For BMRB entry 25221: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 125.930 -2.342 RESID 223 (L): HA 4.037 4.037 4.557 -0.520 RESID 223 (L): C 175.379 175.379 174.720 0.659 RESID 223 (L): CA 53.419 53.419 53.957 -0.538 RESID 223 (L): CB 42.760 42.760 40.416 2.344 RESID 223 (L): H 7.948 7.948 8.355 -0.407 RESID 224 (Y): N 120.500 120.500 123.665 -3.165 RESID 224 (Y): HA 4.859 4.859 4.767 0.092 RESID 224 (Y): C 174.240 174.240 174.199 0.041 RESID 224 (Y): CA 57.122 57.122 57.733 -0.611 RESID 224 (Y): CB 42.671 42.671 41.171 1.500 RESID 224 (Y): H 8.325 8.325 7.801 0.524 RESID 225 (C): N 115.156 115.156 122.184 -7.028 RESID 225 (C): HA 3.217 3.217 4.632 -1.415 RESID 225 (C): C 174.113 174.113 174.373 -0.260 RESID 225 (C): CA 60.082 60.082 58.657 1.425 RESID 225 (C): CB 29.992 29.992 29.705 0.287 RESID 225 (C): H 7.140 7.140 8.486 -1.346 RESID 226 (F): N 125.237 125.237 123.893 1.344 RESID 226 (F): HA 3.771 3.771 4.351 -0.580 RESID 226 (F): C 178.315 178.315 176.145 2.170 RESID 226 (F): CA 59.592 59.592 60.615 -1.023 RESID 226 (F): CB 38.649 38.649 39.293 -0.644 RESID 226 (F): H 8.041 8.041 8.986 -0.945 RESID 227 (C): N 117.426 117.426 115.796 1.630 RESID 227 (C): HA 4.493 4.493 4.596 -0.103 RESID 227 (C): C 174.749 174.749 174.458 0.291 RESID 227 (C): CA 59.028 59.028 57.355 1.673 RESID 227 (C): CB 29.453 29.453 27.882 1.571 RESID 227 (C): H 7.298 7.298 7.869 -0.571 RESID 228 (Q): N 119.767 119.767 118.487 1.280 RESID 228 (Q): HA 3.901 3.901 4.054 -0.153 RESID 228 (Q): C 173.816 173.816 174.723 -0.907 RESID 228 (Q): CA 55.861 55.861 57.310 -1.449 RESID 228 (Q): CB 27.155 27.155 26.849 0.306 RESID 228 (Q): H 7.641 7.641 7.872 -0.231 RESID 229 (R): N 118.142 118.142 120.865 -2.723 RESID 229 (R): HA 4.874 4.874 4.640 0.234 RESID 229 (R): C 176.249 176.249 174.346 1.903 RESID 229 (R): CA 55.006 55.006 54.345 0.661 RESID 229 (R): CB 36.452 36.452 32.968 3.485 RESID 229 (R): H 7.989 7.989 8.022 -0.033 RESID 230 (V): N 112.689 112.689 120.154 -7.465 RESID 230 (V): HA 4.540 4.540 4.468 0.072 RESID 230 (V): C 176.016 176.016 176.515 -0.499 RESID 230 (V): CA 61.340 61.340 62.200 -0.860 RESID 230 (V): CB 32.878 32.878 32.853 0.024 RESID 230 (V): H 7.898 7.898 8.403 -0.505 RESID 231 (S): N 114.642 114.642 119.046 -4.404 RESID 231 (S): HA 4.001 4.001 4.762 -0.761 RESID 231 (S): C 174.254 174.254 174.400 -0.146 RESID 231 (S): CA 59.148 59.148 57.021 2.127 RESID 231 (S): CB 63.231 63.231 62.712 0.519 RESID 231 (S): H 8.652 8.652 8.391 0.261 RESID 232 (F): N 119.930 119.930 126.098 -6.168 RESID 232 (F): HA 4.607 4.607 4.390 0.217 RESID 232 (F): C 174.431 174.431 176.299 -1.868 RESID 232 (F): CA 57.609 57.609 58.550 -0.941 RESID 232 (F): CB 39.959 39.959 38.368 1.591 RESID 232 (F): H 7.301 7.301 8.041 -0.740 RESID 233 (G): N 108.767 108.767 113.553 -4.786 RESID 233 (G): C 173.193 173.193 173.360 -0.167 RESID 233 (G): CA 45.619 45.619 45.009 0.610 RESID 233 (G): H 8.615 8.615 8.249 0.366 RESID 234 (E): N 121.866 121.866 121.368 0.498 RESID 234 (E): HA 3.964 3.964 4.685 -0.721 RESID 234 (E): C 176.178 176.178 175.287 0.891 RESID 234 (E): CA 56.180 56.180 55.407 0.773 RESID 234 (E): CB 27.966 27.966 30.622 -2.656 RESID 234 (E): H 8.209 8.209 8.322 -0.113 RESID 235 (M): N 122.508 122.508 121.902 0.606 RESID 235 (M): HA 5.404 5.404 5.535 -0.131 RESID 235 (M): C 174.696 174.696 174.707 -0.011 RESID 235 (M): CA 53.308 53.308 54.544 -1.236 RESID 235 (M): CB 35.941 35.941 34.897 1.044 RESID 235 (M): H 8.216 8.216 8.840 -0.624 RESID 236 (V): HA 4.664 4.664 4.117 0.547 RESID 236 (V): CA 58.706 58.706 59.660 -0.954 RESID 236 (V): CB 35.196 35.196 33.406 1.790 RESID 237 (A): N 101.053 101.053 130.395 -29.342 RESID 237 (A): HA 4.482 4.482 4.105 0.377 RESID 237 (A): C 176.645 176.645 175.886 0.759 RESID 237 (A): CA 49.899 49.899 50.472 -0.573 RESID 237 (A): CB 17.978 17.978 19.565 -1.587 RESID 237 (A): H 7.980 7.980 8.071 -0.091 RESID 238 (C): N 123.507 123.507 120.485 3.022 RESID 238 (C): HA 4.704 4.704 5.521 -0.817 RESID 238 (C): C 176.963 176.963 174.543 2.420 RESID 238 (C): CA 59.436 59.436 57.194 2.242 RESID 238 (C): CB 33.071 33.071 29.951 3.120 RESID 238 (C): H 8.236 8.236 7.847 0.389 RESID 239 (D): N 128.517 128.517 126.393 2.124 RESID 239 (D): HA 4.683 4.683 4.609 0.074 RESID 239 (D): C 176.136 176.136 174.838 1.298 RESID 239 (D): CA 56.231 56.231 53.690 2.541 RESID 239 (D): CB 41.347 41.347 41.593 -0.246 RESID 239 (D): H 8.884 8.884 8.257 0.627 RESID 240 (G): N 119.962 119.962 109.626 10.336 RESID 240 (G): CA 43.383 43.383 43.065 0.318 RESID 240 (G): H 10.294 10.294 7.714 2.580 RESID 241 (P): HA 4.346 4.346 4.250 0.096 RESID 241 (P): C 177.128 177.128 176.405 0.723 RESID 241 (P): CA 64.238 64.238 63.996 0.242 RESID 241 (P): CB 32.150 32.150 32.322 -0.172 RESID 242 (N): N 117.169 117.169 117.680 -0.511 RESID 242 (N): HA 4.895 4.895 4.868 0.027 RESID 242 (N): C 174.339 174.339 173.900 0.439 RESID 242 (N): CA 51.697 51.697 52.659 -0.962 RESID 242 (N): CB 39.282 39.282 39.423 -0.141 RESID 242 (N): H 8.817 8.817 8.313 0.504 RESID 243 (C): N 123.449 123.449 122.225 1.224 RESID 243 (C): HA 3.558 3.558 4.585 -1.027 RESID 243 (C): C 177.191 177.191 174.628 2.563 RESID 243 (C): CA 63.177 63.177 58.974 4.203 RESID 243 (C): CB 30.857 30.857 28.433 2.424 RESID 243 (C): H 7.180 7.180 8.613 -1.433 RESID 244 (K): N 128.071 128.071 124.988 3.083 RESID 244 (K): HA 3.892 3.892 4.099 -0.207 RESID 244 (K): C 177.282 177.282 175.838 1.444 RESID 244 (K): CA 58.476 58.476 57.389 1.087 RESID 244 (K): CB 32.525 32.525 32.515 0.010 RESID 244 (K): H 8.599 8.599 8.428 0.171 RESID 245 (Y): N 118.447 118.447 116.625 1.822 RESID 245 (Y): HA 4.717 4.717 4.393 0.324 RESID 245 (Y): C 177.944 177.944 176.138 1.806 RESID 245 (Y): CA 58.352 58.352 57.028 1.324 RESID 245 (Y): CB 40.137 40.137 36.537 3.600 RESID 245 (Y): H 8.000 8.000 8.154 -0.154 RESID 246 (E): N 118.160 118.160 118.543 -0.383 RESID 246 (E): HA 3.808 3.808 3.901 -0.093 RESID 246 (E): C 175.841 175.841 176.662 -0.821 RESID 246 (E): CA 63.429 63.429 59.686 3.743 RESID 246 (E): CB 30.123 30.123 29.513 0.610 RESID 246 (E): H 8.893 8.893 7.320 1.573 RESID 247 (W): N 122.482 122.482 118.194 4.288 RESID 247 (W): HA 5.290 5.290 4.749 0.541 RESID 247 (W): C 174.811 174.811 175.606 -0.795 RESID 247 (W): CA 55.906 55.906 57.870 -1.964 RESID 247 (W): CB 32.992 32.992 30.498 2.494 RESID 247 (W): H 8.858 8.858 7.707 1.151 RESID 248 (F): N 116.496 116.496 116.859 -0.363 RESID 248 (F): HA 4.657 4.657 4.866 -0.209 RESID 248 (F): C 176.072 176.072 174.472 1.600 RESID 248 (F): CA 56.114 56.114 56.011 0.103 RESID 248 (F): CB 42.586 42.586 43.739 -1.153 RESID 248 (F): H 9.214 9.214 8.708 0.506 RESID 249 (H): N 121.988 121.988 117.960 4.028 RESID 249 (H): HA 4.801 4.801 5.159 -0.358 RESID 249 (H): C 178.067 178.067 175.495 2.572 RESID 249 (H): CA 57.861 57.861 54.314 3.547 RESID 249 (H): CB 30.169 30.169 31.716 -1.547 RESID 249 (H): H 8.425 8.425 8.079 0.346 RESID 250 (Y): N 125.011 125.011 122.769 2.242 RESID 250 (Y): HA 3.881 3.881 4.037 -0.156 RESID 250 (Y): C 178.897 178.897 177.792 1.105 RESID 250 (Y): CA 61.305 61.305 62.463 -1.158 RESID 250 (Y): CB 36.633 36.633 38.467 -1.834 RESID 250 (Y): H 8.506 8.506 9.227 -0.721 RESID 251 (D): N 114.145 114.145 118.800 -4.655 RESID 251 (D): HA 4.615 4.615 4.458 0.157 RESID 251 (D): C 179.220 179.220 177.747 1.473 RESID 251 (D): CA 57.333 57.333 56.912 0.421 RESID 251 (D): CB 40.576 40.576 39.972 0.604 RESID 251 (D): H 9.037 9.037 8.488 0.549 RESID 252 (C): N 118.455 118.455 118.469 -0.014 RESID 252 (C): HA 4.220 4.220 4.380 -0.160 RESID 252 (C): C 176.843 176.843 176.899 -0.056 RESID 252 (C): CA 62.814 62.814 61.409 1.405 RESID 252 (C): CB 29.902 29.902 27.512 2.390 RESID 252 (C): H 7.340 7.340 7.971 -0.631 RESID 253 (V): N 106.597 106.597 115.116 -8.519 RESID 253 (V): HA 4.723 4.723 4.195 0.528 RESID 253 (V): C 174.240 174.240 174.858 -0.618 RESID 253 (V): CA 60.181 60.181 62.184 -2.003 RESID 253 (V): CB 31.314 31.314 31.643 -0.330 RESID 253 (V): H 7.204 7.204 7.395 -0.191 RESID 254 (N): N 116.291 116.291 118.101 -1.810 RESID 254 (N): HA 4.378 4.378 4.456 -0.078 RESID 254 (N): C 174.226 174.226 173.817 0.409 RESID 254 (N): CA 54.582 54.582 54.306 0.276 RESID 254 (N): CB 37.360 37.360 37.534 -0.174 RESID 254 (N): H 7.689 7.689 7.658 0.031 RESID 255 (L): N 118.583 118.583 120.254 -1.671 RESID 255 (L): HA 4.398 4.398 4.815 -0.417 RESID 255 (L): C 177.013 177.013 175.496 1.517 RESID 255 (L): CA 54.242 54.242 53.763 0.479 RESID 255 (L): CB 44.055 44.055 45.641 -1.585 RESID 255 (L): H 7.964 7.964 7.908 0.056 RESID 256 (K): N 119.435 119.435 117.277 2.158 RESID 256 (K): HA 4.426 4.426 4.451 -0.025 RESID 256 (K): C 175.527 175.527 176.129 -0.602 RESID 256 (K): CA 55.595 55.595 56.155 -0.560 RESID 256 (K): CB 34.121 34.121 33.246 0.875 RESID 256 (K): H 8.724 8.724 8.319 0.405 RESID 257 (E): N 117.177 117.177 122.624 -5.447 RESID 257 (E): HA 4.803 4.803 4.518 0.285 RESID 257 (E): CA 53.258 53.258 54.410 -1.152 RESID 257 (E): CB 30.332 30.332 29.169 1.163 RESID 257 (E): H 7.457 7.457 8.081 -0.624 RESID 258 (P): HA 4.474 4.474 4.668 -0.194 RESID 258 (P): CA 61.331 61.331 62.234 -0.903 RESID 258 (P): CB 30.980 30.980 31.590 -0.610 RESID 259 (P): HA 4.325 4.325 4.496 -0.171 RESID 259 (P): C 176.772 176.772 177.310 -0.538 RESID 259 (P): CA 62.673 62.673 63.149 -0.476 RESID 259 (P): CB 32.154 32.154 32.428 -0.274 RESID 260 (K): N 122.454 122.454 121.715 0.739 RESID 260 (K): HA 4.299 4.299 4.295 0.004 RESID 260 (K): C 176.730 176.730 176.913 -0.183 RESID 260 (K): CA 56.086 56.086 56.343 -0.257 RESID 260 (K): CB 32.547 32.547 32.874 -0.327 RESID 260 (K): H 8.582 8.582 8.547 0.035 RESID 261 (G): N 110.981 110.981 109.535 1.446 RESID 261 (G): C 173.420 173.420 172.857 0.563 RESID 261 (G): CA 44.793 44.793 44.658 0.135 RESID 261 (G): H 8.033 8.033 7.825 0.208 RESID 262 (T): N 116.671 116.671 114.149 2.522 RESID 262 (T): HA 4.167 4.167 4.248 -0.081 RESID 262 (T): C 173.978 173.978 174.441 -0.463 RESID 262 (T): CA 62.105 62.105 62.270 -0.165 RESID 262 (T): CB 70.480 70.480 69.131 1.349 RESID 262 (T): H 7.999 7.999 8.240 -0.241 RESID 263 (W): N 127.611 127.611 130.506 -2.895 RESID 263 (W): HA 4.316 4.316 4.839 -0.523 RESID 263 (W): C 172.019 172.019 174.089 -2.070 RESID 263 (W): CA 59.469 59.469 56.243 3.226 RESID 263 (W): CB 31.310 31.310 30.445 0.865 RESID 263 (W): H 9.193 9.193 8.266 0.927 RESID 264 (Y): N 123.004 123.004 128.751 -5.747 RESID 264 (Y): HA 5.058 5.058 4.403 0.655 RESID 264 (Y): C 173.605 173.605 175.057 -1.452 RESID 264 (Y): CA 54.381 54.381 56.690 -2.309 RESID 264 (Y): CB 41.766 41.766 37.656 4.111 RESID 264 (Y): H 6.701 6.701 8.139 -1.438 RESID 265 (C): N 126.052 126.052 122.263 3.789 RESID 265 (C): HA 3.652 3.652 3.680 -0.028 RESID 265 (C): CA 57.264 57.264 55.117 2.147 RESID 265 (C): CB 29.034 29.034 27.379 1.655 RESID 265 (C): H 9.180 9.180 7.843 1.337 RESID 266 (P): HA 4.031 4.031 3.946 0.085 RESID 266 (P): C 178.125 178.125 178.034 0.091 RESID 266 (P): CA 65.305 65.305 65.776 -0.471 RESID 266 (P): CB 32.255 32.255 31.752 0.503 RESID 267 (E): N 116.083 116.083 117.903 -1.820 RESID 267 (E): HA 4.230 4.230 4.055 0.175 RESID 267 (E): C 178.032 178.032 178.497 -0.465 RESID 267 (E): CA 58.372 58.372 59.513 -1.141 RESID 267 (E): CB 31.390 31.390 28.523 2.867 RESID 267 (E): H 8.123 8.123 8.240 -0.117 RESID 268 (C): N 123.034 123.034 117.035 5.999 RESID 268 (C): HA 3.961 3.961 4.577 -0.616 RESID 268 (C): C 175.782 175.782 177.180 -1.398 RESID 268 (C): CA 62.290 62.290 61.041 1.249 RESID 268 (C): CB 30.916 30.916 26.478 4.438 RESID 268 (C): H 8.259 8.259 7.538 0.721 RESID 269 (K): N 118.837 118.837 118.504 0.333 RESID 269 (K): HA 3.546 3.546 4.069 -0.523 RESID 269 (K): C 175.457 175.457 177.590 -2.133 RESID 269 (K): CA 57.066 57.066 58.497 -1.431 RESID 269 (K): CB 32.513 32.513 32.443 0.070 RESID 269 (K): H 7.513 7.513 7.727 -0.214 RESID 270 (I): N 122.501 122.501 113.183 9.318 RESID 270 (I): HA 3.998 3.998 4.248 -0.250 RESID 270 (I): CA 61.024 61.024 60.822 0.202 RESID 270 (I): CB 38.645 38.645 38.480 0.165 RESID 270 (I): H 7.508 7.508 7.418 0.090 N HA C CA CB H RESID 224 (Y): -3.165 0.092 0.041 -0.611 1.500 0.524 RESID 225 (C): -7.028 -1.415 -0.260 1.425 0.287 -1.346 RESID 226 (F): 1.344 -0.580 2.170 -1.023 -0.644 -0.945 RESID 227 (C): 1.630 -0.103 0.291 1.673 1.571 -0.571 RESID 228 (Q): 1.280 -0.153 -0.907 -1.449 0.306 -0.231 RESID 229 (R): -2.723 0.234 1.903 0.661 3.485 -0.033 RESID 230 (V): -7.465 0.072 -0.499 -0.860 0.024 -0.505 RESID 231 (S): -4.404 -0.761 -0.146 2.127 0.519 0.261 RESID 232 (F): -6.168 0.217 -1.868 -0.941 1.591 -0.740 RESID 233 (G): -4.786 ----- -0.167 0.610 ----- 0.366 RESID 234 (E): 0.498 -0.721 0.891 0.773 -2.656 -0.113 RESID 235 (M): 0.606 -0.131 -0.011 -1.236 1.044 -0.624 RESID 236 (V): ----- 0.547 ----- -0.954 1.790 ----- RESID 237 (A): -29.342 0.377 0.759 -0.573 -1.587 -0.091 RESID 238 (C): 3.022 -0.817 2.420 2.242 3.120 0.389 RESID 239 (D): 2.124 0.074 1.298 2.541 -0.246 0.627 RESID 240 (G): 10.336 ----- ----- 0.318 ----- 2.580 RESID 241 (P): ----- 0.096 0.723 0.242 -0.172 ----- RESID 242 (N): -0.511 0.027 0.439 -0.962 -0.141 0.504 RESID 243 (C): 1.224 -1.027 2.563 4.203 2.424 -1.433 RESID 244 (K): 3.083 -0.207 1.444 1.087 0.010 0.171 RESID 245 (Y): 1.822 0.324 1.806 1.324 3.600 -0.154 RESID 246 (E): -0.383 -0.093 -0.821 3.743 0.610 1.573 RESID 247 (W): 4.288 0.541 -0.795 -1.964 2.494 1.151 RESID 248 (F): -0.363 -0.209 1.600 0.103 -1.153 0.506 RESID 249 (H): 4.028 -0.358 2.572 3.547 -1.547 0.346 RESID 250 (Y): 2.242 -0.156 1.105 -1.158 -1.834 -0.721 RESID 251 (D): -4.655 0.157 1.473 0.421 0.604 0.549 RESID 252 (C): -0.014 -0.160 -0.056 1.405 2.390 -0.631 RESID 253 (V): -8.519 0.528 -0.618 -2.003 -0.330 -0.191 RESID 254 (N): -1.810 -0.078 0.409 0.276 -0.174 0.031 RESID 255 (L): -1.671 -0.417 1.517 0.479 -1.585 0.056 RESID 256 (K): 2.158 -0.025 -0.602 -0.560 0.875 0.405 RESID 257 (E): -5.447 0.285 ----- -1.152 1.163 -0.624 RESID 258 (P): ----- -0.194 ----- -0.903 -0.610 ----- RESID 259 (P): ----- -0.171 -0.538 -0.476 -0.274 ----- RESID 260 (K): 0.739 0.004 -0.183 -0.257 -0.327 0.035 RESID 261 (G): 1.446 ----- 0.563 0.135 ----- 0.208 RESID 262 (T): 2.522 -0.081 -0.463 -0.165 1.349 -0.241 RESID 263 (W): -2.895 -0.523 -2.070 3.226 0.865 0.927 RESID 264 (Y): -5.747 0.655 -1.452 -2.309 4.111 -1.438 RESID 265 (C): 3.789 -0.028 ----- 2.147 1.655 1.337 RESID 266 (P): ----- 0.085 0.091 -0.471 0.503 ----- RESID 267 (E): -1.820 0.175 -0.465 -1.141 2.867 -0.117 RESID 268 (C): 5.999 -0.616 -1.398 1.249 4.438 0.721 RESID 269 (K): 0.333 -0.523 -2.133 -1.431 0.070 -0.214 RESID 270 (I): 9.318 -0.250 ----- 0.202 0.165 0.090 DATA CS_STAT_INFO N RMS: 6.055 ppm Count: 43 Average Difference: 0.870 +/- 6.063 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 51 Average Difference: 0.099 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.255 ppm Count: 42 Average Difference: -0.269 +/- 1.241 ppm DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 48 Average Difference: -0.271 +/- 1.565 ppm DATA CS_STAT_INFO CB RMS: 1.787 ppm Count: 45 Average Difference: -0.767 +/- 1.633 ppm DATA CS_STAT_INFO HN RMS: 0.776 ppm Count: 43 Average Difference: -0.046 +/- 0.784 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 125.208 -1.620 RESID 223 (L): HA 4.037 4.037 4.524 -0.487 RESID 223 (L): C 175.379 175.379 174.489 0.890 RESID 223 (L): CA 53.419 53.419 54.448 -1.029 RESID 223 (L): CB 42.760 42.760 42.218 0.542 RESID 223 (L): H 7.948 7.948 7.487 0.461 RESID 224 (Y): N 120.500 120.500 125.130 -4.630 RESID 224 (Y): HA 4.859 4.859 5.061 -0.202 RESID 224 (Y): C 174.240 174.240 174.650 -0.410 RESID 224 (Y): CA 57.122 57.122 56.735 0.387 RESID 224 (Y): CB 42.671 42.671 40.350 2.321 RESID 224 (Y): H 8.325 8.325 8.140 0.185 RESID 225 (C): N 115.156 115.156 123.272 -8.116 RESID 225 (C): HA 3.217 3.217 4.472 -1.255 RESID 225 (C): C 174.113 174.113 173.084 1.029 RESID 225 (C): CA 60.082 60.082 58.487 1.595 RESID 225 (C): CB 29.992 29.992 29.820 0.172 RESID 225 (C): H 7.140 7.140 8.656 -1.516 RESID 226 (F): N 125.237 125.237 121.964 3.273 RESID 226 (F): HA 3.771 3.771 4.009 -0.238 RESID 226 (F): C 178.315 178.315 176.864 1.451 RESID 226 (F): CA 59.592 59.592 60.672 -1.080 RESID 226 (F): CB 38.649 38.649 39.413 -0.764 RESID 226 (F): H 8.041 8.041 8.857 -0.816 RESID 227 (C): N 117.426 117.426 116.148 1.278 RESID 227 (C): HA 4.493 4.493 4.645 -0.152 RESID 227 (C): C 174.749 174.749 174.388 0.361 RESID 227 (C): CA 59.028 