933 124.523 -3.590 RESID 271 (C): HA 4.434 4.434 4.244 0.190 RESID 271 (C): C 174.322 174.322 174.929 -0.607 RESID 271 (C): CA 58.750 58.750 58.471 0.279 RESID 271 (C): CB 27.795 27.795 27.509 0.286 RESID 271 (C): H 8.265 8.265 8.563 -0.298 RESID 272 (N): N 121.377 121.377 120.095 1.282 RESID 272 (N): HA 4.760 4.760 4.634 0.126 RESID 272 (N): C 175.301 175.301 175.463 -0.162 RESID 272 (N): CA 53.361 53.361 54.053 -0.693 RESID 272 (N): CB 38.863 38.863 38.155 0.708 RESID 272 (N): H 8.464 8.464 8.093 0.371 RESID 273 (T): N 113.682 113.682 116.089 -2.407 RESID 273 (T): HA 4.292 4.292 4.328 -0.036 RESID 273 (T): C 174.231 174.231 174.592 -0.361 RESID 273 (T): CA 61.759 61.759 62.454 -0.695 RESID 273 (T): CB 69.779 69.779 69.303 0.476 RESID 273 (T): H 8.067 8.067 8.302 -0.235 N HA C CA CB H RESID 222 (N): -4.031 -0.249 0.489 -0.081 -0.662 -0.162 RESID 223 (H): -6.013 -0.133 -0.358 -0.031 -0.665 -0.426 RESID 224 (V): -5.208 0.212 -0.934 -1.715 0.953 -0.206 RESID 225 (G): 1.418 ----- 0.670 -1.206 ----- -0.409 RESID 226 (K): 4.268 -0.248 2.093 2.337 -1.310 0.680 RESID 227 (Y): 4.256 0.101 0.058 -1.444 0.018 -0.045 RESID 228 (T): 2.158 0.201 ----- 0.474 -0.655 0.329 RESID 229 (P): ----- -0.078 0.981 0.894 -0.159 ----- RESID 230 (E): -2.008 -0.043 0.999 0.820 -0.622 -0.003 RESID 231 (E): 3.243 -0.233 -0.735 0.826 1.757 0.147 RESID 232 (I): 0.182 0.001 0.291 -1.775 -1.495 0.695 RESID 233 (E): -1.040 0.033 0.630 -0.200 -0.283 -0.277 RESID 234 (K): 0.604 -0.044 -0.576 0.294 -0.167 -0.173 RESID 235 (L): 3.225 -0.229 -0.942 0.100 0.191 0.986 RESID 236 (K): -1.535 -0.108 0.696 0.095 0.311 0.054 RESID 237 (E): -1.684 -0.059 0.847 -0.304 -0.018 -0.438 RESID 238 (L): 1.893 -0.139 -0.127 -0.177 1.650 0.702 RESID 239 (R): 0.487 -0.148 1.150 -0.538 -0.242 0.950 RESID 240 (I): 1.902 -0.108 -0.182 0.494 -0.227 -0.335 RESID 241 (K): -0.536 -0.185 -0.038 -0.153 0.853 -0.465 RESID 242 (H): -0.491 0.054 1.019 -1.155 -1.295 0.548 RESID 243 (G): 4.975 ----- 0.093 3.054 ----- 0.333 RESID 244 (N): 1.219 -0.668 0.412 -2.094 -0.320 -0.451 RESID 245 (D): -3.717 -0.392 -0.206 -1.614 -1.907 -0.462 RESID 246 (W): 3.987 0.150 0.249 -2.382 1.123 -0.279 RESID 247 (A): -2.085 -0.021 0.967 0.303 -0.196 0.228 RESID 248 (T): 2.233 -0.303 -0.192 -0.252 -0.926 -0.311 RESID 249 (I): 0.352 -0.224 -0.807 0.966 0.978 -0.422 RESID 250 (G): -0.403 ----- 1.078 1.156 ----- 0.757 RESID 251 (A): -1.155 0.060 1.036 0.332 -0.777 -0.003 RESID 252 (A): -0.718 -0.086 0.138 0.151 0.531 -0.028 RESID 253 (L): -0.272 0.084 -0.579 -0.791 1.410 0.059 RESID 254 (G): 4.036 ----- -0.351 1.417 ----- 0.061 RESID 255 (R): -0.110 -0.170 0.624 -0.136 3.714 0.055 RESID 256 (S): 1.970 -0.399 -1.225 0.846 -0.339 0.050 RESID 257 (A): -6.203 -0.514 0.167 0.268 -0.548 -0.112 RESID 258 (S): -3.049 -0.363 -0.504 -0.445 -0.411 0.168 RESID 259 (S): -1.118 -0.252 0.849 -0.824 0.552 -0.516 RESID 260 (V): -1.568 -0.077 0.166 -0.169 0.672 0.073 RESID 261 (K): 2.052 -0.663 0.761 0.156 0.503 0.022 RESID 262 (D): -0.763 -0.186 -0.058 -0.065 -0.402 -0.297 RESID 263 (R): -0.261 -0.124 0.813 -1.819 -0.662 0.245 RESID 264 (C): 0.732 -0.138 0.741 1.562 -0.427 0.286 RESID 265 (R): 1.597 -0.159 0.707 0.768 -0.290 0.019 RESID 266 (L): -2.193 -0.108 0.305 -0.393 -0.906 -0.451 RESID 267 (M): 3.911 0.220 1.417 0.072 2.518 -0.227 RESID 268 (K): 1.450 -0.393 1.419 1.243 -0.815 0.018 RESID 269 (D): -5.446 -0.062 0.684 -0.053 0.757 -0.159 RESID 270 (T): -7.332 -0.191 ----- 0.068 1.493 0.016 RESID 271 (C): -3.590 0.190 -0.607 0.279 0.286 -0.298 RESID 272 (N): 1.282 0.126 -0.162 -0.693 0.708 0.371 RESID 273 (T): -2.407 -0.036 -0.361 -0.695 0.476 -0.235 DATA CS_STAT_INFO N RMS: 2.896 ppm Count: 52 Average Difference: 0.240 +/- 2.914 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 57 Average Difference: 0.100 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.760 ppm Count: 51 Average Difference: -0.282 +/- 0.712 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 53 Average Difference: 0.038 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 49 Average Difference: -0.079 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 52 Average Difference: -0.010 +/- 0.382 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 120.032 0.909 RESID 221 (R): HA 4.161 4.161 3.941 0.220 RESID 221 (R): C 176.038 176.038 175.551 0.487 RESID 221 (R): CA 56.257 56.257 58.323 -2.066 RESID 221 (R): CB 30.310 30.310 29.128 1.182 RESID 221 (R): H 8.226 8.226 8.608 -0.382 RESID 222 (N): N 118.424 118.424 118.705 -0.281 RESID 222 (N): HA 4.566 4.566 4.970 -0.404 RESID 222 (N): C 174.960 174.960 173.348 1.612 RESID 222 (N): CA 53.207 53.207 52.839 0.368 RESID 222 (N): CB 38.833 38.833 40.703 -1.870 RESID 222 (N): H 8.273 8.273 8.145 0.128 RESID 223 (H): N 119.384 119.384 124.913 -5.529 RESID 223 (H): HA 4.603 4.603 4.504 0.099 RESID 223 (H): C 174.450 174.450 174.738 -0.288 RESID 223 (H): CA 55.691 55.691 57.506 -1.815 RESID 223 (H): CB 29.526 29.526 29.355 0.171 RESID 223 (H): H 8.325 8.325 8.915 -0.590 RESID 224 (V): N 118.970 118.970 126.622 -7.652 RESID 224 (V): HA 4.203 4.203 4.016 0.186 RESID 224 (V): C 176.317 176.317 175.782 0.535 RESID 224 (V): CA 61.706 61.706 62.594 -0.888 RESID 224 (V): CB 33.110 33.110 32.950 0.161 RESID 224 (V): H 8.049 8.049 8.482 -0.433 RESID 225 (G): N 111.088 111.088 107.034 4.054 RESID 225 (G): C 174.612 174.612 173.849 0.763 RESID 225 (G): CA 44.748 44.748 45.569 -0.821 RESID 225 (G): H 8.389 8.389 7.280 1.109 RESID 226 (K): N 121.986 121.986 118.628 3.358 RESID 226 (K): HA 4.269 4.269 4.609 -0.340 RESID 226 (K): C 176.694 176.694 176.287 0.407 RESID 226 (K): CA 56.709 56.709 56.493 0.215 RESID 226 (K): CB 32.877 32.877 33.261 -0.384 RESID 226 (K): H 8.264 8.264 8.185 0.079 RESID 227 (Y): N 124.429 124.429 116.919 7.510 RESID 227 (Y): HA 4.644 4.644 4.579 0.065 RESID 227 (Y): C 177.169 177.169 174.651 2.518 RESID 227 (Y): CA 57.487 57.487 55.254 2.233 RESID 227 (Y): CB 39.092 39.092 40.063 -0.971 RESID 227 (Y): H 8.690 8.690 7.722 0.968 RESID 228 (T): N 116.314 116.314 110.668 5.646 RESID 228 (T): HA 4.595 4.595 4.873 -0.278 RESID 228 (T): CA 59.910 59.910 58.386 1.524 RESID 228 (T): CB 68.384 68.384 69.716 -1.331 RESID 228 (T): H 8.940 8.940 8.238 0.702 RESID 229 (P): HA 4.173 4.173 4.319 -0.146 RESID 229 (P): C 179.618 179.618 178.484 1.134 RESID 229 (P): CA 65.953 65.953 65.422 0.531 RESID 229 (P): CB 31.560 31.560 31.793 -0.233 RESID 230 (E): N 117.353 117.353 118.836 -1.483 RESID 230 (E): HA 4.006 4.006 4.044 -0.038 RESID 230 (E): C 179.476 179.476 178.683 0.793 RESID 230 (E): CA 60.142 60.142 59.638 0.504 RESID 230 (E): CB 28.815 28.815 28.743 0.072 RESID 230 (E): H 8.716 8.716 8.556 0.160 RESID 231 (E): N 121.999 121.999 120.241 1.758 RESID 231 (E): HA 3.881 3.881 4.119 -0.238 RESID 231 (E): C 178.668 178.668 178.927 -0.259 RESID 231 (E): CA 59.787 59.787 59.188 0.599 RESID 231 (E): CB 31.322 31.322 29.223 2.099 RESID 231 (E): H 7.915 7.915 7.569 0.346 RESID 232 (I): N 119.786 119.786 119.681 0.105 RESID 232 (I): HA 3.656 3.656 3.823 -0.167 RESID 232 (I): C 178.076 178.076 177.787 0.289 RESID 232 (I): CA 63.626 63.626 64.791 -1.165 RESID 232 (I): CB 36.254 36.254 38.000 -1.746 RESID 232 (I): H 8.244 8.244 7.493 0.751 RESID 233 (E): N 119.087 119.087 120.098 -1.011 RESID 233 (E): HA 3.971 3.971 3.929 0.042 RESID 233 (E): C 179.542 179.542 178.922 0.620 RESID 233 (E): CA 59.405 59.405 59.703 -0.298 RESID 233 (E): CB 29.069 29.069 29.565 -0.496 RESID 233 (E): H 7.809 7.809 8.077 -0.268 RESID 234 (K): N 120.353 120.353 120.070 0.283 RESID 234 (K): HA 4.100 4.100 4.132 -0.032 RESID 234 (K): C 178.477 178.477 179.008 -0.531 RESID 234 (K): CA 58.930 58.930 58.584 0.346 RESID 234 (K): CB 32.032 32.032 32.123 -0.091 RESID 234 (K): H 7.837 7.837 7.882 -0.045 RESID 235 (L): N 121.673 121.673 118.410 3.263 RESID 235 (L): HA 3.953 3.953 4.088 -0.135 RESID 235 (L): C 177.873 177.873 178.849 -0.976 RESID 235 (L): CA 58.508 58.508 58.318 0.190 RESID 235 (L): CB 41.722 41.722 41.473 0.249 RESID 235 (L): H 8.869 8.869 7.805 1.064 RESID 236 (K): N 117.579 117.579 118.765 -1.186 RESID 236 (K): HA 3.825 3.825 4.009 -0.184 RESID 236 (K): C 179.525 179.525 178.927 0.598 RESID 236 (K): CA 60.457 60.457 59.817 0.640 RESID 236 (K): CB 32.362 32.362 32.056 0.306 RESID 236 (K): H 7.983 7.983 8.052 -0.069 RESID 237 (E): N 118.826 118.826 120.792 -1.966 RESID 237 (E): HA 4.001 4.001 4.085 -0.084 RESID 237 (E): C 179.829 179.829 178.961 0.868 RESID 237 (E): CA 59.141 59.141 59.134 0.007 RESID 237 (E): CB 29.644 29.644 29.423 0.221 RESID 237 (E): H 7.415 7.415 7.732 -0.317 RESID 238 (L): N 121.001 121.001 118.827 2.174 RESID 238 (L): HA 4.045 4.045 4.062 -0.017 RESID 238 (L): C 178.887 178.887 178.989 -0.102 RESID 238 (L): CA 57.609 57.609 57.256 0.353 RESID 238 (L): CB 43.211 43.211 41.073 2.138 RESID 238 (L): H 8.869 8.869 8.003 0.866 RESID 239 (R): N 120.265 120.265 119.337 0.928 RESID 239 (R): HA 4.039 4.039 3.936 0.103 RESID 239 (R): C 179.553 179.553 178.732 0.821 RESID 239 (R): CA 58.350 58.350 58.602 -0.252 RESID 239 (R): CB 29.602 29.602 29.520 0.082 RESID 239 (R): H 8.601 8.601 7.799 0.802 RESID 240 (I): N 120.732 120.732 116.251 4.481 RESID 240 (I): HA 3.636 3.636 3.914 -0.278 RESID 240 (I): C 177.912 177.912 177.700 0.212 RESID 240 (I): CA 64.634 64.634 62.739 1.895 RESID 240 (I): CB 37.720 37.720 36.772 0.948 RESID 240 (I): H 7.318 7.318 7.426 -0.108 RESID 241 (K): N 118.054 118.054 118.886 -0.832 RESID 241 (K): HA 3.851 3.851 4.215 -0.364 RESID 241 (K): C 178.182 178.182 178.098 0.084 RESID 241 (K): CA 58.773 58.773 58.197 0.576 RESID 241 (K): CB 33.660 33.660 33.167 0.493 RESID 241 (K): H 7.278 7.278 7.623 -0.345 RESID 242 (H): N 112.806 112.806 115.423 -2.617 RESID 242 (H): HA 4.718 4.718 4.687 0.031 RESID 242 (H): C 176.603 176.603 175.774 0.829 RESID 242 (H): CA 55.771 55.771 55.535 0.236 RESID 242 (H): CB 30.989 30.989 31.230 -0.241 RESID 242 (H): H 8.506 8.506 8.219 0.287 RESID 243 (G): N 112.851 112.851 110.057 2.794 RESID 243 (G): C 173.136 173.136 174.491 -1.355 RESID 243 (G): CA 47.430 47.430 47.143 0.287 RESID 243 (G): H 7.947 7.947 8.286 -0.339 RESID 244 (N): N 122.725 122.725 121.625 1.100 RESID 244 (N): HA 3.293 3.293 4.437 -1.144 RESID 244 (N): C 174.414 174.414 174.576 -0.162 RESID 244 (N): CA 50.881 50.881 52.128 -1.247 RESID 244 (N): CB 36.807 36.807 39.613 -2.806 RESID 244 (N): H 8.054 8.054 8.101 -0.047 RESID 245 (D): N 118.293 118.293 122.495 -4.202 RESID 245 (D): HA 4.502 4.502 4.347 0.155 RESID 245 (D): C 175.971 175.971 176.705 -0.734 RESID 245 (D): CA 51.486 51.486 54.865 -3.379 RESID 245 (D): CB 38.080 38.080 41.157 -3.077 RESID 245 (D): H 7.120 7.120 7.651 -0.531 RESID 246 (W): N 124.302 124.302 125.149 -0.847 RESID 246 (W): HA 4.301 4.301 4.539 -0.238 RESID 246 (W): C 178.225 178.225 177.178 1.047 RESID 246 (W): CA 58.571 58.571 58.976 -0.405 RESID 246 (W): CB 30.089 30.089 29.535 0.554 RESID 246 (W): H 7.354 7.354 8.165 -0.811 RESID 247 (A): N 119.132 119.132 121.174 -2.042 RESID 247 (A): HA 4.087 4.087 4.300 -0.213 RESID 247 (A): C 180.701 180.701 179.103 1.598 RESID 247 (A): CA 55.270 55.270 55.238 0.032 RESID 247 (A): CB 18.033 18.033 18.438 -0.405 RESID 247 (A): H 8.549 8.549 8.191 0.358 RESID 248 (T): N 118.584 118.584 116.031 2.553 RESID 248 (T): HA 3.696 3.696 4.157 -0.461 RESID 248 (T): C 176.513 176.513 176.936 -0.423 RESID 248 (T): CA 65.992 65.992 65.985 0.007 RESID 248 (T): CB 67.443 67.443 68.865 -1.422 RESID 248 (T): H 7.273 7.273 8.162 -0.889 RESID 249 (I): N 122.044 122.044 123.158 -1.114 RESID 249 (I): HA 3.322 3.322 3.481 -0.159 RESID 249 (I): C 177.215 177.215 177.815 -0.600 RESID 249 (I): CA 66.362 66.362 65.390 0.972 RESID 249 (I): CB 38.484 38.484 37.489 0.995 RESID 249 (I): H 7.771 7.771 7.854 -0.083 RESID 250 (G): N 106.132 106.132 106.491 -0.359 RESID 250 (G): C 176.626 176.626 175.469 1.157 RESID 250 (G): CA 48.401 48.401 47.194 1.207 RESID 250 (G): H 8.973 8.973 8.147 0.826 RESID 251 (A): N 123.692 123.692 123.894 -0.202 RESID 251 (A): HA 4.111 4.111 4.066 0.045 RESID 251 (A): C 180.241 180.241 179.174 1.067 RESID 251 (A): CA 55.050 55.050 54.618 0.432 RESID 251 (A): CB 17.749 17.749 18.516 -0.767 RESID 251 (A): H 7.895 7.895 7.838 0.057 RESID 252 (A): N 119.434 119.434 120.759 -1.325 RESID 252 (A): HA 4.120 4.120 4.165 -0.045 RESID 252 (A): C 179.120 179.120 179.228 -0.108 RESID 252 (A): CA 54.361 54.361 54.354 0.007 RESID 252 (A): CB 19.017 19.017 18.776 0.241 RESID 252 (A): H 7.479 7.479 7.618 -0.139 RESID 253 (L): N 116.101 116.101 115.667 0.434 RESID 253 (L): HA 4.348 4.348 4.353 -0.005 RESID 253 (L): C 177.095 177.095 177.791 -0.696 RESID 253 (L): CA 54.491 54.491 54.984 -0.493 RESID 253 (L): CB 44.174 44.174 42.620 1.554 RESID 253 (L): H 7.572 7.572 7.692 -0.120 RESID 254 (G): N 109.956 109.956 105.011 4.945 RESID 254 (G): C 174.170 174.170 174.803 -0.633 RESID 254 (G): CA 46.657 46.657 45.507 1.150 RESID 254 (G): H 8.062 8.062 7.577 0.485 RESID 255 (R): N 118.180 118.180 119.413 -1.233 RESID 255 (R): HA 4.624 4.624 4.924 -0.300 RESID 255 (R): C 175.364 175.364 175.955 -0.591 RESID 255 (R): CA 53.082 53.082 52.916 0.166 RESID 255 (R): CB 36.367 36.367 32.155 4.212 RESID 255 (R): H 8.225 8.225 7.826 0.399 RESID 256 (S): N 116.617 116.617 117.183 -0.566 RESID 256 (S): HA 4.227 4.227 4.569 -0.342 RESID 256 (S): C 174.661 174.661 175.518 -0.857 RESID 256 (S): CA 57.506 57.506 58.604 -1.098 RESID 256 (S): CB 64.352 64.352 64.006 0.346 RESID 256 (S): H 8.651 8.651 8.191 0.460 RESID 257 (A): N 124.414 124.414 130.582 -6.168 RESID 257 (A): HA 3.943 3.943 4.234 -0.291 RESID 257 (A): C 179.474 179.474 179.410 0.064 RESID 257 (A): CA 55.005 55.005 54.989 0.016 RESID 257 (A): CB 18.257 18.257 18.610 -0.353 RESID 257 (A): H 8.824 8.824 8.958 -0.134 RESID 258 (S): N 110.584 110.584 114.807 -4.223 RESID 258 (S): HA 3.806 3.806 4.156 -0.350 RESID 258 (S): C 175.928 175.928 176.865 -0.937 RESID 258 (S): CA 61.159 61.159 61.446 -0.287 RESID 258 (S): CB 62.312 62.312 62.264 0.048 RESID 258 (S): H 8.195 8.195 8.441 -0.246 RESID 259 (S): N 116.998 116.998 117.399 -0.401 RESID 259 (S): HA 4.138 4.138 4.243 -0.105 RESID 259 (S): C 177.886 177.886 176.266 1.620 RESID 259 (S): CA 60.594 60.594 61.278 -0.684 RESID 259 (S): CB 63.387 63.387 62.567 0.820 RESID 259 (S): H 7.720 7.720 8.041 -0.321 RESID 260 (V): N 117.259 117.259 119.489 -2.230 RESID 260 (V): HA 3.832 3.832 3.863 -0.031 RESID 260 (V): C 177.318 177.318 177.189 0.129 RESID 260 (V): CA 65.446 65.446 65.947 -0.501 RESID 260 (V): CB 31.553 31.553 30.947 0.606 RESID 260 (V): H 7.777 7.777 8.055 -0.278 RESID 261 (K): N 122.802 122.802 120.994 1.808 RESID 261 (K): HA 2.098 2.098 2.685 -0.587 RESID 261 (K): C 178.900 178.900 177.782 1.118 RESID 261 (K): CA 59.512 59.512 59.523 -0.010 RESID 261 (K): CB 31.981 31.981 31.330 0.651 RESID 261 (K): H 7.665 7.665 7.664 0.001 RESID 262 (D): N 118.174 118.174 118.820 -0.646 RESID 262 (D): HA 4.117 4.117 4.221 -0.104 RESID 262 (D): C 178.460 178.460 178.760 -0.300 RESID 262 (D): CA 56.963 56.963 57.321 -0.357 RESID 262 (D): CB 40.445 40.445 40.676 -0.231 RESID 262 (D): H 7.713 7.713 7.754 -0.041 RESID 263 (R): N 119.771 119.771 118.961 0.810 RESID 263 (R): HA 3.955 3.955 4.152 -0.197 RESID 263 (R): C 179.188 179.188 178.725 0.463 RESID 263 (R): CA 56.855 56.855 57.921 -1.066 RESID 263 (R): CB 29.013 29.013 29.271 -0.258 RESID 263 (R): H 8.010 8.010 8.103 -0.093 RESID 264 (C): N 116.472 116.472 118.920 -2.448 RESID 264 (C): HA 4.178 4.178 4.334 -0.156 RESID 264 (C): C 176.746 176.746 176.764 -0.018 RESID 264 (C): CA 63.130 63.130 61.321 1.809 RESID 264 (C): CB 27.294 27.294 26.967 0.327 RESID 264 (C): H 7.987 7.987 8.045 -0.058 RESID 265 (R): N 121.561 121.561 121.080 0.481 RESID 265 (R): HA 4.008 4.008 4.106 -0.098 RESID 265 (R): C 177.611 177.611 178.301 -0.690 RESID 265 (R): CA 58.705 58.705 58.594 0.111 RESID 265 (R): CB 29.649 29.649 29.258 0.391 RESID 265 (R): H 7.613 7.613 8.036 -0.423 RESID 266 (L): N 118.172 118.172 119.380 -1.208 RESID 266 (L): HA 4.151 4.151 3.955 0.196 RESID 266 (L): C 177.987 177.987 178.553 -0.566 RESID 266 (L): CA 55.784 55.784 57.690 -1.906 RESID 266 (L): CB 42.058 42.058 42.068 -0.010 RESID 266 (L): H 7.448 7.448 7.888 -0.440 RESID 267 (M): N 118.663 118.663 116.157 2.506 RESID 267 (M): HA 4.260 4.260 4.202 0.058 RESID 267 (M): C 176.117 176.117 177.981 -1.864 RESID 267 (M): CA 56.508 56.508 57.917 -1.409 RESID 267 (M): CB 33.128 33.128 32.327 0.801 RESID 267 (M): H 7.533 7.533 7.821 -0.288 RESID 268 (K): N 121.144 121.144 117.108 4.036 RESID 268 (K): HA 4.193 4.193 4.377 -0.184 RESID 268 (K): C 176.567 176.567 177.690 -1.123 RESID 268 (K): CA 56.833 56.833 57.207 -0.374 RESID 268 (K): CB 32.668 32.668 33.330 -0.662 RESID 268 (K): H 7.916 7.916 7.804 0.112 RESID 269 (D): N 120.926 120.926 119.242 1.684 RESID 269 (D): HA 4.581 4.581 4.862 -0.281 RESID 269 (D): C 176.667 176.667 175.875 0.792 RESID 269 (D): CA 54.651 54.651 52.779 1.872 RESID 269 (D): CB 41.107 41.107 40.809 0.298 RESID 269 (D): H 8.283 8.283 8.201 0.082 RESID 270 (T): N 113.294 113.294 119.808 -6.514 RESID 270 (T): HA 4.288 4.288 4.120 0.168 RESID 270 (T): CA 62.027 62.027 64.374 -2.348 RESID 270 (T): CB 69.710 69.710 68.969 0.741 RESID 270 (T): H 7.980 7.980 8.611 -0.631 RESID 271 (C): N 120.933 120.933 118.602 2.331 RESID 271 (C): HA 4.434 4.434 4.804 -0.370 RESID 271 (C): C 174.322 174.322 173.545 0.777 RESID 271 (C): CA 58.750 58.750 55.874 2.876 RESID 271 (C): CB 27.795 27.795 28.758 -0.963 RESID 271 (C): H 8.265 8.265 7.739 0.526 RESID 272 (N): N 121.377 121.377 117.634 3.743 RESID 272 (N): HA 4.760 4.760 5.083 -0.324 RESID 272 (N): C 175.301 175.301 175.115 0.186 RESID 272 (N): CA 53.361 53.361 52.773 0.588 RESID 272 (N): CB 38.863 38.863 39.177 -0.314 RESID 272 (N): H 8.464 8.464 8.273 0.191 RESID 273 (T): N 113.682 113.682 119.742 -6.060 RESID 273 (T): HA 4.292 4.292 4.225 0.067 RESID 273 (T): C 174.231 174.231 174.941 -0.710 RESID 273 (T): CA 61.759 61.759 62.897 -1.138 RESID 273 (T): CB 69.779 69.779 69.338 0.441 RESID 273 (T): H 8.067 8.067 8.677 -0.610 N HA C CA CB H RESID 222 (N): -0.281 -0.404 1.612 0.368 -1.870 0.128 RESID 223 (H): -5.529 0.099 -0.288 -1.815 0.171 -0.590 RESID 224 (V): -7.652 0.186 0.535 -0.888 0.161 -0.433 RESID 225 (G): 4.054 ----- 0.763 -0.821 ----- 1.109 RESID 226 (K): 3.358 -0.340 0.407 0.215 -0.384 0.079 RESID 227 (Y): 7.510 0.065 2.518 2.233 -0.971 0.968 RESID 228 (T): 5.646 -0.278 ----- 1.524 -1.331 0.702 RESID 229 (P): ----- -0.146 1.134 0.531 -0.233 ----- RESID 230 (E): -1.483 -0.038 0.793 0.504 0.072 0.160 RESID 231 (E): 1.758 -0.238 -0.259 0.599 2.099 0.346 RESID 232 (I): 0.105 -0.167 0.289 -1.165 -1.746 0.751 RESID 233 (E): -1.011 0.042 0.620 -0.298 -0.496 -0.268 RESID 234 (K): 0.283 -0.032 -0.531 0.346 -0.091 -0.045 RESID 235 (L): 3.263 -0.135 -0.976 0.190 0.249 1.064 RESID 236 (K): -1.186 -0.184 0.598 0.640 0.306 -0.069 RESID 237 (E): -1.966 -0.084 0.868 0.007 0.221 -0.317 RESID 238 (L): 2.174 -0.017 -0.102 0.353 2.138 0.866 RESID 239 (R): 0.928 0.103 0.821 -0.252 0.082 0.802 RESID 240 (I): 4.481 -0.278 0.212 1.895 0.948 -0.108 RESID 241 (K): -0.832 -0.364 0.084 0.576 0.493 -0.345 RESID 242 (H): -2.617 0.031 0.829 0.236 -0.241 0.287 RESID 243 (G): 2.794 ----- -1.355 0.287 ----- -0.339 RESID 244 (N): 1.100 -1.144 -0.162 -1.247 -2.806 -0.047 RESID 245 (D): -4.202 0.155 -0.734 -3.379 -3.077 -0.531 RESID 246 (W): -0.847 -0.238 1.047 -0.405 0.554 -0.811 RESID 247 (A): -2.042 -0.213 1.598 0.032 -0.405 0.358 RESID 248 (T): 2.553 -0.461 -0.423 0.007 -1.422 -0.889 RESID 249 (I): -1.114 -0.159 -0.600 0.972 0.995 -0.083 RESID 250 (G): -0.359 ----- 1.157 1.207 ----- 0.826 RESID 251 (A): -0.202 0.045 1.067 0.432 -0.767 0.057 RESID 252 (A): -1.325 -0.045 -0.108 0.007 0.241 -0.139 RESID 253 (L): 0.434 -0.005 -0.696 -0.493 1.554 -0.120 RESID 254 (G): 4.945 ----- -0.633 1.150 ----- 0.485 RESID 255 (R): -1.233 -0.300 -0.591 0.166 4.212 0.399 RESID 256 (S): -0.566 -0.342 -0.857 -1.098 0.346 0.460 RESID 257 (A): -6.168 -0.291 0.064 0.016 -0.353 -0.134 RESID 258 (S): -4.223 -0.350 -0.937 -0.287 0.048 -0.246 RESID 259 (S): -0.401 -0.105 1.620 -0.684 0.820 -0.321 RESID 260 (V): -2.230 -0.031 0.129 -0.501 0.606 -0.278 RESID 261 (K): 1.808 -0.587 1.118 -0.010 0.651 0.001 RESID 262 (D): -0.646 -0.104 -0.300 -0.357 -0.231 -0.041 RESID 263 (R): 0.810 -0.197 0.463 -1.066 -0.258 -0.093 RESID 264 (C): -2.448 -0.156 -0.018 1.809 0.327 -0.058 RESID 265 (R): 0.481 -0.098 -0.690 0.111 0.391 -0.423 RESID 266 (L): -1.208 0.196 -0.566 -1.906 -0.010 -0.440 RESID 267 (M): 2.506 0.058 -1.864 -1.409 0.801 -0.288 RESID 268 (K): 4.036 -0.184 -1.123 -0.374 -0.662 0.112 RESID 269 (D): 1.684 -0.281 0.792 1.872 0.298 0.082 RESID 270 (T): -6.514 0.168 ----- -2.348 0.741 -0.631 RESID 271 (C): 2.331 -0.370 0.777 2.876 -0.963 0.526 RESID 272 (N): 3.743 -0.324 0.186 0.588 -0.314 0.191 RESID 273 (T): -6.060 0.067 -0.710 -1.138 0.441 -0.610 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 52 Average Difference: 0.013 +/- 3.212 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 57 Average Difference: 0.106 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 51 Average Difference: -0.158 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 53 Average Difference: 0.043 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 49 Average Difference: -0.051 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 52 Average Difference: -0.032 +/- 0.487 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 121.903 -0.962 RESID 221 (R): HA 4.161 4.161 4.553 -0.392 RESID 221 (R): C 176.038 176.038 175.774 0.264 RESID 221 (R): CA 56.257 56.257 56.000 0.257 RESID 221 (R): CB 30.310 30.310 31.858 -1.548 RESID 221 (R): H 8.226 8.226 8.252 -0.026 RESID 222 (N): N 118.424 118.424 123.206 -4.782 RESID 222 (N): HA 4.566 4.566 4.690 -0.124 RESID 222 (N): C 174.960 174.960 175.365 -0.405 RESID 222 (N): CA 53.207 53.207 52.711 0.496 RESID 222 (N): CB 38.833 38.833 38.397 0.436 RESID 222 (N): H 8.273 8.273 8.688 -0.415 RESID 223 (H): N 119.384 119.384 122.116 -2.732 RESID 223 (H): HA 4.603 4.603 4.571 0.032 RESID 223 (H): C 174.450 174.450 174.864 -0.414 RESID 223 (H): CA 55.691 55.691 55.395 0.296 RESID 223 (H): CB 29.526 29.526 27.730 1.796 RESID 223 (H): H 8.325 8.325 8.514 -0.189 RESID 224 (V): N 118.970 118.970 119.063 -0.093 RESID 224 (V): HA 4.203 4.203 4.401 -0.198 RESID 224 (V): C 176.317 176.317 176.112 0.205 RESID 224 (V): CA 61.706 61.706 61.641 0.065 RESID 224 (V): CB 33.110 33.110 32.668 0.442 RESID 224 (V): H 8.049 8.049 7.809 0.240 RESID 225 (G): N 111.088 111.088 114.253 -3.165 RESID 225 (G): C 174.612 174.612 174.379 0.233 RESID 225 (G): CA 44.748 44.748 45.784 -1.036 RESID 225 (G): H 8.389 8.389 8.570 -0.181 RESID 226 (K): N 121.986 121.986 121.029 0.957 RESID 226 (K): HA 4.269 4.269 4.558 -0.289 RESID 226 (K): C 176.694 176.694 175.867 0.827 RESID 226 (K): CA 56.709 56.709 55.926 0.783 RESID 226 (K): CB 32.877 32.877 33.314 -0.437 RESID 226 (K): H 8.264 8.264 7.809 0.455 RESID 227 (Y): N 124.429 124.429 121.732 2.697 RESID 227 (Y): HA 4.644 4.644 4.614 0.030 RESID 227 (Y): C 177.169 177.169 177.398 -0.229 RESID 227 (Y): CA 57.487 57.487 56.544 0.943 RESID 227 (Y): CB 39.092 39.092 38.745 0.347 RESID 227 (Y): H 8.690 8.690 8.652 0.038 RESID 228 (T): N 116.314 116.314 116.585 -0.271 RESID 228 (T): HA 4.595 4.595 4.714 -0.119 RESID 228 (T): CA 59.910 59.910 59.605 0.305 RESID 228 (T): CB 68.384 68.384 69.132 -0.748 RESID 228 (T): H 8.940 8.940 8.749 0.191 RESID 229 (P): HA 4.173 4.173 4.335 -0.162 RESID 229 (P): C 179.618 179.618 178.764 0.854 RESID 229 (P): CA 65.953 65.953 64.960 0.993 RESID 229 (P): CB 31.560 31.560 31.831 -0.271 RESID 230 (E): N 117.353 117.353 119.312 -1.959 RESID 230 (E): HA 4.006 4.006 4.076 -0.070 RESID 230 (E): C 179.476 179.476 178.670 0.806 RESID 230 (E): CA 60.142 60.142 59.792 0.350 RESID 230 (E): CB 28.815 28.815 29.342 -0.527 RESID 230 (E): H 8.716 8.716 8.964 -0.248 RESID 231 (E): N 121.999 121.999 118.808 3.191 RESID 231 (E): HA 3.881 3.881 4.093 -0.212 RESID 231 (E): C 178.668 178.668 179.368 -0.700 RESID 231 (E): CA 59.787 59.787 58.954 0.833 RESID 231 (E): CB 31.322 31.322 29.438 1.884 RESID 231 (E): H 7.915 7.915 7.918 -0.003 RESID 232 (I): N 119.786 119.786 120.009 -0.223 RESID 232 (I): HA 3.656 3.656 3.859 -0.203 RESID 232 (I): C 178.076 178.076 178.029 0.047 RESID 232 (I): CA 63.626 63.626 64.833 -1.207 RESID 232 (I): CB 36.254 36.254 37.994 -1.740 RESID 232 (I): H 8.244 8.244 7.310 0.934 RESID 233 (E): N 119.087 119.087 119.645 -0.558 RESID 233 (E): HA 3.971 3.971 4.001 -0.030 RESID 233 (E): C 179.542 179.542 178.664 0.878 RESID 233 (E): CA 59.405 59.405 59.093 0.312 RESID 233 (E): CB 29.069 29.069 29.210 -0.141 RESID 233 (E): H 7.809 7.809 7.893 -0.084 RESID 234 (K): N 120.353 120.353 120.172 0.181 RESID 234 (K): HA 4.100 4.100 4.122 -0.022 RESID 234 (K): C 178.477 178.477 178.989 -0.512 RESID 234 (K): CA 58.930 58.930 58.850 0.080 RESID 234 (K): CB 32.032 32.032 32.039 -0.007 RESID 234 (K): H 7.837 7.837 7.983 -0.146 RESID 235 (L): N 121.673 121.673 118.316 3.357 RESID 235 (L): HA 3.953 3.953 4.124 -0.171 RESID 235 (L): C 177.873 177.873 178.910 -1.037 RESID 235 (L): CA 58.508 58.508 58.458 0.050 RESID 235 (L): CB 41.722 41.722 41.575 0.147 RESID 235 (L): H 8.869 8.869 7.884 0.985 RESID 236 (K): N 117.579 117.579 119.210 -1.631 RESID 236 (K): HA 3.825 3.825 4.072 -0.247 RESID 236 (K): C 179.525 179.525 179.146 0.379 RESID 236 (K): CA 60.457 60.457 60.113 0.344 RESID 236 (K): CB 32.362 32.362 32.186 0.176 RESID 236 (K): H 7.983 7.983 7.892 0.091 RESID 237 (E): N 118.826 118.826 119.481 -0.655 RESID 237 (E): HA 4.001 4.001 4.146 -0.145 RESID 237 (E): C 179.829 179.829 179.014 0.815 RESID 237 (E): CA 59.141 59.141 58.539 0.602 RESID 237 (E): CB 29.644 29.644 29.536 0.108 RESID 237 (E): H 7.415 7.415 7.801 -0.386 RESID 238 (L): N 121.001 121.001 119.325 1.676 RESID 238 (L): HA 4.045 4.045 4.264 -0.219 RESID 238 (L): C 178.887 178.887 179.112 -0.225 RESID 238 (L): CA 57.609 57.609 57.369 0.240 RESID 238 (L): CB 43.211 43.211 41.604 1.607 RESID 238 (L): H 8.869 8.869 8.365 0.504 RESID 239 (R): N 120.265 120.265 120.093 0.172 RESID 239 (R): HA 4.039 4.039 3.781 0.258 RESID 239 (R): C 179.553 179.553 178.454 1.099 RESID 239 (R): CA 58.350 58.350 59.519 -1.169 RESID 239 (R): CB 29.602 29.602 30.154 -0.552 RESID 239 (R): H 8.601 8.601 7.786 0.815 RESID 240 (I): N 120.732 120.732 117.005 3.727 RESID 240 (I): HA 3.636 3.636 3.685 -0.049 RESID 240 (I): C 177.912 177.912 177.934 -0.022 RESID 240 (I): CA 64.634 64.634 64.728 -0.094 RESID 240 (I): CB 37.720 37.720 37.952 -0.232 RESID 240 (I): H 7.318 7.318 7.454 -0.136 RESID 241 (K): N 118.054 118.054 118.563 -0.509 RESID 241 (K): HA 3.851 3.851 4.075 -0.224 RESID 241 (K): C 178.182 178.182 177.783 0.399 RESID 241 (K): CA 58.773 58.773 58.279 0.494 RESID 241 (K): CB 33.660 33.660 32.812 0.848 RESID 241 (K): H 7.278 7.278 7.452 -0.174 RESID 242 (H): N 112.806 112.806 116.210 -3.404 RESID 242 (H): HA 4.718 4.718 4.686 0.032 RESID 242 (H): C 176.603 176.603 175.617 0.986 RESID 242 (H): CA 55.771 55.771 55.789 -0.018 RESID 242 (H): CB 30.989 30.989 30.434 0.555 RESID 242 (H): H 8.506 8.506 8.016 0.490 RESID 243 (G): N 112.851 112.851 110.444 2.407 RESID 243 (G): C 173.136 173.136 173.679 -0.543 RESID 243 (G): CA 47.430 47.430 46.586 0.844 RESID 243 (G): H 7.947 7.947 8.152 -0.205 RESID 244 (N): N 122.725 122.725 121.424 1.301 RESID 244 (N): HA 3.293 3.293 4.345 -1.052 RESID 244 (N): C 174.414 174.414 172.770 1.644 RESID 244 (N): CA 50.881 50.881 53.212 -2.331 RESID 244 (N): CB 36.807 36.807 40.025 -3.218 RESID 244 (N): H 8.054 8.054 8.031 0.023 RESID 245 (D): N 118.293 118.293 121.731 -3.438 RESID 245 (D): HA 4.502 4.502 4.687 -0.185 RESID 245 (D): C 175.971 175.971 176.936 -0.965 RESID 245 (D): CA 51.486 51.486 53.495 -2.009 RESID 245 (D): CB 38.080 38.080 40.807 -2.728 RESID 245 (D): H 7.120 7.120 7.528 -0.408 RESID 246 (W): N 124.302 124.302 126.669 -2.367 RESID 246 (W): HA 4.301 4.301 4.270 0.031 RESID 246 (W): C 178.225 178.225 177.605 0.620 RESID 246 (W): CA 58.571 58.571 59.383 -0.812 RESID 246 (W): CB 30.089 30.089 28.839 1.250 RESID 246 (W): H 7.354 7.354 8.040 -0.686 RESID 247 (A): N 119.132 119.132 123.098 -3.966 RESID 247 (A): HA 4.087 4.087 4.018 0.069 RESID 247 (A): C 180.701 180.701 179.478 1.223 RESID 247 (A): CA 55.270 55.270 55.237 0.033 RESID 247 (A): CB 18.033 18.033 18.328 -0.295 RESID 247 (A): H 8.549 8.549 8.255 0.294 RESID 248 (T): N 118.584 118.584 115.122 3.462 RESID 248 (T): HA 3.696 3.696 4.068 -0.372 RESID 248 (T): C 176.513 176.513 176.655 -0.142 RESID 248 (T): CA 65.992 65.992 66.334 -0.342 RESID 248 (T): CB 67.443 67.443 68.534 -1.091 RESID 248 (T): H 7.273 7.273 7.999 -0.726 RESID 249 (I): N 122.044 122.044 122.191 -0.147 RESID 249 (I): HA 3.322 3.322 3.517 -0.195 RESID 249 (I): C 177.215 177.215 177.813 -0.598 RESID 249 (I): CA 66.362 66.362 65.489 0.873 RESID 249 (I): CB 38.484 38.484 37.494 0.990 RESID 249 (I): H 7.771 7.771 7.473 0.298 RESID 250 (G): N 106.132 106.132 106.433 -0.301 RESID 250 (G): C 176.626 176.626 175.433 1.193 RESID 250 (G): CA 48.401 48.401 47.035 1.366 RESID 250 (G): H 8.973 8.973 8.368 0.605 RESID 251 (A): N 123.692 123.692 124.084 -0.392 RESID 251 (A): HA 4.111 4.111 4.004 0.107 RESID 251 (A): C 180.241 180.241 179.269 0.972 RESID 251 (A): CA 55.050 55.050 54.687 0.363 RESID 251 (A): CB 17.749 17.749 18.449 -0.700 RESID 251 (A): H 7.895 7.895 7.726 0.169 RESID 252 (A): N 119.434 119.434 120.697 -1.263 RESID 252 (A): HA 4.120 4.120 4.114 0.006 RESID 252 (A): C 179.120 179.120 179.215 -0.095 RESID 252 (A): CA 54.361 54.361 54.239 0.122 RESID 252 (A): CB 19.017 19.017 18.637 0.380 RESID 252 (A): H 7.479 7.479 7.724 -0.245 RESID 253 (L): N 116.101 116.101 117.333 -1.232 RESID 253 (L): HA 4.348 4.348 4.265 0.083 RESID 253 (L): C 177.095 177.095 177.975 -0.880 RESID 253 (L): CA 54.491 54.491 55.740 -1.249 RESID 253 (L): CB 44.174 44.174 42.398 1.776 RESID 253 (L): H 7.572 7.572 8.041 -0.469 RESID 254 (G): N 109.956 109.956 106.366 3.590 RESID 254 (G): C 174.170 174.170 174.592 -0.422 RESID 254 (G): CA 46.657 46.657 45.483 1.174 RESID 254 (G): H 8.062 8.062 7.854 0.208 RESID 255 (R): N 118.180 118.180 118.996 -0.816 RESID 255 (R): HA 4.624 4.624 4.715 -0.091 RESID 255 (R): C 175.364 175.364 175.824 -0.460 RESID 255 (R): CA 53.082 53.082 53.078 0.004 RESID 255 (R): CB 36.367 36.367 31.759 4.608 RESID 255 (R): H 8.225 8.225 7.767 0.458 RESID 256 (S): N 116.617 116.617 116.949 -0.332 RESID 256 (S): HA 4.227 4.227 4.575 -0.348 RESID 256 (S): C 174.661 174.661 175.224 -0.563 RESID 256 (S): CA 57.506 57.506 58.251 -0.745 RESID 256 (S): CB 64.352 64.352 63.711 0.641 RESID 256 (S): H 8.651 8.651 8.200 0.451 RESID 257 (A): N 124.414 124.414 131.762 -7.348 RESID 257 (A): HA 3.943 3.943 4.148 -0.205 RESID 257 (A): C 179.474 179.474 179.552 -0.078 RESID 257 (A): CA 55.005 55.005 55.241 -0.236 RESID 257 (A): CB 18.257 18.257 18.758 -0.501 RESID 257 (A): H 8.824 8.824 8.971 -0.147 RESID 258 (S): N 110.584 110.584 114.951 -4.367 RESID 258 (S): HA 3.806 3.806 4.022 -0.216 RESID 258 (S): C 175.928 175.928 176.784 -0.856 RESID 258 (S): CA 61.159 61.159 61.900 -0.741 RESID 258 (S): CB 62.312 62.312 62.917 -0.605 RESID 258 (S): H 8.195 8.195 8.376 -0.181 