59.028 58.277 0.751 RESID 227 (C): CB 29.453 29.453 28.429 1.024 RESID 227 (C): H 7.298 7.298 7.968 -0.670 RESID 228 (Q): N 119.767 119.767 119.116 0.651 RESID 228 (Q): HA 3.901 3.901 4.115 -0.214 RESID 228 (Q): C 173.816 173.816 174.753 -0.937 RESID 228 (Q): CA 55.861 55.861 56.926 -1.065 RESID 228 (Q): CB 27.155 27.155 26.711 0.444 RESID 228 (Q): H 7.641 7.641 8.476 -0.835 RESID 229 (R): N 118.142 118.142 121.007 -2.865 RESID 229 (R): HA 4.874 4.874 4.572 0.302 RESID 229 (R): C 176.249 176.249 174.086 2.163 RESID 229 (R): CA 55.006 55.006 54.166 0.840 RESID 229 (R): CB 36.452 36.452 33.212 3.240 RESID 229 (R): H 7.989 7.989 8.122 -0.133 RESID 230 (V): N 112.689 112.689 120.820 -8.131 RESID 230 (V): HA 4.540 4.540 4.259 0.281 RESID 230 (V): C 176.016 176.016 175.127 0.889 RESID 230 (V): CA 61.340 61.340 61.832 -0.492 RESID 230 (V): CB 32.878 32.878 32.756 0.122 RESID 230 (V): H 7.898 7.898 8.282 -0.384 RESID 231 (S): N 114.642 114.642 117.052 -2.410 RESID 231 (S): HA 4.001 4.001 4.386 -0.385 RESID 231 (S): C 174.254 174.254 174.364 -0.110 RESID 231 (S): CA 59.148 59.148 57.814 1.334 RESID 231 (S): CB 63.231 63.231 64.460 -1.229 RESID 231 (S): H 8.652 8.652 8.339 0.313 RESID 232 (F): N 119.930 119.930 124.576 -4.646 RESID 232 (F): HA 4.607 4.607 4.883 -0.276 RESID 232 (F): C 174.431 174.431 175.943 -1.512 RESID 232 (F): CA 57.609 57.609 56.093 1.516 RESID 232 (F): CB 39.959 39.959 36.663 3.296 RESID 232 (F): H 7.301 7.301 8.310 -1.010 RESID 233 (G): N 108.767 108.767 109.515 -0.748 RESID 233 (G): C 173.193 173.193 174.104 -0.911 RESID 233 (G): CA 45.619 45.619 45.101 0.518 RESID 233 (G): H 8.615 8.615 8.359 0.256 RESID 234 (E): N 121.866 121.866 122.465 -0.599 RESID 234 (E): HA 3.964 3.964 4.629 -0.665 RESID 234 (E): C 176.178 176.178 175.162 1.016 RESID 234 (E): CA 56.180 56.180 55.586 0.594 RESID 234 (E): CB 27.966 27.966 29.157 -1.191 RESID 234 (E): H 8.209 8.209 8.247 -0.038 RESID 235 (M): N 122.508 122.508 120.298 2.210 RESID 235 (M): HA 5.404 5.404 5.140 0.264 RESID 235 (M): C 174.696 174.696 174.642 0.054 RESID 235 (M): CA 53.308 53.308 54.393 -1.085 RESID 235 (M): CB 35.941 35.941 35.698 0.243 RESID 235 (M): H 8.216 8.216 8.481 -0.265 RESID 236 (V): HA 4.664 4.664 4.119 0.545 RESID 236 (V): CA 58.706 58.706 59.956 -1.250 RESID 236 (V): CB 35.196 35.196 33.498 1.698 RESID 237 (A): N 101.053 101.053 130.216 -29.163 RESID 237 (A): HA 4.482 4.482 4.280 0.202 RESID 237 (A): C 176.645 176.645 175.880 0.765 RESID 237 (A): CA 49.899 49.899 50.616 -0.717 RESID 237 (A): CB 17.978 17.978 19.879 -1.901 RESID 237 (A): H 7.980 7.980 8.225 -0.245 RESID 238 (C): N 123.507 123.507 120.228 3.279 RESID 238 (C): HA 4.704 4.704 5.635 -0.931 RESID 238 (C): C 176.963 176.963 174.509 2.454 RESID 238 (C): CA 59.436 59.436 57.056 2.380 RESID 238 (C): CB 33.071 33.071 29.897 3.174 RESID 238 (C): H 8.236 8.236 7.882 0.354 RESID 239 (D): N 128.517 128.517 127.147 1.370 RESID 239 (D): HA 4.683 4.683 4.706 -0.023 RESID 239 (D): C 176.136 176.136 174.675 1.461 RESID 239 (D): CA 56.231 56.231 53.434 2.797 RESID 239 (D): CB 41.347 41.347 41.749 -0.403 RESID 239 (D): H 8.884 8.884 7.895 0.989 RESID 240 (G): N 119.962 119.962 109.396 10.566 RESID 240 (G): CA 43.383 43.383 42.909 0.474 RESID 240 (G): H 10.294 10.294 7.960 2.334 RESID 241 (P): HA 4.346 4.346 4.258 0.088 RESID 241 (P): C 177.128 177.128 176.644 0.484 RESID 241 (P): CA 64.238 64.238 63.706 0.531 RESID 241 (P): CB 32.150 32.150 32.195 -0.045 RESID 242 (N): N 117.169 117.169 118.153 -0.984 RESID 242 (N): HA 4.895 4.895 4.672 0.223 RESID 242 (N): C 174.339 174.339 174.098 0.241 RESID 242 (N): CA 51.697 51.697 51.770 -0.073 RESID 242 (N): CB 39.282 39.282 36.817 2.465 RESID 242 (N): H 8.817 8.817 8.440 0.377 RESID 243 (C): N 123.449 123.449 122.717 0.732 RESID 243 (C): HA 3.558 3.558 4.500 -0.942 RESID 243 (C): C 177.191 177.191 174.471 2.720 RESID 243 (C): CA 63.177 63.177 58.712 4.465 RESID 243 (C): CB 30.857 30.857 29.876 0.981 RESID 243 (C): H 7.180 7.180 8.242 -1.062 RESID 244 (K): N 128.071 128.071 126.082 1.989 RESID 244 (K): HA 3.892 3.892 3.965 -0.073 RESID 244 (K): C 177.282 177.282 175.708 1.574 RESID 244 (K): CA 58.476 58.476 57.315 1.161 RESID 244 (K): CB 32.525 32.525 32.113 0.412 RESID 244 (K): H 8.599 8.599 8.402 0.197 RESID 245 (Y): N 118.447 118.447 118.512 -0.065 RESID 245 (Y): HA 4.717 4.717 4.510 0.207 RESID 245 (Y): C 177.944 177.944 176.389 1.555 RESID 245 (Y): CA 58.352 58.352 55.894 2.458 RESID 245 (Y): CB 40.137 40.137 36.630 3.507 RESID 245 (Y): H 8.000 8.000 7.904 0.096 RESID 246 (E): N 118.160 118.160 119.266 -1.106 RESID 246 (E): HA 3.808 3.808 3.851 -0.043 RESID 246 (E): C 175.841 175.841 176.354 -0.513 RESID 246 (E): CA 63.429 63.429 59.843 3.586 RESID 246 (E): CB 30.123 30.123 29.495 0.628 RESID 246 (E): H 8.893 8.893 8.086 0.807 RESID 247 (W): N 122.482 122.482 118.739 3.743 RESID 247 (W): HA 5.290 5.290 4.513 0.777 RESID 247 (W): C 174.811 174.811 175.245 -0.434 RESID 247 (W): CA 55.906 55.906 57.761 -1.855 RESID 247 (W): CB 32.992 32.992 29.810 3.182 RESID 247 (W): H 8.858 8.858 7.755 1.103 RESID 248 (F): N 116.496 116.496 118.821 -2.325 RESID 248 (F): HA 4.657 4.657 4.685 -0.028 RESID 248 (F): C 176.072 176.072 174.574 1.498 RESID 248 (F): CA 56.114 56.114 55.885 0.230 RESID 248 (F): CB 42.586 42.586 43.560 -0.974 RESID 248 (F): H 9.214 9.214 8.678 0.536 RESID 249 (H): N 121.988 121.988 115.370 6.618 RESID 249 (H): HA 4.801 4.801 4.960 -0.159 RESID 249 (H): C 178.067 178.067 175.148 2.919 RESID 249 (H): CA 57.861 57.861 54.353 3.508 RESID 249 (H): CB 30.169 30.169 32.256 -2.087 RESID 249 (H): H 8.425 8.425 7.990 0.435 RESID 250 (Y): N 125.011 125.011 121.090 3.921 RESID 250 (Y): HA 3.881 3.881 3.992 -0.111 RESID 250 (Y): C 178.897 178.897 177.405 1.492 RESID 250 (Y): CA 61.305 61.305 63.124 -1.819 RESID 250 (Y): CB 36.633 36.633 38.449 -1.816 RESID 250 (Y): H 8.506 8.506 8.873 -0.367 RESID 251 (D): N 114.145 114.145 117.290 -3.145 RESID 251 (D): HA 4.615 4.615 4.436 0.179 RESID 251 (D): C 179.220 179.220 177.404 1.816 RESID 251 (D): CA 57.333 57.333 56.453 0.880 RESID 251 (D): CB 40.576 40.576 40.221 0.355 RESID 251 (D): H 9.037 9.037 8.528 0.509 RESID 252 (C): N 118.455 118.455 118.899 -0.444 RESID 252 (C): HA 4.220 4.220 4.402 -0.182 RESID 252 (C): C 176.843 176.843 177.023 -0.180 RESID 252 (C): CA 62.814 62.814 61.549 1.265 RESID 252 (C): CB 29.902 29.902 27.550 2.352 RESID 252 (C): H 7.340 7.340 7.969 -0.629 RESID 253 (V): N 106.597 106.597 116.541 -9.944 RESID 253 (V): HA 4.723 4.723 4.002 0.721 RESID 253 (V): C 174.240 174.240 175.840 -1.600 RESID 253 (V): CA 60.181 60.181 63.585 -3.404 RESID 253 (V): CB 31.314 31.314 31.346 -0.032 RESID 253 (V): H 7.204 7.204 7.633 -0.429 RESID 254 (N): N 116.291 116.291 114.983 1.308 RESID 254 (N): HA 4.378 4.378 4.365 0.013 RESID 254 (N): C 174.226 174.226 174.299 -0.073 RESID 254 (N): CA 54.582 54.582 53.822 0.760 RESID 254 (N): CB 37.360 37.360 36.879 0.481 RESID 254 (N): H 7.689 7.689 7.773 -0.084 RESID 255 (L): N 118.583 118.583 120.800 -2.217 RESID 255 (L): HA 4.398 4.398 4.397 0.001 RESID 255 (L): C 177.013 177.013 177.237 -0.224 RESID 255 (L): CA 54.242 54.242 55.470 -1.228 RESID 255 (L): CB 44.055 44.055 42.040 2.015 RESID 255 (L): H 7.964 7.964 7.733 0.231 RESID 256 (K): N 119.435 119.435 121.518 -2.083 RESID 256 (K): HA 4.426 4.426 4.326 0.100 RESID 256 (K): C 175.527 175.527 175.999 -0.472 RESID 256 (K): CA 55.595 55.595 56.751 -1.156 RESID 256 (K): CB 34.121 34.121 32.704 1.417 RESID 256 (K): H 8.724 8.724 8.727 -0.003 RESID 257 (E): N 117.177 117.177 117.964 -0.787 RESID 257 (E): HA 4.803 4.803 4.699 0.104 RESID 257 (E): CA 53.258 53.258 52.841 0.417 RESID 257 (E): CB 30.332 30.332 31.093 -0.761 RESID 257 (E): H 7.457 7.457 7.806 -0.349 RESID 258 (P): HA 4.474 4.474 4.862 -0.388 RESID 258 (P): CA 61.331 61.331 61.880 -0.549 RESID 258 (P): CB 30.980 30.980 31.409 -0.429 RESID 259 (P): HA 4.325 4.325 4.542 -0.217 RESID 259 (P): C 176.772 176.772 177.022 -0.250 RESID 259 (P): CA 62.673 62.673 62.662 0.011 RESID 259 (P): CB 32.154 32.154 32.643 -0.489 RESID 260 (K): N 122.454 122.454 119.596 2.858 RESID 260 (K): HA 4.299 4.299 4.275 0.024 RESID 260 (K): C 176.730 176.730 177.458 -0.728 RESID 260 (K): CA 56.086 56.086 57.117 -1.031 RESID 260 (K): CB 32.547 32.547 32.761 -0.214 RESID 260 (K): H 8.582 8.582 8.585 -0.003 RESID 261 (G): N 110.981 110.981 107.758 3.223 RESID 261 (G): C 173.420 173.420 173.048 0.372 RESID 261 (G): CA 44.793 44.793 44.873 -0.080 RESID 261 (G): H 8.033 8.033 7.804 0.229 RESID 262 (T): N 116.671 116.671 115.391 1.280 RESID 262 (T): HA 4.167 4.167 4.338 -0.171 RESID 262 (T): C 173.978 173.978 174.207 -0.229 RESID 262 (T): CA 62.105 62.105 62.108 -0.003 RESID 262 (T): CB 70.480 70.480 69.190 1.290 RESID 262 (T): H 7.999 7.999 8.301 -0.302 RESID 263 (W): N 127.611 127.611 129.611 -2.000 RESID 263 (W): HA 4.316 4.316 4.832 -0.516 RESID 263 (W): C 172.019 172.019 174.201 -2.182 RESID 263 (W): CA 59.469 59.469 56.676 2.793 RESID 263 (W): CB 31.310 31.310 30.634 0.676 RESID 263 (W): H 9.193 9.193 8.443 0.750 RESID 264 (Y): N 123.004 123.004 128.250 -5.246 RESID 264 (Y): HA 5.058 5.058 4.466 0.592 RESID 264 (Y): C 173.605 173.605 175.329 -1.724 RESID 264 (Y): CA 54.381 54.381 56.372 -1.991 RESID 264 (Y): CB 41.766 41.766 38.026 3.740 RESID 264 (Y): H 6.701 6.701 8.178 -1.477 RESID 265 (C): N 126.052 126.052 123.394 2.658 RESID 265 (C): HA 3.652 3.652 3.670 -0.018 RESID 265 (C): CA 57.264 57.264 55.369 1.895 RESID 265 (C): CB 29.034 29.034 27.197 1.837 RESID 265 (C): H 9.180 9.180 8.050 1.129 RESID 266 (P): HA 4.031 4.031 3.885 0.146 RESID 266 (P): C 178.125 178.125 177.863 0.262 RESID 266 (P): CA 65.305 65.305 66.168 -0.863 RESID 266 (P): CB 32.255 32.255 31.607 0.648 RESID 267 (E): N 116.083 116.083 116.711 -0.628 RESID 267 (E): HA 4.230 4.230 4.068 0.162 RESID 267 (E): C 178.032 178.032 178.193 -0.161 RESID 267 (E): CA 58.372 58.372 58.891 -0.519 RESID 267 (E): CB 31.390 31.390 27.877 3.513 RESID 267 (E): H 8.123 8.123 8.602 -0.479 RESID 268 (C): N 123.034 123.034 119.030 4.004 RESID 268 (C): HA 3.961 3.961 4.593 -0.632 RESID 268 (C): C 175.782 175.782 177.276 -1.494 RESID 268 (C): CA 62.290 62.290 61.408 0.882 RESID 268 (C): CB 30.916 30.916 26.610 4.306 RESID 268 (C): H 8.259 8.259 7.754 0.505 RESID 269 (K): N 118.837 118.837 119.720 -0.883 RESID 269 (K): HA 3.546 3.546 4.052 -0.506 RESID 269 (K): C 175.457 175.457 177.713 -2.256 RESID 269 (K): CA 57.066 57.066 59.042 -1.976 RESID 269 (K): CB 32.513 32.513 32.675 -0.162 RESID 269 (K): H 7.513 7.513 7.662 -0.149 RESID 270 (I): N 122.501 122.501 117.757 4.744 RESID 270 (I): HA 3.998 3.998 4.057 -0.059 RESID 270 (I): CA 61.024 61.024 62.672 -1.648 RESID 270 (I): CB 38.645 38.645 38.880 -0.235 RESID 270 (I): H 7.508 7.508 7.562 -0.054 N HA C CA CB H RESID 224 (Y): -4.630 -0.202 -0.410 0.387 2.321 0.185 RESID 225 (C): -8.116 -1.255 1.029 1.595 0.172 -1.516 RESID 226 (F): 3.273 -0.238 1.451 -1.080 -0.764 -0.816 RESID 227 (C): 1.278 -0.152 0.361 0.751 1.024 -0.670 RESID 228 (Q): 0.651 -0.214 -0.937 -1.065 0.444 -0.835 RESID 229 (R): -2.865 0.302 2.163 0.840 3.240 -0.133 RESID 230 (V): -8.131 0.281 0.889 -0.492 0.122 -0.384 RESID 231 (S): -2.410 -0.385 -0.110 1.334 -1.229 0.313 RESID 232 (F): -4.646 -0.276 -1.512 1.516 3.296 -1.010 RESID 233 (G): -0.748 ----- -0.911 0.518 ----- 0.256 RESID 234 (E): -0.599 -0.665 1.016 0.594 -1.191 -0.038 RESID 235 (M): 2.210 0.264 0.054 -1.085 0.243 -0.265 RESID 236 (V): ----- 0.545 ----- -1.250 1.698 ----- RESID 237 (A): -29.163 0.202 0.765 -0.717 -1.901 -0.245 RESID 238 (C): 3.279 -0.931 2.454 2.380 3.174 0.354 RESID 239 (D): 1.370 -0.023 1.461 2.797 -0.403 0.989 RESID 240 (G): 10.566 ----- ----- 0.474 ----- 2.334 RESID 241 (P): ----- 0.088 0.484 0.531 -0.045 ----- RESID 242 (N): -0.984 0.223 0.241 -0.073 2.465 0.377 RESID 243 (C): 0.732 -0.942 2.720 4.465 0.981 -1.062 RESID 244 (K): 1.989 -0.073 1.574 1.161 0.412 0.197 RESID 245 (Y): -0.065 0.207 1.555 2.458 3.507 0.096 RESID 246 (E): -1.106 -0.043 -0.513 3.586 0.628 0.807 RESID 247 (W): 3.743 0.777 -0.434 -1.855 3.182 1.103 RESID 248 (F): -2.325 -0.028 1.498 0.230 -0.974 0.536 RESID 249 (H): 6.618 -0.159 2.919 3.508 -2.087 0.435 RESID 250 (Y): 3.921 -0.111 1.492 -1.819 -1.816 -0.367 RESID 251 (D): -3.145 0.179 1.816 0.880 0.355 0.509 RESID 252 (C): -0.444 -0.182 -0.180 1.265 2.352 -0.629 RESID 253 (V): -9.944 0.721 -1.600 -3.404 -0.032 -0.429 RESID 254 (N): 1.308 0.013 -0.073 0.760 0.481 -0.084 RESID 255 (L): -2.217 0.001 -0.224 -1.228 2.015 0.231 RESID 256 (K): -2.083 0.100 -0.472 -1.156 1.417 -0.003 RESID 257 (E): -0.787 0.104 ----- 0.417 -0.761 -0.349 RESID 258 (P): ----- -0.388 ----- -0.549 -0.429 ----- RESID 259 (P): ----- -0.217 -0.250 0.011 -0.489 ----- RESID 260 (K): 2.858 0.024 -0.728 -1.031 -0.214 -0.003 RESID 261 (G): 3.223 ----- 0.372 -0.080 ----- 0.229 RESID 262 (T): 1.280 -0.171 -0.229 -0.003 1.290 -0.302 RESID 263 (W): -2.000 -0.516 -2.182 2.793 0.676 0.750 RESID 264 (Y): -5.246 0.592 -1.724 -1.991 3.740 -1.477 RESID 265 (C): 2.658 -0.018 ----- 1.895 1.837 1.129 RESID 266 (P): ----- 0.146 0.262 -0.863 0.648 ----- RESID 267 (E): -0.628 0.162 -0.161 -0.519 3.513 -0.479 RESID 268 (C): 4.004 -0.632 -1.494 0.882 4.306 0.505 RESID 269 (K): -0.883 -0.506 -2.256 -1.976 -0.162 -0.149 RESID 270 (I): 4.744 -0.059 ----- -1.648 -0.235 -0.054 DATA CS_STAT_INFO N RMS: 5.885 ppm Count: 43 Average Difference: 0.816 +/- 5.897 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 51 Average Difference: 0.071 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.306 ppm Count: 42 Average Difference: -0.263 +/- 1.295 ppm DATA CS_STAT_INFO CA RMS: 1.655 ppm Count: 48 Average Difference: -0.273 +/- 1.650 ppm DATA CS_STAT_INFO CB RMS: 1.833 ppm Count: 45 Average Difference: -0.830 +/- 1.652 ppm DATA CS_STAT_INFO HN RMS: 0.713 ppm Count: 43 Average Difference: -0.012 +/- 0.722 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 122.006 1.582 RESID 223 (L): HA 4.037 4.037 4.640 -0.603 RESID 223 (L): C 175.379 175.379 174.540 0.839 RESID 223 (L): CA 53.419 53.419 55.361 -1.942 RESID 223 (L): CB 42.760 42.760 43.372 -0.612 RESID 223 (L): H 7.948 7.948 7.755 0.193 RESID 224 (Y): N 120.500 120.500 123.334 -2.834 RESID 224 (Y): HA 4.859 4.859 4.925 -0.066 RESID 224 (Y): C 174.240 174.240 173.864 0.376 RESID 224 (Y): CA 57.122 57.122 57.554 -0.432 RESID 224 (Y): CB 42.671 42.671 40.876 1.795 RESID 224 (Y): H 8.325 8.325 8.446 -0.121 RESID 225 (C): N 115.156 115.156 121.924 -6.768 RESID 225 (C): HA 3.217 3.217 4.286 -1.069 RESID 225 (C): C 174.113 174.113 173.826 0.287 RESID 225 (C): CA 60.082 60.082 58.453 1.629 RESID 225 (C): CB 29.992 29.992 30.547 -0.555 RESID 225 (C): H 7.140 7.140 8.734 -1.594 RESID 226 (F): N 125.237 125.237 124.221 1.016 RESID 226 (F): HA 3.771 3.771 4.510 -0.739 RESID 226 (F): C 178.315 178.315 176.716 1.599 RESID 226 (F): CA 59.592 59.592 60.849 -1.257 RESID 226 (F): CB 38.649 38.649 39.584 -0.935 RESID 226 (F): H 8.041 8.041 8.741 -0.700 RESID 227 (C): N 117.426 117.426 115.739 1.687 RESID 227 (C): HA 4.493 4.493 4.530 -0.037 RESID 227 (C): C 174.749 174.749 174.558 0.191 RESID 227 (C): CA 59.028 59.028 58.362 0.666 RESID 227 (C): CB 29.453 29.453 27.636 1.817 RESID 227 (C): H 7.298 7.298 8.255 -0.957 RESID 228 (Q): N 119.767 119.767 118.132 1.635 RESID 228 (Q): HA 3.901 3.901 4.081 -0.180 RESID 228 (Q): C 173.816 173.816 174.573 -0.757 RESID 228 (Q): CA 55.861 55.861 57.171 -1.310 RESID 228 (Q): CB 27.155 27.155 26.771 0.384 RESID 228 (Q): H 7.641 7.641 7.907 -0.266 RESID 229 (R): N 118.142 118.142 120.007 -1.865 RESID 229 (R): HA 4.874 4.874 4.556 0.318 RESID 229 (R): C 176.249 176.249 174.089 2.160 RESID 229 (R): CA 55.006 55.006 54.950 0.056 RESID 229 (R): CB 36.452 36.452 33.049 3.403 RESID 229 (R): H 7.989 7.989 7.986 0.003 RESID 230 (V): N 112.689 112.689 119.913 -7.224 RESID 230 (V): HA 4.540 4.540 4.306 0.234 RESID 230 (V): C 176.016 176.016 176.548 -0.532 RESID 230 (V): CA 61.340 61.340 62.105 -0.765 RESID 230 (V): CB 32.878 32.878 33.008 -0.130 RESID 230 (V): H 7.898 7.898 8.402 -0.504 RESID 231 (S): N 114.642 114.642 121.052 -6.410 RESID 231 (S): HA 4.001 4.001 4.657 -0.656 RESID 231 (S): C 174.254 174.254 173.899 0.355 RESID 231 (S): CA 59.148 59.148 57.749 1.399 RESID 231 (S): CB 63.231 63.231 62.232 0.999 RESID 231 (S): H 8.652 8.652 8.455 0.197 RESID 232 (F): N 119.930 119.930 125.671 -5.741 RESID 232 (F): HA 4.607 4.607 4.402 0.205 