RESID 259 (S): N 116.998 116.998 117.884 -0.886 RESID 259 (S): HA 4.138 4.138 4.178 -0.040 RESID 259 (S): C 177.886 177.886 176.445 1.441 RESID 259 (S): CA 60.594 60.594 61.793 -1.199 RESID 259 (S): CB 63.387 63.387 62.881 0.506 RESID 259 (S): H 7.720 7.720 8.080 -0.360 RESID 260 (V): N 117.259 117.259 118.136 -0.877 RESID 260 (V): HA 3.832 3.832 3.752 0.080 RESID 260 (V): C 177.318 177.318 177.086 0.232 RESID 260 (V): CA 65.446 65.446 65.859 -0.412 RESID 260 (V): CB 31.553 31.553 31.464 0.089 RESID 260 (V): H 7.777 7.777 7.936 -0.159 RESID 261 (K): N 122.802 122.802 120.628 2.174 RESID 261 (K): HA 2.098 2.098 2.381 -0.283 RESID 261 (K): C 178.900 178.900 178.115 0.785 RESID 261 (K): CA 59.512 59.512 59.084 0.428 RESID 261 (K): CB 31.981 31.981 31.498 0.483 RESID 261 (K): H 7.665 7.665 7.576 0.089 RESID 262 (D): N 118.174 118.174 118.706 -0.532 RESID 262 (D): HA 4.117 4.117 4.287 -0.170 RESID 262 (D): C 178.460 178.460 178.685 -0.225 RESID 262 (D): CA 56.963 56.963 57.294 -0.331 RESID 262 (D): CB 40.445 40.445 40.698 -0.253 RESID 262 (D): H 7.713 7.713 7.930 -0.217 RESID 263 (R): N 119.771 119.771 120.649 -0.878 RESID 263 (R): HA 3.955 3.955 4.091 -0.136 RESID 263 (R): C 179.188 179.188 178.187 1.001 RESID 263 (R): CA 56.855 56.855 58.831 -1.976 RESID 263 (R): CB 29.013 29.013 29.883 -0.869 RESID 263 (R): H 8.010 8.010 7.967 0.043 RESID 264 (C): N 116.472 116.472 117.673 -1.201 RESID 264 (C): HA 4.178 4.178 4.638 -0.460 RESID 264 (C): C 176.746 176.746 176.442 0.304 RESID 264 (C): CA 63.130 63.130 59.757 3.373 RESID 264 (C): CB 27.294 27.294 26.905 0.389 RESID 264 (C): H 7.987 7.987 7.788 0.199 RESID 265 (R): N 121.561 121.561 119.942 1.619 RESID 265 (R): HA 4.008 4.008 4.140 -0.132 RESID 265 (R): C 177.611 177.611 178.412 -0.801 RESID 265 (R): CA 58.705 58.705 58.835 -0.130 RESID 265 (R): CB 29.649 29.649 30.059 -0.410 RESID 265 (R): H 7.613 7.613 7.628 -0.015 RESID 266 (L): N 118.172 118.172 119.395 -1.223 RESID 266 (L): HA 4.151 4.151 4.155 -0.004 RESID 266 (L): C 177.987 177.987 177.483 0.504 RESID 266 (L): CA 55.784 55.784 56.917 -1.133 RESID 266 (L): CB 42.058 42.058 42.978 -0.920 RESID 266 (L): H 7.448 7.448 7.740 -0.292 RESID 267 (M): N 118.663 118.663 117.547 1.116 RESID 267 (M): HA 4.260 4.260 4.649 -0.389 RESID 267 (M): C 176.117 176.117 175.019 1.098 RESID 267 (M): CA 56.508 56.508 54.536 1.972 RESID 267 (M): CB 33.128 33.128 32.273 0.855 RESID 267 (M): H 7.533 7.533 8.015 -0.482 RESID 268 (K): N 121.144 121.144 125.691 -4.547 RESID 268 (K): HA 4.193 4.193 4.350 -0.157 RESID 268 (K): C 176.567 176.567 175.755 0.812 RESID 268 (K): CA 56.833 56.833 56.420 0.412 RESID 268 (K): CB 32.668 32.668 32.816 -0.148 RESID 268 (K): H 7.916 7.916 8.357 -0.441 RESID 269 (D): N 120.926 120.926 121.072 -0.146 RESID 269 (D): HA 4.581 4.581 4.520 0.061 RESID 269 (D): C 176.667 176.667 176.220 0.447 RESID 269 (D): CA 54.651 54.651 55.144 -0.493 RESID 269 (D): CB 41.107 41.107 41.150 -0.043 RESID 269 (D): H 8.283 8.283 7.901 0.382 RESID 270 (T): N 113.294 113.294 116.454 -3.160 RESID 270 (T): HA 4.288 4.288 4.338 -0.050 RESID 270 (T): CA 62.027 62.027 61.454 0.573 RESID 270 (T): CB 69.710 69.710 69.787 -0.077 RESID 270 (T): H 7.980 7.980 8.052 -0.072 RESID 271 (C): N 120.933 120.933 125.372 -4.439 RESID 271 (C): HA 4.434 4.434 4.355 0.079 RESID 271 (C): C 174.322 174.322 174.847 -0.525 RESID 271 (C): CA 58.750 58.750 58.902 -0.152 RESID 271 (C): CB 27.795 27.795 25.991 1.804 RESID 271 (C): H 8.265 8.265 8.618 -0.353 RESID 272 (N): N 121.377 121.377 126.249 -4.872 RESID 272 (N): HA 4.760 4.760 4.718 0.042 RESID 272 (N): C 175.301 175.301 175.237 0.064 RESID 272 (N): CA 53.361 53.361 53.908 -0.548 RESID 272 (N): CB 38.863 38.863 37.872 0.991 RESID 272 (N): H 8.464 8.464 8.725 -0.261 RESID 273 (T): N 113.682 113.682 114.987 -1.305 RESID 273 (T): HA 4.292 4.292 4.477 -0.185 RESID 273 (T): C 174.231 174.231 175.295 -1.064 RESID 273 (T): CA 61.759 61.759 61.846 -0.087 RESID 273 (T): CB 69.779 69.779 69.297 0.482 RESID 273 (T): H 8.067 8.067 8.283 -0.216 N HA C CA CB H RESID 222 (N): -4.782 -0.124 -0.405 0.496 0.436 -0.415 RESID 223 (H): -2.732 0.032 -0.414 0.296 1.796 -0.189 RESID 224 (V): -0.093 -0.198 0.205 0.065 0.442 0.240 RESID 225 (G): -3.165 ----- 0.233 -1.036 ----- -0.181 RESID 226 (K): 0.957 -0.289 0.827 0.783 -0.437 0.455 RESID 227 (Y): 2.697 0.030 -0.229 0.943 0.347 0.038 RESID 228 (T): -0.271 -0.119 ----- 0.305 -0.748 0.191 RESID 229 (P): ----- -0.162 0.854 0.993 -0.271 ----- RESID 230 (E): -1.959 -0.070 0.806 0.350 -0.527 -0.248 RESID 231 (E): 3.191 -0.212 -0.700 0.833 1.884 -0.003 RESID 232 (I): -0.223 -0.203 0.047 -1.207 -1.740 0.934 RESID 233 (E): -0.558 -0.030 0.878 0.312 -0.141 -0.084 RESID 234 (K): 0.181 -0.022 -0.512 0.080 -0.007 -0.146 RESID 235 (L): 3.357 -0.171 -1.037 0.050 0.147 0.985 RESID 236 (K): -1.631 -0.247 0.379 0.344 0.176 0.091 RESID 237 (E): -0.655 -0.145 0.815 0.602 0.108 -0.386 RESID 238 (L): 1.676 -0.219 -0.225 0.240 1.607 0.504 RESID 239 (R): 0.172 0.258 1.099 -1.169 -0.552 0.815 RESID 240 (I): 3.727 -0.049 -0.022 -0.094 -0.232 -0.136 RESID 241 (K): -0.509 -0.224 0.399 0.494 0.848 -0.174 RESID 242 (H): -3.404 0.032 0.986 -0.018 0.555 0.490 RESID 243 (G): 2.407 ----- -0.543 0.844 ----- -0.205 RESID 244 (N): 1.301 -1.052 1.644 -2.331 -3.218 0.023 RESID 245 (D): -3.438 -0.185 -0.965 -2.009 -2.728 -0.408 RESID 246 (W): -2.367 0.031 0.620 -0.812 1.250 -0.686 RESID 247 (A): -3.966 0.069 1.223 0.033 -0.295 0.294 RESID 248 (T): 3.462 -0.372 -0.142 -0.342 -1.091 -0.726 RESID 249 (I): -0.147 -0.195 -0.598 0.873 0.990 0.298 RESID 250 (G): -0.301 ----- 1.193 1.366 ----- 0.605 RESID 251 (A): -0.392 0.107 0.972 0.363 -0.700 0.169 RESID 252 (A): -1.263 0.006 -0.095 0.122 0.380 -0.245 RESID 253 (L): -1.232 0.083 -0.880 -1.249 1.776 -0.469 RESID 254 (G): 3.590 ----- -0.422 1.174 ----- 0.208 RESID 255 (R): -0.816 -0.091 -0.460 0.004 4.608 0.458 RESID 256 (S): -0.332 -0.348 -0.563 -0.745 0.641 0.451 RESID 257 (A): -7.348 -0.205 -0.078 -0.236 -0.501 -0.147 RESID 258 (S): -4.367 -0.216 -0.856 -0.741 -0.605 -0.181 RESID 259 (S): -0.886 -0.040 1.441 -1.199 0.506 -0.360 RESID 260 (V): -0.877 0.080 0.232 -0.412 0.089 -0.159 RESID 261 (K): 2.174 -0.283 0.785 0.428 0.483 0.089 RESID 262 (D): -0.532 -0.170 -0.225 -0.331 -0.253 -0.217 RESID 263 (R): -0.878 -0.136 1.001 -1.976 -0.869 0.043 RESID 264 (C): -1.201 -0.460 0.304 3.373 0.389 0.199 RESID 265 (R): 1.619 -0.132 -0.801 -0.130 -0.410 -0.015 RESID 266 (L): -1.223 -0.004 0.504 -1.133 -0.920 -0.292 RESID 267 (M): 1.116 -0.389 1.098 1.972 0.855 -0.482 RESID 268 (K): -4.547 -0.157 0.812 0.412 -0.148 -0.441 RESID 269 (D): -0.146 0.061 0.447 -0.493 -0.043 0.382 RESID 270 (T): -3.160 -0.050 ----- 0.573 -0.077 -0.072 RESID 271 (C): -4.439 0.079 -0.525 -0.152 1.804 -0.353 RESID 272 (N): -4.872 0.042 0.064 -0.548 0.991 -0.261 RESID 273 (T): -1.305 -0.185 -1.064 -0.087 0.482 -0.216 DATA CS_STAT_INFO N RMS: 2.555 ppm Count: 52 Average Difference: 0.757 +/- 2.465 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 57 Average Difference: 0.101 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.734 ppm Count: 51 Average Difference: -0.164 +/- 0.722 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 53 Average Difference: -0.010 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 49 Average Difference: -0.113 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 52 Average Difference: -0.001 +/- 0.385 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 122.830 -1.889 RESID 221 (R): HA 4.161 4.161 4.267 -0.106 RESID 221 (R): C 176.038 176.038 175.515 0.523 RESID 221 (R): CA 56.257 56.257 55.671 0.586 RESID 221 (R): CB 30.310 30.310 29.721 0.589 RESID 221 (R): H 8.226 8.226 8.348 -0.122 RESID 222 (N): N 118.424 118.424 122.579 -4.155 RESID 222 (N): HA 4.566 4.566 4.704 -0.138 RESID 222 (N): C 174.960 174.960 174.181 0.779 RESID 222 (N): CA 53.207 53.207 52.076 1.131 RESID 222 (N): CB 38.833 38.833 37.682 1.151 RESID 222 (N): H 8.273 8.273 8.409 -0.136 RESID 223 (H): N 119.384 119.384 120.013 -0.629 RESID 223 (H): HA 4.603 4.603 4.629 -0.026 RESID 223 (H): C 174.450 174.450 175.954 -1.504 RESID 223 (H): CA 55.691 55.691 56.492 -0.801 RESID 223 (H): CB 29.526 29.526 32.022 -2.496 RESID 223 (H): H 8.325 8.325 7.803 0.522 RESID 224 (V): N 118.970 118.970 119.535 -0.565 RESID 224 (V): HA 4.203 4.203 4.514 -0.311 RESID 224 (V): C 176.317 176.317 175.784 0.533 RESID 224 (V): CA 61.706 61.706 61.595 0.111 RESID 224 (V): CB 33.110 33.110 31.927 1.183 RESID 224 (V): H 8.049 8.049 7.705 0.344 RESID 225 (G): N 111.088 111.088 115.709 -4.621 RESID 225 (G): C 174.612 174.612 173.311 1.301 RESID 225 (G): CA 44.748 44.748 45.194 -0.446 RESID 225 (G): H 8.389 8.389 8.389 -0.000 RESID 226 (K): N 121.986 121.986 119.679 2.307 RESID 226 (K): HA 4.269 4.269 4.677 -0.408 RESID 226 (K): C 176.694 176.694 174.014 2.680 RESID 226 (K): CA 56.709 56.709 55.730 0.979 RESID 226 (K): CB 32.877 32.877 34.713 -1.836 RESID 226 (K): H 8.264 8.264 8.123 0.141 RESID 227 (Y): N 124.429 124.429 119.725 4.704 RESID 227 (Y): HA 4.644 4.644 4.741 -0.097 RESID 227 (Y): C 177.169 177.169 176.852 0.317 RESID 227 (Y): CA 57.487 57.487 57.233 0.254 RESID 227 (Y): CB 39.092 39.092 39.303 -0.211 RESID 227 (Y): H 8.690 8.690 8.701 -0.011 RESID 228 (T): N 116.314 116.314 115.039 1.275 RESID 228 (T): HA 4.595 4.595 4.868 -0.273 RESID 228 (T): CA 59.910 59.910 58.749 1.161 RESID 228 (T): CB 68.384 68.384 69.288 -0.904 RESID 228 (T): H 8.940 8.940 8.795 0.145 RESID 229 (P): HA 4.173 4.173 4.278 -0.105 RESID 229 (P): C 179.618 179.618 178.917 0.701 RESID 229 (P): CA 65.953 65.953 65.460 0.493 RESID 229 (P): CB 31.560 31.560 31.696 -0.136 RESID 230 (E): N 117.353 117.353 118.028 -0.675 RESID 230 (E): HA 4.006 4.006 4.069 -0.063 RESID 230 (E): C 179.476 179.476 179.024 0.452 RESID 230 (E): CA 60.142 60.142 59.879 0.263 RESID 230 (E): CB 28.815 28.815 29.086 -0.271 RESID 230 (E): H 8.716 8.716 8.793 -0.077 RESID 231 (E): N 121.999 121.999 119.505 2.494 RESID 231 (E): HA 3.881 3.881 4.130 -0.249 RESID 231 (E): C 178.668 178.668 179.288 -0.620 RESID 231 (E): CA 59.787 59.787 59.468 0.319 RESID 231 (E): CB 31.322 31.322 29.312 2.010 RESID 231 (E): H 7.915 7.915 7.710 0.205 RESID 232 (I): N 119.786 119.786 119.656 0.130 RESID 232 (I): HA 3.656 3.656 3.825 -0.169 RESID 232 (I): C 178.076 178.076 177.830 0.246 RESID 232 (I): CA 63.626 63.626 64.959 -1.333 RESID 232 (I): CB 36.254 36.254 38.024 -1.770 RESID 232 (I): H 8.244 8.244 7.482 0.762 RESID 233 (E): N 119.087 119.087 120.775 -1.688 RESID 233 (E): HA 3.971 3.971 3.874 0.096 RESID 233 (E): C 179.542 179.542 178.668 0.874 RESID 233 (E): CA 59.405 59.405 59.886 -0.481 RESID 233 (E): CB 29.069 29.069 29.743 -0.674 RESID 233 (E): H 7.809 7.809 8.320 -0.511 RESID 234 (K): N 120.353 120.353 119.543 0.810 RESID 234 (K): HA 4.100 4.100 4.103 -0.003 RESID 234 (K): C 178.477 178.477 179.172 -0.695 RESID 234 (K): CA 58.930 58.930 58.809 0.121 RESID 234 (K): CB 32.032 32.032 32.167 -0.135 RESID 234 (K): H 7.837 7.837 7.949 -0.112 RESID 235 (L): N 121.673 121.673 118.246 3.427 RESID 235 (L): HA 3.953 3.953 4.168 -0.215 RESID 235 (L): C 177.873 177.873 178.912 -1.039 RESID 235 (L): CA 58.508 58.508 58.550 -0.042 RESID 235 (L): CB 41.722 41.722 41.588 0.134 RESID 235 (L): H 8.869 8.869 7.941 0.928 RESID 236 (K): N 117.579 117.579 119.275 -1.696 RESID 236 (K): HA 3.825 3.825 4.122 -0.297 RESID 236 (K): C 179.525 179.525 179.274 0.251 RESID 236 (K): CA 60.457 60.457 59.784 0.673 RESID 236 (K): CB 32.362 32.362 32.146 0.216 RESID 236 (K): H 7.983 7.983 7.774 0.209 RESID 237 (E): N 118.826 118.826 120.312 -1.486 RESID 237 (E): HA 4.001 4.001 4.151 -0.150 RESID 237 (E): C 179.829 179.829 179.190 0.639 RESID 237 (E): CA 59.141 59.141 58.945 0.196 RESID 237 (E): CB 29.644 29.644 29.413 0.231 RESID 237 (E): H 7.415 7.415 8.053 -0.638 RESID 238 (L): N 121.001 121.001 119.116 1.885 RESID 238 (L): HA 4.045 4.045 4.259 -0.214 RESID 238 (L): C 178.887 178.887 179.275 -0.388 RESID 238 (L): CA 57.609 57.609 57.627 -0.017 RESID 238 (L): CB 43.211 43.211 41.483 1.728 RESID 238 (L): H 8.869 8.869 8.453 0.416 RESID 239 (R): N 120.265 120.265 120.200 0.065 RESID 239 (R): HA 4.039 4.039 4.081 -0.042 RESID 239 (R): C 179.553 179.553 178.502 1.051 RESID 239 (R): CA 58.350 58.350 58.828 -0.478 RESID 239 (R): CB 29.602 29.602 29.998 -0.396 RESID 239 (R): H 8.601 8.601 7.997 0.604 RESID 240 (I): N 120.732 120.732 117.771 2.961 RESID 240 (I): HA 3.636 3.636 3.875 -0.239 RESID 240 (I): C 177.912 177.912 177.478 0.434 RESID 240 (I): CA 64.634 64.634 64.093 0.541 RESID 240 (I): CB 37.720 37.720 37.866 -0.146 RESID 240 (I): H 7.318 7.318 7.701 -0.383 RESID 241 (K): N 118.054 118.054 118.909 -0.855 RESID 241 (K): HA 3.851 3.851 4.078 -0.227 RESID 241 (K): C 178.182 178.182 178.005 0.177 RESID 241 (K): CA 58.773 58.773 58.137 0.636 RESID 241 (K): CB 33.660 33.660 32.468 1.192 RESID 241 (K): H 7.278 7.278 7.768 -0.490 RESID 242 (H): N 112.806 112.806 115.547 -2.741 RESID 242 (H): HA 4.718 4.718 4.610 0.108 RESID 242 (H): C 176.603 176.603 176.042 0.561 RESID 242 (H): CA 55.771 55.771 57.071 -1.300 RESID 242 (H): CB 30.989 30.989 31.432 -0.443 RESID 242 (H): H 8.506 8.506 8.145 0.361 RESID 243 (G): N 112.851 112.851 109.813 3.038 RESID 243 (G): C 173.136 173.136 173.333 -0.197 RESID 243 (G): CA 47.430 47.430 46.331 1.099 RESID 243 (G): H 7.947 7.947 8.202 -0.255 RESID 244 (N): N 122.725 122.725 122.818 -0.093 RESID 244 (N): HA 3.293 3.293 4.340 -1.047 RESID 244 (N): C 174.414 174.414 172.886 1.528 RESID 244 (N): CA 50.881 50.881 52.266 -1.385 RESID 244 (N): CB 36.807 36.807 39.009 -2.202 RESID 244 (N): H 8.054 8.054 7.926 0.128 RESID 245 (D): N 118.293 118.293 125.436 -7.143 RESID 245 (D): HA 4.502 4.502 4.472 0.030 RESID 245 (D): C 175.971 175.971 175.794 0.177 RESID 245 (D): CA 51.486 51.486 53.898 -2.412 RESID 245 (D): CB 38.080 38.080 41.054 -2.974 RESID 245 (D): H 7.120 7.120 7.611 -0.491 RESID 246 (W): N 124.302 124.302 124.197 0.105 RESID 246 (W): HA 4.301 4.301 4.316 -0.015 RESID 246 (W): C 178.225 178.225 177.446 0.779 RESID 246 (W): CA 58.571 58.571 59.065 -0.494 RESID 246 (W): CB 30.089 30.089 29.367 0.722 RESID 246 (W): H 7.354 7.354 8.325 -0.971 RESID 247 (A): N 119.132 119.132 122.679 -3.547 RESID 247 (A): HA 4.087 4.087 4.096 -0.009 RESID 247 (A): C 180.701 180.701 179.650 1.051 RESID 247 (A): CA 55.270 55.270 55.153 0.117 RESID 247 (A): CB 18.033 18.033 17.983 0.050 RESID 247 (A): H 8.549 8.549 8.160 0.389 RESID 248 (T): N 118.584 118.584 115.348 3.236 RESID 248 (T): HA 3.696 3.696 4.039 -0.343 RESID 248 (T): C 176.513 176.513 176.629 -0.116 RESID 248 (T): CA 65.992 65.992 66.383 -0.391 RESID 248 (T): CB 67.443 67.443 68.436 -0.993 RESID 248 (T): H 7.273 7.273 7.888 -0.615 RESID 249 (I): N 122.044 122.044 122.114 -0.070 RESID 249 (I): HA 3.322 3.322 3.606 -0.284 RESID 249 (I): C 177.215 177.215 177.952 -0.737 RESID 249 (I): CA 66.362 66.362 65.412 0.951 RESID 249 (I): CB 38.484 38.484 37.566 0.918 RESID 249 (I): H 7.771 7.771 7.443 0.328 RESID 250 (G): N 106.132 106.132 106.658 -0.526 RESID 250 (G): C 176.626 176.626 175.502 1.124 RESID 250 (G): CA 48.401 48.401 47.142 1.259 RESID 250 (G): H 8.973 8.973 8.297 0.676 RESID 251 (A): N 123.692 123.692 124.100 -0.408 RESID 251 (A): HA 4.111 4.111 4.043 0.068 RESID 251 (A): C 180.241 180.241 179.016 1.225 RESID 251 (A): CA 55.050 55.050 54.568 0.482 RESID 251 (A): CB 17.749 17.749 18.451 -0.702 RESID 251 (A): H 7.895 7.895 7.848 0.047 RESID 252 (A): N 119.434 119.434 120.359 -0.925 RESID 252 (A): HA 4.120 4.120 4.167 -0.047 RESID 252 (A): C 179.120 179.120 179.101 0.019 RESID 252 (A): CA 54.361 54.361 54.220 0.141 RESID 252 (A): CB 19.017 19.017 18.853 0.164 RESID 252 (A): H 7.479 7.479 7.663 -0.184 RESID 253 (L): N 116.101 116.101 116.017 0.084 RESID 253 (L): HA 4.348 4.348 4.341 0.007 RESID 253 (L): C 177.095 177.095 177.420 -0.325 RESID 253 (L): CA 54.491 54.491 54.855 -0.364 RESID 253 (L): CB 44.174 44.174 42.739 1.435 RESID 253 (L): H 7.572 7.572 7.596 -0.024 RESID 254 (G): N 109.956 109.956 105.843 4.113 RESID 254 (G): C 174.170 174.170 174.664 -0.494 RESID 254 (G): CA 46.657 46.657 45.791 0.866 RESID 254 (G): H 8.062 8.062 7.595 0.467 RESID 255 (R): N 118.180 118.180 119.462 -1.282 RESID 255 (R): HA 4.624 4.624 4.667 -0.043 RESID 255 (R): C 175.364 175.364 175.837 -0.473 RESID 255 (R): CA 53.082 53.082 53.120 -0.037 RESID 255 (R): CB 36.367 36.367 32.243 4.124 RESID 255 (R): H 8.225 8.225 7.990 0.235 RESID 256 (S): N 116.617 116.617 116.717 -0.100 RESID 256 (S): HA 4.227 4.227 4.642 -0.415 RESID 256 (S): C 174.661 174.661 175.298 -0.637 RESID 256 (S): CA 57.506 57.506 58.061 -0.555 RESID 256 (S): CB 64.352 64.352 64.266 0.086 RESID 256 (S): H 8.651 8.651 8.611 0.040 RESID 257 (A): N 124.414 124.414 128.910 -4.496 RESID 257 (A): HA 3.943 3.943 4.366 -0.423 RESID 257 (A): C 179.474 179.474 179.388 0.086 RESID 257 (A): CA 55.005 55.005 54.862 0.143 RESID 257 (A): CB 18.257 18.257 18.813 -0.556 RESID 257 (A): H 8.824 8.824 8.896 -0.072 RESID 258 (S): N 110.584 110.584 113.520 -2.936 RESID 258 (S): HA 3.806 3.806 4.139 -0.333 RESID 258 (S): C 175.928 175.928 176.936 -1.008 RESID 258 (S): CA 61.159 61.159 61.086 0.073 RESID 258 (S): CB 62.312 62.312 62.560 -0.248 RESID 258 (S): H 8.195 8.195 8.303 -0.108 RESID 259 (S): N 116.998 116.998 119.415 -2.417 RESID 259 (S): HA 4.138 4.138 4.185 -0.047 RESID 259 (S): C 177.886 177.886 176.523 1.363 RESID 259 (S): CA 60.594 60.594 61.619 -1.025 RESID 259 (S): CB 63.387 63.387 62.616 0.771 RESID 259 (S): H 7.720 7.720 8.087 -0.367 RESID 260 (V): N 117.259 117.259 118.412 -1.153 RESID 260 (V): HA 3.832 3.832 3.913 -0.081 RESID 260 (V): C 177.318 177.318 177.416 -0.098 RESID 260 (V): CA 65.446 65.446 65.434 0.012 RESID 260 (V): CB 31.553 31.553 31.120 0.433 RESID 260 (V): H 7.777 7.777 7.561 0.216 RESID 261 (K): N 122.802 122.802 121.246 1.556 RESID 261 (K): HA 2.098 2.098 2.614 -0.516 RESID 261 (K): C 178.900 178.900 177.954 0.946 RESID 261 (K): CA 59.512 59.512 59.283 0.229 RESID 261 (K): CB 31.981 31.981 31.701 0.280 RESID 261 (K): H 7.665 7.665 7.781 -0.116 RESID 262 (D): N 118.174 118.174 117.830 0.344 RESID 262 (D): HA 4.117 4.117 4.385 -0.268 RESID 262 (D): C 178.460 178.460 178.594 -0.134 RESID 262 (D): CA 56.963 56.963 56.568 0.395 RESID 262 (D): CB 40.445 40.445 40.491 -0.046 RESID 262 (D): H 7.713 7.713 7.898 -0.185 RESID 263 (R): N 119.771 119.771 121.087 -1.316 RESID 263 (R): HA 3.955 3.955 4.114 -0.159 RESID 263 (R): C 179.188 179.188 178.518 0.670 RESID 263 (R): CA 56.855 56.855 58.528 -1.673 RESID 263 (R): CB 29.013 29.013 29.852 -0.839 RESID 263 (R): H 8.010 8.010 7.955 0.055 RESID 264 (C): N 116.472 116.472 116.417 0.055 RESID 264 (C): HA 4.178 4.178 4.303 -0.125 RESID 264 (C): C 176.746 176.746 177.168 -0.422 RESID 264 (C): CA 63.130 63.130 61.128 2.002 RESID 264 (C): CB 27.294 27.294 27.813 -0.519 RESID 264 (C): H 7.987 7.987 7.783 0.204 RESID 265 (R): N 121.561 121.561 122.465 -0.904 RESID 265 (R): HA 4.008 4.008 3.961 0.047 RESID 265 (R): C 177.611 177.611 176.997 0.614 RESID 265 (R): CA 58.705 58.705 58.843 -0.138 RESID 265 (R): CB 29.649 29.649 29.960 -0.311 RESID 265 (R): H 7.613 7.613 7.568 0.045 RESID 266 (L): N 118.172 118.172 117.244 0.928 RESID 266 (L): HA 4.151 4.151 4.209 -0.058 RESID 266 (L): C 177.987 177.987 177.466 0.521 RESID 266 (L): CA 55.784 55.784 55.404 0.380 RESID 266 (L): CB 42.058 42.058 42.765 -0.707 RESID 266 (L): H 7.448 7.448 7.703 -0.255 RESID 267 (M): N 118.663 118.663 112.286 6.377 RESID 267 (M): HA 4.260 4.260 4.051 0.209 RESID 267 (M): C 176.117 176.117 175.625 0.492 RESID 267 (M): CA 56.508 56.508 56.008 0.500 RESID 267 (M): CB 33.128 33.128 31.165 1.964 RESID 267 (M): H 7.533 7.533 7.577 -0.044 RESID 268 (K): N 121.144 121.144 119.236 1.908 RESID 268 (K): HA 4.193 4.193 4.243 -0.050 RESID 268 (K): C 176.567 176.567 176.197 0.370 RESID 268 (K): CA 56.833 56.833 56.064 0.769 RESID 268 (K): CB 32.668 32.668 29.466 3.202 RESID 268 (K): H 7.916 7.916 8.049 -0.133 RESID 269 (D): N 120.926 120.926 120.743 0.183 RESID 269 (D): HA 4.581 4.581 4.507 0.074 RESID 269 (D): C 176.667 176.667 176.723 -0.056 RESID 269 (D): CA 54.651 54.651 55.220 -0.569 RESID 269 (D): CB 41.107 41.107 41.263 -0.156 RESID 269 (D): H 8.283 8.283 8.300 -0.017 RESID 270 (T): N 113.294 113.294 118.139 -4.845 RESID 270 (T): HA 4.288 4.288 4.513 -0.225 RESID 270 (T): CA 62.027 62.027 62.362 -0.335 RESID 270 (T): CB 69.710 69.710 67.838 1.871 RESID 270 (T): H 7.980 7.980 8.161 -0.181 RESID 271 (C): N 120.933 120.933 124.987 -4.054 RESID 271 (C): HA 4.434 4.434 4.550 -0.116 RESID 271 (C): C 174.322 174.322 173.128 1.194 RESID 271 (C): CA 58.750 58.750 58.591 0.159 RESID 271 (C): CB 27.795 27.795 29.714 -1.919 RESID 271 (C): H 8.265 8.265 8.371 -0.106 RESID 272 (N): N 121.377 121.377 122.946 -1.569 RESID 272 (N): HA 4.760 4.760 4.908 -0.148 RESID 272 (N): C 175.301 175.301 175.159 0.142 RESID 272 (N): CA 53.361 53.361 52.730 0.631 RESID 272 (N): CB 38.863 38.863 38.853 0.010 RESID 272 (N): H 8.464 8.464 8.372 0.092 RESID 273 (T): N 113.682 113.682 113.521 0.161 RESID 273 (T): HA 4.292 4.292 4.035 0.257 RESID 273 (T): C 174.231 174.231 175.350 -1.119 RESID 273 (T): CA 61.759 61.759 63.063 -1.304 RESID 273 (T): CB 69.779 69.779 68.758 1.021 RESID 273 (T): H 8.067 8.067 8.577 -0.510 N HA C CA CB H RESID 222 (N): -4.155 -0.138 0.779 1.131 1.151 -0.136 RESID 223 (H): -0.629 -0.026 -1.504 -0.801 -2.496 0.522 RESID 224 (V): -0.565 -0.311 0.533 0.111 1.183 0.344 RESID 225 (G): -4.621 ----- 1.301 -0.446 ----- -0.000 RESID 226 (K): 2.307 -0.408 2.680 0.979 -1.836 0.141 RESID 227 (Y): 4.704 -0.097 0.317 0.254 -0.211 -0.011 RESID 228 (T): 1.275 -0.273 ----- 1.161 -0.904 0.145 RESID 229 (P): ----- -0.105 0.701 0.493 -0.136 ----- RESID 230 (E): -0.675 -0.063 0.452 0.263 -0.271 -0.077 RESID 231 (E): 2.494 -0.249 -0.620 0.319 2.010 0.205 RESID 232 (I): 0.130 -0.169 0.246 -1.333 -1.770 0.762 RESID 233 (E): -1.688 0.096 0.874 -0.481 -0.674 -0.511 RESID 234 (K): 0.810 -0.003 -0.695 0.121 -0.135 -0.112 RESID 235 (L): 3.427 -0.215 -1.039 -0.042 0.134 0.928 RESID 236 (K): -1.696 -0.297 0.251 0.673 0.216 0.209 RESID 237 (E): -1.486 -0.150 0.639 0.196 0.231 -0.638 RESID 238 (L): 1.885 -0.214 -0.388 -0.017 1.728 0.416 RESID 239 (R): 0.065 -0.042 1.051 -0.478 -0.396 0.604 RESID 240 (I): 2.961 -0.239 0.434 0.541 -0.146 -0.383 RESID 241 (K): -0.855 -0.227 0.177 0.636 1.192 -0.490 RESID 242 (H): -2.741 0.108 0.561 -1.300 -0.443 0.361 RESID 243 (G): 3.038 ----- -0.197 1.099 ----- -0.255 RESID 244 (N): -0.093 -1.047 1.528 -1.385 -2.202 0.128 RESID 245 (D): -7.143 0.030 0.177 -2.412 -2.974 -0.491 RESID 246 (W): 0.105 -0.015 0.779 -0.494 0.722 -0.971 RESID 247 (A): -3.547 -0.009 1.051 0.117 0.050 0.389 RESID 248 (T): 3.236 -0.343 -0.116 -0.391 -0.993 -0.615 RESID 249 (I): -0.070 -0.284 -0.737 0.951 0.918 0.328 RESID 250 (G): -0.526 ----- 1.124 1.259 ----- 0.676 RESID 251 (A): -0.408 0.068 1.225 0.482 -0.702 0.047 RESID 252 (A): -0.925 -0.047 0.019 0.141 0.164 -0.184 RESID 253 (L): 0.084 0.007 -0.325 -0.364 1.435 -0.024 RESID 254 (G): 4.113 ----- -0.494 0.866 ----- 0.467 RESID 255 (R): -1.282 -0.043 -0.473 -0.037 4.124 0.235 RESID 256 (S): -0.100 -0.415 -0.637 -0.555 0.086 0.040 RESID 257 (A): -4.496 -0.423 0.086 0.143 -0.556 -0.072 RESID 258 (S): -2.936 -0.333 -1.008 0.073 -0.248 -0.108 RESID 259 (S): -2.417 -0.047 1.363 -1.025 0.771 -0.367 RESID 260 (V): -1.153 -0.081 -0.098 0.012 0.433 0.216 RESID 261 (K): 1.556 -0.516 0.946 0.229 0.280 -0.116 RESID 262 (D): 0.344 -0.268 -0.134 0.395 -0.046 -0.185 RESID 263 (R): -1.316 -0.159 0.670 -1.673 -0.839 0.055 RESID 264 (C): 0.055 -0.125 -0.422 2.002 -0.519 0.204 RESID 265 (R): -0.904 0.047 0.614 -0.138 -0.311 0.045 RESID 266 (L): 0.928 -0.058 0.521 0.380 -0.707 -0.255 RESID 267 (M): 6.377 0.209 0.492 0.500 1.964 -0.044 RESID 268 (K): 1.908 -0.050 0.370 0.769 3.202 -0.133 RESID 269 (D): 0.183 0.074 -0.056 -0.569 -0.156 -0.017 RESID 270 (T): -4.845 -0.225 ----- -0.335 1.871 -0.181 RESID 271 (C): -4.054 -0.116 1.194 0.159 -1.919 -0.106 RESID 272 (N): -1.569 -0.148 0.142 0.631 0.010 0.092 RESID 273 (T): 0.161 0.257 -1.119 -1.304 1.021 -0.510 DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 52 Average Difference: 0.320 +/- 2.605 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 57 Average Difference: 0.107 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 51 Average Difference: -0.270 +/- 0.787 ppm DATA CS_STAT_INFO CA RMS: 0.817 ppm Count: 53 Average Difference: -0.039 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 1.332 ppm Count: 49 Average Difference: -0.079 +/- 1.344 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 52 Average Difference: -0.009 +/- 0.373 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 120.700 0.241 RESID 221 (R): HA 4.161 4.161 4.466 -0.305 RESID 221 (R): C 176.038 176.038 176.283 -0.245 RESID 221 (R): CA 56.257 56.257 56.868 -0.611 RESID 221 (R): CB 30.310 30.310 30.535 -0.226 RESID 221 (R): H 8.226 8.226 8.220 0.006 RESID 222 (N): N 118.424 118.424 115.900 2.524 RESID 222 (N): HA 4.566 4.566 4.772 -0.206 RESID 222 (N): C 174.960 174.960 173.994 0.966 RESID 222 (N): CA 53.207 53.207 52.882 0.325 RESID 222 (N): CB 38.833 38.833 40.018 -1.185 RESID 222 (N): H 8.273 8.273 7.910 0.363 RESID 223 (H): N 119.384 119.384 122.258 -2.874 RESID 223 (H): HA 4.603 4.603 4.735 -0.132 RESID 223 (H): C 174.450 174.450 176.568 -2.118 RESID 223 (H): CA 55.691 55.691 57.496 -1.805 RESID 223 (H): CB 29.526 29.526 31.277 -1.751 RESID 223 (H): H 8.325 8.325 8.536 -0.211 RESID 224 (V): N 118.970 118.970 121.487 -2.517 RESID 224 (V): HA 4.203 4.203 3.959 0.244 RESID 224 (V): C 176.317 176.317 177.404 -1.087 RESID 224 (V): CA 61.706 61.706 63.677 -1.971 RESID 224 (V): CB 33.110 33.110 31.219 1.891 RESID 224 (V): H 8.049 8.049 8.127 -0.078 RESID 225 (G): N 111.088 111.088 108.257 2.831 RESID 225 (G): C 174.612 174.612 174.734 -0.122 RESID 225 (G): CA 44.748 44.748 45.806 -1.058 RESID 225 (G): H 8.389 8.389 8.317 0.072 RESID 226 (K): N 121.986 121.986 120.120 1.866 RESID 226 (K): HA 4.269 4.269 4.715 -0.446 RESID 226 (K): C 176.694 176.694 175.548 1.146 RESID 226 (K): CA 56.709 56.709 55.053 1.656 RESID 226 (K): CB 32.877 32.877 34.827 -1.950 RESID 226 (K): H 8.264 8.264 7.346 0.918 RESID 227 (Y): N 124.429 124.429 120.420 4.009 RESID 227 (Y): HA 4.644 4.644 4.795 -0.151 RESID 227 (Y): C 177.169 177.169 176.769 0.400 RESID 227 (Y): CA 57.487 57.487 57.011 0.475 RESID 227 (Y): CB 39.092 39.092 40.092 -1.000 RESID 227 (Y): H 8.690 8.690 8.656 0.034 RESID 228 (T): N 116.314 116.314 113.783 2.531 RESID 228 (T): HA 4.595 4.595 4.950 -0.355 RESID 228 (T): CA 59.910 59.910 58.475 1.435 RESID 228 (T): CB 68.384 68.384 70.222 -1.839 RESID 228 (T): H 8.940 8.940 8.752 0.188 RESID 229 (P): HA 4.173 4.173 4.206 -0.033 RESID 229 (P): C 179.618 179.618 178.821 0.797 RESID 229 (P): CA 65.953 65.953 65.009 0.944 RESID 229 (P): CB 31.560 31.560 31.837 -0.277 RESID 230 (E): N 117.353 117.353 118.432 -1.079 RESID 230 (E): HA 4.006 4.006 4.121 -0.115 RESID 230 (E): C 179.476 179.476 179.071 0.405 RESID 230 (E): CA 60.142 60.142 59.740 0.402 RESID 230 (E): CB 28.815 28.815 29.161 -0.346 RESID 230 (E): H 8.716 8.716 8.999 -0.283 RESID 231 (E): N 121.999 121.999 119.442 2.557 RESID 231 (E): HA 3.881 3.881 4.139 -0.258 RESID 231 (E): C 178.668 178.668 179.233 -0.565 RESID 231 (E): CA 59.787 59.787 58.907 0.880 RESID 231 (E): CB 31.322 31.322 29.480 1.842 RESID 231 (E): H 7.915 7.915 7.824 0.091 RESID 232 (I): N 119.786 119.786 120.568 -0.782 RESID 232 (I): HA 3.656 3.656 3.794 -0.138 RESID 232 (I): C 178.076 178.076 177.692 0.384 RESID 232 (I): CA 63.626 63.626 64.922 -1.296 RESID 232 (I): CB 36.254 36.254 37.902 -1.648 RESID 232 (I): H 8.244 8.244 7.519 0.725 RESID 233 (E): N 119.087 119.087 119.734 -0.647 RESID 233 (E): HA 3.971 3.971 3.978 -0.007 RESID 233 (E): C 179.542 179.542 178.980 0.562 RESID 233 (E): CA 59.405 59.405 59.601 -0.196 RESID 233 (E): CB 29.069 29.069 29.614 -0.545 RESID 233 (E): H 7.809 7.809 7.994 -0.185 RESID 234 (K): N 120.353 120.353 119.818 0.535 RESID 234 (K): HA 4.100 4.100 4.192 -0.092 RESID 234 (K): C 178.477 178.477 179.077 -0.600 RESID 234 (K): CA 58.930 58.930 58.378 0.552 RESID 234 (K): CB 32.032 32.032 32.152 -0.120 RESID 234 (K): H 7.837 7.837 7.889 -0.052 RESID 235 (L): N 121.673 121.673 118.886 2.787 RESID 235 (L): HA 3.953 3.953 4.266 -0.313 RESID 235 (L): C 177.873 177.873 178.834 -0.961 RESID 235 (L): CA 58.508 58.508 58.428 0.080 RESID 235 (L): CB 41.722 41.722 41.647 0.075 RESID 235 (L): H 8.869 8.869 7.870 0.999 RESID 236 (K): N 117.579 117.579 119.554 -1.975 RESID 236 (K): HA 3.825 3.825 4.091 -0.266 RESID 236 (K): C 179.525 179.525 178.927 0.598 RESID 236 (K): CA 60.457 60.457 60.257 0.200 RESID 236 (K): CB 32.362 32.362 32.136 0.226 RESID 236 (K): H 7.983 7.983 8.062 -0.079 RESID 237 (E): N 118.826 118.826 120.748 -1.922 RESID 237 (E): HA 4.001 4.001 4.114 -0.113 RESID 237 (E): C 179.829 179.829 179.009 0.820 RESID 237 (E): CA 59.141 59.141 59.396 -0.255 RESID 237 (E): CB 29.644 29.644 29.692 -0.048 RESID 237 (E): H 7.415 7.415 7.876 -0.461 RESID 238 (L): N 121.001 121.001 119.204 1.797 RESID 238 (L): HA 4.045 4.045 4.285 -0.240 RESID 238 (L): C 178.887 178.887 179.144 -0.257 RESID 238 (L): CA 57.609 57.609 57.651 -0.042 RESID 238 (L): CB 43.211 43.211 41.588 1.623 RESID 238 (L): H 8.869 8.869 8.248 0.621 RESID 239 (R): N 120.265 120.265 119.858 0.407 RESID 239 (R): HA 4.039 4.039 3.824 0.215 RESID 239 (R): C 179.553 179.553 178.455 1.098 RESID 239 (R): CA 58.350 58.350 59.537 -1.187 RESID 239 (R): CB 29.602 29.602 30.156 -0.554 RESID 239 (R): H 8.601 8.601 7.834 0.767 RESID 240 (I): N 120.732 120.732 117.616 3.116 RESID 240 (I): HA 3.636 3.636 3.810 -0.174 RESID 240 (I): C 177.912 177.912 177.620 0.292 RESID 240 (I): CA 64.634 64.634 64.269 0.365 RESID 240 (I): CB 37.720 37.720 37.912 -0.192 RESID 240 (I): H 7.318 7.318 7.681 -0.363 RESID 241 (K): N 118.054 118.054 117.341 0.713 RESID 241 (K): HA 3.851 3.851 4.145 -0.294 RESID 241 (K): C 178.182 178.182 177.563 0.619 RESID 241 (K): CA 58.773 58.773 57.691 1.082 RESID 241 (K): CB 33.660 33.660 32.508 1.152 RESID 241 (K): H 7.278 7.278 7.569 -0.291 RESID 242 (H): N 112.806 112.806 115.787 -2.981 RESID 242 (H): HA 4.718 4.718 4.776 -0.058 RESID 242 (H): C 176.603 176.603 175.829 0.774 RESID 242 (H): CA 55.771 55.771 55.559 0.213 RESID 242 (H): CB 30.989 30.989 30.792 0.197 RESID 242 (H): H 8.506 8.506 7.852 0.654 RESID 243 (G): N 112.851 112.851 110.230 2.621 RESID 243 (G): C 173.136 173.136 173.490 -0.354 RESID 243 (G): CA 47.430 47.430 46.963 0.467 RESID 243 (G): H 7.947 7.947 8.219 -0.272 RESID 244 (N): N 122.725 122.725 118.378 4.347 RESID 244 (N): HA 3.293 3.293 4.092 -0.799 RESID 244 (N): C 174.414 174.414 172.586 1.828 RESID 244 (N): CA 50.881 50.881 52.410 -1.528 RESID 244 (N): CB 36.807 36.807 39.921 -3.114 RESID 244 (N): H 8.054 8.054 7.992 0.062 RESID 245 (D): N 118.293 118.293 122.480 -4.187 RESID 245 (D): HA 4.502 4.502 4.539 -0.037 RESID 245 (D): C 175.971 175.971 176.494 -0.523 RESID 245 (D): CA 51.486 51.486 54.237 -2.751 RESID 245 (D): CB 38.080 38.080 40.109 -2.029 RESID 245 (D): H 7.120 7.120 7.801 -0.681 RESID 246 (W): N 124.302 124.302 125.613 -1.311 RESID 246 (W): HA 4.301 4.301 4.165 0.136 RESID 246 (W): C 178.225 178.225 178.067 0.158 RESID 246 (W): CA 58.571 58.571 59.922 -1.351 RESID 246 (W): CB 30.089 30.089 28.828 1.261 RESID 246 (W): H 7.354 7.354 7.612 -0.258 RESID 247 (A): N 119.132 119.132 122.461 -3.329 RESID 247 (A): HA 4.087 4.087 4.050 0.037 RESID 247 (A): C 180.701 180.701 179.689 1.012 RESID 247 (A): CA 55.270 55.270 55.027 0.243 RESID 247 (A): CB 18.033 18.033 18.241 -0.208 RESID 247 (A): H 8.549 8.549 8.200 0.349 RESID 248 (T): N 118.584 118.584 115.596 2.988 RESID 248 (T): HA 3.696 3.696 3.990 -0.294 RESID 248 (T): C 176.513 176.513 176.707 -0.194 RESID 248 (T): CA 65.992 65.992 66.335 -0.343 RESID 248 (T): CB 67.443 67.443 68.687 -1.244 RESID 248 (T): H 7.273 7.273 7.887 -0.614 RESID 249 (I): N 122.044 122.044 122.485 -0.441 RESID 249 (I): HA 3.322 3.322 3.498 -0.176 RESID 249 (I): C 177.215 177.215 178.000 -0.785 RESID 249 (I): CA 66.362 66.362 65.547 0.815 RESID 249 (I): CB 38.484 38.484 37.711 0.773 RESID 249 (I): H 7.771 7.771 7.661 0.110 RESID 250 (G): N 106.132 106.132 106.403 -0.271 RESID 250 (G): C 176.626 176.626 175.460 1.166 RESID 250 (G): CA 48.401 48.401 47.108 1.294 RESID 250 (G): H 8.973 8.973 8.316 0.657 RESID 251 (A): N 123.692 123.692 124.246 -0.554 RESID 251 (A): HA 4.111 4.111 4.004 0.107 RESID 251 (A): C 180.241 180.241 179.337 0.904 RESID 251 (A): CA 55.050 55.050 54.715 0.335 RESID 251 (A): CB 17.749 17.749 18.469 -0.720 RESID 251 (A): H 7.895 7.895 7.792 0.103 RESID 252 (A): N 119.434 119.434 120.692 -1.258 RESID 252 (A): HA 4.120 4.120 4.129 -0.009 RESID 252 (A): C 179.120 179.120 179.237 -0.117 RESID 252 (A): CA 54.361 54.361 54.252 0.109 RESID 252 (A): CB 19.017 19.017 18.653 0.364 RESID 252 (A): H 7.479 7.479 7.739 -0.260 RESID 253 (L): N 116.101 116.101 116.196 -0.095 RESID 253 (L): HA 4.348 4.348 4.240 0.108 RESID 253 (L): C 177.095 177.095 177.783 -0.688 RESID 253 (L): CA 54.491 54.491 55.306 -0.815 RESID 253 (L): CB 44.174 44.174 42.365 1.809 RESID 253 (L): H 7.572 7.572 7.687 -0.115 RESID 254 (G): N 109.956 109.956 105.040 4.916 RESID 254 (G): C 174.170 174.170 174.850 -0.680 RESID 254 (G): CA 46.657 46.657 45.432 1.225 RESID 254 (G): H 8.062 8.062 7.590 0.472 RESID 255 (R): N 118.180 118.180 119.791 -1.611 RESID 255 (R): HA 4.624 4.624 4.529 0.095 RESID 255 (R): C 175.364 175.364 176.069 -0.705 RESID 255 (R): CA 53.082 53.082 52.987 0.095 RESID 255 (R): CB 36.367 36.367 31.849 4.518 RESID 255 (R): H 8.225 8.225 7.828 0.397 RESID 256 (S): N 116.617 116.617 117.014 -0.397 RESID 256 (S): HA 4.227 4.227 4.489 -0.262 RESID 256 (S): C 174.661 174.661 175.070 -0.409 RESID 256 (S): CA 57.506 57.506 58.666 -1.160 RESID 256 (S): CB 64.352 64.352 63.557 0.795 RESID 256 (S): H 8.651 8.651 8.738 -0.087 RESID 257 (A): N 124.414 124.414 131.929 -7.515 RESID 257 (A): HA 3.943 3.943 4.095 -0.152 RESID 257 (A): C 179.474 179.474 179.188 0.286 RESID 257 (A): CA 55.005 55.005 55.124 -0.119 RESID 257 (A): CB 18.257 18.257 18.653 -0.396 RESID 257 (A): H 8.824 8.824 8.980 -0.156 RESID 258 (S): N 110.584 110.584 113.215 -2.631 RESID 258 (S): HA 3.806 3.806 4.114 -0.308 RESID 258 (S): C 175.928 175.928 176.723 -0.795 RESID 258 (S): CA 61.159 61.159 61.461 -0.302 RESID 258 (S): CB 62.312 62.312 62.683 -0.371 RESID 258 (S): H 8.195 8.195 8.424 -0.229 RESID 259 (S): N 116.998 116.998 118.119 -1.121 RESID 259 (S): HA 4.138 4.138 4.284 -0.146 RESID 259 (S): C 177.886 177.886 176.497 1.389 RESID 259 (S): CA 60.594 60.594 61.083 -0.489 RESID 259 (S): CB 63.387 63.387 63.049 0.338 RESID 259 (S): H 7.720 7.720 7.428 0.292 RESID 260 (V): N 117.259 117.259 119.440 -2.181 RESID 260 (V): HA 3.832 3.832 3.855 -0.023 RESID 260 (V): C 177.318 177.318 176.792 0.526 RESID 260 (V): CA 65.446 65.446 65.555 -0.109 RESID 260 (V): CB 31.553 31.553 31.014 0.539 RESID 260 (V): H 7.777 7.777 7.987 -0.210 RESID 261 (K): N 122.802 122.802 121.131 1.671 RESID 261 (K): HA 2.098 2.098 2.322 -0.224 RESID 261 (K): C 178.900 178.900 177.749 1.151 RESID 261 (K): CA 59.512 59.512 59.470 0.042 RESID 261 (K): CB 31.981 31.981 31.589 0.392 RESID 261 (K): H 7.665 7.665 7.632 0.033 RESID 262 (D): N 118.174 118.174 118.624 -0.450 RESID 262 (D): HA 4.117 4.117 4.225 -0.108 RESID 262 (D): C 178.460 178.460 178.540 -0.080 RESID 262 (D): CA 56.963 56.963 57.119 -0.156 RESID 262 (D): CB 40.445 40.445 40.780 -0.335 RESID 262 (D): H 7.713 7.713 7.840 -0.127 RESID 263 (R): N 119.771 119.771 120.015 -0.244 RESID 263 (R): HA 3.955 3.955 4.047 -0.092 RESID 263 (R): C 179.188 179.188 178.408 0.780 RESID 263 (R): CA 56.855 56.855 58.417 -1.562 RESID 263 (R): CB 29.013 29.013 29.643 -0.630 RESID 263 (R): H 8.010 8.010 7.891 0.119 RESID 264 (C): N 116.472 116.472 117.895 -1.423 RESID 264 (C): HA 4.178 4.178 4.307 -0.129 RESID 264 (C): C 176.746 176.746 176.244 0.502 RESID 264 (C): CA 63.130 63.130 60.633 2.497 RESID 264 (C): CB 27.294 27.294 26.790 0.504 RESID 264 (C): H 7.987 7.987 7.698 0.289 RESID 265 (R): N 121.561 121.561 119.806 1.755 RESID 265 (R): HA 4.008 4.008 4.085 -0.077 RESID 265 (R): C 177.611 177.611 178.855 -1.244 RESID 265 (R): CA 58.705 58.705 59.156 -0.450 RESID 265 (R): CB 29.649 29.649 30.144 -0.495 RESID 265 (R): H 7.613 7.613 7.523 0.090 RESID 266 (L): N 118.172 118.172 119.382 -1.210 RESID 266 (L): HA 4.151 4.151 4.157 -0.006 RESID 266 (L): C 177.987 177.987 177.805 0.182 RESID 266 (L): CA 55.784 55.784 56.811 -1.027 RESID 266 (L): CB 42.058 42.058 42.612 -0.554 RESID 266 (L): H 7.448 7.448 7.866 -0.418 RESID 267 (M): N 118.663 118.663 117.963 0.700 RESID 267 (M): HA 4.260 4.260 4.467 -0.207 RESID 267 (M): C 176.117 176.117 175.551 0.566 RESID 267 (M): CA 56.508 56.508 54.563 1.945 RESID 267 (M): CB 33.128 33.128 30.547 2.581 RESID 267 (M): H 7.533 7.533 7.836 -0.303 RESID 268 (K): N 121.144 121.144 125.018 -3.874 RESID 268 (K): HA 4.193 4.193 4.163 0.030 RESID 268 (K): C 176.567 176.567 176.451 0.116 RESID 268 (K): CA 56.833 56.833 58.028 -1.195 RESID 268 (K): CB 32.668 32.668 32.952 -0.284 RESID 268 (K): H 7.916 7.916 7.924 -0.008 RESID 269 (D): N 120.926 120.926 116.163 4.763 RESID 269 (D): HA 4.581 4.581 4.713 -0.132 RESID 269 (D): C 176.667 176.667 176.597 0.070 RESID 269 (D): CA 54.651 54.651 53.709 0.943 RESID 269 (D): CB 41.107 41.107 41.585 -0.478 RESID 269 (D): H 8.283 8.283 7.936 0.347 RESID 270 (T): N 113.294 113.294 113.659 -0.365 RESID 270 (T): HA 4.288 4.288 4.315 -0.027 RESID 270 (T): CA 62.027 62.027 63.806 -1.779 RESID 270 (T): CB 69.710 69.710 69.082 0.628 RESID 270 (T): H 7.980 7.980 8.521 -0.541 RESID 271 (C): N 120.933 120.933 117.840 3.093 RESID 271 (C): HA 4.434 4.434 4.144 0.290 RESID 271 (C): C 174.322 174.322 173.881 0.441 RESID 271 (C): CA 58.750 58.750 59.260 -0.510 RESID 271 (C): CB 27.795 27.795 25.588 2.207 RESID 271 (C): H 8.265 8.265 8.157 0.108 RESID 272 (N): N 121.377 121.377 117.477 3.900 RESID 272 (N): HA 4.760 4.760 4.781 -0.021 RESID 272 (N): C 175.301 175.301 174.310 0.991 RESID 272 (N): CA 53.361 53.361 53.110 0.251 RESID 272 (N): CB 38.863 38.863 40.545 -1.682 RESID 272 (N): H 8.464 8.464 7.824 0.640 RESID 273 (T): N 113.682 113.682 117.678 -3.996 RESID 273 (T): HA 4.292 4.292 4.477 -0.185 RESID 273 (T): C 174.231 174.231 174.571 -0.340 RESID 273 (T): CA 61.759 61.759 61.374 0.385 RESID 273 (T): CB 69.779 69.779 68.968 0.811 RESID 273 (T): H 8.067 8.067 8.366 -0.299 N HA C CA CB H RESID 222 (N): 2.524 -0.206 0.966 0.325 -1.185 0.363 RESID 223 (H): -2.874 -0.132 -2.118 -1.805 -1.751 -0.211 RESID 224 (V): -2.517 0.244 -1.087 -1.971 1.891 -0.078 RESID 225 (G): 2.831 ----- -0.122 -1.058 ----- 0.072 RESID 226 (K): 1.866 -0.446 1.146 1.656 -1.950 0.918 RESID 227 (Y): 4.009 -0.151 0.400 0.475 -1.000 0.034 RESID 228 (T): 2.531 -0.355 ----- 1.435 -1.839 0.188 RESID 229 (P): ----- -0.033 0.797 0.944 -0.277 ----- RESID 230 (E): -1.079 -0.115 0.405 0.402 -0.346 -0.283 RESID 231 (E): 2.557 -0.258 -0.565 0.880 1.842 0.091 RESID 232 (I): -0.782 -0.138 0.384 -1.296 -1.648 0.725 RESID 233 (E): -0.647 -0.007 0.562 -0.196 -0.545 -0.185 RESID 234 (K): 0.535 -0.092 -0.600 0.552 -0.120 -0.052 RESID 235 (L): 2.787 -0.313 -0.961 0.080 0.075 0.999 RESID 236 (K): -1.975 -0.266 0.598 0.200 0.226 -0.079 RESID 237 (E): -1.922 -0.113 0.820 -0.255 -0.048 -0.461 RESID 238 (L): 1.797 -0.240 -0.257 -0.042 1.623 0.621 RESID 239 (R): 0.407 0.215 1.098 -1.187 -0.554 0.767 RESID 240 (I): 3.116 -0.174 0.292 0.365 -0.192 -0.363 RESID 241 (K): 0.713 -0.294 0.619 1.082 1.152 -0.291 RESID 242 (H): -2.981 -0.058 0.774 0.213 0.197 0.654 RESID 243 (G): 2.621 ----- -0.354 0.467 ----- -0.272 RESID 244 (N): 4.347 -0.799 1.828 -1.528 -3.114 0.062 RESID 245 (D): -4.187 -0.037 -0.523 -2.751 -2.029 -0.681 RESID 246 (W): -1.311 0.136 0.158 -1.351 1.261 -0.258 RESID 247 (A): -3.329 0.037 1.012 0.243 -0.208 0.349 RESID 248 (T): 2.988 -0.294 -0.194 -0.343 -1.244 -0.614 RESID 249 (I): -0.441 -0.176 -0.785 0.815 0.773 0.110 RESID 250 (G): -0.271 ----- 1.166 1.294 ----- 0.657 RESID 251 (A): -0.554 0.107 0.904 0.335 -0.720 0.103 RESID 252 (A): -1.258 -0.009 -0.117 0.109 0.364 -0.260 RESID 253 (L): -0.095 0.108 -0.688 -0.815 1.809 -0.115 RESID 254 (G): 4.916 ----- -0.680 1.225 ----- 0.472 RESID 255 (R): -1.611 0.095 -0.705 0.095 4.518 0.397 RESID 256 (S): -0.397 -0.262 -0.409 -1.160 0.795 -0.087 RESID 257 (A): -7.515 -0.152 0.286 -0.119 -0.396 -0.156 RESID 258 (S): -2.631 -0.308 -0.795 -0.302 -0.371 -0.229 RESID 259 (S): -1.121 -0.146 1.389 -0.489 0.338 0.292 RESID 260 (V): -2.181 -0.023 0.526 -0.109 0.539 -0.210 RESID 261 (K): 1.671 -0.224 1.151 0.042 0.392 0.033 RESID 262 (D): -0.450 -0.108 -0.080 -0.156 -0.335 -0.127 RESID 263 (R): -0.244 -0.092 0.780 -1.562 -0.630 0.119 RESID 264 (C): -1.423 -0.129 0.502 2.497 0.504 0.289 RESID 265 (R): 1.755 -0.077 -1.244 -0.450 -0.495 0.090 RESID 266 (L): -1.210 -0.006 0.182 -1.027 -0.554 -0.418 RESID 267 (M): 0.700 -0.207 0.566 1.945 2.581 -0.303 RESID 268 (K): -3.874 0.030 0.116 -1.195 -0.284 -0.008 RESID 269 (D): 4.763 -0.132 0.070 0.943 -0.478 0.347 RESID 270 (T): -0.365 -0.027 ----- -1.779 0.628 -0.541 RESID 271 (C): 3.093 0.290 0.441 -0.510 2.207 0.108 RESID 272 (N): 3.900 -0.021 0.991 0.251 -1.682 0.640 RESID 273 (T): -3.996 -0.185 -0.340 0.385 0.811 -0.299 DATA CS_STAT_INFO N RMS: 2.609 ppm Count: 52 Average Difference: -0.066 +/- 2.634 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 57 Average Difference: 0.082 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.791 ppm Count: 51 Average Difference: -0.158 +/- 0.783 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 53 Average Difference: 0.091 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 49 Average Difference: -0.006 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 52 Average Difference: -0.056 +/- 0.395 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 121.021 -0.080 RESID 221 (R): HA 4.161 4.161 4.393 -0.232 RESID 221 (R): C 176.038 176.038 175.220 0.818 RESID 221 (R): CA 56.257 56.257 55.521 0.736 RESID 221 (R): CB 30.310 30.310 31.654 -1.344 RESID 221 (R): H 8.226 8.226 7.677 0.549 RESID 222 (N): N 118.424 118.424 119.470 -1.046 RESID 222 (N): HA 4.566 4.566 4.905 -0.339 RESID 222 (N): C 174.960 174.960 175.029 -0.069 RESID 222 (N): CA 53.207 53.207 53.172 0.035 RESID 222 (N): CB 38.833 38.833 38.356 0.477 RESID 222 (N): H 8.273 8.273 8.765 -0.492 RESID 223 (H): N 119.384 119.384 117.499 1.885 RESID 223 (H): HA 4.603 4.603 4.487 0.116 RESID 223 (H): C 174.450 174.450 175.272 -0.822 RESID 223 (H): CA 55.691 55.691 56.089 -0.398 RESID 223 (H): CB 29.526 29.526 30.047 -0.521 RESID 223 (H): H 8.325 8.325 7.935 0.390 RESID 224 (V): N 118.970 118.970 120.879 -1.909 RESID 224 (V): HA 4.203 4.203 4.230 -0.027 RESID 224 (V): C 176.317 176.317 175.616 0.701 RESID 224 (V): CA 61.706 61.706 60.996 0.710 RESID 224 (V): CB 33.110 33.110 32.004 1.107 RESID 224 (V): H 8.049 8.049 7.648 0.401 RESID 225 (G): N 111.088 111.088 115.034 -3.946 RESID 225 (G): C 174.612 174.612 174.351 0.261 RESID 225 (G): CA 44.748 44.748 44.891 -0.143 RESID 225 (G): H 8.389 8.389 8.634 -0.245 RESID 226 (K): N 121.986 121.986 118.923 3.063 RESID 226 (K): HA 4.269 4.269 4.699 -0.430 RESID 226 (K): C 176.694 176.694 175.487 1.207 RESID 226 (K): CA 56.709 56.709 54.804 1.905 RESID 226 (K): CB 32.877 32.877 34.098 -1.221 RESID 226 (K): H 8.264 8.264 7.517 0.747 RESID 227 (Y): N 124.429 124.429 119.156 5.273 RESID 227 (Y): HA 4.644 4.644 4.973 -0.329 RESID 227 (Y): C 177.169 177.169 176.723 0.446 RESID 227 (Y): CA 57.487 57.487 56.677 0.810 RESID 227 (Y): CB 39.092 39.092 40.192 -1.100 RESID 227 (Y): H 8.690 8.690 8.565 0.126 RESID 228 (T): N 116.314 116.314 117.364 -1.050 RESID 228 (T): HA 4.595 4.595 4.594 0.001 RESID 228 (T): CA 59.910 59.910 59.806 0.104 RESID 228 (T): CB 68.384 68.384 69.129 -0.745 RESID 228 (T): H 8.940 8.940 8.823 0.117 RESID 229 (P): HA 4.173 4.173 4.155 0.018 RESID 229 (P): C 179.618 179.618 178.638 0.980 RESID 229 (P): CA 65.953 65.953 65.234 0.719 RESID 229 (P): CB 31.560 31.560 31.819 -0.259 RESID 230 (E): N 117.353 117.353 118.245 -0.892 RESID 230 (E): HA 4.006 4.006 4.042 -0.036 RESID 230 (E): C 179.476 179.476 179.085 0.391 RESID 230 (E): CA 60.142 60.142 59.712 0.429 RESID 230 (E): CB 28.815 28.815 28.871 -0.056 RESID 230 (E): H 8.716 8.716 8.891 -0.175 RESID 231 (E): N 121.999 121.999 118.723 3.276 RESID 231 (E): HA 3.881 3.881 4.142 -0.261 RESID 231 (E): C 178.668 178.668 179.364 -0.696 RESID 231 (E): CA 59.787 59.787 58.910 0.877 RESID 231 (E): CB 31.322 31.322 29.568 1.754 RESID 231 (E): H 7.915 7.915 7.982 -0.067 RESID 232 (I): N 119.786 119.786 120.400 -0.614 RESID 232 (I): HA 3.656 3.656 3.771 -0.115 RESID 232 (I): C 178.076 178.076 177.670 0.406 RESID 232 (I): CA 63.626 63.626 65.307 -1.681 RESID 232 (I): CB 36.254 36.254 37.972 -1.718 RESID 232 (I): H 8.244 8.244 7.491 0.753 RESID 233 (E): N 119.087 119.087 119.807 -0.720 RESID 233 (E): HA 3.971 3.971 3.964 0.007 RESID 233 (E): C 179.542 179.542 179.060 0.482 RESID 233 (E): CA 59.405 59.405 59.541 -0.136 RESID 233 (E): CB 29.069 29.069 29.539 -0.470 RESID 233 (E): H 7.809 7.809 7.931 -0.122 RESID 234 (K): N 120.353 120.353 119.605 0.748 RESID 234 (K): HA 4.100 4.100 4.186 -0.086 RESID 234 (K): C 178.477 178.477 179.079 -0.602 RESID 234 (K): CA 58.930 58.930 58.577 0.353 RESID 234 (K): CB 32.032 32.032 32.195 -0.163 RESID 234 (K): H 7.837 7.837 7.936 -0.099 RESID 235 (L): N 121.673 121.673 119.254 2.419 RESID 235 (L): HA 3.953 3.953 4.144 -0.191 RESID 235 (L): C 177.873 177.873 178.795 -0.922 RESID 235 (L): CA 58.508 58.508 58.571 -0.063 RESID 235 (L): CB 41.722 41.722 41.591 0.131 RESID 235 (L): H 8.869 8.869 7.874 0.995 RESID 236 (K): N 117.579 117.579 118.855 -1.276 RESID 236 (K): HA 3.825 3.825 4.006 -0.181 RESID 236 (K): C 179.525 179.525 178.970 0.555 RESID 236 (K): CA 60.457 60.457 60.093 0.364 RESID 236 (K): CB 32.362 32.362 32.105 0.257 RESID 236 (K): H 7.983 7.983 7.971 0.012 RESID 237 (E): N 118.826 118.826 120.622 -1.796 RESID 237 (E): HA 4.001 4.001 4.127 -0.126 RESID 237 (E): C 179.829 179.829 178.991 0.838 RESID 237 (E): CA 59.141 59.141 59.085 0.056 RESID 237 (E): CB 29.644 29.644 29.305 0.339 RESID 237 (E): H 7.415 7.415 7.846 -0.431 RESID 238 (L): N 121.001 121.001 118.989 2.012 RESID 238 (L): HA 4.045 4.045 4.247 -0.202 RESID 238 (L): C 178.887 178.887 179.141 -0.254 RESID 238 (L): CA 57.609 57.609 57.774 -0.165 RESID 238 (L): CB 43.211 43.211 41.587 1.624 RESID 238 (L): H 8.869 8.869 8.112 0.757 RESID 239 (R): N 120.265 120.265 120.277 -0.012 RESID 239 (R): HA 4.039 4.039 4.291 -0.252 RESID 239 (R): C 179.553 179.553 178.544 1.009 RESID 239 (R): CA 58.350 58.350 58.965 -0.615 RESID 239 (R): CB 29.602 29.602 29.920 -0.318 RESID 