RESID 232 (F): C 174.431 174.431 176.235 -1.804 RESID 232 (F): CA 57.609 57.609 58.441 -0.833 RESID 232 (F): CB 39.959 39.959 38.421 1.538 RESID 232 (F): H 7.301 7.301 7.991 -0.690 RESID 233 (G): N 108.767 108.767 113.494 -4.727 RESID 233 (G): C 173.193 173.193 173.860 -0.667 RESID 233 (G): CA 45.619 45.619 44.980 0.639 RESID 233 (G): H 8.615 8.615 8.059 0.556 RESID 234 (E): N 121.866 121.866 118.822 3.044 RESID 234 (E): HA 3.964 3.964 4.711 -0.747 RESID 234 (E): C 176.178 176.178 175.107 1.071 RESID 234 (E): CA 56.180 56.180 55.217 0.963 RESID 234 (E): CB 27.966 27.966 28.749 -0.783 RESID 234 (E): H 8.209 8.209 8.681 -0.472 RESID 235 (M): N 122.508 122.508 119.495 3.013 RESID 235 (M): HA 5.404 5.404 5.474 -0.070 RESID 235 (M): C 174.696 174.696 174.872 -0.176 RESID 235 (M): CA 53.308 53.308 55.006 -1.698 RESID 235 (M): CB 35.941 35.941 34.977 0.964 RESID 235 (M): H 8.216 8.216 7.876 0.340 RESID 236 (V): HA 4.664 4.664 4.430 0.234 RESID 236 (V): CA 58.706 58.706 59.773 -1.067 RESID 236 (V): CB 35.196 35.196 34.516 0.680 RESID 237 (A): N 101.053 101.053 130.242 -29.189 RESID 237 (A): HA 4.482 4.482 4.367 0.115 RESID 237 (A): C 176.645 176.645 175.978 0.667 RESID 237 (A): CA 49.899 49.899 50.673 -0.774 RESID 237 (A): CB 17.978 17.978 19.980 -2.002 RESID 237 (A): H 7.980 7.980 8.219 -0.239 RESID 238 (C): N 123.507 123.507 119.550 3.957 RESID 238 (C): HA 4.704 4.704 5.256 -0.552 RESID 238 (C): C 176.963 176.963 173.844 3.119 RESID 238 (C): CA 59.436 59.436 57.294 2.142 RESID 238 (C): CB 33.071 33.071 30.115 2.956 RESID 238 (C): H 8.236 8.236 7.899 0.337 RESID 239 (D): N 128.517 128.517 126.360 2.157 RESID 239 (D): HA 4.683 4.683 4.808 -0.125 RESID 239 (D): C 176.136 176.136 175.296 0.840 RESID 239 (D): CA 56.231 56.231 53.439 2.792 RESID 239 (D): CB 41.347 41.347 42.668 -1.321 RESID 239 (D): H 8.884 8.884 8.223 0.661 RESID 240 (G): N 119.962 119.962 109.941 10.021 RESID 240 (G): CA 43.383 43.383 42.844 0.539 RESID 240 (G): H 10.294 10.294 7.866 2.428 RESID 241 (P): HA 4.346 4.346 4.275 0.071 RESID 241 (P): C 177.128 177.128 176.496 0.632 RESID 241 (P): CA 64.238 64.238 63.807 0.431 RESID 241 (P): CB 32.150 32.150 32.420 -0.270 RESID 242 (N): N 117.169 117.169 118.031 -0.862 RESID 242 (N): HA 4.895 4.895 4.697 0.199 RESID 242 (N): C 174.339 174.339 174.084 0.255 RESID 242 (N): CA 51.697 51.697 53.008 -1.311 RESID 242 (N): CB 39.282 39.282 38.636 0.646 RESID 242 (N): H 8.817 8.817 8.236 0.582 RESID 243 (C): N 123.449 123.449 124.838 -1.389 RESID 243 (C): HA 3.558 3.558 4.518 -0.960 RESID 243 (C): C 177.191 177.191 174.608 2.583 RESID 243 (C): CA 63.177 63.177 58.379 4.798 RESID 243 (C): CB 30.857 30.857 28.750 2.107 RESID 243 (C): H 7.180 7.180 8.770 -1.590 RESID 244 (K): N 128.071 128.071 126.845 1.226 RESID 244 (K): HA 3.892 3.892 3.872 0.020 RESID 244 (K): C 177.282 177.282 176.583 0.699 RESID 244 (K): CA 58.476 58.476 57.662 0.814 RESID 244 (K): CB 32.525 32.525 32.664 -0.139 RESID 244 (K): H 8.599 8.599 8.582 0.017 RESID 245 (Y): N 118.447 118.447 117.788 0.659 RESID 245 (Y): HA 4.717 4.717 4.276 0.441 RESID 245 (Y): C 177.944 177.944 176.230 1.714 RESID 245 (Y): CA 58.352 58.352 57.475 0.877 RESID 245 (Y): CB 40.137 40.137 36.793 3.344 RESID 245 (Y): H 8.000 8.000 7.532 0.468 RESID 246 (E): N 118.160 118.160 117.852 0.308 RESID 246 (E): HA 3.808 3.808 3.901 -0.093 RESID 246 (E): C 175.841 175.841 176.318 -0.477 RESID 246 (E): CA 63.429 63.429 59.658 3.771 RESID 246 (E): CB 30.123 30.123 29.507 0.616 RESID 246 (E): H 8.893 8.893 7.243 1.650 RESID 247 (W): N 122.482 122.482 118.280 4.202 RESID 247 (W): HA 5.290 5.290 4.833 0.457 RESID 247 (W): C 174.811 174.811 175.804 -0.993 RESID 247 (W): CA 55.906 55.906 57.477 -1.571 RESID 247 (W): CB 32.992 32.992 30.742 2.250 RESID 247 (W): H 8.858 8.858 7.597 1.261 RESID 248 (F): N 116.496 116.496 117.286 -0.790 RESID 248 (F): HA 4.657 4.657 4.885 -0.228 RESID 248 (F): C 176.072 176.072 174.197 1.875 RESID 248 (F): CA 56.114 56.114 56.008 0.106 RESID 248 (F): CB 42.586 42.586 43.846 -1.260 RESID 248 (F): H 9.214 9.214 8.775 0.439 RESID 249 (H): N 121.988 121.988 117.113 4.875 RESID 249 (H): HA 4.801 4.801 5.547 -0.746 RESID 249 (H): C 178.067 178.067 175.947 2.120 RESID 249 (H): CA 57.861 57.861 53.994 3.867 RESID 249 (H): CB 30.169 30.169 32.127 -1.958 RESID 249 (H): H 8.425 8.425 8.116 0.309 RESID 250 (Y): N 125.011 125.011 122.866 2.145 RESID 250 (Y): HA 3.881 3.881 4.029 -0.148 RESID 250 (Y): C 178.897 178.897 177.280 1.617 RESID 250 (Y): CA 61.305 61.305 63.161 -1.856 RESID 250 (Y): CB 36.633 36.633 38.124 -1.491 RESID 250 (Y): H 8.506 8.506 8.400 0.105 RESID 251 (D): N 114.145 114.145 118.765 -4.620 RESID 251 (D): HA 4.615 4.615 4.438 0.177 RESID 251 (D): C 179.220 179.220 178.436 0.784 RESID 251 (D): CA 57.333 57.333 57.557 -0.224 RESID 251 (D): CB 40.576 40.576 40.966 -0.390 RESID 251 (D): H 9.037 9.037 8.575 0.462 RESID 252 (C): N 118.455 118.455 117.880 0.575 RESID 252 (C): HA 4.220 4.220 4.370 -0.150 RESID 252 (C): C 176.843 176.843 176.900 -0.057 RESID 252 (C): CA 62.814 62.814 61.465 1.349 RESID 252 (C): CB 29.902 29.902 27.028 2.874 RESID 252 (C): H 7.340 7.340 8.039 -0.699 RESID 253 (V): N 106.597 106.597 116.294 -9.697 RESID 253 (V): HA 4.723 4.723 4.061 0.662 RESID 253 (V): C 174.240 174.240 175.738 -1.498 RESID 253 (V): CA 60.181 60.181 63.227 -3.046 RESID 253 (V): CB 31.314 31.314 31.466 -0.152 RESID 253 (V): H 7.204 7.204 7.744 -0.540 RESID 254 (N): N 116.291 116.291 114.394 1.897 RESID 254 (N): HA 4.378 4.378 4.339 0.039 RESID 254 (N): C 174.226 174.226 174.159 0.067 RESID 254 (N): CA 54.582 54.582 54.453 0.129 RESID 254 (N): CB 37.360 37.360 36.916 0.444 RESID 254 (N): H 7.689 7.689 7.749 -0.060 RESID 255 (L): N 118.583 118.583 119.500 -0.917 RESID 255 (L): HA 4.398 4.398 4.357 0.041 RESID 255 (L): C 177.013 177.013 176.603 0.410 RESID 255 (L): CA 54.242 54.242 55.192 -0.950 RESID 255 (L): CB 44.055 44.055 41.975 2.080 RESID 255 (L): H 7.964 7.964 7.474 0.490 RESID 256 (K): N 119.435 119.435 122.732 -3.297 RESID 256 (K): HA 4.426 4.426 4.371 0.055 RESID 256 (K): C 175.527 175.527 175.401 0.126 RESID 256 (K): CA 55.595 55.595 55.779 -0.184 RESID 256 (K): CB 34.121 34.121 32.744 1.377 RESID 256 (K): H 8.724 8.724 8.488 0.236 RESID 257 (E): N 117.177 117.177 118.516 -1.339 RESID 257 (E): HA 4.803 4.803 4.547 0.256 RESID 257 (E): CA 53.258 53.258 53.306 -0.048 RESID 257 (E): CB 30.332 30.332 29.671 0.661 RESID 257 (E): H 7.457 7.457 7.657 -0.200 RESID 258 (P): HA 4.474 4.474 4.768 -0.294 RESID 258 (P): CA 61.331 61.331 61.776 -0.445 RESID 258 (P): CB 30.980 30.980 31.331 -0.351 RESID 259 (P): HA 4.325 4.325 4.483 -0.158 RESID 259 (P): C 176.772 176.772 176.707 0.065 RESID 259 (P): CA 62.673 62.673 62.842 -0.169 RESID 259 (P): CB 32.154 32.154 32.501 -0.347 RESID 260 (K): N 122.454 122.454 125.112 -2.658 RESID 260 (K): HA 4.299 4.299 4.407 -0.108 RESID 260 (K): C 176.730 176.730 177.312 -0.582 RESID 260 (K): CA 56.086 56.086 56.750 -0.664 RESID 260 (K): CB 32.547 32.547 32.588 -0.041 RESID 260 (K): H 8.582 8.582 8.447 0.136 RESID 261 (G): N 110.981 110.981 113.734 -2.753 RESID 261 (G): C 173.420 173.420 173.814 -0.394 RESID 261 (G): CA 44.793 44.793 44.397 0.396 RESID 261 (G): H 8.033 8.033 8.566 -0.533 RESID 262 (T): N 116.671 116.671 113.864 2.807 RESID 262 (T): HA 4.167 4.167 4.301 -0.134 RESID 262 (T): C 173.978 173.978 174.182 -0.204 RESID 262 (T): CA 62.105 62.105 61.739 0.366 RESID 262 (T): CB 70.480 70.480 68.604 1.876 RESID 262 (T): H 7.999 7.999 8.192 -0.193 RESID 263 (W): N 127.611 127.611 128.814 -1.203 RESID 263 (W): HA 4.316 4.316 4.620 -0.304 RESID 263 (W): C 172.019 172.019 173.750 -1.731 RESID 263 (W): CA 59.469 59.469 57.657 1.812 RESID 263 (W): CB 31.310 31.310 30.773 0.537 RESID 263 (W): H 9.193 9.193 8.324 0.869 RESID 264 (Y): N 123.004 123.004 125.119 -2.115 RESID 264 (Y): HA 5.058 5.058 4.344 0.714 RESID 264 (Y): C 173.605 173.605 174.675 -1.070 RESID 264 (Y): CA 54.381 54.381 56.096 -1.715 RESID 264 (Y): CB 41.766 41.766 39.425 2.341 RESID 264 (Y): H 6.701 6.701 7.512 -0.811 RESID 265 (C): N 126.052 126.052 122.388 3.664 RESID 265 (C): HA 3.652 3.652 3.745 -0.093 RESID 265 (C): CA 57.264 57.264 55.229 2.035 RESID 265 (C): CB 29.034 29.034 27.229 1.805 RESID 265 (C): H 9.180 9.180 7.992 1.188 RESID 266 (P): HA 4.031 4.031 3.961 0.070 RESID 266 (P): C 178.125 178.125 178.414 -0.289 RESID 266 (P): CA 65.305 65.305 65.847 -0.541 RESID 266 (P): CB 32.255 32.255 31.618 0.637 RESID 267 (E): N 116.083 116.083 118.871 -2.788 RESID 267 (E): HA 4.230 4.230 3.982 0.248 RESID 267 (E): C 178.032 178.032 178.259 -0.227 RESID 267 (E): CA 58.372 58.372 59.631 -1.259 RESID 267 (E): CB 31.390 31.390 29.253 2.137 RESID 267 (E): H 8.123 8.123 8.150 -0.027 RESID 268 (C): N 123.034 123.034 116.412 6.622 RESID 268 (C): HA 3.961 3.961 4.351 -0.390 RESID 268 (C): C 175.782 175.782 176.630 -0.848 RESID 268 (C): CA 62.290 62.290 61.496 0.794 RESID 268 (C): CB 30.916 30.916 26.363 4.553 RESID 268 (C): H 8.259 8.259 7.826 0.433 RESID 269 (K): N 118.837 118.837 120.351 -1.514 RESID 269 (K): HA 3.546 3.546 4.033 -0.487 RESID 269 (K): C 175.457 175.457 177.596 -2.139 RESID 269 (K): CA 57.066 57.066 58.950 -1.884 RESID 269 (K): CB 32.513 32.513 32.917 -0.404 RESID 269 (K): H 7.513 7.513 7.846 -0.333 RESID 270 (I): N 122.501 122.501 118.001 4.500 RESID 270 (I): HA 3.998 3.998 4.045 -0.047 RESID 270 (I): CA 61.024 61.024 62.858 -1.834 RESID 270 (I): CB 38.645 38.645 38.132 0.513 RESID 270 (I): H 7.508 7.508 7.557 -0.049 N HA C CA CB H RESID 224 (Y): -2.834 -0.066 0.376 -0.432 1.795 -0.121 RESID 225 (C): -6.768 -1.069 0.287 1.629 -0.555 -1.594 RESID 226 (F): 1.016 -0.739 1.599 -1.257 -0.935 -0.700 RESID 227 (C): 1.687 -0.037 0.191 0.666 1.817 -0.957 RESID 228 (Q): 1.635 -0.180 -0.757 -1.310 0.384 -0.266 RESID 229 (R): -1.865 0.318 2.160 0.056 3.403 0.003 RESID 230 (V): -7.224 0.234 -0.532 -0.765 -0.130 -0.504 RESID 231 (S): -6.410 -0.656 0.355 1.399 0.999 0.197 RESID 232 (F): -5.741 0.205 -1.804 -0.833 1.538 -0.690 RESID 233 (G): -4.727 ----- -0.667 0.639 ----- 0.556 RESID 234 (E): 3.044 -0.747 1.071 0.963 -0.783 -0.472 RESID 235 (M): 3.013 -0.070 -0.176 -1.698 0.964 0.340 RESID 236 (V): ----- 0.234 ----- -1.067 0.680 ----- RESID 237 (A): -29.189 0.115 0.667 -0.774 -2.002 -0.239 RESID 238 (C): 3.957 -0.552 3.119 2.142 2.956 0.337 RESID 239 (D): 2.157 -0.125 0.840 2.792 -1.321 0.661 RESID 240 (G): 10.021 ----- ----- 0.539 ----- 2.428 RESID 241 (P): ----- 0.071 0.632 0.431 -0.270 ----- RESID 242 (N): -0.862 0.199 0.255 -1.311 0.646 0.582 RESID 243 (C): -1.389 -0.960 2.583 4.798 2.107 -1.590 RESID 244 (K): 1.226 0.020 0.699 0.814 -0.139 0.017 RESID 245 (Y): 0.659 0.441 1.714 0.877 3.344 0.468 RESID 246 (E): 0.308 -0.093 -0.477 3.771 0.616 1.650 RESID 247 (W): 4.202 0.457 -0.993 -1.571 2.250 1.261 RESID 248 (F): -0.790 -0.228 1.875 0.106 -1.260 0.439 RESID 249 (H): 4.875 -0.746 2.120 3.867 -1.958 0.309 RESID 250 (Y): 2.145 -0.148 1.617 -1.856 -1.491 0.105 RESID 251 (D): -4.620 0.177 0.784 -0.224 -0.390 0.462 RESID 252 (C): 0.575 -0.150 -0.057 1.349 2.874 -0.699 RESID 253 (V): -9.697 0.662 -1.498 -3.046 -0.152 -0.540 RESID 254 (N): 1.897 0.039 0.067 0.129 0.444 -0.060 RESID 255 (L): -0.917 0.041 0.410 -0.950 2.080 0.490 RESID 256 (K): -3.297 0.055 0.126 -0.184 1.377 0.236 RESID 257 (E): -1.339 0.256 ----- -0.048 0.661 -0.200 RESID 258 (P): ----- -0.294 ----- -0.445 -0.351 ----- RESID 259 (P): ----- -0.158 0.065 -0.169 -0.347 ----- RESID 260 (K): -2.658 -0.108 -0.582 -0.664 -0.041 0.136 RESID 261 (G): -2.753 ----- -0.394 0.396 ----- -0.533 RESID 262 (T): 2.807 -0.134 -0.204 0.366 1.876 -0.193 RESID 263 (W): -1.203 -0.304 -1.731 1.812 0.537 0.869 RESID 264 (Y): -2.115 0.714 -1.070 -1.715 2.341 -0.811 RESID 265 (C): 3.664 -0.093 ----- 2.035 1.805 1.188 RESID 266 (P): ----- 0.070 -0.289 -0.541 0.637 ----- RESID 267 (E): -2.788 0.248 -0.227 -1.259 2.137 -0.027 RESID 268 (C): 6.622 -0.390 -0.848 0.794 4.553 0.433 RESID 269 (K): -1.514 -0.487 -2.139 -1.884 -0.404 -0.333 RESID 270 (I): 4.500 -0.047 ----- -1.834 0.513 -0.049 DATA CS_STAT_INFO N RMS: 5.918 ppm Count: 43 Average Difference: 0.909 +/- 5.917 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 51 Average Difference: 0.084 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.200 ppm Count: 42 Average Difference: -0.238 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.624 ppm Count: 48 Average Difference: -0.096 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 1.654 ppm Count: 45 Average Difference: -0.715 +/- 1.508 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 43 Average Difference: -0.065 +/- 0.761 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 124.117 -0.529 RESID 223 (L): HA 4.037 4.037 4.118 -0.081 RESID 223 (L): C 175.379 175.379 174.494 0.885 RESID 223 (L): CA 53.419 53.419 55.044 -1.625 RESID 223 (L): CB 42.760 42.760 40.790 1.970 RESID 223 (L): H 7.948 7.948 7.653 0.295 RESID 224 (Y): N 120.500 120.500 123.775 -3.275 RESID 224 (Y): HA 4.859 4.859 4.784 0.075 RESID 224 (Y): C 174.240 174.240 173.622 0.618 RESID 224 (Y): CA 57.122 57.122 57.392 -0.270 RESID 224 (Y): CB 42.671 42.671 41.560 1.111 RESID 224 (Y): H 8.325 8.325 7.895 0.430 RESID 225 (C): N 115.156 115.156 121.715 -6.559 RESID 225 (C): HA 3.217 3.217 3.667 -0.450 RESID 225 (C): C 174.113 174.113 173.337 0.776 RESID 225 (C): CA 60.082 60.082 57.923 2.159 RESID 225 (C): CB 29.992 29.992 29.839 0.153 RESID 225 (C): H 7.140 7.140 8.156 -1.016 RESID 226 (F): N 125.237 125.237 123.557 1.680 RESID 226 (F): HA 3.771 3.771 4.195 -0.424 RESID 226 (F): C 178.315 178.315 175.951 2.364 RESID 226 (F): CA 59.592 59.592 60.633 -1.041 RESID 226 (F): CB 38.649 38.649 39.308 -0.659 RESID 226 (F): H 8.041 8.041 8.914 -0.873 RESID 227 (C): N 117.426 117.426 115.905 1.521 RESID 227 (C): HA 4.493 4.493 4.577 -0.084 RESID 227 (C): C 174.749 174.749 174.535 0.214 RESID 227 (C): CA 59.028 59.028 58.403 0.625 RESID 227 (C): CB 29.453 29.453 27.644 1.809 RESID 227 (C): H 7.298 7.298 8.004 -0.706 RESID 228 (Q): N 119.767 119.767 118.174 1.593 RESID 228 (Q): HA 3.901 3.901 3.795 0.106 RESID 228 (Q): C 173.816 173.816 174.444 -0.628 RESID 228 (Q): CA 55.861 55.861 57.055 -1.194 RESID 228 (Q): CB 27.155 27.155 26.364 0.791 RESID 228 (Q): H 7.641 7.641 7.618 0.023 RESID 229 (R): N 118.142 118.142 120.273 -2.131 RESID 229 (R): HA 4.874 4.874 4.627 0.247 RESID 229 (R): C 176.249 176.249 174.822 1.427 RESID 229 (R): CA 55.006 55.006 54.504 0.502 RESID 229 (R): CB 36.452 36.452 33.409 3.043 RESID 229 (R): H 7.989 7.989 7.985 0.004 RESID 230 (V): N 112.689 112.689 118.554 -5.865 RESID 230 (V): HA 4.540 4.540 4.119 0.421 RESID 230 (V): C 176.016 176.016 175.168 0.848 RESID 230 (V): CA 61.340 61.340 61.778 -0.438 RESID 230 (V): CB 32.878 32.878 32.200 0.678 RESID 230 (V): H 7.898 7.898 8.391 -0.493 RESID 231 (S): N 114.642 114.642 118.789 -4.147 RESID 231 (S): HA 4.001 4.001 4.713 -0.712 RESID 231 (S): C 174.254 174.254 173.401 0.853 RESID 231 (S): CA 59.148 59.148 57.849 1.300 RESID 231 (S): CB 63.231 63.231 63.644 -0.413 RESID 231 (S): H 8.652 8.652 8.573 0.079 RESID 232 (F): N 119.930 119.930 126.765 -6.835 RESID 232 (F): HA 4.607 4.607 4.621 -0.014 RESID 232 (F): C 174.431 174.431 176.514 -2.083 RESID 232 (F): CA 57.609 57.609 57.698 -0.089 RESID 232 (F): CB 39.959 39.959 40.722 -0.763 RESID 232 (F): H 7.301 7.301 8.292 -0.991 RESID 233 (G): N 108.767 108.767 113.671 -4.904 RESID 233 (G): C 173.193 173.193 173.006 0.187 RESID 233 (G): CA 45.619 45.619 44.994 0.625 RESID 233 (G): H 8.615 8.615 8.340 0.275 RESID 234 (E): N 121.866 121.866 119.903 1.963 RESID 234 (E): HA 3.964 3.964 4.693 -0.729 RESID 234 (E): C 176.178 176.178 175.152 1.026 RESID 234 (E): CA 56.180 56.180 55.511 0.669 RESID 234 (E): CB 27.966 27.966 31.011 -3.045 RESID 234 (E): H 8.209 8.209 8.267 -0.058 RESID 235 (M): N 122.508 122.508 123.474 -0.966 RESID 235 (M): HA 5.404 5.404 5.293 0.111 RESID 235 (M): C 174.696 174.696 175.230 -0.534 RESID 235 (M): CA 53.308 53.308 54.564 -1.256 RESID 235 (M): CB 35.941 35.941 33.943 1.998 RESID 235 (M): H 8.216 8.216 8.734 -0.518 RESID 236 (V): HA 4.664 4.664 4.007 0.657 RESID 236 (V): CA 58.706 58.706 59.358 -0.652 RESID 236 (V): CB 35.196 35.196 34.275 0.921 RESID 237 (A): N 101.053 101.053 130.018 -28.965 RESID 237 (A): HA 4.482 4.482 4.667 -0.185 RESID 237 (A): C 176.645 176.645 176.109 0.536 RESID 237 (A): CA 49.899 49.899 50.400 -0.501 RESID 237 (A): CB 17.978 17.978 20.163 -2.185 RESID 237 (A): H 7.980 7.980 7.965 0.015 RESID 238 (C): N 123.507 123.507 119.506 4.001 RESID 238 (C): HA 4.704 4.704 5.472 -0.768 RESID 238 (C): C 176.963 176.963 174.514 2.449 RESID 238 (C): CA 59.436 59.436 57.323 2.113 RESID 238 (C): CB 33.071 33.071 30.159 2.912 RESID 238 (C): H 8.236 8.236 8.028 0.208 RESID 239 (D): N 128.517 128.517 127.054 1.463 RESID 239 (D): HA 4.683 4.683 4.679 0.004 RESID 239 (D): C 176.136 176.136 175.270 0.866 RESID 239 (D): CA 56.231 56.231 53.753 2.478 RESID 239 (D): CB 41.347 41.347 41.205 0.142 RESID 239 (D): H 8.884 8.884 8.275 0.609 RESID 240 (G): N 119.962 119.962 110.070 9.892 RESID 240 (G): CA 43.383 43.383 43.237 0.146 RESID 240 (G): H 10.294 10.294 8.067 2.227 RESID 241 (P): HA 4.346 4.346 4.244 0.102 RESID 241 (P): C 177.128 177.128 176.740 0.388 RESID 241 (P): CA 64.238 64.238 63.818 0.420 RESID 241 (P): CB 32.150 32.150 32.265 -0.115 RESID 242 (N): N 117.169 117.169 118.165 -0.996 RESID 242 (N): HA 4.895 4.895 4.814 0.081 RESID 242 (N): C 174.339 174.339 174.088 0.251 RESID 242 (N): CA 51.697 51.697 52.408 -0.711 RESID 242 (N): CB 39.282 39.282 37.975 1.307 RESID 242 (N): H 8.817 8.817 8.504 0.313 RESID 243 (C): N 123.449 123.449 121.947 1.502 RESID 243 (C): HA 3.558 3.558 4.629 -1.071 RESID 243 (C): C 177.191 177.191 174.557 2.634 RESID 243 (C): CA 63.177 63.177 58.868 4.309 RESID 243 (C): CB 30.857 30.857 28.625 2.232 RESID 243 (C): H 7.180 7.180 8.682 -1.502 RESID 244 (K): N 128.071 128.071 125.160 2.911 RESID 244 (K): HA 3.892 3.892 4.085 -0.193 RESID 244 (K): C 177.282 177.282 176.793 0.489 RESID 244 (K): CA 58.476 58.476 57.892 0.584 RESID 244 (K): CB 32.525 32.525 32.626 -0.101 RESID 244 (K): H 8.599 8.599 8.478 0.121 RESID 245 (Y): N 118.447 118.447 117.989 0.458 RESID 245 (Y): HA 4.717 4.717 4.517 0.200 RESID 245 (Y): C 177.944 177.944 176.791 1.153 RESID 245 (Y): CA 58.352 58.352 55.781 2.571 RESID 245 (Y): CB 40.137 40.137 36.247 3.890 RESID 245 (Y): H 8.000 8.000 8.138 -0.138 RESID 246 (E): N 118.160 118.160 118.828 -0.668 RESID 246 (E): HA 3.808 3.808 4.031 -0.223 RESID 246 (E): C 175.841 175.841 176.801 -0.960 RESID 246 (E): CA 63.429 63.429 59.872 3.557 RESID 246 (E): CB 30.123 30.123 29.588 0.535 RESID 246 (E): H 8.893 8.893 8.194 0.699 RESID 247 (W): N 122.482 122.482 119.264 3.218 RESID 247 (W): HA 5.290 5.290 4.560 0.730 RESID 247 (W): C 174.811 174.811 175.609 -0.798 RESID 247 (W): CA 55.906 55.906 58.613 -2.707 RESID 247 (W): CB 32.992 32.992 29.873 3.119 RESID 247 (W): H 8.858 8.858 7.698 1.160 RESID 248 (F): N 116.496 116.496 118.073 -1.577 RESID 248 (F): HA 4.657 4.657 4.821 -0.164 RESID 248 (F): C 176.072 176.072 174.381 1.691 RESID 248 (F): CA 56.114 56.114 56.321 -0.207 RESID 248 (F): CB 42.586 42.586 43.975 -1.389 RESID 248 (F): H 9.214 9.214 8.718 0.496 RESID 249 (H): N 121.988 121.988 117.440 4.548 RESID 249 (H): HA 4.801 4.801 5.328 -0.527 RESID 249 (H): C 178.067 178.067 175.447 2.620 RESID 249 (H): CA 57.861 57.861 54.178 3.683 RESID 249 (H): CB 30.169 30.169 31.510 -1.341 RESID 249 (H): H 8.425 8.425 8.183 0.242 RESID 250 (Y): N 125.011 125.011 124.178 0.833 RESID 250 (Y): HA 3.881 3.881 3.957 -0.076 RESID 250 (Y): C 178.897 178.897 177.020 1.877 RESID 250 (Y): CA 61.305 61.305 62.885 -1.580 RESID 250 (Y): CB 36.633 36.633 38.502 -1.869 RESID 250 (Y): H 8.506 8.506 9.060 -0.554 RESID 251 (D): N 114.145 114.145 118.240 -4.095 RESID 251 (D): HA 4.615 4.615 4.507 0.108 RESID 251 (D): C 179.220 179.220 178.351 0.869 RESID 251 (D): CA 57.333 57.333 56.935 0.397 RESID 251 (D): CB 40.576 40.576 40.913 -0.337 RESID 251 (D): H 9.037 9.037 8.382 0.655 RESID 252 (C): N 118.455 118.455 117.746 0.709 RESID 252 (C): HA 4.220 4.220 4.421 -0.201 RESID 252 (C): C 176.843 176.843 175.983 0.860 RESID 252 (C): CA 62.814 62.814 61.086 1.728 RESID 252 (C): CB 29.902 29.902 27.004 2.898 RESID 252 (C): H 7.340 7.340 7.924 -0.584 RESID 253 (V): N 106.597 106.597 116.176 -9.579 RESID 253 (V): HA 4.723 4.723 4.403 0.320 RESID 253 (V): C 174.240 174.240 174.983 -0.743 RESID 253 (V): CA 60.181 60.181 60.758 -0.577 RESID 253 (V): CB 31.314 31.314 31.339 -0.025 RESID 253 (V): H 7.204 7.204 7.356 -0.152 RESID 254 (N): N 116.291 116.291 114.147 2.144 RESID 254 (N): HA 4.378 4.378 4.412 -0.034 RESID 254 (N): C 174.226 174.226 174.878 -0.652 RESID 254 (N): CA 54.582 54.582 54.794 -0.212 RESID 254 (N): CB 37.360 37.360 37.620 -0.260 RESID 254 (N): H 7.689 7.689 7.652 0.037 RESID 255 (L): N 118.583 118.583 119.726 -1.143 RESID 255 (L): HA 4.398 4.398 4.358 0.040 RESID 255 (L): C 177.013 177.013 177.094 -0.081 RESID 255 (L): CA 54.242 54.242 55.432 -1.190 RESID 255 (L): CB 44.055 44.055 42.334 1.721 RESID 255 (L): H 7.964 7.964 7.902 0.062 RESID 256 (K): N 119.435 119.435 120.869 -1.434 RESID 256 (K): HA 4.426 4.426 4.439 -0.013 RESID 256 (K): C 175.527 175.527 176.601 -1.074 RESID 256 (K): CA 55.595 55.595 56.448 -0.853 RESID 256 (K): CB 34.121 34.121 33.479 0.642 RESID 256 (K): H 8.724 8.724 8.663 0.061 RESID 257 (E): N 117.177 117.177 120.460 -3.283 RESID 257 (E): HA 4.803 4.803 4.648 0.155 RESID 257 (E): CA 53.258 53.258 53.451 -0.193 RESID 257 (E): CB 30.332 30.332 30.487 -0.155 RESID 257 (E): H 7.457 7.457 7.795 -0.338 RESID 258 (P): HA 4.474 4.474 4.812 -0.338 RESID 258 (P): CA 61.331 61.331 62.137 -0.806 RESID 258 (P): CB 30.980 30.980 31.449 -0.469 RESID 259 (P): HA 4.325 4.325 4.515 -0.190 RESID 259 (P): C 176.772 176.772 176.652 0.120 RESID 259 (P): CA 62.673 62.673 63.058 -0.385 RESID 259 (P): CB 32.154 32.154 32.468 -0.314 RESID 260 (K): N 122.454 122.454 120.127 2.327 RESID 260 (K): HA 4.299 4.299 4.445 -0.146 RESID 260 (K): C 176.730 176.730 177.393 -0.663 RESID 260 (K): CA 56.086 56.086 57.312 -1.226 RESID 260 (K): CB 32.547 32.547 32.800 -0.252 RESID 260 (K): H 8.582 8.582 8.769 -0.187 RESID 261 (G): N 110.981 110.981 107.626 3.355 RESID 261 (G): C 173.420 173.420 173.159 0.261 RESID 261 (G): CA 44.793 44.793 44.596 0.197 RESID 261 (G): H 8.033 8.033 7.817 0.216 RESID 262 (T): N 116.671 116.671 114.076 2.595 RESID 262 (T): HA 4.167 4.167 4.158 0.009 RESID 262 (T): C 173.978 173.978 174.551 -0.573 RESID 262 (T): CA 62.105 62.105 62.080 0.025 RESID 262 (T): CB 70.480 70.480 68.700 1.780 RESID 262 (T): H 7.999 7.999 8.128 -0.129 RESID 263 (W): N 127.611 127.611 130.223 -2.612 RESID 263 (W): HA 4.316 4.316 4.707 -0.391 RESID 263 (W): C 172.019 172.019 173.923 -1.904 RESID 263 (W): CA 59.469 59.469 56.202 3.268 RESID 263 (W): CB 31.310 31.310 30.548 0.762 RESID 263 (W): H 9.193 9.193 8.281 0.912 RESID 264 (Y): N 123.004 123.004 128.537 -5.533 RESID 264 (Y): HA 5.058 5.058 4.502 0.556 RESID 264 (Y): C 173.605 173.605 175.213 -1.608 RESID 264 (Y): CA 54.381 54.381 56.197 -1.815 RESID 264 (Y): CB 41.766 41.766 37.222 4.544 RESID 264 (Y): H 6.701 6.701 8.050 -1.349 RESID 265 (C): N 126.052 126.052 122.245 3.807 RESID 265 (C): HA 3.652 3.652 3.486 0.166 RESID 265 (C): CA 57.264 57.264 55.807 1.457 RESID 265 (C): CB 29.034 29.034 26.956 2.078 RESID 265 (C): H 9.180 9.180 7.741 1.439 RESID 266 (P): HA 4.031 4.031 3.859 0.172 RESID 266 (P): C 178.125 178.125 178.429 -0.304 RESID 266 (P): CA 65.305 65.305 66.078 -0.773 RESID 266 (P): CB 32.255 32.255 31.695 0.560 RESID 267 (E): N 116.083 116.083 117.901 -1.818 RESID 267 (E): HA 4.230 4.230 4.038 0.192 RESID 267 (E): C 178.032 178.032 178.935 -0.903 RESID 267 (E): CA 58.372 58.372 59.250 -0.878 RESID 267 (E): CB 31.390 31.390 29.210 2.180 RESID 267 (E): H 8.123 8.123 8.529 -0.406 RESID 268 (C): N 123.034 123.034 116.729 6.305 RESID 268 (C): HA 3.961 3.961 4.306 -0.345 RESID 268 (C): C 175.782 175.782 176.668 -0.886 RESID 268 (C): CA 62.290 62.290 61.407 0.883 RESID 268 (C): CB 30.916 30.916 26.631 4.285 RESID 268 (C): H 8.259 8.259 7.928 0.331 RESID 269 (K): N 118.837 118.837 118.206 0.631 RESID 269 (K): HA 3.546 3.546 4.163 -0.617 RESID 269 (K): C 175.457 175.457 177.630 -2.173 RESID 269 (K): CA 57.066 57.066 57.849 -0.783 RESID 269 (K): CB 32.513 32.513 31.812 0.701 RESID 269 (K): H 7.513 7.513 7.741 -0.228 RESID 270 (I): N 122.501 122.501 119.111 3.390 RESID 270 (I): HA 3.998 3.998 4.120 -0.122 RESID 270 (I): CA 61.024 61.024 61.037 -0.013 RESID 270 (I): CB 38.645 38.645 37.407 1.238 RESID 270 (I): H 7.508 7.508 7.738 -0.230 N HA C CA CB H RESID 224 (Y): -3.275 0.075 0.618 -0.270 1.111 0.430 RESID 225 (C): -6.559 -0.450 0.776 2.159 0.153 -1.016 RESID 226 (F): 1.680 -0.424 2.364 -1.041 -0.659 -0.873 RESID 227 (C): 1.521 -0.084 0.214 0.625 1.809 -0.706 RESID 228 (Q): 1.593 0.106 -0.628 -1.194 0.791 0.023 RESID 229 (R): -2.131 0.247 1.427 0.502 3.043 0.004 RESID 230 (V): -5.865 0.421 0.848 -0.438 0.678 -0.493 RESID 231 (S): -4.147 -0.712 0.853 1.300 -0.413 0.079 RESID 232 (F): -6.835 -0.014 -2.083 -0.089 -0.763 -0.991 RESID 233 (G): -4.904 ----- 0.187 0.625 ----- 0.275 RESID 234 (E): 1.963 -0.729 1.026 0.669 -3.045 -0.058 RESID 235 (M): -0.966 0.111 -0.534 -1.256 1.998 -0.518 RESID 236 (V): ----- 0.657 ----- -0.652 0.921 ----- RESID 237 (A): -28.965 -0.185 0.536 -0.501 -2.185 0.015 RESID 238 (C): 4.001 -0.768 2.449 2.113 2.912 0.208 RESID 239 (D): 1.463 0.004 0.866 2.478 0.142 0.609 RESID 240 (G): 9.892 ----- ----- 0.146 ----- 2.227 RESID 241 (P): ----- 0.102 0.388 0.420 -0.115 ----- RESID 242 (N): -0.996 0.081 0.251 -0.711 1.307 0.313 RESID 243 (C): 1.502 -1.071 2.634 4.309 2.232 -1.502 RESID 244 (K): 2.911 -0.193 0.489 0.584 -0.101 0.121 RESID 245 (Y): 0.458 0.200 1.153 2.571 3.890 -0.138 RESID 246 (E): -0.668 -0.223 -0.960 3.557 0.535 0.699 RESID 247 (W): 3.218 0.730 -0.798 -2.707 3.119 1.160 RESID 248 (F): -1.577 -0.164 1.691 -0.207 -1.389 0.496 RESID 249 (H): 4.548 -0.527 2.620 3.683 -1.341 0.242 RESID 250 (Y): 0.833 -0.076 1.877 -1.580 -1.869 -0.554 RESID 251 (D): -4.095 0.108 0.869 0.397 -0.337 0.655 RESID 252 (C): 0.709 -0.201 0.860 1.728 2.898 -0.584 RESID 253 (V): -9.579 0.320 -0.743 -0.577 -0.025 -0.152 RESID 254 (N): 2.144 -0.034 -0.652 -0.212 -0.260 0.037 RESID 255 (L): -1.143 0.040 -0.081 -1.190 1.721 0.062 RESID 256 (K): -1.434 -0.013 -1.074 -0.853 0.642 0.061 RESID 257 (E): -3.283 0.155 ----- -0.193 -0.155 -0.338 RESID 258 (P): ----- -0.338 ----- -0.806 -0.469 ----- RESID 259 (P): ----- -0.190 0.120 -0.385 -0.314 ----- RESID 260 (K): 2.327 -0.146 -0.663 -1.226 -0.252 -0.187 RESID 261 (G): 3.355 ----- 0.261 0.197 ----- 0.216 RESID 262 (T): 2.595 0.009 -0.573 0.025 1.780 -0.129 RESID 263 (W): -2.612 -0.391 -1.904 3.268 0.762 0.912 RESID 264 (Y): -5.533 0.556 -1.608 -1.815 4.544 -1.349 RESID 265 (C): 3.807 0.166 ----- 1.457 2.078 1.439 RESID 266 (P): ----- 0.172 -0.304 -0.773 0.560 ----- RESID 267 (E): -1.818 0.192 -0.903 -0.878 2.180 -0.406 RESID 268 (C): 6.305 -0.345 -0.886 0.883 4.285 0.331 RESID 269 (K): 0.631 -0.617 -2.173 -0.783 0.701 -0.228 RESID 270 (I): 3.390 -0.122 ----- -0.013 1.238 -0.230 DATA CS_STAT_INFO N RMS: 5.813 ppm Count: 43 Average Difference: 0.839 +/- 5.820 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 51 Average Difference: 0.067 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 42 Average Difference: -0.231 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.550 ppm Count: 48 Average Difference: -0.244 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 1.844 ppm Count: 45 Average Difference: -0.807 +/- 1.676 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 43 Average Difference: -0.011 +/- 0.698 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 127.511 -3.923 RESID 223 (L): HA 4.037 4.037 4.410 -0.373 RESID 223 (L): C 175.379 175.379 174.875 0.504 RESID 223 (L): CA 53.419 53.419 54.713 -1.294 RESID 223 (L): CB 42.760 42.760 41.501 1.259 RESID 223 (L): H 7.948 7.948 8.073 -0.125 RESID 224 (Y): N 120.500 120.500 125.600 -5.100 RESID 224 (Y): HA 4.859 4.859 4.897 -0.038 RESID 224 (Y): C 174.240 174.240 174.191 0.049 RESID 224 (Y): CA 57.122 57.122 56.814 0.308 RESID 224 (Y): CB 42.671 42.671 41.184 1.486 RESID 224 (Y): H 8.325 8.325 7.922 0.403 RESID 225 (C): N 115.156 115.156 122.177 -7.021 RESID 225 (C): HA 3.217 3.217 4.346 -1.129 RESID 225 (C): C 174.113 174.113 173.671 0.442 RESID 225 (C): CA 60.082 60.082 58.233 1.849 RESID 225 (C): CB 29.992 29.992 29.730 0.263 RESID 225 (C): H 7.140 7.140 8.467 -1.327 RESID 226 (F): N 125.237 125.237 123.310 1.927 RESID 226 (F): HA 3.771 3.771 3.945 -0.174 RESID 226 (F): C 178.315 178.315 176.201 2.114 RESID 226 (F): CA 59.592 59.592 60.820 -1.228 RESID 226 (F): CB 38.649 38.649 39.433 -0.784 RESID 226 (F): H 8.041 8.041 8.851 -0.810 RESID 227 (C): N 117.426 117.426 115.394 2.032 RESID 227 (C): HA 4.493 4.493 4.528 -0.035 RESID 227 (C): C 174.749 174.749 174.661 0.088 RESID 227 (C): CA 59.028 59.028 58.137 0.891 RESID 227 (C): CB 29.453 29.453 27.309 2.144 RESID 227 (C): H 7.298 7.298 8.153 -0.855 RESID 228 (Q): N 119.767 119.767 118.677 1.090 RESID 228 (Q): HA 3.901 3.901 3.906 -0.005 RESID 228 (Q): C 173.816 173.816 174.804 -0.988 RESID 228 (Q): CA 55.861 55.861 57.032 -1.171 RESID 228 (Q): CB 27.155 27.155 26.402 0.753 RESID 228 (Q): H 7.641 7.641 7.914 -0.273 RESID 229 (R): N 118.142 118.142 120.571 -2.429 RESID 229 (R): HA 4.874 4.874 4.569 0.305 RESID 229 (R): C 176.249 176.249 174.099 2.150 RESID 229 (R): CA 55.006 55.006 54.583 0.423 RESID 229 (R): CB 36.452 36.452 33.110 3.342 RESID 229 (R): H 7.989 7.989 8.193 -0.204 RESID 230 (V): N 112.689 112.689 120.986 -8.297 RESID 230 (V): HA 4.540 4.540 4.290 0.250 RESID 230 (V): C 176.016 176.016 175.940 0.076 RESID 230 (V): CA 61.340 61.340 62.169 -0.829 RESID 230 (V): CB 32.878 32.878 33.045 -0.167 RESID 230 (V): H 7.898 7.898 8.312 -0.414 RESID 231 (S): N 114.642 114.642 120.982 -6.340 RESID 231 (S): HA 4.001 4.001 4.511 -0.510 RESID 231 (S): C 174.254 174.254 173.874 0.380 RESID 231 (S): CA 59.148 59.148 58.272 0.876 RESID 231 (S): CB 63.231 63.231 62.611 0.620 RESID 231 (S): H 8.652 8.652 8.473 0.179 RESID 232 (F): N 119.930 119.930 125.311 -5.381 RESID 232 (F): HA 4.607 4.607 4.449 0.158 RESID 232 (F): C 174.431 174.431 176.465 -2.034 RESID 232 (F): CA 57.609 57.609 57.838 -0.229 RESID 232 (F): CB 39.959 39.959 39.213 0.746 RESID 232 (F): H 7.301 7.301 8.010 -0.709 RESID 233 (G): N 108.767 108.767 112.449 -3.682 RESID 233 (G): C 173.193 173.193 173.029 0.164 RESID 233 (G): CA 45.619 45.619 44.907 0.712 RESID 233 (G): H 8.615 8.615 8.458 0.157 RESID 234 (E): N 121.866 121.866 117.648 4.218 RESID 234 (E): HA 3.964 3.964 4.558 -0.594 RESID 234 (E): C 176.178 176.178 174.451 1.727 RESID 234 (E): CA 56.180 56.180 55.043 1.137 RESID 234 (E): CB 27.966 27.966 31.591 -3.625 RESID 234 (E): H 8.209 8.209 7.982 0.227 RESID 235 (M): N 122.508 122.508 117.861 4.647 RESID 235 (M): HA 5.404 5.404 5.222 0.182 RESID 235 (M): C 174.696 174.696 173.792 0.904 RESID 235 (M): CA 53.308 53.308 54.683 -1.375 RESID 235 (M): CB 35.941 35.941 35.966 -0.025 RESID 235 (M): H 8.216 8.216 8.542 -0.326 RESID 236 (V): HA 4.664 4.664 4.267 0.397 RESID 236 (V): CA 58.706 58.706 59.563 -0.857 RESID 236 (V): CB 35.196 35.196 34.302 0.894 RESID 237 (A): N 101.053 101.053 130.612 -29.559 RESID 237 (A): HA 4.482 4.482 4.462 0.020 RESID 237 (A): C 176.645 176.645 176.325 0.320 RESID 237 (A): CA 49.899 49.899 50.827 -0.928 RESID 237 (A): CB 17.978 17.978 18.977 -0.999 RESID 237 (A): H 7.980 7.980 8.214 -0.234 RESID 238 (C): N 123.507 123.507 123.317 0.190 RESID 238 (C): HA 4.704 4.704 5.034 -0.330 RESID 238 (C): C 176.963 176.963 174.694 2.269 RESID 238 (C): CA 59.436 59.436 57.769 1.667 RESID 238 (C): CB 33.071 33.071 29.189 3.882 RESID 238 (C): H 8.236 8.236 8.211 0.025 RESID 239 (D): N 128.517 128.517 125.893 2.624 RESID 239 (D): HA 4.683 4.683 4.779 -0.096 RESID 239 (D): C 176.136 176.136 174.900 1.236 RESID 239 (D): CA 56.231 56.231 53.247 2.984 RESID 239 (D): CB 41.347 41.347 42.853 -1.506 RESID 239 (D): H 8.884 8.884 7.875 1.009 RESID 240 (G): N 119.962 119.962 111.791 8.171 RESID 240 (G): CA 43.383 43.383 43.368 0.015 RESID 240 (G): H 10.294 10.294 8.101 2.193 RESID 241 (P): HA 4.346 4.346 4.279 0.067 RESID 241 (P): C 177.128 177.128 176.803 0.325 RESID 241 (P): CA 64.238 64.238 64.047 0.191 RESID 241 (P): CB 32.150 32.150 32.273 -0.123 RESID 242 (N): N 117.169 117.169 117.940 -0.771 RESID 242 (N): HA 4.895 4.895 4.821 0.074 RESID 242 (N): C 174.339 174.339 174.032 0.307 RESID 242 (N): CA 51.697 51.697 52.491 -0.794 RESID 242 (N): CB 39.282 39.282 37.770 1.512 RESID 242 (N): H 8.817 8.817 8.573 0.244 RESID 243 (C): N 123.449 123.449 121.088 2.361 RESID 243 (C): HA 3.558 3.558 4.605 -1.047 RESID 243 (C): C 177.191 