239 (R): H 8.601 8.601 7.712 0.889 RESID 240 (I): N 120.732 120.732 118.488 2.244 RESID 240 (I): HA 3.636 3.636 3.758 -0.122 RESID 240 (I): C 177.912 177.912 177.683 0.229 RESID 240 (I): CA 64.634 64.634 64.312 0.322 RESID 240 (I): CB 37.720 37.720 37.946 -0.226 RESID 240 (I): H 7.318 7.318 7.830 -0.512 RESID 241 (K): N 118.054 118.054 118.346 -0.292 RESID 241 (K): HA 3.851 3.851 4.174 -0.323 RESID 241 (K): C 178.182 178.182 177.957 0.225 RESID 241 (K): CA 58.773 58.773 58.163 0.610 RESID 241 (K): CB 33.660 33.660 32.795 0.865 RESID 241 (K): H 7.278 7.278 7.645 -0.367 RESID 242 (H): N 112.806 112.806 115.392 -2.586 RESID 242 (H): HA 4.718 4.718 4.504 0.214 RESID 242 (H): C 176.603 176.603 175.570 1.033 RESID 242 (H): CA 55.771 55.771 57.232 -1.461 RESID 242 (H): CB 30.989 30.989 31.212 -0.223 RESID 242 (H): H 8.506 8.506 8.266 0.240 RESID 243 (G): N 112.851 112.851 106.392 6.459 RESID 243 (G): C 173.136 173.136 173.812 -0.676 RESID 243 (G): CA 47.430 47.430 44.465 2.965 RESID 243 (G): H 7.947 7.947 7.477 0.470 RESID 244 (N): N 122.725 122.725 121.841 0.884 RESID 244 (N): HA 3.293 3.293 4.068 -0.775 RESID 244 (N): C 174.414 174.414 174.206 0.208 RESID 244 (N): CA 50.881 50.881 52.319 -1.438 RESID 244 (N): CB 36.807 36.807 37.909 -1.102 RESID 244 (N): H 8.054 8.054 8.487 -0.433 RESID 245 (D): N 118.293 118.293 121.742 -3.449 RESID 245 (D): HA 4.502 4.502 4.622 -0.120 RESID 245 (D): C 175.971 175.971 176.134 -0.163 RESID 245 (D): CA 51.486 51.486 54.082 -2.596 RESID 245 (D): CB 38.080 38.080 38.576 -0.496 RESID 245 (D): H 7.120 7.120 7.950 -0.830 RESID 246 (W): N 124.302 124.302 123.208 1.094 RESID 246 (W): HA 4.301 4.301 4.146 0.155 RESID 246 (W): C 178.225 178.225 178.023 0.202 RESID 246 (W): CA 58.571 58.571 60.667 -2.096 RESID 246 (W): CB 30.089 30.089 28.856 1.233 RESID 246 (W): H 7.354 7.354 7.755 -0.401 RESID 247 (A): N 119.132 119.132 121.077 -1.945 RESID 247 (A): HA 4.087 4.087 3.988 0.099 RESID 247 (A): C 180.701 180.701 179.657 1.044 RESID 247 (A): CA 55.270 55.270 55.272 -0.001 RESID 247 (A): CB 18.033 18.033 17.923 0.110 RESID 247 (A): H 8.549 8.549 8.662 -0.113 RESID 248 (T): N 118.584 118.584 116.213 2.371 RESID 248 (T): HA 3.696 3.696 3.987 -0.291 RESID 248 (T): C 176.513 176.513 176.752 -0.239 RESID 248 (T): CA 65.992 65.992 66.190 -0.198 RESID 248 (T): CB 67.443 67.443 68.391 -0.948 RESID 248 (T): H 7.273 7.273 7.422 -0.149 RESID 249 (I): N 122.044 122.044 121.791 0.253 RESID 249 (I): HA 3.322 3.322 3.538 -0.216 RESID 249 (I): C 177.215 177.215 178.073 -0.858 RESID 249 (I): CA 66.362 66.362 65.419 0.943 RESID 249 (I): CB 38.484 38.484 37.531 0.953 RESID 249 (I): H 7.771 7.771 8.298 -0.527 RESID 250 (G): N 106.132 106.132 106.537 -0.405 RESID 250 (G): C 176.626 176.626 175.446 1.180 RESID 250 (G): CA 48.401 48.401 47.191 1.210 RESID 250 (G): H 8.973 8.973 8.333 0.640 RESID 251 (A): N 123.692 123.692 124.271 -0.579 RESID 251 (A): HA 4.111 4.111 4.006 0.105 RESID 251 (A): C 180.241 180.241 179.301 0.940 RESID 251 (A): CA 55.050 55.050 54.758 0.292 RESID 251 (A): CB 17.749 17.749 18.477 -0.728 RESID 251 (A): H 7.895 7.895 7.813 0.082 RESID 252 (A): N 119.434 119.434 120.688 -1.254 RESID 252 (A): HA 4.120 4.120 4.116 0.004 RESID 252 (A): C 179.120 179.120 179.289 -0.169 RESID 252 (A): CA 54.361 54.361 54.272 0.089 RESID 252 (A): CB 19.017 19.017 18.580 0.437 RESID 252 (A): H 7.479 7.479 7.558 -0.079 RESID 253 (L): N 116.101 116.101 116.137 -0.036 RESID 253 (L): HA 4.348 4.348 4.224 0.123 RESID 253 (L): C 177.095 177.095 177.883 -0.788 RESID 253 (L): CA 54.491 54.491 55.460 -0.969 RESID 253 (L): CB 44.174 44.174 42.525 1.649 RESID 253 (L): H 7.572 7.572 7.675 -0.103 RESID 254 (G): N 109.956 109.956 104.891 5.065 RESID 254 (G): C 174.170 174.170 174.607 -0.437 RESID 254 (G): CA 46.657 46.657 45.246 1.411 RESID 254 (G): H 8.062 8.062 7.724 0.338 RESID 255 (R): N 118.180 118.180 119.104 -0.924 RESID 255 (R): HA 4.624 4.624 4.958 -0.334 RESID 255 (R): C 175.364 175.364 175.725 -0.361 RESID 255 (R): CA 53.082 53.082 52.857 0.225 RESID 255 (R): CB 36.367 36.367 32.702 3.665 RESID 255 (R): H 8.225 8.225 7.981 0.244 RESID 256 (S): N 116.617 116.617 117.472 -0.855 RESID 256 (S): HA 4.227 4.227 4.614 -0.387 RESID 256 (S): C 174.661 174.661 175.319 -0.658 RESID 256 (S): CA 57.506 57.506 58.273 -0.767 RESID 256 (S): CB 64.352 64.352 63.839 0.513 RESID 256 (S): H 8.651 8.651 8.476 0.175 RESID 257 (A): N 124.414 124.414 131.623 -7.209 RESID 257 (A): HA 3.943 3.943 4.150 -0.207 RESID 257 (A): C 179.474 179.474 179.389 0.085 RESID 257 (A): CA 55.005 55.005 55.317 -0.312 RESID 257 (A): CB 18.257 18.257 18.804 -0.547 RESID 257 (A): H 8.824 8.824 8.935 -0.111 RESID 258 (S): N 110.584 110.584 112.218 -1.634 RESID 258 (S): HA 3.806 3.806 4.143 -0.337 RESID 258 (S): C 175.928 175.928 176.639 -0.711 RESID 258 (S): CA 61.159 61.159 61.130 0.029 RESID 258 (S): CB 62.312 62.312 62.784 -0.472 RESID 258 (S): H 8.195 8.195 8.430 -0.235 RESID 259 (S): N 116.998 116.998 118.264 -1.266 RESID 259 (S): HA 4.138 4.138 4.302 -0.164 RESID 259 (S): C 177.886 177.886 176.302 1.584 RESID 259 (S): CA 60.594 60.594 61.157 -0.563 RESID 259 (S): CB 63.387 63.387 62.720 0.667 RESID 259 (S): H 7.720 7.720 7.411 0.309 RESID 260 (V): N 117.259 117.259 119.918 -2.659 RESID 260 (V): HA 3.832 3.832 3.699 0.133 RESID 260 (V): C 177.318 177.318 177.055 0.263 RESID 260 (V): CA 65.446 65.446 65.748 -0.301 RESID 260 (V): CB 31.553 31.553 30.938 0.615 RESID 260 (V): H 7.777 7.777 7.839 -0.062 RESID 261 (K): N 122.802 122.802 120.831 1.971 RESID 261 (K): HA 2.098 2.098 2.378 -0.280 RESID 261 (K): C 178.900 178.900 177.865 1.035 RESID 261 (K): CA 59.512 59.512 59.381 0.131 RESID 261 (K): CB 31.981 31.981 31.484 0.497 RESID 261 (K): H 7.665 7.665 7.616 0.049 RESID 262 (D): N 118.174 118.174 118.652 -0.478 RESID 262 (D): HA 4.117 4.117 4.232 -0.115 RESID 262 (D): C 178.460 178.460 178.494 -0.034 RESID 262 (D): CA 56.963 56.963 57.202 -0.239 RESID 262 (D): CB 40.445 40.445 40.841 -0.396 RESID 262 (D): H 7.713 7.713 7.829 -0.116 RESID 263 (R): N 119.771 119.771 119.902 -0.131 RESID 263 (R): HA 3.955 3.955 4.044 -0.089 RESID 263 (R): C 179.188 179.188 178.353 0.835 RESID 263 (R): CA 56.855 56.855 58.365 -1.510 RESID 263 (R): CB 29.013 29.013 29.558 -0.545 RESID 263 (R): H 8.010 8.010 7.897 0.113 RESID 264 (C): N 116.472 116.472 117.873 -1.401 RESID 264 (C): HA 4.178 4.178 4.669 -0.491 RESID 264 (C): C 176.746 176.746 176.351 0.395 RESID 264 (C): CA 63.130 63.130 59.842 3.288 RESID 264 (C): CB 27.294 27.294 27.040 0.254 RESID 264 (C): H 7.987 7.987 7.671 0.316 RESID 265 (R): N 121.561 121.561 119.735 1.826 RESID 265 (R): HA 4.008 4.008 4.112 -0.104 RESID 265 (R): C 177.611 177.611 177.228 0.383 RESID 265 (R): CA 58.705 58.705 58.775 -0.070 RESID 265 (R): CB 29.649 29.649 30.139 -0.490 RESID 265 (R): H 7.613 7.613 7.526 0.088 RESID 266 (L): N 118.172 118.172 117.453 0.719 RESID 266 (L): HA 4.151 4.151 4.254 -0.103 RESID 266 (L): C 177.987 177.987 177.756 0.231 RESID 266 (L): CA 55.784 55.784 56.246 -0.462 RESID 266 (L): CB 42.058 42.058 43.026 -0.968 RESID 266 (L): H 7.448 7.448 7.759 -0.311 RESID 267 (M): N 118.663 118.663 120.012 -1.349 RESID 267 (M): HA 4.260 4.260 4.529 -0.269 RESID 267 (M): C 176.117 176.117 174.630 1.487 RESID 267 (M): CA 56.508 56.508 54.715 1.792 RESID 267 (M): CB 33.128 33.128 32.520 0.607 RESID 267 (M): H 7.533 7.533 7.787 -0.254 RESID 268 (K): N 121.144 121.144 126.969 -5.825 RESID 268 (K): HA 4.193 4.193 4.484 -0.291 RESID 268 (K): C 176.567 176.567 176.340 0.227 RESID 268 (K): CA 56.833 56.833 55.823 1.010 RESID 268 (K): CB 32.668 32.668 32.886 -0.218 RESID 268 (K): H 7.916 7.916 8.339 -0.423 RESID 269 (D): N 120.926 120.926 122.716 -1.790 RESID 269 (D): HA 4.581 4.581 4.831 -0.250 RESID 269 (D): C 176.667 176.667 176.116 0.551 RESID 269 (D): CA 54.651 54.651 54.083 0.568 RESID 269 (D): CB 41.107 41.107 42.028 -0.921 RESID 269 (D): H 8.283 8.283 8.571 -0.288 RESID 270 (T): N 113.294 113.294 113.083 0.211 RESID 270 (T): HA 4.288 4.288 4.501 -0.213 RESID 270 (T): CA 62.027 62.027 61.504 0.523 RESID 270 (T): CB 69.710 69.710 69.881 -0.171 RESID 270 (T): H 7.980 7.980 8.237 -0.257 RESID 271 (C): N 120.933 120.933 122.679 -1.746 RESID 271 (C): HA 4.434 4.434 4.799 -0.365 RESID 271 (C): C 174.322 174.322 173.888 0.434 RESID 271 (C): CA 58.750 58.750 58.010 0.740 RESID 271 (C): CB 27.795 27.795 28.807 -1.012 RESID 271 (C): H 8.265 8.265 8.476 -0.211 RESID 272 (N): N 121.377 121.377 125.097 -3.720 RESID 272 (N): HA 4.760 4.760 4.781 -0.021 RESID 272 (N): C 175.301 175.301 174.637 0.664 RESID 272 (N): CA 53.361 53.361 52.968 0.393 RESID 272 (N): CB 38.863 38.863 39.073 -0.210 RESID 272 (N): H 8.464 8.464 8.499 -0.035 RESID 273 (T): N 113.682 113.682 114.405 -0.723 RESID 273 (T): HA 4.292 4.292 4.150 0.142 RESID 273 (T): C 174.231 174.231 173.975 0.256 RESID 273 (T): CA 61.759 61.759 61.983 -0.225 RESID 273 (T): CB 69.779 69.779 68.626 1.153 RESID 273 (T): H 8.067 8.067 8.589 -0.522 N HA C CA CB H RESID 222 (N): -1.046 -0.339 -0.069 0.035 0.477 -0.492 RESID 223 (H): 1.885 0.116 -0.822 -0.398 -0.521 0.390 RESID 224 (V): -1.909 -0.027 0.701 0.710 1.107 0.401 RESID 225 (G): -3.946 ----- 0.261 -0.143 ----- -0.245 RESID 226 (K): 3.063 -0.430 1.207 1.905 -1.221 0.747 RESID 227 (Y): 5.273 -0.329 0.446 0.810 -1.100 0.126 RESID 228 (T): -1.050 0.001 ----- 0.104 -0.745 0.117 RESID 229 (P): ----- 0.018 0.980 0.719 -0.259 ----- RESID 230 (E): -0.892 -0.036 0.391 0.429 -0.056 -0.175 RESID 231 (E): 3.276 -0.261 -0.696 0.877 1.754 -0.067 RESID 232 (I): -0.614 -0.115 0.406 -1.681 -1.718 0.753 RESID 233 (E): -0.720 0.007 0.482 -0.136 -0.470 -0.122 RESID 234 (K): 0.748 -0.086 -0.602 0.353 -0.163 -0.099 RESID 235 (L): 2.419 -0.191 -0.922 -0.063 0.131 0.995 RESID 236 (K): -1.276 -0.181 0.555 0.364 0.257 0.012 RESID 237 (E): -1.796 -0.126 0.838 0.056 0.339 -0.431 RESID 238 (L): 2.012 -0.202 -0.254 -0.165 1.624 0.757 RESID 239 (R): -0.012 -0.252 1.009 -0.615 -0.318 0.889 RESID 240 (I): 2.244 -0.122 0.229 0.322 -0.226 -0.512 RESID 241 (K): -0.292 -0.323 0.225 0.610 0.865 -0.367 RESID 242 (H): -2.586 0.214 1.033 -1.461 -0.223 0.240 RESID 243 (G): 6.459 ----- -0.676 2.965 ----- 0.470 RESID 244 (N): 0.884 -0.775 0.208 -1.438 -1.102 -0.433 RESID 245 (D): -3.449 -0.120 -0.163 -2.596 -0.496 -0.830 RESID 246 (W): 1.094 0.155 0.202 -2.096 1.233 -0.401 RESID 247 (A): -1.945 0.099 1.044 -0.001 0.110 -0.113 RESID 248 (T): 2.371 -0.291 -0.239 -0.198 -0.948 -0.149 RESID 249 (I): 0.253 -0.216 -0.858 0.943 0.953 -0.527 RESID 250 (G): -0.405 ----- 1.180 1.210 ----- 0.640 RESID 251 (A): -0.579 0.105 0.940 0.292 -0.728 0.082 RESID 252 (A): -1.254 0.004 -0.169 0.089 0.437 -0.079 RESID 253 (L): -0.036 0.123 -0.788 -0.969 1.649 -0.103 RESID 254 (G): 5.065 ----- -0.437 1.411 ----- 0.338 RESID 255 (R): -0.924 -0.334 -0.361 0.225 3.665 0.244 RESID 256 (S): -0.855 -0.387 -0.658 -0.767 0.513 0.175 RESID 257 (A): -7.209 -0.207 0.085 -0.312 -0.547 -0.111 RESID 258 (S): -1.634 -0.337 -0.711 0.029 -0.472 -0.235 RESID 259 (S): -1.266 -0.164 1.584 -0.563 0.667 0.309 RESID 260 (V): -2.659 0.133 0.263 -0.301 0.615 -0.062 RESID 261 (K): 1.971 -0.280 1.035 0.131 0.497 0.049 RESID 262 (D): -0.478 -0.115 -0.034 -0.239 -0.396 -0.116 RESID 263 (R): -0.131 -0.089 0.835 -1.510 -0.545 0.113 RESID 264 (C): -1.401 -0.491 0.395 3.288 0.254 0.316 RESID 265 (R): 1.826 -0.104 0.383 -0.070 -0.490 0.088 RESID 266 (L): 0.719 -0.103 0.231 -0.462 -0.968 -0.311 RESID 267 (M): -1.349 -0.269 1.487 1.792 0.607 -0.254 RESID 268 (K): -5.825 -0.291 0.227 1.010 -0.218 -0.423 RESID 269 (D): -1.790 -0.250 0.551 0.568 -0.921 -0.288 RESID 270 (T): 0.211 -0.213 ----- 0.523 -0.171 -0.257 RESID 271 (C): -1.746 -0.365 0.434 0.740 -1.012 -0.211 RESID 272 (N): -3.720 -0.021 0.664 0.393 -0.210 -0.035 RESID 273 (T): -0.723 0.142 0.256 -0.225 1.153 -0.522 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 52 Average Difference: 0.266 +/- 2.513 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 57 Average Difference: 0.135 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.695 ppm Count: 51 Average Difference: -0.257 +/- 0.652 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 53 Average Difference: -0.136 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 49 Average Difference: -0.027 +/- 0.977 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 52 Average Difference: -0.016 +/- 0.407 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 122.038 -1.097 RESID 221 (R): HA 4.161 4.161 4.618 -0.457 RESID 221 (R): C 176.038 176.038 176.416 -0.378 RESID 221 (R): CA 56.257 56.257 55.373 0.884 RESID 221 (R): CB 30.310 30.310 30.746 -0.436 RESID 221 (R): H 8.226 8.226 8.533 -0.307 RESID 222 (N): N 118.424 118.424 124.585 -6.161 RESID 222 (N): HA 4.566 4.566 4.655 -0.089 RESID 222 (N): C 174.960 174.960 174.533 0.427 RESID 222 (N): CA 53.207 53.207 53.394 -0.187 RESID 222 (N): CB 38.833 38.833 37.118 1.714 RESID 222 (N): H 8.273 8.273 8.939 -0.666 RESID 223 (H): N 119.384 119.384 118.859 0.525 RESID 223 (H): HA 4.603 4.603 4.670 -0.067 RESID 223 (H): C 174.450 174.450 176.444 -1.994 RESID 223 (H): CA 55.691 55.691 56.606 -0.915 RESID 223 (H): CB 29.526 29.526 32.025 -2.498 RESID 223 (H): H 8.325 8.325 8.293 0.032 RESID 224 (V): N 118.970 118.970 117.775 1.195 RESID 224 (V): HA 4.203 4.203 3.663 0.540 RESID 224 (V): C 176.317 176.317 176.246 0.071 RESID 224 (V): CA 61.706 61.706 64.579 -2.873 RESID 224 (V): CB 33.110 33.110 30.631 2.479 RESID 224 (V): H 8.049 8.049 7.961 0.088 RESID 225 (G): N 111.088 111.088 109.629 1.459 RESID 225 (G): C 174.612 174.612 174.336 0.276 RESID 225 (G): CA 44.748 44.748 45.353 -0.605 RESID 225 (G): H 8.389 8.389 8.024 0.365 RESID 226 (K): N 121.986 121.986 123.524 -1.538 RESID 226 (K): HA 4.269 4.269 4.393 -0.124 RESID 226 (K): C 176.694 176.694 175.582 1.112 RESID 226 (K): CA 56.709 56.709 55.944 0.765 RESID 226 (K): CB 32.877 32.877 32.710 0.167 RESID 226 (K): H 8.264 8.264 8.418 -0.154 RESID 227 (Y): N 124.429 124.429 118.917 5.512 RESID 227 (Y): HA 4.644 4.644 4.547 0.097 RESID 227 (Y): C 177.169 177.169 176.829 0.340 RESID 227 (Y): CA 57.487 57.487 57.570 -0.083 RESID 227 (Y): CB 39.092 39.092 39.030 0.062 RESID 227 (Y): H 8.690 8.690 7.924 0.766 RESID 228 (T): N 116.314 116.314 113.380 2.934 RESID 228 (T): HA 4.595 4.595 4.646 -0.051 RESID 228 (T): CA 59.910 59.910 58.387 1.523 RESID 228 (T): CB 68.384 68.384 69.654 -1.270 RESID 228 (T): H 8.940 8.940 8.088 0.852 RESID 229 (P): HA 4.173 4.173 4.302 -0.129 RESID 229 (P): C 179.618 179.618 178.063 1.555 RESID 229 (P): CA 65.953 65.953 65.037 0.916 RESID 229 (P): CB 31.560 31.560 31.745 -0.185 RESID 230 (E): N 117.353 117.353 119.094 -1.741 RESID 230 (E): HA 4.006 4.006 4.105 -0.099 RESID 230 (E): C 179.476 179.476 178.322 1.154 RESID 230 (E): CA 60.142 60.142 59.014 1.128 RESID 230 (E): CB 28.815 28.815 29.478 -0.663 RESID 230 (E): H 8.716 8.716 7.858 0.858 RESID 231 (E): N 121.999 121.999 118.766 3.233 RESID 231 (E): HA 3.881 3.881 4.114 -0.233 RESID 231 (E): C 178.668 178.668 179.353 -0.685 RESID 231 (E): CA 59.787 59.787 59.203 0.584 RESID 231 (E): CB 31.322 31.322 29.138 2.184 RESID 231 (E): H 7.915 7.915 7.764 0.151 RESID 232 (I): N 119.786 119.786 119.278 0.508 RESID 232 (I): HA 3.656 3.656 3.746 -0.090 RESID 232 (I): C 178.076 178.076 177.755 0.321 RESID 232 (I): CA 63.626 63.626 64.692 -1.066 RESID 232 (I): CB 36.254 36.254 37.792 -1.538 RESID 232 (I): H 8.244 8.244 7.658 0.586 RESID 233 (E): N 119.087 119.087 119.938 -0.851 RESID 233 (E): HA 3.971 3.971 3.919 0.052 RESID 233 (E): C 179.542 179.542 178.791 0.751 RESID 233 (E): CA 59.405 59.405 59.505 -0.100 RESID 233 (E): CB 29.069 29.069 29.538 -0.469 RESID 233 (E): H 7.809 7.809 8.005 -0.196 RESID 234 (K): N 120.353 120.353 120.242 0.111 RESID 234 (K): HA 4.100 4.100 4.125 -0.025 RESID 234 (K): C 178.477 178.477 178.919 -0.442 RESID 234 (K): CA 58.930 58.930 58.929 0.000 RESID 234 (K): CB 32.032 32.032 32.197 -0.165 RESID 234 (K): H 7.837 7.837 8.072 -0.235 RESID 235 (L): N 121.673 121.673 117.911 3.762 RESID 235 (L): HA 3.953 3.953 4.182 -0.229 RESID 235 (L): C 177.873 177.873 179.079 -1.206 RESID 235 (L): CA 58.508 58.508 58.339 0.169 RESID 235 (L): CB 41.722 41.722 41.555 0.167 RESID 235 (L): H 8.869 8.869 7.939 0.930 RESID 236 (K): N 117.579 117.579 119.226 -1.647 RESID 236 (K): HA 3.825 3.825 4.048 -0.223 RESID 236 (K): C 179.525 179.525 179.014 0.511 RESID 236 (K): CA 60.457 60.457 59.983 0.474 RESID 236 (K): CB 32.362 32.362 32.197 0.165 RESID 236 (K): H 7.983 7.983 7.956 0.027 RESID 237 (E): N 118.826 118.826 120.846 -2.020 RESID 237 (E): HA 4.001 4.001 4.118 -0.117 RESID 237 (E): C 179.829 179.829 178.946 0.883 RESID 237 (E): CA 59.141 59.141 58.869 0.272 RESID 237 (E): CB 29.644 29.644 29.319 0.325 RESID 237 (E): H 7.415 7.415 7.781 -0.366 RESID 238 (L): N 121.001 121.001 119.511 1.490 RESID 238 (L): HA 4.045 4.045 4.161 -0.116 RESID 238 (L): C 178.887 178.887 179.020 -0.133 RESID 238 (L): CA 57.609 57.609 57.796 -0.187 RESID 238 (L): CB 43.211 43.211 41.535 1.676 RESID 238 (L): H 8.869 8.869 8.336 0.533 RESID 239 (R): N 120.265 120.265 119.854 0.411 RESID 239 (R): HA 4.039 4.039 3.650 0.389 RESID 239 (R): C 179.553 179.553 178.420 1.133 RESID 239 (R): CA 58.350 58.350 59.640 -1.290 RESID 239 (R): CB 29.602 29.602 29.856 -0.254 RESID 239 (R): H 8.601 8.601 7.622 0.979 RESID 240 (I): N 120.732 120.732 117.304 3.428 RESID 240 (I): HA 3.636 3.636 3.748 -0.112 RESID 240 (I): C 177.912 177.912 177.638 0.274 RESID 240 (I): CA 64.634 64.634 63.985 0.649 RESID 240 (I): CB 37.720 37.720 37.741 -0.021 RESID 240 (I): H 7.318 7.318 7.472 -0.154 RESID 241 (K): N 118.054 118.054 118.492 -0.438 RESID 241 (K): HA 3.851 3.851 4.058 -0.207 RESID 241 (K): C 178.182 178.182 177.891 0.291 RESID 241 (K): CA 58.773 58.773 58.384 0.389 RESID 241 (K): CB 33.660 33.660 32.740 0.920 RESID 241 (K): H 7.278 7.278 7.408 -0.130 RESID 242 (H): N 112.806 112.806 115.174 -2.368 RESID 242 (H): HA 4.718 4.718 4.666 0.052 RESID 242 (H): C 176.603 176.603 176.039 0.564 RESID 242 (H): CA 55.771 55.771 56.666 -0.895 RESID 242 (H): CB 30.989 30.989 31.870 -0.881 RESID 242 (H): H 8.506 8.506 8.030 0.476 RESID 243 (G): N 112.851 112.851 109.875 2.976 RESID 243 (G): C 173.136 173.136 174.431 -1.295 RESID 243 (G): CA 47.430 47.430 47.026 0.404 RESID 243 (G): H 7.947 7.947 8.226 -0.279 RESID 244 (N): N 122.725 122.725 121.680 1.045 RESID 244 (N): HA 3.293 3.293 4.580 -1.287 RESID 244 (N): C 174.414 174.414 174.711 -0.297 RESID 244 (N): CA 50.881 50.881 52.521 -1.640 RESID 244 (N): CB 36.807 36.807 39.317 -2.510 RESID 244 (N): H 8.054 8.054 8.244 -0.190 RESID 245 (D): N 118.293 118.293 122.459 -4.166 RESID 245 (D): HA 4.502 4.502 4.614 -0.112 RESID 245 (D): C 175.971 175.971 176.287 -0.316 RESID 245 (D): CA 51.486 51.486 53.691 -2.205 RESID 245 (D): CB 38.080 38.080 39.905 -1.825 RESID 245 (D): H 7.120 7.120 7.632 -0.512 RESID 246 (W): N 124.302 124.302 125.575 -1.273 RESID 246 (W): HA 4.301 4.301 4.272 0.029 RESID 246 (W): C 178.225 178.225 177.414 0.811 RESID 246 (W): CA 58.571 58.571 59.675 -1.104 RESID 246 (W): CB 30.089 30.089 29.291 0.798 RESID 246 (W): H 7.354 7.354 8.094 -0.740 RESID 247 (A): N 119.132 119.132 122.067 -2.935 RESID 247 (A): HA 4.087 4.087 4.032 0.055 RESID 247 (A): C 180.701 180.701 179.185 1.516 RESID 247 (A): CA 55.270 55.270 55.588 -0.318 RESID 247 (A): CB 18.033 18.033 18.002 0.031 RESID 247 (A): H 8.549 8.549 8.229 0.320 RESID 248 (T): N 118.584 118.584 114.381 4.203 RESID 248 (T): HA 3.696 3.696 4.128 -0.432 RESID 248 (T): C 176.513 176.513 176.260 0.253 RESID 248 (T): CA 65.992 65.992 66.328 -0.336 RESID 248 (T): CB 67.443 67.443 68.579 -1.135 RESID 248 (T): H 7.273 7.273 7.678 -0.405 RESID 249 (I): N 122.044 122.044 122.514 -0.470 RESID 249 (I): HA 3.322 3.322 3.486 -0.164 RESID 249 (I): C 177.215 177.215 177.796 -0.581 RESID 249 (I): CA 66.362 66.362 65.277 1.085 RESID 249 (I): CB 38.484 38.484 37.516 0.968 RESID 249 (I): H 7.771 7.771 7.278 0.493 RESID 250 (G): N 106.132 106.132 106.470 -0.338 RESID 250 (G): C 176.626 176.626 175.464 1.162 RESID 250 (G): CA 48.401 48.401 47.169 1.232 RESID 250 (G): H 8.973 8.973 8.349 0.624 RESID 251 (A): N 123.692 123.692 124.262 -0.570 RESID 251 (A): HA 4.111 4.111 4.012 0.099 RESID 251 (A): C 180.241 180.241 179.308 0.933 RESID 251 (A): CA 55.050 55.050 54.718 0.332 RESID 251 (A): CB 17.749 17.749 18.453 -0.704 RESID 251 (A): H 7.895 7.895 7.720 0.175 RESID 252 (A): N 119.434 119.434 120.873 -1.439 RESID 252 (A): HA 4.120 4.120 4.135 -0.015 RESID 252 (A): C 179.120 179.120 179.278 -0.158 RESID 252 (A): CA 54.361 54.361 54.327 0.034 RESID 252 (A): CB 19.017 19.017 18.635 0.382 RESID 252 (A): H 7.479 7.479 7.608 -0.129 RESID 253 (L): N 116.101 116.101 117.959 -1.858 RESID 253 (L): HA 4.348 4.348 4.337 0.011 RESID 253 (L): C 177.095 177.095 178.629 -1.534 RESID 253 (L): CA 54.491 54.491 55.743 -1.252 RESID 253 (L): CB 44.174 44.174 42.575 1.599 RESID 253 (L): H 7.572 7.572 7.705 -0.133 RESID 254 (G): N 109.956 109.956 105.304 4.652 RESID 254 (G): C 174.170 174.170 174.465 -0.295 RESID 254 (G): CA 46.657 46.657 45.176 1.480 RESID 254 (G): H 8.062 8.062 7.758 0.304 RESID 255 (R): N 118.180 118.180 119.280 -1.100 RESID 255 (R): HA 4.624 4.624 4.774 -0.150 RESID 255 (R): C 175.364 175.364 175.635 -0.271 RESID 255 (R): CA 53.082 53.082 53.312 -0.230 RESID 255 (R): CB 36.367 36.367 32.889 3.478 RESID 255 (R): H 8.225 8.225 8.220 0.005 RESID 256 (S): N 116.617 116.617 116.674 -0.057 RESID 256 (S): HA 4.227 4.227 4.494 -0.267 RESID 256 (S): C 174.661 174.661 175.509 -0.848 RESID 256 (S): CA 57.506 57.506 58.252 -0.746 RESID 256 (S): CB 64.352 64.352 63.982 0.370 RESID 256 (S): H 8.651 8.651 8.651 0.000 RESID 257 (A): N 124.414 124.414 130.744 -6.330 RESID 257 (A): HA 3.943 3.943 4.166 -0.223 RESID 257 (A): C 179.474 179.474 179.472 0.002 RESID 257 (A): CA 55.005 55.005 54.833 0.172 RESID 257 (A): CB 18.257 18.257 18.737 -0.480 RESID 257 (A): H 8.824 8.824 8.966 -0.142 RESID 258 (S): N 110.584 110.584 114.564 -3.980 RESID 258 (S): HA 3.806 3.806 4.171 -0.365 RESID 258 (S): C 175.928 175.928 176.588 -0.660 RESID 258 (S): CA 61.159 61.159 61.192 -0.033 RESID 258 (S): CB 62.312 62.312 62.744 -0.432 RESID 258 (S): H 8.195 8.195 8.568 -0.373 RESID 259 (S): N 116.998 116.998 117.584 -0.586 RESID 259 (S): HA 4.138 4.138 4.273 -0.135 RESID 259 (S): C 177.886 177.886 176.698 1.188 RESID 259 (S): CA 60.594 60.594 61.697 -1.103 RESID 259 (S): CB 63.387 63.387 62.842 0.545 RESID 259 (S): H 7.720 7.720 8.123 -0.403 RESID 260 (V): N 117.259 117.259 118.335 -1.076 RESID 260 (V): HA 3.832 3.832 3.851 -0.019 RESID 260 (V): C 177.318 177.318 176.888 0.430 RESID 260 (V): CA 65.446 65.446 65.246 0.200 RESID 260 (V): CB 31.553 31.553 31.317 0.236 RESID 260 (V): H 7.777 7.777 7.690 0.087 RESID 261 (K): N 122.802 122.802 120.641 2.161 RESID 261 (K): HA 2.098 2.098 2.185 -0.087 RESID 261 (K): C 178.900 178.900 178.022 0.878 RESID 261 (K): CA 59.512 59.512 59.117 0.395 RESID 261 (K): CB 31.981 31.981 31.458 0.523 RESID 261 (K): H 7.665 7.665 7.569 0.096 RESID 262 (D): N 118.174 118.174 118.472 -0.298 RESID 262 (D): HA 4.117 4.117 4.324 -0.207 RESID 262 (D): C 178.460 178.460 178.798 -0.338 RESID 262 (D): CA 56.963 56.963 56.859 0.104 RESID 262 (D): CB 40.445 40.445 40.373 0.072 RESID 262 (D): H 7.713 7.713 7.884 -0.171 RESID 263 (R): N 119.771 119.771 121.331 -1.560 RESID 263 (R): HA 3.955 3.955 4.095 -0.140 RESID 263 (R): C 179.188 179.188 178.245 0.943 RESID 263 (R): CA 56.855 56.855 58.622 -1.767 RESID 263 (R): CB 29.013 29.013 29.679 -0.666 RESID 263 (R): H 8.010 8.010 7.930 0.080 RESID 264 (C): N 116.472 116.472 117.467 -0.995 RESID 264 (C): HA 4.178 4.178 4.505 -0.327 RESID 264 (C): C 176.746 176.746 176.413 0.333 RESID 264 (C): CA 63.130 63.130 59.887 3.243 RESID 264 (C): CB 27.294 27.294 26.791 0.503 RESID 264 (C): H 7.987 7.987 7.720 0.267 RESID 265 (R): N 121.561 121.561 120.338 1.223 RESID 265 (R): HA 4.008 4.008 4.160 -0.152 RESID 265 (R): C 177.611 177.611 178.902 -1.291 RESID 265 (R): CA 58.705 58.705 59.507 -0.802 RESID 265 (R): CB 29.649 29.649 30.115 -0.466 RESID 265 (R): H 7.613 7.613 7.624 -0.011 RESID 266 (L): N 118.172 118.172 119.705 -1.533 RESID 266 (L): HA 4.151 4.151 4.104 0.047 RESID 266 (L): C 177.987 177.987 178.953 -0.966 RESID 266 (L): CA 55.784 55.784 57.531 -1.747 RESID 266 (L): CB 42.058 42.058 42.454 -0.396 RESID 266 (L): H 7.448 7.448 7.985 -0.537 RESID 267 (M): N 118.663 118.663 118.863 -0.200 RESID 267 (M): HA 4.260 4.260 4.453 -0.193 RESID 267 (M): C 176.117 176.117 174.286 1.831 RESID 267 (M): CA 56.508 56.508 54.366 2.142 RESID 267 (M): CB 33.128 33.128 31.290 1.838 RESID 267 (M): H 7.533 7.533 7.621 -0.088 RESID 268 (K): N 121.144 121.144 125.256 -4.112 RESID 268 (K): HA 4.193 4.193 4.475 -0.282 RESID 268 (K): C 176.567 176.567 176.325 0.242 RESID 268 (K): CA 56.833 56.833 56.063 0.770 RESID 268 (K): CB 32.668 32.668 32.263 0.405 RESID 268 (K): H 7.916 7.916 7.477 0.439 RESID 269 (D): N 120.926 120.926 126.059 -5.133 RESID 269 (D): HA 4.581 4.581 4.556 0.025 RESID 269 (D): C 176.667 176.667 176.612 0.055 RESID 269 (D): CA 54.651 54.651 54.319 0.332 RESID 269 (D): CB 41.107 41.107 41.425 -0.318 RESID 269 (D): H 8.283 8.283 8.412 -0.129 RESID 270 (T): N 113.294 113.294 120.344 -7.050 RESID 270 (T): HA 4.288 4.288 4.550 -0.262 RESID 270 (T): CA 62.027 62.027 61.718 0.310 RESID 270 (T): CB 69.710 69.710 67.426 2.284 RESID 270 (T): H 7.980 7.980 8.584 -0.604 RESID 271 (C): N 120.933 120.933 122.690 -1.757 RESID 271 (C): HA 4.434 4.434 4.305 0.129 RESID 271 (C): C 174.322 174.322 174.973 -0.651 RESID 271 (C): CA 58.750 58.750 60.071 -1.321 RESID 271 (C): CB 27.795 27.795 27.733 0.062 RESID 271 (C): H 8.265 8.265 7.925 0.340 RESID 272 (N): N 121.377 121.377 120.863 0.514 RESID 272 (N): HA 4.760 4.760 4.619 0.141 RESID 272 (N): C 175.301 175.301 174.378 0.923 RESID 272 (N): CA 53.361 53.361 53.418 -0.057 RESID 272 (N): CB 38.863 38.863 38.205 0.658 RESID 272 (N): H 8.464 8.464 8.198 0.266 RESID 273 (T): N 113.682 113.682 116.263 -2.581 RESID 273 (T): HA 4.292 4.292 4.103 0.189 RESID 273 (T): C 174.231 174.231 173.540 0.691 RESID 273 (T): CA 61.759 61.759 63.521 -1.762 RESID 273 (T): CB 69.779 69.779 67.530 2.249 RESID 273 (T): H 8.067 8.067 8.469 -0.402 N HA C CA CB H RESID 222 (N): -6.161 -0.089 0.427 -0.187 1.714 -0.666 RESID 223 (H): 0.525 -0.067 -1.994 -0.915 -2.498 0.032 RESID 224 (V): 1.195 0.540 0.071 -2.873 2.479 0.088 RESID 225 (G): 1.459 ----- 0.276 -0.605 ----- 0.365 RESID 226 (K): -1.538 -0.124 1.112 0.765 0.167 -0.154 RESID 227 (Y): 5.512 0.097 0.340 -0.083 0.062 0.766 RESID 228 (T): 2.934 -0.051 ----- 1.523 -1.270 0.852 RESID 229 (P): ----- -0.129 1.555 0.916 -0.185 ----- RESID 230 (E): -1.741 -0.099 1.154 1.128 -0.663 0.858 RESID 231 (E): 3.233 -0.233 -0.685 0.584 2.184 0.151 RESID 232 (I): 0.508 -0.090 0.321 -1.066 -1.538 0.586 RESID 233 (E): -0.851 0.052 0.751 -0.100 -0.469 -0.196 RESID 234 (K): 0.111 -0.025 -0.442 0.000 -0.165 -0.235 RESID 235 (L): 3.762 -0.229 -1.206 0.169 0.167 0.930 RESID 236 (K): -1.647 -0.223 0.511 0.474 0.165 0.027 RESID 237 (E): -2.020 -0.117 0.883 0.272 0.325 -0.366 RESID 238 (L): 1.490 -0.116 -0.133 -0.187 1.676 0.533 RESID 239 (R): 0.411 0.389 1.133 -1.290 -0.254 0.979 RESID 240 (I): 3.428 -0.112 0.274 0.649 -0.021 -0.154 RESID 241 (K): -0.438 -0.207 0.291 0.389 0.920 -0.130 RESID 242 (H): -2.368 0.052 0.564 -0.895 -0.881 0.476 RESID 243 (G): 2.976 ----- -1.295 0.404 ----- -0.279 RESID 244 (N): 1.045 -1.287 -0.297 -1.640 -2.510 -0.190 RESID 245 (D): -4.166 -0.112 -0.316 -2.205 -1.825 -0.512 RESID 246 (W): -1.273 0.029 0.811 -1.104 0.798 -0.740 RESID 247 (A): -2.935 0.055 1.516 -0.318 0.031 0.320 RESID 248 (T): 4.203 -0.432 0.253 -0.336 -1.135 -0.405 RESID 249 (I): -0.470 -0.164 -0.581 1.085 0.968 0.493 RESID 250 (G): -0.338 ----- 1.162 1.232 ----- 0.624 RESID 251 (A): -0.570 0.099 0.933 0.332 -0.704 0.175 RESID 252 (A): -1.439 -0.015 -0.158 0.034 0.382 -0.129 RESID 253 (L): -1.858 0.011 -1.534 -1.252 1.599 -0.133 RESID 254 (G): 4.652 ----- -0.295 1.480 ----- 0.304 RESID 255 (R): -1.100 -0.150 -0.271 -0.230 3.478 0.005 RESID 256 (S): -0.057 -0.267 -0.848 -0.746 0.370 0.000 RESID 257 (A): -6.330 -0.223 0.002 0.172 -0.480 -0.142 RESID 258 (S): -3.980 -0.365 -0.660 -0.033 -0.432 -0.373 RESID 259 (S): -0.586 -0.135 1.188 -1.103 0.545 -0.403 RESID 260 (V): -1.076 -0.019 0.430 0.200 0.236 0.087 RESID 261 (K): 2.161 -0.087 0.878 0.395 0.523 0.096 RESID 262 (D): -0.298 -0.207 -0.338 0.104 0.072 -0.171 RESID 263 (R): -1.560 -0.140 0.943 -1.767 -0.666 0.080 RESID 264 (C): -0.995 -0.327 0.333 3.243 0.503 0.267 RESID 265 (R): 1.223 -0.152 -1.291 -0.802 -0.466 -0.011 RESID 266 (L): -1.533 0.047 -0.966 -1.747 -0.396 -0.537 RESID 267 (M): -0.200 -0.193 1.831 2.142 1.838 -0.088 RESID 268 (K): -4.112 -0.282 0.242 0.770 0.405 0.439 RESID 269 (D): -5.133 0.025 0.055 0.332 -0.318 -0.129 RESID 270 (T): -7.050 -0.262 ----- 0.310 2.284 -0.604 RESID 271 (C): -1.757 0.129 -0.651 -1.321 0.062 0.340 RESID 272 (N): 0.514 0.141 0.923 -0.057 0.658 0.266 RESID 273 (T): -2.581 0.189 0.691 -1.762 2.249 -0.402 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 52 Average Difference: 0.537 +/- 2.735 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 57 Average Difference: 0.081 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 51 Average Difference: -0.147 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 53 Average Difference: 0.087 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 49 Average Difference: -0.195 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 52 Average Difference: -0.052 +/- 0.425 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 221 (R): N 120.941 120.941 122.037 -1.096 RESID 221 (R): HA 4.161 4.161 4.625 -0.464 RESID 221 (R): C 176.038 176.038 175.671 0.367 RESID 221 (R): CA 56.257 56.257 55.596 0.661 RESID 221 (R): CB 30.310 30.310 30.555 -0.245 RESID 221 (R): H 8.226 8.226 8.165 0.061 RESID 222 (N): N 118.424 118.424 123.603 -5.179 RESID 222 (N): HA 4.566 4.566 4.754 -0.188 RESID 222 (N): C 174.960 174.960 174.613 0.347 RESID 222 (N): CA 53.207 53.207 53.157 0.050 RESID 222 (N): CB 38.833 38.833 38.634 0.199 RESID 222 (N): H 8.273 8.273 8.602 -0.329 RESID 223 (H): N 119.384 119.384 122.671 -3.287 RESID 223 (H): HA 4.603 4.603 4.750 -0.147 RESID 223 (H): C 174.450 174.450 174.261 0.189 RESID 223 (H): CA 55.691 55.691 55.585 0.106 RESID 223 (H): CB 29.526 29.526 31.932 -2.406 RESID 223 (H): H 8.325 8.325 8.476 -0.151 RESID 224 (V): N 118.970 118.970 125.287 -6.317 RESID 224 (V): HA 4.203 4.203 3.948 0.255 RESID 224 (V): C 176.317 176.317 176.542 -0.225 RESID 224 (V): CA 61.706 61.706 63.456 -1.750 RESID 224 (V): CB 33.110 33.110 32.018 1.092 RESID 224 (V): H 8.049 8.049 8.430 -0.381 RESID 225 (G): N 111.088 111.088 115.499 -4.411 RESID 225 (G): C 174.612 174.612 174.103 0.509 RESID 225 (G): CA 44.748 44.748 44.828 -0.080 RESID 225 (G): H 8.389 8.389 8.625 -0.236 RESID 226 (K): N 121.986 121.986 124.744 -2.758 RESID 226 (K): HA 4.269 4.269 4.602 -0.333 RESID 226 (K): C 176.694 176.694 175.517 1.177 RESID 226 (K): CA 56.709 56.709 55.329 1.380 RESID 226 (K): CB 32.877 32.877 32.355 0.522 RESID 226 (K): H 8.264 8.264 8.209 0.055 RESID 227 (Y): N 124.429 124.429 127.410 -2.981 RESID 