177.191 174.591 2.600 RESID 243 (C): CA 63.177 63.177 58.874 4.303 RESID 243 (C): CB 30.857 30.857 28.344 2.513 RESID 243 (C): H 7.180 7.180 8.395 -1.215 RESID 244 (K): N 128.071 128.071 126.470 1.601 RESID 244 (K): HA 3.892 3.892 3.952 -0.060 RESID 244 (K): C 177.282 177.282 176.550 0.732 RESID 244 (K): CA 58.476 58.476 57.099 1.377 RESID 244 (K): CB 32.525 32.525 32.402 0.123 RESID 244 (K): H 8.599 8.599 8.387 0.212 RESID 245 (Y): N 118.447 118.447 116.589 1.858 RESID 245 (Y): HA 4.717 4.717 4.314 0.403 RESID 245 (Y): C 177.944 177.944 176.143 1.801 RESID 245 (Y): CA 58.352 58.352 55.823 2.529 RESID 245 (Y): CB 40.137 40.137 36.360 3.777 RESID 245 (Y): H 8.000 8.000 8.076 -0.076 RESID 246 (E): N 118.160 118.160 119.180 -1.020 RESID 246 (E): HA 3.808 3.808 3.927 -0.119 RESID 246 (E): C 175.841 175.841 176.833 -0.992 RESID 246 (E): CA 63.429 63.429 59.764 3.665 RESID 246 (E): CB 30.123 30.123 29.442 0.681 RESID 246 (E): H 8.893 8.893 7.270 1.623 RESID 247 (W): N 122.482 122.482 119.363 3.119 RESID 247 (W): HA 5.290 5.290 4.542 0.748 RESID 247 (W): C 174.811 174.811 175.598 -0.787 RESID 247 (W): CA 55.906 55.906 57.800 -1.894 RESID 247 (W): CB 32.992 32.992 28.461 4.531 RESID 247 (W): H 8.858 8.858 7.942 0.916 RESID 248 (F): N 116.496 116.496 120.889 -4.393 RESID 248 (F): HA 4.657 4.657 4.714 -0.057 RESID 248 (F): C 176.072 176.072 175.196 0.876 RESID 248 (F): CA 56.114 56.114 55.864 0.251 RESID 248 (F): CB 42.586 42.586 43.418 -0.832 RESID 248 (F): H 9.214 9.214 8.238 0.976 RESID 249 (H): N 121.988 121.988 115.763 6.225 RESID 249 (H): HA 4.801 4.801 4.908 -0.107 RESID 249 (H): C 178.067 178.067 174.887 3.180 RESID 249 (H): CA 57.861 57.861 54.588 3.273 RESID 249 (H): CB 30.169 30.169 32.283 -2.114 RESID 249 (H): H 8.425 8.425 8.002 0.423 RESID 250 (Y): N 125.011 125.011 121.769 3.242 RESID 250 (Y): HA 3.881 3.881 3.952 -0.071 RESID 250 (Y): C 178.897 178.897 177.406 1.491 RESID 250 (Y): CA 61.305 61.305 62.177 -0.872 RESID 250 (Y): CB 36.633 36.633 38.479 -1.846 RESID 250 (Y): H 8.506 8.506 8.829 -0.323 RESID 251 (D): N 114.145 114.145 118.208 -4.063 RESID 251 (D): HA 4.615 4.615 4.380 0.235 RESID 251 (D): C 179.220 179.220 178.013 1.207 RESID 251 (D): CA 57.333 57.333 57.132 0.201 RESID 251 (D): CB 40.576 40.576 40.216 0.360 RESID 251 (D): H 9.037 9.037 8.645 0.392 RESID 252 (C): N 118.455 118.455 118.283 0.172 RESID 252 (C): HA 4.220 4.220 4.395 -0.175 RESID 252 (C): C 176.843 176.843 176.444 0.399 RESID 252 (C): CA 62.814 62.814 61.746 1.068 RESID 252 (C): CB 29.902 29.902 27.113 2.789 RESID 252 (C): H 7.340 7.340 8.052 -0.712 RESID 253 (V): N 106.597 106.597 115.436 -8.839 RESID 253 (V): HA 4.723 4.723 4.299 0.424 RESID 253 (V): C 174.240 174.240 175.530 -1.290 RESID 253 (V): CA 60.181 60.181 62.135 -1.954 RESID 253 (V): CB 31.314 31.314 32.275 -0.961 RESID 253 (V): H 7.204 7.204 7.489 -0.285 RESID 254 (N): N 116.291 116.291 113.900 2.391 RESID 254 (N): HA 4.378 4.378 4.295 0.083 RESID 254 (N): C 174.226 174.226 174.443 -0.217 RESID 254 (N): CA 54.582 54.582 54.592 -0.010 RESID 254 (N): CB 37.360 37.360 36.833 0.527 RESID 254 (N): H 7.689 7.689 7.730 -0.041 RESID 255 (L): N 118.583 118.583 119.830 -1.247 RESID 255 (L): HA 4.398 4.398 4.292 0.106 RESID 255 (L): C 177.013 177.013 176.715 0.298 RESID 255 (L): CA 54.242 54.242 55.430 -1.188 RESID 255 (L): CB 44.055 44.055 41.838 2.217 RESID 255 (L): H 7.964 7.964 7.485 0.479 RESID 256 (K): N 119.435 119.435 121.853 -2.418 RESID 256 (K): HA 4.426 4.426 4.269 0.157 RESID 256 (K): C 175.527 175.527 176.694 -1.167 RESID 256 (K): CA 55.595 55.595 57.158 -1.563 RESID 256 (K): CB 34.121 34.121 33.039 1.082 RESID 256 (K): H 8.724 8.724 8.611 0.114 RESID 257 (E): N 117.177 117.177 119.050 -1.873 RESID 257 (E): HA 4.803 4.803 4.518 0.285 RESID 257 (E): CA 53.258 53.258 53.297 -0.039 RESID 257 (E): CB 30.332 30.332 30.854 -0.522 RESID 257 (E): H 7.457 7.457 7.750 -0.293 RESID 258 (P): HA 4.474 4.474 4.662 -0.188 RESID 258 (P): CA 61.331 61.331 61.995 -0.664 RESID 258 (P): CB 30.980 30.980 31.379 -0.399 RESID 259 (P): HA 4.325 4.325 4.483 -0.158 RESID 259 (P): C 176.772 176.772 176.910 -0.138 RESID 259 (P): CA 62.673 62.673 62.671 0.002 RESID 259 (P): CB 32.154 32.154 32.655 -0.501 RESID 260 (K): N 122.454 122.454 120.082 2.372 RESID 260 (K): HA 4.299 4.299 4.166 0.133 RESID 260 (K): C 176.730 176.730 177.451 -0.721 RESID 260 (K): CA 56.086 56.086 57.759 -1.673 RESID 260 (K): CB 32.547 32.547 32.653 -0.106 RESID 260 (K): H 8.582 8.582 8.514 0.068 RESID 261 (G): N 110.981 110.981 106.594 4.387 RESID 261 (G): C 173.420 173.420 173.289 0.131 RESID 261 (G): CA 44.793 44.793 44.192 0.601 RESID 261 (G): H 8.033 8.033 7.769 0.264 RESID 262 (T): N 116.671 116.671 116.552 0.119 RESID 262 (T): HA 4.167 4.167 4.259 -0.092 RESID 262 (T): C 173.978 173.978 174.195 -0.217 RESID 262 (T): CA 62.105 62.105 62.580 -0.475 RESID 262 (T): CB 70.480 70.480 69.268 1.212 RESID 262 (T): H 7.999 7.999 8.238 -0.239 RESID 263 (W): N 127.611 127.611 129.535 -1.924 RESID 263 (W): HA 4.316 4.316 4.745 -0.429 RESID 263 (W): C 172.019 172.019 174.142 -2.123 RESID 263 (W): CA 59.469 59.469 56.833 2.636 RESID 263 (W): CB 31.310 31.310 30.437 0.873 RESID 263 (W): H 9.193 9.193 8.247 0.946 RESID 264 (Y): N 123.004 123.004 127.267 -4.263 RESID 264 (Y): HA 5.058 5.058 4.380 0.678 RESID 264 (Y): C 173.605 173.605 175.228 -1.623 RESID 264 (Y): CA 54.381 54.381 56.177 -1.796 RESID 264 (Y): CB 41.766 41.766 39.220 2.546 RESID 264 (Y): H 6.701 6.701 8.023 -1.322 RESID 265 (C): N 126.052 126.052 122.367 3.685 RESID 265 (C): HA 3.652 3.652 3.794 -0.142 RESID 265 (C): CA 57.264 57.264 55.249 2.015 RESID 265 (C): CB 29.034 29.034 26.615 2.419 RESID 265 (C): H 9.180 9.180 7.854 1.326 RESID 266 (P): HA 4.031 4.031 3.966 0.065 RESID 266 (P): C 178.125 178.125 178.201 -0.076 RESID 266 (P): CA 65.305 65.305 65.855 -0.550 RESID 266 (P): CB 32.255 32.255 31.749 0.506 RESID 267 (E): N 116.083 116.083 118.153 -2.070 RESID 267 (E): HA 4.230 4.230 4.018 0.212 RESID 267 (E): C 178.032 178.032 178.301 -0.269 RESID 267 (E): CA 58.372 58.372 59.254 -0.882 RESID 267 (E): CB 31.390 31.390 28.984 2.406 RESID 267 (E): H 8.123 8.123 8.323 -0.200 RESID 268 (C): N 123.034 123.034 115.759 7.275 RESID 268 (C): HA 3.961 3.961 4.596 -0.635 RESID 268 (C): C 175.782 175.782 176.650 -0.868 RESID 268 (C): CA 62.290 62.290 60.464 1.826 RESID 268 (C): CB 30.916 30.916 26.531 4.385 RESID 268 (C): H 8.259 8.259 7.607 0.652 RESID 269 (K): N 118.837 118.837 118.921 -0.084 RESID 269 (K): HA 3.546 3.546 4.034 -0.488 RESID 269 (K): C 175.457 175.457 177.042 -1.585 RESID 269 (K): CA 57.066 57.066 58.363 -1.297 RESID 269 (K): CB 32.513 32.513 32.449 0.064 RESID 269 (K): H 7.513 7.513 7.817 -0.304 RESID 270 (I): N 122.501 122.501 118.813 3.688 RESID 270 (I): HA 3.998 3.998 4.017 -0.019 RESID 270 (I): CA 61.024 61.024 62.515 -1.491 RESID 270 (I): CB 38.645 38.645 38.718 -0.073 RESID 270 (I): H 7.508 7.508 7.463 0.045 N HA C CA CB H RESID 224 (Y): -5.100 -0.038 0.049 0.308 1.486 0.403 RESID 225 (C): -7.021 -1.129 0.442 1.849 0.263 -1.327 RESID 226 (F): 1.927 -0.174 2.114 -1.228 -0.784 -0.810 RESID 227 (C): 2.032 -0.035 0.088 0.891 2.144 -0.855 RESID 228 (Q): 1.090 -0.005 -0.988 -1.171 0.753 -0.273 RESID 229 (R): -2.429 0.305 2.150 0.423 3.342 -0.204 RESID 230 (V): -8.297 0.250 0.076 -0.829 -0.167 -0.414 RESID 231 (S): -6.340 -0.510 0.380 0.876 0.620 0.179 RESID 232 (F): -5.381 0.158 -2.034 -0.229 0.746 -0.709 RESID 233 (G): -3.682 ----- 0.164 0.712 ----- 0.157 RESID 234 (E): 4.218 -0.594 1.727 1.137 -3.625 0.227 RESID 235 (M): 4.647 0.182 0.904 -1.375 -0.025 -0.326 RESID 236 (V): ----- 0.397 ----- -0.857 0.894 ----- RESID 237 (A): -29.559 0.020 0.320 -0.928 -0.999 -0.234 RESID 238 (C): 0.190 -0.330 2.269 1.667 3.882 0.025 RESID 239 (D): 2.624 -0.096 1.236 2.984 -1.506 1.009 RESID 240 (G): 8.171 ----- ----- 0.015 ----- 2.193 RESID 241 (P): ----- 0.067 0.325 0.191 -0.123 ----- RESID 242 (N): -0.771 0.074 0.307 -0.794 1.512 0.244 RESID 243 (C): 2.361 -1.047 2.600 4.303 2.513 -1.215 RESID 244 (K): 1.601 -0.060 0.732 1.377 0.123 0.212 RESID 245 (Y): 1.858 0.403 1.801 2.529 3.777 -0.076 RESID 246 (E): -1.020 -0.119 -0.992 3.665 0.681 1.623 RESID 247 (W): 3.119 0.748 -0.787 -1.894 4.531 0.916 RESID 248 (F): -4.393 -0.057 0.876 0.251 -0.832 0.976 RESID 249 (H): 6.225 -0.107 3.180 3.273 -2.114 0.423 RESID 250 (Y): 3.242 -0.071 1.491 -0.872 -1.846 -0.323 RESID 251 (D): -4.063 0.235 1.207 0.201 0.360 0.392 RESID 252 (C): 0.172 -0.175 0.399 1.068 2.789 -0.712 RESID 253 (V): -8.839 0.424 -1.290 -1.954 -0.961 -0.285 RESID 254 (N): 2.391 0.083 -0.217 -0.010 0.527 -0.041 RESID 255 (L): -1.247 0.106 0.298 -1.188 2.217 0.479 RESID 256 (K): -2.418 0.157 -1.167 -1.563 1.082 0.114 RESID 257 (E): -1.873 0.285 ----- -0.039 -0.522 -0.293 RESID 258 (P): ----- -0.188 ----- -0.664 -0.399 ----- RESID 259 (P): ----- -0.158 -0.138 0.002 -0.501 ----- RESID 260 (K): 2.372 0.133 -0.721 -1.673 -0.106 0.068 RESID 261 (G): 4.387 ----- 0.131 0.601 ----- 0.264 RESID 262 (T): 0.119 -0.092 -0.217 -0.475 1.212 -0.239 RESID 263 (W): -1.924 -0.429 -2.123 2.636 0.873 0.946 RESID 264 (Y): -4.263 0.678 -1.623 -1.796 2.546 -1.322 RESID 265 (C): 3.685 -0.142 ----- 2.015 2.419 1.326 RESID 266 (P): ----- 0.065 -0.076 -0.550 0.506 ----- RESID 267 (E): -2.070 0.212 -0.269 -0.882 2.406 -0.200 RESID 268 (C): 7.275 -0.635 -0.868 1.826 4.385 0.652 RESID 269 (K): -0.084 -0.488 -1.585 -1.297 0.064 -0.304 RESID 270 (I): 3.688 -0.019 ----- -1.491 -0.073 0.045 DATA CS_STAT_INFO N RMS: 6.058 ppm Count: 43 Average Difference: 0.868 +/- 6.066 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 51 Average Difference: 0.041 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.260 ppm Count: 42 Average Difference: -0.254 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 48 Average Difference: -0.203 +/- 1.576 ppm DATA CS_STAT_INFO CB RMS: 1.899 ppm Count: 45 Average Difference: -0.785 +/- 1.748 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 43 Average Difference: -0.060 +/- 0.732 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 125.707 -2.119 RESID 223 (L): HA 4.037 4.037 4.360 -0.323 RESID 223 (L): C 175.379 175.379 174.547 0.832 RESID 223 (L): CA 53.419 53.419 54.133 -0.714 RESID 223 (L): CB 42.760 42.760 42.276 0.484 RESID 223 (L): H 7.948 7.948 7.582 0.366 RESID 224 (Y): N 120.500 120.500 124.182 -3.682 RESID 224 (Y): HA 4.859 4.859 4.537 0.322 RESID 224 (Y): C 174.240 174.240 173.939 0.301 RESID 224 (Y): CA 57.122 57.122 57.093 0.030 RESID 224 (Y): CB 42.671 42.671 41.499 1.172 RESID 224 (Y): H 8.325 8.325 8.272 0.053 RESID 225 (C): N 115.156 115.156 120.352 -5.196 RESID 225 (C): HA 3.217 3.217 4.826 -1.609 RESID 225 (C): C 174.113 174.113 174.775 -0.662 RESID 225 (C): CA 60.082 60.082 58.779 1.303 RESID 225 (C): CB 29.992 29.992 30.231 -0.239 RESID 225 (C): H 7.140 7.140 8.539 -1.399 RESID 226 (F): N 125.237 125.237 125.097 0.140 RESID 226 (F): HA 3.771 3.771 4.652 -0.881 RESID 226 (F): C 178.315 178.315 176.570 1.745 RESID 226 (F): CA 59.592 59.592 60.445 -0.853 RESID 226 (F): CB 38.649 38.649 39.383 -0.735 RESID 226 (F): H 8.041 8.041 9.174 -1.133 RESID 227 (C): N 117.426 117.426 115.540 1.886 RESID 227 (C): HA 4.493 4.493 4.522 -0.029 RESID 227 (C): C 174.749 174.749 174.397 0.352 RESID 227 (C): CA 59.028 59.028 58.174 0.854 RESID 227 (C): CB 29.453 29.453 28.306 1.147 RESID 227 (C): H 7.298 7.298 8.047 -0.749 RESID 228 (Q): N 119.767 119.767 119.056 0.711 RESID 228 (Q): HA 3.901 3.901 4.090 -0.189 RESID 228 (Q): C 173.816 173.816 174.670 -0.854 RESID 228 (Q): CA 55.861 55.861 57.180 -1.319 RESID 228 (Q): CB 27.155 27.155 26.687 0.468 RESID 228 (Q): H 7.641 7.641 7.925 -0.284 RESID 229 (R): N 118.142 118.142 121.189 -3.047 RESID 229 (R): HA 4.874 4.874 4.604 0.270 RESID 229 (R): C 176.249 176.249 174.164 2.085 RESID 229 (R): CA 55.006 55.006 53.830 1.176 RESID 229 (R): CB 36.452 36.452 33.379 3.073 RESID 229 (R): H 7.989 7.989 8.191 -0.202 RESID 230 (V): N 112.689 112.689 119.435 -6.746 RESID 230 (V): HA 4.540 4.540 4.137 0.403 RESID 230 (V): C 176.016 176.016 175.777 0.239 RESID 230 (V): CA 61.340 61.340 62.296 -0.956 RESID 230 (V): CB 32.878 32.878 32.437 0.441 RESID 230 (V): H 7.898 7.898 8.398 -0.500 RESID 231 (S): N 114.642 114.642 120.049 -5.407 RESID 231 (S): HA 4.001 4.001 4.679 -0.678 RESID 231 (S): C 174.254 174.254 173.696 0.558 RESID 231 (S): CA 59.148 59.148 57.446 1.702 RESID 231 (S): CB 63.231 63.231 62.873 0.358 RESID 231 (S): H 8.652 8.652 8.479 0.173 RESID 232 (F): N 119.930 119.930 124.770 -4.840 RESID 232 (F): HA 4.607 4.607 4.469 0.138 RESID 232 (F): C 174.431 174.431 176.350 -1.919 RESID 232 (F): CA 57.609 57.609 57.952 -0.343 RESID 232 (F): CB 39.959 39.959 39.092 0.867 RESID 232 (F): H 7.301 7.301 8.199 -0.898 RESID 233 (G): N 108.767 108.767 113.617 -4.850 RESID 233 (G): C 173.193 173.193 173.262 -0.069 RESID 233 (G): CA 45.619 45.619 45.130 0.489 RESID 233 (G): H 8.615 8.615 8.388 0.227 RESID 234 (E): N 121.866 121.866 116.595 5.271 RESID 234 (E): HA 3.964 3.964 4.528 -0.564 RESID 234 (E): C 176.178 176.178 175.140 1.038 RESID 234 (E): CA 56.180 56.180 54.464 1.716 RESID 234 (E): CB 27.966 27.966 29.918 -1.952 RESID 234 (E): H 8.209 8.209 8.442 -0.233 RESID 235 (M): N 122.508 122.508 122.551 -0.043 RESID 235 (M): HA 5.404 5.404 5.356 0.048 RESID 235 (M): C 174.696 174.696 175.818 -1.122 RESID 235 (M): CA 53.308 53.308 54.803 -1.495 RESID 235 (M): CB 35.941 35.941 33.665 2.276 RESID 235 (M): H 8.216 8.216 8.314 -0.098 RESID 236 (V): HA 4.664 4.664 4.200 0.464 RESID 236 (V): CA 58.706 58.706 59.752 -1.046 RESID 236 (V): CB 35.196 35.196 34.648 0.548 RESID 237 (A): N 101.053 101.053 130.671 -29.618 RESID 237 (A): HA 4.482 4.482 4.439 0.043 RESID 237 (A): C 176.645 176.645 176.217 0.428 RESID 237 (A): CA 49.899 49.899 50.143 -0.244 RESID 237 (A): CB 17.978 17.978 19.384 -1.406 RESID 237 (A): H 7.980 7.980 8.016 -0.036 RESID 238 (C): N 123.507 123.507 123.457 0.050 RESID 238 (C): HA 4.704 4.704 5.172 -0.468 RESID 238 (C): C 176.963 176.963 175.450 1.513 RESID 238 (C): CA 59.436 59.436 58.238 1.198 RESID 238 (C): CB 33.071 33.071 28.397 4.674 RESID 238 (C): H 8.236 8.236 8.275 -0.039 RESID 239 (D): N 128.517 128.517 127.855 0.662 RESID 239 (D): HA 4.683 4.683 4.539 0.144 RESID 239 (D): C 176.136 176.136 174.780 1.356 RESID 239 (D): CA 56.231 56.231 53.583 2.648 RESID 239 (D): CB 41.347 41.347 41.198 0.149 RESID 239 (D): H 8.884 8.884 8.174 0.711 RESID 240 (G): N 119.962 119.962 111.421 8.541 RESID 240 (G): CA 43.383 43.383 42.852 0.531 RESID 240 (G): H 10.294 10.294 7.875 2.419 RESID 241 (P): HA 4.346 4.346 4.351 -0.005 RESID 241 (P): C 177.128 177.128 176.576 0.552 RESID 241 (P): CA 64.238 64.238 63.712 0.526 RESID 241 (P): CB 32.150 32.150 32.263 -0.113 RESID 242 (N): N 117.169 117.169 117.805 -0.636 RESID 242 (N): HA 4.895 4.895 4.729 0.166 RESID 242 (N): C 174.339 174.339 173.777 0.562 RESID 242 (N): CA 51.697 51.697 51.459 0.238 RESID 242 (N): CB 39.282 39.282 36.840 2.442 RESID 242 (N): H 8.817 8.817 8.125 0.692 RESID 243 (C): N 123.449 123.449 120.321 3.128 RESID 243 (C): HA 3.558 3.558 4.616 -1.058 RESID 243 (C): C 177.191 177.191 174.766 2.425 RESID 243 (C): CA 63.177 63.177 58.890 4.287 RESID 243 (C): CB 30.857 30.857 29.870 0.987 RESID 243 (C): H 7.180 7.180 8.180 -1.000 RESID 244 (K): N 128.071 128.071 125.939 2.132 RESID 244 (K): HA 3.892 3.892 4.032 -0.140 RESID 244 (K): C 177.282 177.282 176.614 0.668 RESID 244 (K): CA 58.476 58.476 57.552 0.924 RESID 244 (K): CB 32.525 32.525 32.556 -0.030 RESID 244 (K): H 8.599 8.599 8.542 0.057 RESID 245 (Y): N 118.447 118.447 116.440 2.007 RESID 245 (Y): HA 4.717 4.717 4.078 0.639 RESID 245 (Y): C 177.944 177.944 175.673 2.271 RESID 245 (Y): CA 58.352 58.352 57.215 1.137 RESID 245 (Y): CB 40.137 40.137 36.328 3.809 RESID 245 (Y): H 8.000 8.000 8.397 -0.397 RESID 246 (E): N 118.160 118.160 118.648 -0.488 RESID 246 (E): HA 3.808 3.808 3.998 -0.190 RESID 246 (E): C 175.841 175.841 176.852 -1.011 RESID 246 (E): CA 63.429 63.429 59.727 3.702 RESID 246 (E): CB 30.123 30.123 29.790 0.333 RESID 246 (E): H 8.893 8.893 7.352 1.541 RESID 247 (W): N 122.482 122.482 118.823 3.659 RESID 247 (W): HA 5.290 5.290 4.607 0.683 RESID 247 (W): C 174.811 174.811 175.640 -0.829 RESID 247 (W): CA 55.906 55.906 58.568 -2.662 RESID 247 (W): CB 32.992 32.992 29.617 3.375 RESID 247 (W): H 8.858 8.858 8.148 0.710 RESID 248 (F): N 116.496 116.496 118.049 -1.553 RESID 248 (F): HA 4.657 4.657 4.887 -0.230 RESID 248 (F): C 176.072 176.072 174.403 1.669 RESID 248 (F): CA 56.114 56.114 55.923 0.191 RESID 248 (F): CB 42.586 42.586 43.844 -1.258 RESID 248 (F): H 9.214 9.214 8.637 0.577 RESID 249 (H): N 121.988 121.988 116.301 5.687 RESID 249 (H): HA 4.801 4.801 5.610 -0.809 RESID 249 (H): C 178.067 178.067 175.564 2.503 RESID 249 (H): CA 57.861 57.861 53.915 3.946 RESID 249 (H): CB 30.169 30.169 32.467 -2.298 RESID 249 (H): H 8.425 8.425 8.083 0.342 RESID 250 (Y): N 125.011 125.011 123.054 1.957 RESID 250 (Y): HA 3.881 3.881 4.057 -0.176 RESID 250 (Y): C 178.897 178.897 177.186 1.711 RESID 250 (Y): CA 61.305 61.305 62.689 -1.384 RESID 250 (Y): CB 36.633 36.633 38.413 -1.780 RESID 250 (Y): H 8.506 8.506 8.653 -0.147 RESID 251 (D): N 114.145 114.145 119.070 -4.925 RESID 251 (D): HA 4.615 4.615 4.387 0.228 RESID 251 (D): C 179.220 179.220 178.413 0.807 RESID 251 (D): CA 57.333 57.333 57.770 -0.437 RESID 251 (D): CB 40.576 40.576 41.021 -0.445 RESID 251 (D): H 9.037 9.037 8.784 0.253 RESID 252 (C): N 118.455 118.455 117.229 1.226 RESID 252 (C): HA 4.220 4.220 4.388 -0.168 RESID 252 (C): C 176.843 176.843 176.712 0.131 RESID 252 (C): CA 62.814 62.814 61.428 1.385 RESID 252 (C): CB 29.902 29.902 27.344 2.558 RESID 252 (C): H 7.340 7.340 8.012 -0.672 RESID 253 (V): N 106.597 106.597 113.543 -6.946 RESID 253 (V): HA 4.723 4.723 4.294 0.429 RESID 253 (V): C 174.240 174.240 175.679 -1.439 RESID 253 (V): CA 60.181 60.181 62.553 -2.372 RESID 253 (V): CB 31.314 31.314 32.428 -1.114 RESID 253 (V): H 7.204 7.204 7.554 -0.350 RESID 254 (N): N 116.291 116.291 114.914 1.377 RESID 254 (N): HA 4.378 4.378 4.360 0.018 RESID 254 (N): C 174.226 174.226 174.455 -0.229 RESID 254 (N): CA 54.582 54.582 54.497 0.085 RESID 254 (N): CB 37.360 37.360 36.974 0.386 RESID 254 (N): H 7.689 7.689 7.856 -0.167 RESID 255 (L): N 118.583 118.583 120.315 -1.732 RESID 255 (L): HA 4.398 4.398 4.344 0.054 RESID 255 (L): C 177.013 177.013 176.502 0.511 RESID 255 (L): CA 54.242 54.242 55.647 -1.405 RESID 255 (L): CB 44.055 44.055 41.770 2.285 RESID 255 (L): H 7.964 7.964 7.621 0.343 RESID 256 (K): N 119.435 119.435 123.159 -3.724 RESID 256 (K): HA 4.426 4.426 4.422 0.004 RESID 256 (K): C 175.527 175.527 176.233 -0.706 RESID 256 (K): CA 55.595 55.595 57.291 -1.696 RESID 256 (K): CB 34.121 34.121 33.273 0.848 RESID 256 (K): H 8.724 8.724 8.727 -0.003 RESID 257 (E): N 117.177 117.177 119.088 -1.911 RESID 257 (E): HA 4.803 4.803 4.742 0.061 RESID 257 (E): CA 53.258 53.258 53.310 -0.052 RESID 257 (E): CB 30.332 30.332 30.884 -0.551 RESID 257 (E): H 7.457 7.457 7.937 -0.480 RESID 258 (P): HA 4.474 4.474 4.633 -0.159 RESID 258 (P): CA 61.331 61.331 61.919 -0.588 RESID 258 (P): CB 30.980 30.980 31.258 -0.278 RESID 259 (P): HA 4.325 4.325 4.409 -0.084 RESID 259 (P): C 176.772 176.772 177.068 -0.296 RESID 259 (P): CA 62.673 62.673 62.932 -0.259 RESID 259 (P): CB 32.154 32.154 32.450 -0.296 RESID 260 (K): N 122.454 122.454 119.676 2.778 RESID 260 (K): HA 4.299 4.299 4.263 0.036 RESID 260 (K): C 176.730 176.730 177.269 -0.539 RESID 260 (K): CA 56.086 56.086 56.786 -0.700 RESID 260 (K): CB 32.547 32.547 32.707 -0.160 RESID 260 (K): H 8.582 8.582 8.512 0.070 RESID 261 (G): N 110.981 110.981 108.246 2.735 RESID 261 (G): C 173.420 173.420 172.908 0.512 RESID 261 (G): CA 44.793 44.793 44.846 -0.053 RESID 261 (G): H 8.033 8.033 7.786 0.247 RESID 262 (T): N 116.671 116.671 115.737 0.934 RESID 262 (T): HA 4.167 4.167 4.189 -0.022 RESID 262 (T): C 173.978 173.978 173.758 0.220 RESID 262 (T): CA 62.105 62.105 62.201 -0.096 RESID 262 (T): CB 70.480 70.480 68.882 1.598 RESID 262 (T): H 7.999 7.999 8.242 -0.243 RESID 263 (W): N 127.611 127.611 129.536 -1.925 RESID 263 (W): HA 4.316 4.316 4.873 -0.557 RESID 263 (W): C 172.019 172.019 174.150 -2.131 RESID 263 (W): CA 59.469 59.469 55.722 3.747 RESID 263 (W): CB 31.310 31.310 30.682 0.628 RESID 263 (W): H 9.193 9.193 8.353 0.840 RESID 264 (Y): N 123.004 123.004 129.256 -6.252 RESID 264 (Y): HA 5.058 5.058 4.424 0.634 RESID 264 (Y): C 173.605 173.605 175.180 -1.575 RESID 264 (Y): CA 54.381 54.381 56.598 -2.217 RESID 264 (Y): CB 41.766 41.766 36.959 4.807 RESID 264 (Y): H 6.701 6.701 8.254 -1.553 RESID 265 (C): N 126.052 126.052 122.519 3.533 RESID 265 (C): HA 3.652 3.652 3.738 -0.086 RESID 265 (C): CA 57.264 57.264 55.577 1.687 RESID 265 (C): CB 29.034 29.034 26.700 2.334 RESID 265 (C): H 9.180 9.180 7.618 1.562 RESID 266 (P): HA 4.031 4.031 3.883 0.148 RESID 266 (P): C 178.125 178.125 178.213 -0.088 RESID 266 (P): CA 65.305 65.305 66.281 -0.977 RESID 266 (P): CB 32.255 32.255 31.540 0.715 RESID 267 (E): N 116.083 116.083 117.006 -0.923 RESID 267 (E): HA 4.230 4.230 4.069 0.161 RESID 267 (E): C 178.032 178.032 177.971 0.061 RESID 267 (E): CA 58.372 58.372 58.608 -0.236 RESID 267 (E): CB 31.390 31.390 27.602 3.788 RESID 267 (E): H 8.123 8.123 8.583 -0.460 RESID 268 (C): N 123.034 123.034 119.109 3.925 RESID 268 (C): HA 3.961 3.961 4.335 -0.374 RESID 268 (C): C 175.782 175.782 176.046 -0.264 RESID 268 (C): CA 62.290 62.290 61.393 0.897 RESID 268 (C): CB 30.916 30.916 26.920 3.996 RESID 268 (C): H 8.259 8.259 7.945 0.314 RESID 269 (K): N 118.837 118.837 118.103 0.734 RESID 269 (K): HA 3.546 3.546 4.210 -0.664 RESID 269 (K): C 175.457 175.457 176.421 -0.964 RESID 269 (K): CA 57.066 57.066 57.649 -0.583 RESID 269 (K): CB 32.513 32.513 32.029 0.484 RESID 269 (K): H 7.513 7.513 7.734 -0.221 RESID 270 (I): N 122.501 122.501 119.089 3.412 RESID 270 (I): HA 3.998 3.998 4.093 -0.095 RESID 270 (I): CA 61.024 61.024 62.251 -1.227 RESID 270 (I): CB 38.645 38.645 39.542 -0.897 RESID 270 (I): H 7.508 7.508 7.363 0.145 N HA C CA CB H RESID 224 (Y): -3.682 0.322 0.301 0.030 1.172 0.053 RESID 225 (C): -5.196 -1.609 -0.662 1.303 -0.239 -1.399 RESID 226 (F): 0.140 -0.881 1.745 -0.853 -0.735 -1.133 RESID 227 (C): 1.886 -0.029 0.352 0.854 1.147 -0.749 RESID 228 (Q): 0.711 -0.189 -0.854 -1.319 0.468 -0.284 RESID 229 (R): -3.047 0.270 2.085 1.176 3.073 -0.202 RESID 230 (V): -6.746 0.403 0.239 -0.956 0.441 -0.500 RESID 231 (S): -5.407 -0.678 0.558 1.702 0.358 0.173 RESID 232 (F): -4.840 0.138 -1.919 -0.343 0.867 -0.898 RESID 233 (G): -4.850 ----- -0.069 0.489 ----- 0.227 RESID 234 (E): 5.271 -0.564 1.038 1.716 -1.952 -0.233 RESID 235 (M): -0.043 0.048 -1.122 -1.495 2.276 -0.098 RESID 236 (V): ----- 0.464 ----- -1.046 0.548 ----- RESID 237 (A): -29.618 0.043 0.428 -0.244 -1.406 -0.036 RESID 238 (C): 0.050 -0.468 1.513 1.198 4.674 -0.039 RESID 239 (D): 0.662 0.144 1.356 2.648 0.149 0.711 RESID 240 (G): 8.541 ----- ----- 0.531 ----- 2.419 RESID 241 (P): ----- -0.005 0.552 0.526 -0.113 ----- RESID 242 (N): -0.636 0.166 0.562 0.238 2.442 0.692 RESID 243 (C): 3.128 -1.058 2.425 4.287 0.987 -1.000 RESID 244 (K): 2.132 -0.140 0.668 0.924 -0.030 0.057 RESID 245 (Y): 2.007 0.639 2.271 1.137 3.809 -0.397 RESID 246 (E): -0.488 -0.190 -1.011 3.702 0.333 1.541 RESID 247 (W): 3.659 0.683 -0.829 -2.662 3.375 0.710 RESID 248 (F): -1.553 -0.230 1.669 0.191 -1.258 0.577 RESID 249 (H): 5.687 -0.809 2.503 3.946 -2.298 0.342 RESID 250 (Y): 1.957 -0.176 1.711 -1.384 -1.780 -0.147 RESID 251 (D): -4.925 0.228 0.807 -0.437 -0.445 0.253 RESID 252 (C): 1.226 -0.168 0.131 1.385 2.558 -0.672 RESID 253 (V): -6.946 0.429 -1.439 -2.372 -1.114 -0.350 RESID 254 (N): 1.377 0.018 -0.229 0.085 0.386 -0.167 RESID 255 (L): -1.732 0.054 0.511 -1.405 2.285 0.343 RESID 256 (K): -3.724 0.004 -0.706 -1.696 0.848 -0.003 RESID 257 (E): -1.911 0.061 ----- -0.052 -0.551 -0.480 RESID 258 (P): ----- -0.159 ----- -0.588 -0.278 ----- RESID 259 (P): ----- -0.084 -0.296 -0.259 -0.296 ----- RESID 260 (K): 2.778 0.036 -0.539 -0.700 -0.160 0.070 RESID 261 (G): 2.735 ----- 0.512 -0.053 ----- 0.247 RESID 262 (T): 0.934 -0.022 0.220 -0.096 1.598 -0.243 RESID 263 (W): -1.925 -0.557 -2.131 3.747 0.628 0.840 RESID 264 (Y): -6.252 0.634 -1.575 -2.217 4.807 -1.553 RESID 265 (C): 3.533 -0.086 ----- 1.687 2.334 1.562 RESID 266 (P): ----- 0.148 -0.088 -0.977 0.715 ----- RESID 267 (E): -0.923 0.161 0.061 -0.236 3.788 -0.460 RESID 268 (C): 3.925 -0.374 -0.264 0.897 3.996 0.314 RESID 269 (K): 0.734 -0.664 -0.964 -0.583 0.484 -0.221 RESID 270 (I): 3.412 -0.095 ----- -1.227 -0.897 0.145 DATA CS_STAT_INFO N RMS: 5.758 ppm Count: 43 Average Difference: 0.932 +/- 5.749 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 51 Average Difference: 0.067 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 1.178 ppm Count: 42 Average Difference: -0.247 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.608 ppm Count: 48 Average Difference: -0.218 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 1.934 ppm Count: 45 Average Difference: -0.833 +/- 1.765 ppm DATA CS_STAT_INFO HN RMS: 0.742 ppm Count: 43 Average Difference: -0.009 +/- 0.751 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 127.276 -3.688 RESID 223 (L): HA 4.037 4.037 4.523 -0.486 RESID 223 (L): C 175.379 175.379 174.780 0.599 RESID 223 (L): CA 53.419 53.419 54.550 -1.131 RESID 223 (L): CB 42.760 42.760 41.547 1.213 RESID 223 (L): H 7.948 7.948 8.050 -0.102 RESID 224 (Y): N 120.500 120.500 125.083 -4.583 RESID 224 (Y): HA 4.859 4.859 4.924 -0.065 RESID 224 (Y): C 174.240 174.240 174.093 0.147 RESID 224 (Y): CA 57.122 57.122 57.291 -0.169 RESID 224 (Y): CB 42.671 42.671 41.131 1.540 RESID 224 (Y): H 8.325 8.325 8.037 0.288 RESID 225 (C): N 115.156 115.156 122.223 -7.067 RESID 225 (C): HA 3.217 3.217 4.430 -1.213 RESID 225 (C): C 174.113 174.113 172.898 1.215 RESID 225 (C): CA 60.082 60.082 58.383 1.699 RESID 225 (C): CB 29.992 29.992 30.316 -0.324 RESID 225 (C): H 7.140 7.140 8.418 -1.278 RESID 226 (F): N 125.237 125.237 122.057 3.180 RESID 226 (F): HA 3.771 3.771 4.231 -0.460 RESID 226 (F): C 178.315 178.315 176.393 1.922 RESID 226 (F): CA 59.592 59.592 60.278 -0.686 RESID 226 (F): CB 38.649 38.649 39.456 -0.807 RESID 226 (F): H 8.041 8.041 8.844 -0.803 RESID 227 (C): N 117.426 117.426 115.952 1.474 RESID 227 (C): HA 4.493 4.493 4.521 -0.028 RESID 227 (C): C 174.749 174.749 174.495 0.254 RESID 227 (C): CA 59.028 59.028 58.075 0.953 RESID 227 (C): CB 29.453 29.453 27.382 2.071 RESID 227 (C): H 7.298 7.298 8.030 -0.732 RESID 228 (Q): N 119.767 119.767 118.380 1.387 RESID 228 (Q): HA 3.901 3.901 3.936 -0.035 RESID 228 (Q): C 173.816 173.816 174.652 -0.836 RESID 228 (Q): CA 55.861 55.861 57.026 -1.165 RESID 228 (Q): CB 27.155 27.155 26.491 0.664 RESID 228 (Q): H 7.641 7.641 7.894 -0.253 RESID 229 (R): N 118.142 118.142 121.030 -2.888 RESID 229 (R): HA 4.874 4.874 4.595 0.279 RESID 229 (R): C 176.249 176.249 174.153 2.096 RESID 229 (R): CA 55.006 55.006 54.457 0.549 RESID 229 (R): CB 36.452 36.452 33.171 3.281 RESID 229 (R): H 7.989 7.989 8.010 -0.021 RESID 230 (V): N 112.689 112.689 120.430 -7.741 RESID 230 (V): HA 4.540 4.540 4.403 0.137 RESID 230 (V): C 176.016 176.016 175.607 0.409 RESID 230 (V): CA 61.340 61.340 62.057 -0.717 RESID 230 (V): CB 32.878 32.878 33.087 -0.209 RESID 230 (V): H 7.898 7.898 8.370 -0.472 RESID 231 (S): N 114.642 114.642 119.413 -4.771 RESID 231 (S): HA 4.001 4.001 4.666 -0.665 RESID 231 (S): C 174.254 174.254 174.104 0.150 RESID 231 (S): CA 59.148 59.148 57.429 1.719 RESID 231 (S): CB 63.231 63.231 63.452 -0.221 RESID 231 (S): H 8.652 8.652 8.329 0.323 RESID 232 (F): N 119.930 119.930 127.724 -7.794 RESID 232 (F): HA 4.607 4.607 4.307 0.300 RESID 232 (F): C 174.431 174.431 176.470 -2.039 RESID 232 (F): CA 57.609 57.609 57.798 -0.189 RESID 232 (F): CB 39.959 39.959 38.382 1.577 RESID 232 (F): H 7.301 7.301 8.987 -1.686 RESID 233 (G): N 108.767 108.767 113.417 -4.650 RESID 233 (G): C 173.193 173.193 174.482 -1.289 RESID 233 (G): CA 45.619 45.619 45.183 0.436 RESID 233 (G): H 8.615 8.615 8.204 0.411 RESID 234 (E): N 121.866 121.866 122.000 -0.134 RESID 234 (E): HA 3.964 3.964 4.588 -0.624 RESID 234 (E): C 176.178 176.178 175.306 0.872 RESID 234 (E): CA 56.180 56.180 54.820 1.360 RESID 234 (E): CB 27.966 27.966 28.634 -0.668 RESID 234 (E): H 8.209 8.209 8.670 -0.461 RESID 235 (M): N 122.508 122.508 120.917 1.591 RESID 235 (M): HA 5.404 5.404 5.198 0.206 RESID 235 (M): C 174.696 174.696 175.765 -1.069 RESID 235 (M): CA 53.308 53.308 55.385 -2.077 RESID 235 (M): CB 35.941 35.941 34.034 1.907 RESID 235 (M): H 8.216 8.216 7.813 0.403 RESID 236 (V): HA 4.664 4.664 4.288 0.376 RESID 236 (V): CA 58.706 58.706 59.563 -0.857 RESID 236 (V): CB 35.196 35.196 33.856 1.340 RESID 237 (A): N 101.053 101.053 130.175 -29.122 RESID 237 (A): HA 4.482 4.482 4.456 0.026 RESID 237 (A): C 176.645 176.645 176.152 0.493 RESID 237 (A): CA 49.899 49.899 50.543 -0.644 RESID 237 (A): CB 17.978 17.978 19.811 -1.833 RESID 237 (A): H 7.980 7.980 8.235 -0.255 RESID 238 (C): N 123.507 123.507 121.407 2.100 RESID 238 (C): HA 4.704 4.704 5.239 -0.535 RESID 238 (C): C 176.963 176.963 174.382 2.581 RESID 238 (C): CA 59.436 59.436 58.064 1.372 RESID 238 (C): CB 33.071 33.071 28.865 4.206 RESID 238 (C): H 8.236 8.236 8.064 0.172 RESID 239 (D): N 128.517 128.517 129.196 -0.679 RESID 239 (D): HA 4.683 4.683 4.311 0.372 RESID 239 (D): C 176.136 176.136 174.903 1.233 RESID 239 (D): CA 56.231 56.231 53.949 2.282 RESID 239 (D): CB 41.347 41.347 40.801 0.546 RESID 239 (D): H 8.884 8.884 7.960 0.924 RESID 240 (G): N 119.962 119.962 111.721 8.241 RESID 240 (G): CA 43.383 43.383 43.187 0.196 RESID 240 (G): H 10.294 10.294 7.251 3.043 RESID 241 (P): HA 4.346 4.346 4.275 0.071 RESID 241 (P): C 177.128 177.128 176.905 0.223 RESID 241 (P): CA 64.238 64.238 63.772 0.466 RESID 241 (P): CB 32.150 32.150 32.326 -0.176 RESID 242 (N): N 117.169 117.169 118.246 -1.077 RESID 242 (N): HA 4.895 4.895 4.817 0.078 RESID 242 (N): C 174.339 174.339 174.088 0.251 RESID 242 (N): CA 51.697 51.697 53.020 -1.323 RESID 242 (N): CB 39.282 39.282 38.496 0.786 RESID 242 (N): H 8.817 8.817 8.302 0.515 RESID 243 (C): N 123.449 123.449 122.570 0.879 RESID 243 (C): HA 3.558 3.558 4.556 -0.998 RESID 243 (C): C 177.191 177.191 175.091 2.100 RESID 243 (C): CA 63.177 63.177 58.471 4.706 RESID 243 (C): CB 30.857 30.857 27.879 2.978 RESID 243 (C): H 7.180 7.180 8.658 -1.478 RESID 244 (K): N 128.071 128.071 125.402 2.669 RESID 244 (K): HA 3.892 3.892 3.826 0.066 RESID 244 (K): C 177.282 177.282 176.040 1.242 RESID 244 (K): CA 58.476 58.476 57.773 0.703 RESID 244 (K): CB 32.525 32.525 32.429 0.096 RESID 244 (K): H 8.599 8.599 8.224 0.375 RESID 245 (Y): N 118.447 118.447 115.199 3.248 RESID 245 (Y): HA 4.717 4.717 4.375 0.342 RESID 245 (Y): C 177.944 177.944 176.255 1.689 RESID 245 (Y): CA 58.352 58.352 55.946 2.406 RESID 245 (Y): CB 40.137 40.137 35.775 4.362 RESID 245 (Y): H 8.000 8.000 7.979 0.021 RESID 246 (E): N 118.160 118.160 118.293 -0.133 RESID 246 (E): HA 3.808 3.808 3.864 -0.056 RESID 246 (E): C 175.841 175.841 176.200 -0.359 RESID 246 (E): CA 63.429 63.429 58.323 5.106 RESID 246 (E): CB 30.123 30.123 29.012 1.111 RESID 246 (E): H 8.893 8.893 7.344 1.549 RESID 247 (W): N 122.482 122.482 120.090 2.392 RESID 247 (W): HA 5.290 5.290 4.729 0.561 RESID 247 (W): C 174.811 174.811 175.258 -0.447 RESID 247 (W): CA 55.906 55.906 57.258 -1.352 RESID 247 (W): CB 32.992 32.992 30.102 2.890 RESID 247 (W): H 8.858 8.858 7.420 1.438 RESID 248 (F): N 116.496 116.496 119.154 -2.658 RESID 248 (F): HA 4.657 4.657 4.829 -0.172 RESID 248 (F): C 176.072 176.072 174.759 1.313 RESID 248 (F): CA 56.114 56.114 55.556 0.558 RESID 248 (F): CB 42.586 42.586 43.693 -1.107 RESID 248 (F): H 9.214 9.214 8.817 0.397 RESID 249 (H): N 121.988 121.988 116.716 5.272 RESID 249 (H): HA 4.801 4.801 5.559 -0.758 RESID 249 (H): C 178.067 178.067 176.132 1.935 RESID 249 (H): CA 57.861 57.861 53.919 3.942 RESID 249 (H): CB 30.169 30.169 31.900 -1.731 RESID 249 (H): H 8.425 8.425 7.990 0.435 RESID 250 (Y): N 125.011 125.011 122.320 2.691 RESID 250 (Y): HA 3.881 3.881 3.998 -0.117 RESID 250 (Y): C 178.897 178.897 177.279 1.618 RESID 250 (Y): CA 61.305 61.305 63.063 -1.758 RESID 250 (Y): CB 36.633 36.633 38.044 -1.411 RESID 250 (Y): H 8.506 8.506 8.243 0.263 RESID 251 (D): N 114.145 114.145 118.901 -4.756 RESID 251 (D): HA 4.615 4.615 4.309 0.306 RESID 251 (D): C 179.220 179.220 177.714 1.506 RESID 251 (D): CA 57.333 57.333 57.614 -0.281 RESID 251 (D): CB 40.576 40.576 40.693 -0.117 RESID 251 (D): H 9.037 9.037 8.587 0.450 RESID 252 (C): N 118.455 118.455 117.647 0.808 RESID 252 (C): HA 4.220 4.220 4.373 -0.153 RESID 252 (C): C 176.843 176.843 176.706 0.137 RESID 252 (C): CA 62.814 62.814 61.197 1.617 RESID 252 (C): CB 29.902 29.902 26.928 2.974 RESID 252 (C): H 7.340 7.340 