227 (Y): HA 4.644 4.644 5.169 -0.525 RESID 227 (Y): C 177.169 177.169 176.544 0.625 RESID 227 (Y): CA 57.487 57.487 56.766 0.721 RESID 227 (Y): CB 39.092 39.092 40.838 -1.746 RESID 227 (Y): H 8.690 8.690 8.771 -0.081 RESID 228 (T): N 116.314 116.314 117.990 -1.676 RESID 228 (T): HA 4.595 4.595 4.666 -0.071 RESID 228 (T): CA 59.910 59.910 59.818 0.092 RESID 228 (T): CB 68.384 68.384 69.178 -0.794 RESID 228 (T): H 8.940 8.940 8.736 0.204 RESID 229 (P): HA 4.173 4.173 4.257 -0.084 RESID 229 (P): C 179.618 179.618 178.690 0.928 RESID 229 (P): CA 65.953 65.953 65.158 0.795 RESID 229 (P): CB 31.560 31.560 31.653 -0.093 RESID 230 (E): N 117.353 117.353 118.411 -1.058 RESID 230 (E): HA 4.006 4.006 4.051 -0.045 RESID 230 (E): C 179.476 179.476 178.703 0.773 RESID 230 (E): CA 60.142 60.142 59.254 0.888 RESID 230 (E): CB 28.815 28.815 28.550 0.265 RESID 230 (E): H 8.716 8.716 8.951 -0.235 RESID 231 (E): N 121.999 121.999 119.509 2.490 RESID 231 (E): HA 3.881 3.881 4.177 -0.296 RESID 231 (E): C 178.668 178.668 179.190 -0.522 RESID 231 (E): CA 59.787 59.787 59.021 0.766 RESID 231 (E): CB 31.322 31.322 29.449 1.873 RESID 231 (E): H 7.915 7.915 7.961 -0.046 RESID 232 (I): N 119.786 119.786 120.481 -0.695 RESID 232 (I): HA 3.656 3.656 3.795 -0.139 RESID 232 (I): C 178.076 178.076 177.704 0.372 RESID 232 (I): CA 63.626 63.626 64.780 -1.154 RESID 232 (I): CB 36.254 36.254 37.864 -1.610 RESID 232 (I): H 8.244 8.244 7.375 0.869 RESID 233 (E): N 119.087 119.087 119.691 -0.604 RESID 233 (E): HA 3.971 3.971 3.871 0.100 RESID 233 (E): C 179.542 179.542 178.689 0.853 RESID 233 (E): CA 59.405 59.405 59.744 -0.339 RESID 233 (E): CB 29.069 29.069 29.590 -0.521 RESID 233 (E): H 7.809 7.809 7.867 -0.058 RESID 234 (K): N 120.353 120.353 119.847 0.506 RESID 234 (K): HA 4.100 4.100 4.149 -0.049 RESID 234 (K): C 178.477 178.477 179.018 -0.541 RESID 234 (K): CA 58.930 58.930 58.752 0.178 RESID 234 (K): CB 32.032 32.032 32.177 -0.145 RESID 234 (K): H 7.837 7.837 7.904 -0.067 RESID 235 (L): N 121.673 121.673 118.515 3.158 RESID 235 (L): HA 3.953 3.953 4.183 -0.230 RESID 235 (L): C 177.873 177.873 178.917 -1.044 RESID 235 (L): CA 58.508 58.508 58.477 0.031 RESID 235 (L): CB 41.722 41.722 41.593 0.129 RESID 235 (L): H 8.869 8.869 7.946 0.923 RESID 236 (K): N 117.579 117.579 119.284 -1.705 RESID 236 (K): HA 3.825 3.825 4.024 -0.199 RESID 236 (K): C 179.525 179.525 178.972 0.553 RESID 236 (K): CA 60.457 60.457 59.980 0.477 RESID 236 (K): CB 32.362 32.362 32.126 0.236 RESID 236 (K): H 7.983 7.983 8.003 -0.020 RESID 237 (E): N 118.826 118.826 120.666 -1.840 RESID 237 (E): HA 4.001 4.001 4.104 -0.103 RESID 237 (E): C 179.829 179.829 178.927 0.902 RESID 237 (E): CA 59.141 59.141 58.951 0.190 RESID 237 (E): CB 29.644 29.644 29.191 0.453 RESID 237 (E): H 7.415 7.415 7.869 -0.454 RESID 238 (L): N 121.001 121.001 119.167 1.834 RESID 238 (L): HA 4.045 4.045 4.141 -0.096 RESID 238 (L): C 178.887 178.887 179.312 -0.425 RESID 238 (L): CA 57.609 57.609 57.707 -0.098 RESID 238 (L): CB 43.211 43.211 41.662 1.549 RESID 238 (L): H 8.869 8.869 8.277 0.592 RESID 239 (R): N 120.265 120.265 119.251 1.014 RESID 239 (R): HA 4.039 4.039 3.856 0.183 RESID 239 (R): C 179.553 179.553 178.898 0.655 RESID 239 (R): CA 58.350 58.350 59.253 -0.903 RESID 239 (R): CB 29.602 29.602 30.058 -0.456 RESID 239 (R): H 8.601 8.601 7.780 0.821 RESID 240 (I): N 120.732 120.732 118.414 2.318 RESID 240 (I): HA 3.636 3.636 3.871 -0.235 RESID 240 (I): C 177.912 177.912 177.333 0.579 RESID 240 (I): CA 64.634 64.634 64.157 0.477 RESID 240 (I): CB 37.720 37.720 37.969 -0.249 RESID 240 (I): H 7.318 7.318 7.840 -0.522 RESID 241 (K): N 118.054 118.054 117.283 0.771 RESID 241 (K): HA 3.851 3.851 4.171 -0.320 RESID 241 (K): C 178.182 178.182 177.383 0.799 RESID 241 (K): CA 58.773 58.773 57.763 1.010 RESID 241 (K): CB 33.660 33.660 32.435 1.225 RESID 241 (K): H 7.278 7.278 7.586 -0.308 RESID 242 (H): N 112.806 112.806 114.137 -1.331 RESID 242 (H): HA 4.718 4.718 4.673 0.045 RESID 242 (H): C 176.603 176.603 176.003 0.600 RESID 242 (H): CA 55.771 55.771 57.124 -1.353 RESID 242 (H): CB 30.989 30.989 32.989 -2.000 RESID 242 (H): H 8.506 8.506 7.870 0.636 RESID 243 (G): N 112.851 112.851 108.120 4.731 RESID 243 (G): C 173.136 173.136 172.905 0.231 RESID 243 (G): CA 47.430 47.430 45.365 2.065 RESID 243 (G): H 7.947 7.947 8.335 -0.388 RESID 244 (N): N 122.725 122.725 121.534 1.191 RESID 244 (N): HA 3.293 3.293 4.293 -1.000 RESID 244 (N): C 174.414 174.414 173.876 0.538 RESID 244 (N): CA 50.881 50.881 52.353 -1.472 RESID 244 (N): CB 36.807 36.807 40.213 -3.406 RESID 244 (N): H 8.054 8.054 8.322 -0.268 RESID 245 (D): N 118.293 118.293 123.619 -5.326 RESID 245 (D): HA 4.502 4.502 4.634 -0.132 RESID 245 (D): C 175.971 175.971 176.471 -0.500 RESID 245 (D): CA 51.486 51.486 54.423 -2.937 RESID 245 (D): CB 38.080 38.080 38.893 -0.813 RESID 245 (D): H 7.120 7.120 8.180 -1.060 RESID 246 (W): N 124.302 124.302 122.399 1.903 RESID 246 (W): HA 4.301 4.301 4.146 0.155 RESID 246 (W): C 178.225 178.225 178.004 0.221 RESID 246 (W): CA 58.571 58.571 60.433 -1.862 RESID 246 (W): CB 30.089 30.089 28.934 1.155 RESID 246 (W): H 7.354 7.354 7.885 -0.531 RESID 247 (A): N 119.132 119.132 120.746 -1.614 RESID 247 (A): HA 4.087 4.087 4.051 0.036 RESID 247 (A): C 180.701 180.701 179.458 1.243 RESID 247 (A): CA 55.270 55.270 55.345 -0.075 RESID 247 (A): CB 18.033 18.033 17.959 0.074 RESID 247 (A): H 8.549 8.549 8.680 -0.131 RESID 248 (T): N 118.584 118.584 115.902 2.682 RESID 248 (T): HA 3.696 3.696 3.954 -0.258 RESID 248 (T): C 176.513 176.513 176.706 -0.193 RESID 248 (T): CA 65.992 65.992 65.848 0.144 RESID 248 (T): CB 67.443 67.443 68.423 -0.980 RESID 248 (T): H 7.273 7.273 7.723 -0.450 RESID 249 (I): N 122.044 122.044 122.165 -0.121 RESID 249 (I): HA 3.322 3.322 3.565 -0.243 RESID 249 (I): C 177.215 177.215 177.937 -0.722 RESID 249 (I): CA 66.362 66.362 65.434 0.928 RESID 249 (I): CB 38.484 38.484 37.688 0.796 RESID 249 (I): H 7.771 7.771 8.012 -0.241 RESID 250 (G): N 106.132 106.132 106.777 -0.645 RESID 250 (G): C 176.626 176.626 175.405 1.221 RESID 250 (G): CA 48.401 48.401 47.229 1.172 RESID 250 (G): H 8.973 8.973 8.297 0.676 RESID 251 (A): N 123.692 123.692 124.362 -0.670 RESID 251 (A): HA 4.111 4.111 4.026 0.085 RESID 251 (A): C 180.241 180.241 179.449 0.792 RESID 251 (A): CA 55.050 55.050 54.701 0.349 RESID 251 (A): CB 17.749 17.749 18.476 -0.727 RESID 251 (A): H 7.895 7.895 7.852 0.043 RESID 252 (A): N 119.434 119.434 121.274 -1.840 RESID 252 (A): HA 4.120 4.120 4.083 0.037 RESID 252 (A): C 179.120 179.120 179.399 -0.279 RESID 252 (A): CA 54.361 54.361 54.460 -0.099 RESID 252 (A): CB 19.017 19.017 18.593 0.424 RESID 252 (A): H 7.479 7.479 7.612 -0.133 RESID 253 (L): N 116.101 116.101 115.887 0.214 RESID 253 (L): HA 4.348 4.348 4.191 0.157 RESID 253 (L): C 177.095 177.095 177.779 -0.684 RESID 253 (L): CA 54.491 54.491 55.433 -0.942 RESID 253 (L): CB 44.174 44.174 42.591 1.583 RESID 253 (L): H 7.572 7.572 7.711 -0.139 RESID 254 (G): N 109.956 109.956 105.032 4.924 RESID 254 (G): C 174.170 174.170 174.665 -0.495 RESID 254 (G): CA 46.657 46.657 45.318 1.339 RESID 254 (G): H 8.062 8.062 7.725 0.337 RESID 255 (R): N 118.180 118.180 119.319 -1.139 RESID 255 (R): HA 4.624 4.624 4.879 -0.255 RESID 255 (R): C 175.364 175.364 175.708 -0.344 RESID 255 (R): CA 53.082 53.082 52.822 0.260 RESID 255 (R): CB 36.367 36.367 32.347 4.020 RESID 255 (R): H 8.225 8.225 8.097 0.128 RESID 256 (S): N 116.617 116.617 116.547 0.070 RESID 256 (S): HA 4.227 4.227 4.577 -0.350 RESID 256 (S): C 174.661 174.661 175.066 -0.405 RESID 256 (S): CA 57.506 57.506 58.632 -1.126 RESID 256 (S): CB 64.352 64.352 64.249 0.103 RESID 256 (S): H 8.651 8.651 8.639 0.012 RESID 257 (A): N 124.414 124.414 128.185 -3.771 RESID 257 (A): HA 3.943 3.943 4.261 -0.318 RESID 257 (A): C 179.474 179.474 179.827 -0.353 RESID 257 (A): CA 55.005 55.005 54.794 0.211 RESID 257 (A): CB 18.257 18.257 18.844 -0.587 RESID 257 (A): H 8.824 8.824 8.778 0.046 RESID 258 (S): N 110.584 110.584 114.611 -4.027 RESID 258 (S): HA 3.806 3.806 4.136 -0.330 RESID 258 (S): C 175.928 175.928 176.519 -0.591 RESID 258 (S): CA 61.159 61.159 61.414 -0.255 RESID 258 (S): CB 62.312 62.312 62.555 -0.243 RESID 258 (S): H 8.195 8.195 8.403 -0.208 RESID 259 (S): N 116.998 116.998 117.236 -0.238 RESID 259 (S): HA 4.138 4.138 4.176 -0.038 RESID 259 (S): C 177.886 177.886 176.439 1.447 RESID 259 (S): CA 60.594 60.594 61.179 -0.585 RESID 259 (S): CB 63.387 63.387 62.503 0.884 RESID 259 (S): H 7.720 7.720 8.304 -0.584 RESID 260 (V): N 117.259 117.259 119.762 -2.503 RESID 260 (V): HA 3.832 3.832 3.749 0.083 RESID 260 (V): C 177.318 177.318 177.231 0.087 RESID 260 (V): CA 65.446 65.446 65.360 0.086 RESID 260 (V): CB 31.553 31.553 31.340 0.213 RESID 260 (V): H 7.777 7.777 7.372 0.405 RESID 261 (K): N 122.802 122.802 120.623 2.179 RESID 261 (K): HA 2.098 2.098 2.771 -0.673 RESID 261 (K): C 178.900 178.900 177.890 1.010 RESID 261 (K): CA 59.512 59.512 59.485 0.027 RESID 261 (K): CB 31.981 31.981 31.524 0.457 RESID 261 (K): H 7.665 7.665 7.622 0.043 RESID 262 (D): N 118.174 118.174 118.781 -0.607 RESID 262 (D): HA 4.117 4.117 4.204 -0.087 RESID 262 (D): C 178.460 178.460 178.408 0.052 RESID 262 (D): CA 56.963 56.963 57.166 -0.203 RESID 262 (D): CB 40.445 40.445 40.762 -0.317 RESID 262 (D): H 7.713 7.713 7.872 -0.159 RESID 263 (R): N 119.771 119.771 119.851 -0.080 RESID 263 (R): HA 3.955 3.955 4.027 -0.072 RESID 263 (R): C 179.188 179.188 178.478 0.710 RESID 263 (R): CA 56.855 56.855 58.457 -1.602 RESID 263 (R): CB 29.013 29.013 29.549 -0.536 RESID 263 (R): H 8.010 8.010 7.629 0.381 RESID 264 (C): N 116.472 116.472 118.065 -1.593 RESID 264 (C): HA 4.178 4.178 4.289 -0.111 RESID 264 (C): C 176.746 176.746 176.470 0.276 RESID 264 (C): CA 63.130 63.130 62.155 0.975 RESID 264 (C): CB 27.294 27.294 27.586 -0.292 RESID 264 (C): H 7.987 7.987 7.931 0.056 RESID 265 (R): N 121.561 121.561 121.218 0.343 RESID 265 (R): HA 4.008 4.008 4.098 -0.090 RESID 265 (R): C 177.611 177.611 177.911 -0.300 RESID 265 (R): CA 58.705 58.705 58.508 0.197 RESID 265 (R): CB 29.649 29.649 29.980 -0.331 RESID 265 (R): H 7.613 7.613 7.715 -0.102 RESID 266 (L): N 118.172 118.172 114.044 4.128 RESID 266 (L): HA 4.151 4.151 4.349 -0.198 RESID 266 (L): C 177.987 177.987 178.241 -0.254 RESID 266 (L): CA 55.784 55.784 56.968 -1.185 RESID 266 (L): CB 42.058 42.058 41.962 0.096 RESID 266 (L): H 7.448 7.448 7.851 -0.403 RESID 267 (M): N 118.663 118.663 120.238 -1.575 RESID 267 (M): HA 4.260 4.260 4.579 -0.319 RESID 267 (M): C 176.117 176.117 174.783 1.334 RESID 267 (M): CA 56.508 56.508 54.274 2.234 RESID 267 (M): CB 33.128 33.128 30.683 2.445 RESID 267 (M): H 7.533 7.533 7.704 -0.171 RESID 268 (K): N 121.144 121.144 124.524 -3.380 RESID 268 (K): HA 4.193 4.193 4.635 -0.442 RESID 268 (K): C 176.567 176.567 176.084 0.483 RESID 268 (K): CA 56.833 56.833 54.653 2.180 RESID 268 (K): CB 32.668 32.668 31.924 0.744 RESID 268 (K): H 7.916 7.916 7.692 0.224 RESID 269 (D): N 120.926 120.926 123.287 -2.361 RESID 269 (D): HA 4.581 4.581 4.566 0.015 RESID 269 (D): C 176.667 176.667 176.301 0.366 RESID 269 (D): CA 54.651 54.651 53.596 1.055 RESID 269 (D): CB 41.107 41.107 42.876 -1.769 RESID 269 (D): H 8.283 8.283 8.217 0.066 RESID 270 (T): N 113.294 113.294 116.441 -3.147 RESID 270 (T): HA 4.288 4.288 4.221 0.067 RESID 270 (T): CA 62.027 62.027 63.657 -1.630 RESID 270 (T): CB 69.710 69.710 68.627 1.083 RESID 270 (T): H 7.980 7.980 8.496 -0.516 RESID 271 (C): N 120.933 120.933 119.462 1.471 RESID 271 (C): HA 4.434 4.434 4.130 0.304 RESID 271 (C): C 174.322 174.322 173.450 0.872 RESID 271 (C): CA 58.750 58.750 60.182 -1.432 RESID 271 (C): CB 27.795 27.795 26.075 1.720 RESID 271 (C): H 8.265 8.265 8.729 -0.464 RESID 272 (N): N 121.377 121.377 119.196 2.181 RESID 272 (N): HA 4.760 4.760 5.015 -0.255 RESID 272 (N): C 175.301 175.301 174.602 0.699 RESID 272 (N): CA 53.361 53.361 53.086 0.275 RESID 272 (N): CB 38.863 38.863 40.315 -1.452 RESID 272 (N): H 8.464 8.464 8.024 0.440 RESID 273 (T): N 113.682 113.682 117.834 -4.152 RESID 273 (T): HA 4.292 4.292 4.177 0.115 RESID 273 (T): C 174.231 174.231 175.752 -1.521 RESID 273 (T): CA 61.759 61.759 64.965 -3.206 RESID 273 (T): CB 69.779 69.779 69.247 0.532 RESID 273 (T): H 8.067 8.067 8.403 -0.336 N HA C CA CB H RESID 222 (N): -5.179 -0.188 0.347 0.050 0.199 -0.329 RESID 223 (H): -3.287 -0.147 0.189 0.106 -2.406 -0.151 RESID 224 (V): -6.317 0.255 -0.225 -1.750 1.092 -0.381 RESID 225 (G): -4.411 ----- 0.509 -0.080 ----- -0.236 RESID 226 (K): -2.758 -0.333 1.177 1.380 0.522 0.055 RESID 227 (Y): -2.981 -0.525 0.625 0.721 -1.746 -0.081 RESID 228 (T): -1.676 -0.071 ----- 0.092 -0.794 0.204 RESID 229 (P): ----- -0.084 0.928 0.795 -0.093 ----- RESID 230 (E): -1.058 -0.045 0.773 0.888 0.265 -0.235 RESID 231 (E): 2.490 -0.296 -0.522 0.766 1.873 -0.046 RESID 232 (I): -0.695 -0.139 0.372 -1.154 -1.610 0.869 RESID 233 (E): -0.604 0.100 0.853 -0.339 -0.521 -0.058 RESID 234 (K): 0.506 -0.049 -0.541 0.178 -0.145 -0.067 RESID 235 (L): 3.158 -0.230 -1.044 0.031 0.129 0.923 RESID 236 (K): -1.705 -0.199 0.553 0.477 0.236 -0.020 RESID 237 (E): -1.840 -0.103 0.902 0.190 0.453 -0.454 RESID 238 (L): 1.834 -0.096 -0.425 -0.098 1.549 0.592 RESID 239 (R): 1.014 0.183 0.655 -0.903 -0.456 0.821 RESID 240 (I): 2.318 -0.235 0.579 0.477 -0.249 -0.522 RESID 241 (K): 0.771 -0.320 0.799 1.010 1.225 -0.308 RESID 242 (H): -1.331 0.045 0.600 -1.353 -2.000 0.636 RESID 243 (G): 4.731 ----- 0.231 2.065 ----- -0.388 RESID 244 (N): 1.191 -1.000 0.538 -1.472 -3.406 -0.268 RESID 245 (D): -5.326 -0.132 -0.500 -2.937 -0.813 -1.060 RESID 246 (W): 1.903 0.155 0.221 -1.862 1.155 -0.531 RESID 247 (A): -1.614 0.036 1.243 -0.075 0.074 -0.131 RESID 248 (T): 2.682 -0.258 -0.193 0.144 -0.980 -0.450 RESID 249 (I): -0.121 -0.243 -0.722 0.928 0.796 -0.241 RESID 250 (G): -0.645 ----- 1.221 1.172 ----- 0.676 RESID 251 (A): -0.670 0.085 0.792 0.349 -0.727 0.043 RESID 252 (A): -1.840 0.037 -0.279 -0.099 0.424 -0.133 RESID 253 (L): 0.214 0.157 -0.684 -0.942 1.583 -0.139 RESID 254 (G): 4.924 ----- -0.495 1.339 ----- 0.337 RESID 255 (R): -1.139 -0.255 -0.344 0.260 4.020 0.128 RESID 256 (S): 0.070 -0.350 -0.405 -1.126 0.103 0.012 RESID 257 (A): -3.771 -0.318 -0.353 0.211 -0.587 0.046 RESID 258 (S): -4.027 -0.330 -0.591 -0.255 -0.243 -0.208 RESID 259 (S): -0.238 -0.038 1.447 -0.585 0.884 -0.584 RESID 260 (V): -2.503 0.083 0.087 0.086 0.213 0.405 RESID 261 (K): 2.179 -0.673 1.010 0.027 0.457 0.043 RESID 262 (D): -0.607 -0.087 0.052 -0.203 -0.317 -0.159 RESID 263 (R): -0.080 -0.072 0.710 -1.602 -0.536 0.381 RESID 264 (C): -1.593 -0.111 0.276 0.975 -0.292 0.056 RESID 265 (R): 0.343 -0.090 -0.300 0.197 -0.331 -0.102 RESID 266 (L): 4.128 -0.198 -0.254 -1.185 0.096 -0.403 RESID 267 (M): -1.575 -0.319 1.334 2.234 2.445 -0.171 RESID 268 (K): -3.380 -0.442 0.483 2.180 0.744 0.224 RESID 269 (D): -2.361 0.015 0.366 1.055 -1.769 0.066 RESID 270 (T): -3.147 0.067 ----- -1.630 1.083 -0.516 RESID 271 (C): 1.471 0.304 0.872 -1.432 1.720 -0.464 RESID 272 (N): 2.181 -0.255 0.699 0.275 -1.452 0.440 RESID 273 (T): -4.152 0.115 -1.521 -3.206 0.532 -0.336 DATA CS_STAT_INFO N RMS: 2.649 ppm Count: 52 Average Difference: 0.685 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 57 Average Difference: 0.111 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.706 ppm Count: 51 Average Difference: -0.243 +/- 0.669 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 53 Average Difference: 0.056 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 49 Average Difference: -0.044 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 52 Average Difference: 0.041 +/- 0.403 ppm