8.052 -0.712 RESID 253 (V): N 106.597 106.597 116.231 -9.634 RESID 253 (V): HA 4.723 4.723 4.239 0.484 RESID 253 (V): C 174.240 174.240 175.828 -1.588 RESID 253 (V): CA 60.181 60.181 62.322 -2.141 RESID 253 (V): CB 31.314 31.314 31.963 -0.649 RESID 253 (V): H 7.204 7.204 7.594 -0.390 RESID 254 (N): N 116.291 116.291 116.246 0.045 RESID 254 (N): HA 4.378 4.378 4.351 0.027 RESID 254 (N): C 174.226 174.226 174.053 0.173 RESID 254 (N): CA 54.582 54.582 54.396 0.186 RESID 254 (N): CB 37.360 37.360 37.542 -0.182 RESID 254 (N): H 7.689 7.689 7.751 -0.062 RESID 255 (L): N 118.583 118.583 119.817 -1.234 RESID 255 (L): HA 4.398 4.398 4.380 0.018 RESID 255 (L): C 177.013 177.013 177.043 -0.030 RESID 255 (L): CA 54.242 54.242 55.203 -0.961 RESID 255 (L): CB 44.055 44.055 41.824 2.231 RESID 255 (L): H 7.964 7.964 7.569 0.395 RESID 256 (K): N 119.435 119.435 122.815 -3.380 RESID 256 (K): HA 4.426 4.426 4.259 0.167 RESID 256 (K): C 175.527 175.527 176.108 -0.581 RESID 256 (K): CA 55.595 55.595 57.090 -1.495 RESID 256 (K): CB 34.121 34.121 32.675 1.446 RESID 256 (K): H 8.724 8.724 8.639 0.085 RESID 257 (E): N 117.177 117.177 117.856 -0.679 RESID 257 (E): HA 4.803 4.803 4.597 0.206 RESID 257 (E): CA 53.258 53.258 53.364 -0.106 RESID 257 (E): CB 30.332 30.332 29.876 0.456 RESID 257 (E): H 7.457 7.457 7.746 -0.289 RESID 258 (P): HA 4.474 4.474 4.763 -0.289 RESID 258 (P): CA 61.331 61.331 62.464 -1.133 RESID 258 (P): CB 30.980 30.980 31.295 -0.315 RESID 259 (P): HA 4.325 4.325 4.481 -0.156 RESID 259 (P): C 176.772 176.772 176.864 -0.092 RESID 259 (P): CA 62.673 62.673 62.950 -0.277 RESID 259 (P): CB 32.154 32.154 32.329 -0.175 RESID 260 (K): N 122.454 122.454 119.523 2.931 RESID 260 (K): HA 4.299 4.299 4.452 -0.153 RESID 260 (K): C 176.730 176.730 176.512 0.218 RESID 260 (K): CA 56.086 56.086 56.166 -0.080 RESID 260 (K): CB 32.547 32.547 32.583 -0.036 RESID 260 (K): H 8.582 8.582 8.545 0.037 RESID 261 (G): N 110.981 110.981 109.176 1.805 RESID 261 (G): C 173.420 173.420 172.837 0.583 RESID 261 (G): CA 44.793 44.793 44.646 0.147 RESID 261 (G): H 8.033 8.033 7.829 0.204 RESID 262 (T): N 116.671 116.671 114.451 2.220 RESID 262 (T): HA 4.167 4.167 4.261 -0.094 RESID 262 (T): C 173.978 173.978 173.797 0.181 RESID 262 (T): CA 62.105 62.105 62.274 -0.169 RESID 262 (T): CB 70.480 70.480 68.874 1.606 RESID 262 (T): H 7.999 7.999 8.223 -0.224 RESID 263 (W): N 127.611 127.611 129.285 -1.674 RESID 263 (W): HA 4.316 4.316 4.833 -0.517 RESID 263 (W): C 172.019 172.019 174.176 -2.157 RESID 263 (W): CA 59.469 59.469 56.781 2.688 RESID 263 (W): CB 31.310 31.310 30.787 0.523 RESID 263 (W): H 9.193 9.193 8.361 0.832 RESID 264 (Y): N 123.004 123.004 127.398 -4.394 RESID 264 (Y): HA 5.058 5.058 4.501 0.557 RESID 264 (Y): C 173.605 173.605 174.871 -1.266 RESID 264 (Y): CA 54.381 54.381 55.551 -1.170 RESID 264 (Y): CB 41.766 41.766 38.783 2.983 RESID 264 (Y): H 6.701 6.701 8.065 -1.364 RESID 265 (C): N 126.052 126.052 121.553 4.499 RESID 265 (C): HA 3.652 3.652 4.027 -0.375 RESID 265 (C): CA 57.264 57.264 55.184 2.080 RESID 265 (C): CB 29.034 29.034 27.398 1.636 RESID 265 (C): H 9.180 9.180 8.021 1.159 RESID 266 (P): HA 4.031 4.031 3.848 0.183 RESID 266 (P): C 178.125 178.125 178.135 -0.010 RESID 266 (P): CA 65.305 65.305 66.301 -0.996 RESID 266 (P): CB 32.255 32.255 31.406 0.849 RESID 267 (E): N 116.083 116.083 116.529 -0.446 RESID 267 (E): HA 4.230 4.230 4.015 0.215 RESID 267 (E): C 178.032 178.032 178.834 -0.802 RESID 267 (E): CA 58.372 58.372 59.452 -1.080 RESID 267 (E): CB 31.390 31.390 28.013 3.377 RESID 267 (E): H 8.123 8.123 8.952 -0.829 RESID 268 (C): N 123.034 123.034 119.608 3.426 RESID 268 (C): HA 3.961 3.961 4.596 -0.635 RESID 268 (C): C 175.782 175.782 176.536 -0.754 RESID 268 (C): CA 62.290 62.290 60.859 1.431 RESID 268 (C): CB 30.916 30.916 26.799 4.117 RESID 268 (C): H 8.259 8.259 7.935 0.324 RESID 269 (K): N 118.837 118.837 119.145 -0.308 RESID 269 (K): HA 3.546 3.546 3.977 -0.431 RESID 269 (K): C 175.457 175.457 178.016 -2.559 RESID 269 (K): CA 57.066 57.066 58.349 -1.282 RESID 269 (K): CB 32.513 32.513 32.723 -0.210 RESID 269 (K): H 7.513 7.513 7.666 -0.153 RESID 270 (I): N 122.501 122.501 117.891 4.610 RESID 270 (I): HA 3.998 3.998 3.906 0.092 RESID 270 (I): CA 61.024 61.024 63.303 -2.279 RESID 270 (I): CB 38.645 38.645 38.813 -0.168 RESID 270 (I): H 7.508 7.508 8.043 -0.535 N HA C CA CB H RESID 224 (Y): -4.583 -0.065 0.147 -0.169 1.540 0.288 RESID 225 (C): -7.067 -1.213 1.215 1.699 -0.324 -1.278 RESID 226 (F): 3.180 -0.460 1.922 -0.686 -0.807 -0.803 RESID 227 (C): 1.474 -0.028 0.254 0.953 2.071 -0.732 RESID 228 (Q): 1.387 -0.035 -0.836 -1.165 0.664 -0.253 RESID 229 (R): -2.888 0.279 2.096 0.549 3.281 -0.021 RESID 230 (V): -7.741 0.137 0.409 -0.717 -0.209 -0.472 RESID 231 (S): -4.771 -0.665 0.150 1.719 -0.221 0.323 RESID 232 (F): -7.794 0.300 -2.039 -0.189 1.577 -1.686 RESID 233 (G): -4.650 ----- -1.289 0.436 ----- 0.411 RESID 234 (E): -0.134 -0.624 0.872 1.360 -0.668 -0.461 RESID 235 (M): 1.591 0.206 -1.069 -2.077 1.907 0.403 RESID 236 (V): ----- 0.376 ----- -0.857 1.340 ----- RESID 237 (A): -29.122 0.026 0.493 -0.644 -1.833 -0.255 RESID 238 (C): 2.100 -0.535 2.581 1.372 4.206 0.172 RESID 239 (D): -0.679 0.372 1.233 2.282 0.546 0.924 RESID 240 (G): 8.241 ----- ----- 0.196 ----- 3.043 RESID 241 (P): ----- 0.071 0.223 0.466 -0.176 ----- RESID 242 (N): -1.077 0.078 0.251 -1.323 0.786 0.515 RESID 243 (C): 0.879 -0.998 2.100 4.706 2.978 -1.478 RESID 244 (K): 2.669 0.066 1.242 0.703 0.096 0.375 RESID 245 (Y): 3.248 0.342 1.689 2.406 4.362 0.021 RESID 246 (E): -0.133 -0.056 -0.359 5.106 1.111 1.549 RESID 247 (W): 2.392 0.561 -0.447 -1.352 2.890 1.438 RESID 248 (F): -2.658 -0.172 1.313 0.558 -1.107 0.397 RESID 249 (H): 5.272 -0.758 1.935 3.942 -1.731 0.435 RESID 250 (Y): 2.691 -0.117 1.618 -1.758 -1.411 0.263 RESID 251 (D): -4.756 0.306 1.506 -0.281 -0.117 0.450 RESID 252 (C): 0.808 -0.153 0.137 1.617 2.974 -0.712 RESID 253 (V): -9.634 0.484 -1.588 -2.141 -0.649 -0.390 RESID 254 (N): 0.045 0.027 0.173 0.186 -0.182 -0.062 RESID 255 (L): -1.234 0.018 -0.030 -0.961 2.231 0.395 RESID 256 (K): -3.380 0.167 -0.581 -1.495 1.446 0.085 RESID 257 (E): -0.679 0.206 ----- -0.106 0.456 -0.289 RESID 258 (P): ----- -0.289 ----- -1.133 -0.315 ----- RESID 259 (P): ----- -0.156 -0.092 -0.277 -0.175 ----- RESID 260 (K): 2.931 -0.153 0.218 -0.080 -0.036 0.037 RESID 261 (G): 1.805 ----- 0.583 0.147 ----- 0.204 RESID 262 (T): 2.220 -0.094 0.181 -0.169 1.606 -0.224 RESID 263 (W): -1.674 -0.517 -2.157 2.688 0.523 0.832 RESID 264 (Y): -4.394 0.557 -1.266 -1.170 2.983 -1.364 RESID 265 (C): 4.499 -0.375 ----- 2.080 1.636 1.159 RESID 266 (P): ----- 0.183 -0.010 -0.996 0.849 ----- RESID 267 (E): -0.446 0.215 -0.802 -1.080 3.377 -0.829 RESID 268 (C): 3.426 -0.635 -0.754 1.431 4.117 0.324 RESID 269 (K): -0.308 -0.431 -2.559 -1.282 -0.210 -0.153 RESID 270 (I): 4.610 0.092 ----- -2.279 -0.168 -0.535 DATA CS_STAT_INFO N RMS: 5.877 ppm Count: 43 Average Difference: 1.117 +/- 5.838 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 51 Average Difference: 0.056 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.234 ppm Count: 42 Average Difference: -0.221 +/- 1.229 ppm DATA CS_STAT_INFO CA RMS: 1.698 ppm Count: 48 Average Difference: -0.231 +/- 1.700 ppm DATA CS_STAT_INFO CB RMS: 1.853 ppm Count: 45 Average Difference: -0.943 +/- 1.613 ppm DATA CS_STAT_INFO HN RMS: 0.843 ppm Count: 43 Average Difference: -0.045 +/- 0.852 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 127.344 -3.756 RESID 223 (L): HA 4.037 4.037 4.502 -0.465 RESID 223 (L): C 175.379 175.379 174.363 1.016 RESID 223 (L): CA 53.419 53.419 54.152 -0.733 RESID 223 (L): CB 42.760 42.760 40.763 1.997 RESID 223 (L): H 7.948 7.948 8.149 -0.201 RESID 224 (Y): N 120.500 120.500 123.975 -3.475 RESID 224 (Y): HA 4.859 4.859 4.816 0.043 RESID 224 (Y): C 174.240 174.240 174.155 0.085 RESID 224 (Y): CA 57.122 57.122 57.299 -0.177 RESID 224 (Y): CB 42.671 42.671 40.899 1.772 RESID 224 (Y): H 8.325 8.325 7.720 0.605 RESID 225 (C): N 115.156 115.156 122.159 -7.003 RESID 225 (C): HA 3.217 3.217 3.997 -0.780 RESID 225 (C): C 174.113 174.113 173.875 0.238 RESID 225 (C): CA 60.082 60.082 58.301 1.781 RESID 225 (C): CB 29.992 29.992 30.542 -0.550 RESID 225 (C): H 7.140 7.140 8.688 -1.548 RESID 226 (F): N 125.237 125.237 123.334 1.903 RESID 226 (F): HA 3.771 3.771 4.300 -0.529 RESID 226 (F): C 178.315 178.315 176.148 2.167 RESID 226 (F): CA 59.592 59.592 60.679 -1.087 RESID 226 (F): CB 38.649 38.649 39.606 -0.958 RESID 226 (F): H 8.041 8.041 8.876 -0.835 RESID 227 (C): N 117.426 117.426 116.111 1.315 RESID 227 (C): HA 4.493 4.493 4.567 -0.074 RESID 227 (C): C 174.749 174.749 174.528 0.221 RESID 227 (C): CA 59.028 59.028 58.456 0.572 RESID 227 (C): CB 29.453 29.453 27.358 2.095 RESID 227 (C): H 7.298 7.298 8.167 -0.869 RESID 228 (Q): N 119.767 119.767 118.071 1.696 RESID 228 (Q): HA 3.901 3.901 4.021 -0.120 RESID 228 (Q): C 173.816 173.816 174.384 -0.568 RESID 228 (Q): CA 55.861 55.861 57.337 -1.476 RESID 228 (Q): CB 27.155 27.155 26.653 0.502 RESID 228 (Q): H 7.641 7.641 7.694 -0.053 RESID 229 (R): N 118.142 118.142 120.159 -2.017 RESID 229 (R): HA 4.874 4.874 4.797 0.077 RESID 229 (R): C 176.249 176.249 175.078 1.171 RESID 229 (R): CA 55.006 55.006 54.141 0.865 RESID 229 (R): CB 36.452 36.452 33.038 3.414 RESID 229 (R): H 7.989 7.989 8.099 -0.110 RESID 230 (V): N 112.689 112.689 116.849 -4.160 RESID 230 (V): HA 4.540 4.540 4.694 -0.154 RESID 230 (V): C 176.016 176.016 176.959 -0.943 RESID 230 (V): CA 61.340 61.340 60.288 1.052 RESID 230 (V): CB 32.878 32.878 32.834 0.044 RESID 230 (V): H 7.898 7.898 8.288 -0.390 RESID 231 (S): N 114.642 114.642 116.300 -1.658 RESID 231 (S): HA 4.001 4.001 4.689 -0.688 RESID 231 (S): C 174.254 174.254 174.358 -0.104 RESID 231 (S): CA 59.148 59.148 58.227 0.921 RESID 231 (S): CB 63.231 63.231 62.485 0.746 RESID 231 (S): H 8.652 8.652 8.528 0.124 RESID 232 (F): N 119.930 119.930 128.823 -8.893 RESID 232 (F): HA 4.607 4.607 4.538 0.069 RESID 232 (F): C 174.431 174.431 175.525 -1.094 RESID 232 (F): CA 57.609 57.609 56.882 0.727 RESID 232 (F): CB 39.959 39.959 38.993 0.966 RESID 232 (F): H 7.301 7.301 8.013 -0.712 RESID 233 (G): N 108.767 108.767 113.811 -5.044 RESID 233 (G): C 173.193 173.193 173.132 0.061 RESID 233 (G): CA 45.619 45.619 45.251 0.368 RESID 233 (G): H 8.615 8.615 8.319 0.296 RESID 234 (E): N 121.866 121.866 117.540 4.326 RESID 234 (E): HA 3.964 3.964 4.675 -0.711 RESID 234 (E): C 176.178 176.178 174.775 1.403 RESID 234 (E): CA 56.180 56.180 54.568 1.613 RESID 234 (E): CB 27.966 27.966 32.273 -4.307 RESID 234 (E): H 8.209 8.209 8.056 0.153 RESID 235 (M): N 122.508 122.508 119.559 2.949 RESID 235 (M): HA 5.404 5.404 5.711 -0.307 RESID 235 (M): C 174.696 174.696 174.056 0.640 RESID 235 (M): CA 53.308 53.308 55.131 -1.823 RESID 235 (M): CB 35.941 35.941 36.816 -0.875 RESID 235 (M): H 8.216 8.216 8.816 -0.600 RESID 236 (V): HA 4.664 4.664 4.383 0.281 RESID 236 (V): CA 58.706 58.706 59.799 -1.093 RESID 236 (V): CB 35.196 35.196 34.112 1.084 RESID 237 (A): N 101.053 101.053 130.276 -29.223 RESID 237 (A): HA 4.482 4.482 4.359 0.123 RESID 237 (A): C 176.645 176.645 176.135 0.510 RESID 237 (A): CA 49.899 49.899 50.921 -1.022 RESID 237 (A): CB 17.978 17.978 19.719 -1.741 RESID 237 (A): H 7.980 7.980 8.157 -0.177 RESID 238 (C): N 123.507 123.507 119.791 3.716 RESID 238 (C): HA 4.704 4.704 5.310 -0.606 RESID 238 (C): C 176.963 176.963 173.681 3.282 RESID 238 (C): CA 59.436 59.436 57.696 1.740 RESID 238 (C): CB 33.071 33.071 30.250 2.821 RESID 238 (C): H 8.236 8.236 7.721 0.515 RESID 239 (D): N 128.517 128.517 127.021 1.496 RESID 239 (D): HA 4.683 4.683 4.706 -0.023 RESID 239 (D): C 176.136 176.136 174.726 1.410 RESID 239 (D): CA 56.231 56.231 53.575 2.656 RESID 239 (D): CB 41.347 41.347 42.828 -1.481 RESID 239 (D): H 8.884 8.884 8.263 0.621 RESID 240 (G): N 119.962 119.962 109.016 10.946 RESID 240 (G): CA 43.383 43.383 42.811 0.572 RESID 240 (G): H 10.294 10.294 7.686 2.608 RESID 241 (P): HA 4.346 4.346 4.269 0.077 RESID 241 (P): C 177.128 177.128 176.512 0.616 RESID 241 (P): CA 64.238 64.238 63.748 0.490 RESID 241 (P): CB 32.150 32.150 32.404 -0.254 RESID 242 (N): N 117.169 117.169 117.940 -0.771 RESID 242 (N): HA 4.895 4.895 4.751 0.144 RESID 242 (N): C 174.339 174.339 173.643 0.696 RESID 242 (N): CA 51.697 51.697 52.670 -0.973 RESID 242 (N): CB 39.282 39.282 39.403 -0.120 RESID 242 (N): H 8.817 8.817 8.259 0.558 RESID 243 (C): N 123.449 123.449 125.039 -1.590 RESID 243 (C): HA 3.558 3.558 4.727 -1.169 RESID 243 (C): C 177.191 177.191 174.887 2.304 RESID 243 (C): CA 63.177 63.177 58.419 4.758 RESID 243 (C): CB 30.857 30.857 27.566 3.291 RESID 243 (C): H 7.180 7.180 8.797 -1.617 RESID 244 (K): N 128.071 128.071 125.506 2.565 RESID 244 (K): HA 3.892 3.892 4.061 -0.169 RESID 244 (K): C 177.282 177.282 176.350 0.932 RESID 244 (K): CA 58.476 58.476 57.474 1.002 RESID 244 (K): CB 32.525 32.525 32.531 -0.006 RESID 244 (K): H 8.599 8.599 8.440 0.159 RESID 245 (Y): N 118.447 118.447 117.562 0.885 RESID 245 (Y): HA 4.717 4.717 4.474 0.243 RESID 245 (Y): C 177.944 177.944 176.411 1.533 RESID 245 (Y): CA 58.352 58.352 56.757 1.595 RESID 245 (Y): CB 40.137 40.137 36.433 3.704 RESID 245 (Y): H 8.000 8.000 8.102 -0.102 RESID 246 (E): N 118.160 118.160 117.878 0.282 RESID 246 (E): HA 3.808 3.808 3.956 -0.148 RESID 246 (E): C 175.841 175.841 176.229 -0.388 RESID 246 (E): CA 63.429 63.429 58.824 4.605 RESID 246 (E): CB 30.123 30.123 29.457 0.666 RESID 246 (E): H 8.893 8.893 8.027 0.866 RESID 247 (W): N 122.482 122.482 118.280 4.202 RESID 247 (W): HA 5.290 5.290 4.926 0.364 RESID 247 (W): C 174.811 174.811 175.563 -0.752 RESID 247 (W): CA 55.906 55.906 57.440 -1.534 RESID 247 (W): CB 32.992 32.992 30.696 2.296 RESID 247 (W): H 8.858 8.858 7.545 1.313 RESID 248 (F): N 116.496 116.496 118.143 -1.647 RESID 248 (F): HA 4.657 4.657 4.951 -0.294 RESID 248 (F): C 176.072 176.072 174.565 1.507 RESID 248 (F): CA 56.114 56.114 56.323 -0.209 RESID 248 (F): CB 42.586 42.586 44.015 -1.429 RESID 248 (F): H 9.214 9.214 8.681 0.533 RESID 249 (H): N 121.988 121.988 116.923 5.065 RESID 249 (H): HA 4.801 4.801 5.145 -0.344 RESID 249 (H): C 178.067 178.067 174.548 3.519 RESID 249 (H): CA 57.861 57.861 55.161 2.700 RESID 249 (H): CB 30.169 30.169 32.243 -2.074 RESID 249 (H): H 8.425 8.425 8.209 0.216 RESID 250 (Y): N 125.011 125.011 121.509 3.502 RESID 250 (Y): HA 3.881 3.881 4.086 -0.205 RESID 250 (Y): C 178.897 178.897 177.501 1.396 RESID 250 (Y): CA 61.305 61.305 62.063 -0.758 RESID 250 (Y): CB 36.633 36.633 38.175 -1.542 RESID 250 (Y): H 8.506 8.506 8.822 -0.316 RESID 251 (D): N 114.145 114.145 118.960 -4.815 RESID 251 (D): HA 4.615 4.615 4.383 0.232 RESID 251 (D): C 179.220 179.220 178.257 0.963 RESID 251 (D): CA 57.333 57.333 57.206 0.127 RESID 251 (D): CB 40.576 40.576 40.341 0.235 RESID 251 (D): H 9.037 9.037 8.644 0.393 RESID 252 (C): N 118.455 118.455 118.094 0.361 RESID 252 (C): HA 4.220 4.220 4.383 -0.163 RESID 252 (C): C 176.843 176.843 176.540 0.303 RESID 252 (C): CA 62.814 62.814 61.675 1.139 RESID 252 (C): CB 29.902 29.902 27.327 2.575 RESID 252 (C): H 7.340 7.340 7.963 -0.623 RESID 253 (V): N 106.597 106.597 115.438 -8.841 RESID 253 (V): HA 4.723 4.723 4.243 0.480 RESID 253 (V): C 174.240 174.240 175.585 -1.345 RESID 253 (V): CA 60.181 60.181 62.315 -2.134 RESID 253 (V): CB 31.314 31.314 31.798 -0.484 RESID 253 (V): H 7.204 7.204 7.633 -0.429 RESID 254 (N): N 116.291 116.291 115.066 1.225 RESID 254 (N): HA 4.378 4.378 4.342 0.036 RESID 254 (N): C 174.226 174.226 174.336 -0.110 RESID 254 (N): CA 54.582 54.582 54.444 0.138 RESID 254 (N): CB 37.360 37.360 36.371 0.989 RESID 254 (N): H 7.689 7.689 7.851 -0.162 RESID 255 (L): N 118.583 118.583 119.890 -1.307 RESID 255 (L): HA 4.398 4.398 4.320 0.078 RESID 255 (L): C 177.013 177.013 176.705 0.308 RESID 255 (L): CA 54.242 54.242 54.799 -0.557 RESID 255 (L): CB 44.055 44.055 41.385 2.670 RESID 255 (L): H 7.964 7.964 7.577 0.387 RESID 256 (K): N 119.435 119.435 125.407 -5.972 RESID 256 (K): HA 4.426 4.426 4.235 0.191 RESID 256 (K): C 175.527 175.527 176.162 -0.635 RESID 256 (K): CA 55.595 55.595 57.798 -2.203 RESID 256 (K): CB 34.121 34.121 33.230 0.891 RESID 256 (K): H 8.724 8.724 8.735 -0.011 RESID 257 (E): N 117.177 117.177 117.983 -0.806 RESID 257 (E): HA 4.803 4.803 4.714 0.089 RESID 257 (E): CA 53.258 53.258 53.039 0.218 RESID 257 (E): CB 30.332 30.332 31.720 -1.388 RESID 257 (E): H 7.457 7.457 7.988 -0.531 RESID 258 (P): HA 4.474 4.474 4.688 -0.214 RESID 258 (P): CA 61.331 61.331 62.187 -0.856 RESID 258 (P): CB 30.980 30.980 31.326 -0.346 RESID 259 (P): HA 4.325 4.325 4.427 -0.102 RESID 259 (P): C 176.772 176.772 176.957 -0.185 RESID 259 (P): CA 62.673 62.673 62.841 -0.168 RESID 259 (P): CB 32.154 32.154 32.212 -0.058 RESID 260 (K): N 122.454 122.454 119.878 2.576 RESID 260 (K): HA 4.299 4.299 4.499 -0.200 RESID 260 (K): C 176.730 176.730 176.754 -0.024 RESID 260 (K): CA 56.086 56.086 55.955 0.131 RESID 260 (K): CB 32.547 32.547 32.615 -0.068 RESID 260 (K): H 8.582 8.582 8.531 0.051 RESID 261 (G): N 110.981 110.981 109.262 1.719 RESID 261 (G): C 173.420 173.420 172.978 0.442 RESID 261 (G): CA 44.793 44.793 44.839 -0.046 RESID 261 (G): H 8.033 8.033 7.869 0.164 RESID 262 (T): N 116.671 116.671 115.365 1.306 RESID 262 (T): HA 4.167 4.167 4.389 -0.222 RESID 262 (T): C 173.978 173.978 174.408 -0.430 RESID 262 (T): CA 62.105 62.105 62.189 -0.084 RESID 262 (T): CB 70.480 70.480 68.577 1.903 RESID 262 (T): H 7.999 7.999 8.206 -0.207 RESID 263 (W): N 127.611 127.611 129.787 -2.176 RESID 263 (W): HA 4.316 4.316 4.870 -0.554 RESID 263 (W): C 172.019 172.019 174.008 -1.989 RESID 263 (W): CA 59.469 59.469 56.179 3.290 RESID 263 (W): CB 31.310 31.310 30.687 0.623 RESID 263 (W): H 9.193 9.193 8.219 0.974 RESID 264 (Y): N 123.004 123.004 129.220 -6.216 RESID 264 (Y): HA 5.058 5.058 4.381 0.677 RESID 264 (Y): C 173.605 173.605 175.244 -1.639 RESID 264 (Y): CA 54.381 54.381 56.716 -2.335 RESID 264 (Y): CB 41.766 41.766 37.006 4.760 RESID 264 (Y): H 6.701 6.701 8.321 -1.620 RESID 265 (C): N 126.052 126.052 123.175 2.877 RESID 265 (C): HA 3.652 3.652 3.674 -0.022 RESID 265 (C): CA 57.264 57.264 55.330 1.934 RESID 265 (C): CB 29.034 29.034 26.604 2.430 RESID 265 (C): H 9.180 9.180 7.710 1.470 RESID 266 (P): HA 4.031 4.031 3.834 0.197 RESID 266 (P): C 178.125 178.125 178.077 0.048 RESID 266 (P): CA 65.305 65.305 66.393 -1.088 RESID 266 (P): CB 32.255 32.255 31.514 0.741 RESID 267 (E): N 116.083 116.083 116.457 -0.374 RESID 267 (E): HA 4.230 4.230 4.101 0.129 RESID 267 (E): C 178.032 178.032 178.103 -0.071 RESID 267 (E): CA 58.372 58.372 58.570 -0.198 RESID 267 (E): CB 31.390 31.390 28.154 3.236 RESID 267 (E): H 8.123 8.123 8.737 -0.614 RESID 268 (C): N 123.034 123.034 118.083 4.951 RESID 268 (C): HA 3.961 3.961 4.362 -0.401 RESID 268 (C): C 175.782 175.782 177.058 -1.276 RESID 268 (C): CA 62.290 62.290 61.336 0.954 RESID 268 (C): CB 30.916 30.916 26.473 4.443 RESID 268 (C): H 8.259 8.259 7.791 0.468 RESID 269 (K): N 118.837 118.837 121.068 -2.231 RESID 269 (K): HA 3.546 3.546 4.122 -0.576 RESID 269 (K): C 175.457 175.457 177.951 -2.494 RESID 269 (K): CA 57.066 57.066 58.634 -1.568 RESID 269 (K): CB 32.513 32.513 32.906 -0.393 RESID 269 (K): H 7.513 7.513 7.602 -0.089 RESID 270 (I): N 122.501 122.501 113.991 8.510 RESID 270 (I): HA 3.998 3.998 4.179 -0.181 RESID 270 (I): CA 61.024 61.024 61.016 0.008 RESID 270 (I): CB 38.645 38.645 37.828 0.817 RESID 270 (I): H 7.508 7.508 7.659 -0.151 N HA C CA CB H RESID 224 (Y): -3.475 0.043 0.085 -0.177 1.772 0.605 RESID 225 (C): -7.003 -0.780 0.238 1.781 -0.550 -1.548 RESID 226 (F): 1.903 -0.529 2.167 -1.087 -0.958 -0.835 RESID 227 (C): 1.315 -0.074 0.221 0.572 2.095 -0.869 RESID 228 (Q): 1.696 -0.120 -0.568 -1.476 0.502 -0.053 RESID 229 (R): -2.017 0.077 1.171 0.865 3.414 -0.110 RESID 230 (V): -4.160 -0.154 -0.943 1.052 0.044 -0.390 RESID 231 (S): -1.658 -0.688 -0.104 0.921 0.746 0.124 RESID 232 (F): -8.893 0.069 -1.094 0.727 0.966 -0.712 RESID 233 (G): -5.044 ----- 0.061 0.368 ----- 0.296 RESID 234 (E): 4.326 -0.711 1.403 1.613 -4.307 0.153 RESID 235 (M): 2.949 -0.307 0.640 -1.823 -0.875 -0.600 RESID 236 (V): ----- 0.281 ----- -1.093 1.084 ----- RESID 237 (A): -29.223 0.123 0.510 -1.022 -1.741 -0.177 RESID 238 (C): 3.716 -0.606 3.282 1.740 2.821 0.515 RESID 239 (D): 1.496 -0.023 1.410 2.656 -1.481 0.621 RESID 240 (G): 10.946 ----- ----- 0.572 ----- 2.608 RESID 241 (P): ----- 0.077 0.616 0.490 -0.254 ----- RESID 242 (N): -0.771 0.144 0.696 -0.973 -0.120 0.558 RESID 243 (C): -1.590 -1.169 2.304 4.758 3.291 -1.617 RESID 244 (K): 2.565 -0.169 0.932 1.002 -0.006 0.159 RESID 245 (Y): 0.885 0.243 1.533 1.595 3.704 -0.102 RESID 246 (E): 0.282 -0.148 -0.388 4.605 0.666 0.866 RESID 247 (W): 4.202 0.364 -0.752 -1.534 2.296 1.313 RESID 248 (F): -1.647 -0.294 1.507 -0.209 -1.429 0.533 RESID 249 (H): 5.065 -0.344 3.519 2.700 -2.074 0.216 RESID 250 (Y): 3.502 -0.205 1.396 -0.758 -1.542 -0.316 RESID 251 (D): -4.815 0.232 0.963 0.127 0.235 0.393 RESID 252 (C): 0.361 -0.163 0.303 1.139 2.575 -0.623 RESID 253 (V): -8.841 0.480 -1.345 -2.134 -0.484 -0.429 RESID 254 (N): 1.225 0.036 -0.110 0.138 0.989 -0.162 RESID 255 (L): -1.307 0.078 0.308 -0.557 2.670 0.387 RESID 256 (K): -5.972 0.191 -0.635 -2.203 0.891 -0.011 RESID 257 (E): -0.806 0.089 ----- 0.218 -1.388 -0.531 RESID 258 (P): ----- -0.214 ----- -0.856 -0.346 ----- RESID 259 (P): ----- -0.102 -0.185 -0.168 -0.058 ----- RESID 260 (K): 2.576 -0.200 -0.024 0.131 -0.068 0.051 RESID 261 (G): 1.719 ----- 0.442 -0.046 ----- 0.164 RESID 262 (T): 1.306 -0.222 -0.430 -0.084 1.903 -0.207 RESID 263 (W): -2.176 -0.554 -1.989 3.290 0.623 0.974 RESID 264 (Y): -6.216 0.677 -1.639 -2.335 4.760 -1.620 RESID 265 (C): 2.877 -0.022 ----- 1.934 2.430 1.470 RESID 266 (P): ----- 0.197 0.048 -1.088 0.741 ----- RESID 267 (E): -0.374 0.129 -0.071 -0.198 3.236 -0.614 RESID 268 (C): 4.951 -0.401 -1.276 0.954 4.443 0.468 RESID 269 (K): -2.231 -0.576 -2.494 -1.568 -0.393 -0.089 RESID 270 (I): 8.510 -0.181 ----- 0.008 0.817 -0.151 DATA CS_STAT_INFO N RMS: 6.108 ppm Count: 43 Average Difference: 0.781 +/- 6.129 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 51 Average Difference: 0.094 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.291 ppm Count: 42 Average Difference: -0.303 +/- 1.270 ppm DATA CS_STAT_INFO CA RMS: 1.612 ppm Count: 48 Average Difference: -0.288 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 2.005 ppm Count: 45 Average Difference: -0.747 +/- 1.882 ppm DATA CS_STAT_INFO HN RMS: 0.783 ppm Count: 43 Average Difference: -0.012 +/- 0.792 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 124.222 -0.634 RESID 223 (L): HA 4.037 4.037 4.587 -0.550 RESID 223 (L): C 175.379 175.379 175.147 0.232 RESID 223 (L): CA 53.419 53.419 54.626 -1.207 RESID 223 (L): CB 42.760 42.760 41.995 0.764 RESID 223 (L): H 7.948 7.948 7.971 -0.023 RESID 224 (Y): N 120.500 120.500 125.559 -5.059 RESID 224 (Y): HA 4.859 4.859 4.893 -0.034 RESID 224 (Y): C 174.240 174.240 174.050 0.190 RESID 224 (Y): CA 57.122 57.122 57.721 -0.599 RESID 224 (Y): CB 42.671 42.671 41.399 1.272 RESID 224 (Y): H 8.325 8.325 8.397 -0.072 RESID 225 (C): N 115.156 115.156 121.695 -6.539 RESID 225 (C): HA 3.217 3.217 4.489 -1.272 RESID 225 (C): C 174.113 174.113 174.032 0.081 RESID 225 (C): CA 60.082 60.082 58.472 1.610 RESID 225 (C): CB 29.992 29.992 30.318 -0.326 RESID 225 (C): H 7.140 7.140 8.763 -1.623 RESID 226 (F): N 125.237 125.237 124.500 0.737 RESID 226 (F): HA 3.771 3.771 3.954 -0.183 RESID 226 (F): C 178.315 178.315 176.058 2.257 RESID 226 (F): CA 59.592 59.592 60.510 -0.918 RESID 226 (F): CB 38.649 38.649 39.131 -0.482 RESID 226 (F): H 8.041 8.041 8.643 -0.602 RESID 227 (C): N 117.426 117.426 115.483 1.943 RESID 227 (C): HA 4.493 4.493 4.417 0.076 RESID 227 (C): C 174.749 174.749 174.606 0.143 RESID 227 (C): CA 59.028 59.028 58.717 0.311 RESID 227 (C): CB 29.453 29.453 27.791 1.662 RESID 227 (C): H 7.298 7.298 8.168 -0.870 RESID 228 (Q): N 119.767 119.767 118.608 1.159 RESID 228 (Q): HA 3.901 3.901 3.934 -0.033 RESID 228 (Q): C 173.816 173.816 174.562 -0.746 RESID 228 (Q): CA 55.861 55.861 56.988 -1.127 RESID 228 (Q): CB 27.155 27.155 26.398 0.758 RESID 228 (Q): H 7.641 7.641 7.834 -0.193 RESID 229 (R): N 118.142 118.142 120.796 -2.654 RESID 229 (R): HA 4.874 4.874 4.582 0.292 RESID 229 (R): C 176.249 176.249 174.068 2.181 RESID 229 (R): CA 55.006 55.006 54.879 0.127 RESID 229 (R): CB 36.452 36.452 32.851 3.601 RESID 229 (R): H 7.989 7.989 8.036 -0.047 RESID 230 (V): N 112.689 112.689 119.274 -6.585 RESID 230 (V): HA 4.540 4.540 4.262 0.278 RESID 230 (V): C 176.016 176.016 174.989 1.027 RESID 230 (V): CA 61.340 61.340 61.591 -0.251 RESID 230 (V): CB 32.878 32.878 32.529 0.348 RESID 230 (V): H 7.898 7.898 8.403 -0.505 RESID 231 (S): N 114.642 114.642 114.740 -0.098 RESID 231 (S): HA 4.001 4.001 4.776 -0.775 RESID 231 (S): C 174.254 174.254 173.401 0.853 RESID 231 (S): CA 59.148 59.148 57.103 2.045 RESID 231 (S): CB 63.231 63.231 63.818 -0.587 RESID 231 (S): H 8.652 8.652 8.272 0.380 RESID 232 (F): N 119.930 119.930 121.874 -1.944 RESID 232 (F): HA 4.607 4.607 4.502 0.105 RESID 232 (F): C 174.431 174.431 176.317 -1.886 RESID 232 (F): CA 57.609 57.609 57.777 -0.168 RESID 232 (F): CB 39.959 39.959 38.335 1.624 RESID 232 (F): H 7.301 7.301 8.030 -0.729 RESID 233 (G): N 108.767 108.767 113.674 -4.907 RESID 233 (G): C 173.193 173.193 174.151 -0.958 RESID 233 (G): CA 45.619 45.619 45.190 0.429 RESID 233 (G): H 8.615 8.615 8.798 -0.183 RESID 234 (E): N 121.866 121.866 120.545 1.321 RESID 234 (E): HA 3.964 3.964 4.598 -0.634 RESID 234 (E): C 176.178 176.178 174.783 1.395 RESID 234 (E): CA 56.180 56.180 55.967 0.213 RESID 234 (E): CB 27.966 27.966 29.818 -1.852 RESID 234 (E): H 8.209 8.209 7.860 0.349 RESID 235 (M): N 122.508 122.508 120.337 2.171 RESID 235 (M): HA 5.404 5.404 5.350 0.054 RESID 235 (M): C 174.696 174.696 174.956 -0.260 RESID 235 (M): CA 53.308 53.308 54.339 -1.031 RESID 235 (M): CB 35.941 35.941 35.734 0.207 RESID 235 (M): H 8.216 8.216 8.310 -0.094 RESID 236 (V): HA 4.664 4.664 4.301 0.363 RESID 236 (V): CA 58.706 58.706 60.095 -1.389 RESID 236 (V): CB 35.196 35.196 33.552 1.644 RESID 237 (A): N 101.053 101.053 130.827 -29.774 RESID 237 (A): HA 4.482 4.482 4.140 0.342 RESID 237 (A): C 176.645 176.645 176.311 0.334 RESID 237 (A): CA 49.899 49.899 50.755 -0.856 RESID 237 (A): CB 17.978 17.978 19.428 -1.450 RESID 237 (A): H 7.980 7.980 8.348 -0.368 RESID 238 (C): N 123.507 123.507 124.913 -1.406 RESID 238 (C): HA 4.704 4.704 5.151 -0.447 RESID 238 (C): C 176.963 176.963 174.630 2.333 RESID 238 (C): CA 59.436 59.436 57.903 1.533 RESID 238 (C): CB 33.071 33.071 27.508 5.563 RESID 238 (C): H 8.236 8.236 8.378 -0.142 RESID 239 (D): N 128.517 128.517 128.617 -0.100 RESID 239 (D): HA 4.683 4.683 4.545 0.138 RESID 239 (D): C 176.136 176.136 175.649 0.487 RESID 239 (D): CA 56.231 56.231 53.903 2.328 RESID 239 (D): CB 41.347 41.347 40.994 0.353 RESID 239 (D): H 8.884 8.884 8.044 0.840 RESID 240 (G): N 119.962 119.962 112.266 7.696 RESID 240 (G): CA 43.383 43.383 42.918 0.465 RESID 240 (G): H 10.294 10.294 7.548 2.746 RESID 241 (P): HA 4.346 4.346 4.250 0.096 RESID 241 (P): C 177.128 177.128 176.192 0.936 RESID 241 (P): CA 64.238 64.238 63.838 0.400 RESID 241 (P): CB 32.150 32.150 32.283 -0.133 RESID 242 (N): N 117.169 117.169 116.894 0.275 RESID 242 (N): HA 4.895 4.895 4.698 0.197 RESID 242 (N): C 174.339 174.339 173.787 0.552 RESID 242 (N): CA 51.697 51.697 52.698 -1.001 RESID 242 (N): CB 39.282 39.282 38.844 0.438 RESID 242 (N): H 8.817 8.817 8.145 0.672 RESID 243 (C): N 123.449 123.449 124.436 -0.987 RESID 243 (C): HA 3.558 3.558 4.900 -1.342 RESID 243 (C): C 177.191 177.191 174.936 2.255 RESID 243 (C): CA 63.177 63.177 58.594 4.583 RESID 243 (C): CB 30.857 30.857 27.792 3.065 RESID 243 (C): H 7.180 7.180 9.111 -1.931 RESID 244 (K): N 128.071 128.071 127.739 0.332 RESID 244 (K): HA 3.892 3.892 3.917 -0.025 RESID 244 (K): C 177.282 177.282 175.634 1.648 RESID 244 (K): CA 58.476 58.476 57.918 0.558 RESID 244 (K): CB 32.525 32.525 31.744 0.781 RESID 244 (K): H 8.599 8.599 8.706 -0.107 RESID 245 (Y): N 118.447 118.447 117.892 0.555 RESID 245 (Y): HA 4.717 4.717 4.589 0.128 RESID 245 (Y): C 177.944 177.944 176.016 1.928 RESID 245 (Y): CA 58.352 58.352 56.305 2.047 RESID 245 (Y): CB 40.137 40.137 37.254 2.884 RESID 245 (Y): H 8.000 8.000 8.092 -0.092 RESID 246 (E): N 118.160 118.160 119.472 -1.312 RESID 246 (E): HA 3.808 3.808 4.010 -0.202 RESID 246 (E): C 175.841 175.841 176.219 -0.378 RESID 246 (E): CA 63.429 63.429 58.538 4.891 RESID 246 (E): CB 30.123 30.123 29.206 0.917 RESID 246 (E): H 8.893 8.893 7.418 1.475 RESID 247 (W): N 122.482 122.482 119.548 2.934 RESID 247 (W): HA 5.290 5.290 4.611 0.679 RESID 247 (W): C 174.811 174.811 175.190 -0.379 RESID 247 (W): CA 55.906 55.906 57.511 -1.605 RESID 247 (W): CB 32.992 32.992 29.931 3.061 RESID 247 (W): H 8.858 8.858 7.503 1.355 RESID 248 (F): N 116.496 116.496 118.933 -2.437 RESID 248 (F): HA 4.657 4.657 4.758 -0.101 RESID 248 (F): C 176.072 176.072 174.685 1.387 RESID 248 (F): CA 56.114 56.114 55.875 0.239 RESID 248 (F): CB 42.586 42.586 43.500 -0.914 RESID 248 (F): H 9.214 9.214 8.662 0.552 RESID 249 (H): N 121.988 121.988 115.546 6.442 RESID 249 (H): HA 4.801 4.801 5.152 -0.351 RESID 249 (H): C 178.067 178.067 175.282 2.785 RESID 249 (H): CA 57.861 57.861 54.430 3.431 RESID 249 (H): CB 30.169 30.169 32.359 -2.190 RESID 249 (H): H 8.425 8.425 8.050 0.375 RESID 250 (Y): N 125.011 125.011 121.279 3.732 RESID 250 (Y): HA 3.881 3.881 4.085 -0.204 RESID 250 (Y): C 178.897 178.897 177.373 1.524 RESID 250 (Y): CA 61.305 61.305 62.008 -0.703 RESID 250 (Y): CB 36.633 36.633 37.941 -1.308 RESID 250 (Y): H 8.506 8.506 9.371 -0.865 RESID 251 (D): N 114.145 114.145 119.380 -5.235 RESID 251 (D): HA 4.615 4.615 4.454 0.161 RESID 251 (D): C 179.220 179.220 177.721 1.499 RESID 251 (D): CA 57.333 57.333 57.589 -0.256 RESID 251 (D): CB 40.576 40.576 40.519 0.057 RESID 251 (D): H 9.037 9.037 8.635 0.402 RESID 252 (C): N 118.455 118.455 117.192 1.263 RESID 252 (C): HA 4.220 4.220 4.433 -0.213 RESID 252 (C): C 176.843 176.843 176.500 0.343 RESID 252 (C): CA 62.814 62.814 61.097 1.717 RESID 252 (C): CB 29.902 29.902 27.781 2.121 RESID 252 (C): H 7.340 7.340 8.007 -0.667 RESID 253 (V): N 106.597 106.597 114.269 -7.672 RESID 253 (V): HA 4.723 4.723 4.244 0.479 RESID 253 (V): C 174.240 174.240 175.385 -1.145 RESID 253 (V): CA 60.181 60.181 62.276 -2.095 RESID 253 (V): CB 31.314 31.314 32.082 -0.768 RESID 253 (V): H 7.204 7.204 7.507 -0.303 RESID 254 (N): N 116.291 116.291 115.701 0.590 RESID 254 (N): HA 4.378 4.378 4.368 0.010 RESID 254 (N): C 174.226 174.226 174.305 -0.079 RESID 254 (N): CA 54.582 54.582 53.837 0.745 RESID 254 (N): CB 37.360 37.360 36.706 0.654 RESID 254 (N): H 7.689 7.689 7.950 -0.261 RESID 255 (L): N 118.583 118.583 120.180 -1.597 RESID 255 (L): HA 4.398 4.398 4.324 0.074 RESID 255 (L): C 177.013 177.013 177.436 -0.423 RESID 255 (L): CA 54.242 54.242 55.351 -1.109 RESID 255 (L): CB 44.055 44.055 41.566 2.489 RESID 255 (L): H 7.964 7.964 7.821 0.143 RESID 256 (K): N 119.435 119.435 126.856 -7.421 RESID 256 (K): HA 4.426 4.426 4.135 0.291 RESID 256 (K): C 175.527 175.527 176.151 -0.624 RESID 256 (K): CA 55.595 55.595 57.839 -2.244 RESID 256 (K): CB 34.121 34.121 33.082 1.039 RESID 256 (K): H 8.724 8.724 8.943 -0.219 RESID 257 (E): N 117.177 117.177 117.946 -0.769 RESID 257 (E): HA 4.803 4.803 4.791 0.012 RESID 257 (E): CA 53.258 53.258 53.273 -0.015 RESID 257 (E): CB 30.332 30.332 30.781 -0.449 RESID 257 (E): H 7.457 7.457 8.032 -0.575 RESID 258 (P): HA 4.474 4.474 4.596 -0.122 RESID 258 (P): CA 61.331 61.331 62.402 -1.071 RESID 258 (P): CB 30.980 30.980 31.632 -0.652 RESID 259 (P): HA 4.325 4.325 4.486 -0.161 RESID 259 (P): C 176.772 176.772 177.034 -0.262 RESID 259 (P): CA 62.673 62.673 62.838 -0.165 RESID 259 (P): CB 32.154 32.154 32.471 -0.317 RESID 260 (K): N 122.454 122.454 121.279 1.175 RESID 260 (K): HA 4.299 4.299 4.415 -0.116 RESID 260 (K): C 176.730 176.730 177.471 -0.741 RESID 260 (K): CA 56.086 56.086 56.796 -0.710 RESID 260 (K): CB 32.547 32.547 32.808 -0.261 RESID 260 (K): H 8.582 8.582 8.695 -0.113 RESID 261 (G): N 110.981 110.981 108.077 2.904 RESID 261 (G): C 173.420 173.420 173.448 -0.028 RESID 261 (G): CA 44.793 44.793 43.880 0.913 RESID 261 (G): H 8.033 8.033 7.751 0.282 RESID 262 (T): N 116.671 116.671 116.668 0.003 RESID 262 (T): HA 4.167 4.167 4.056 0.111 RESID 262 (T): C 173.978 173.978 173.985 -0.007 RESID 262 (T): CA 62.105 62.105 62.599 -0.494 RESID 262 (T): CB 70.480 70.480 68.942 1.538 RESID 262 (T): H 7.999 7.999 8.198 -0.199 RESID 263 (W): N 127.611 127.611 128.787 -1.176 RESID 263 (W): HA 4.316 4.316 4.582 -0.266 RESID 263 (W): C 172.019 172.019 174.291 -2.272 RESID 263 (W): CA 59.469 59.469 57.401 2.068 RESID 263 (W): CB 31.310 31.310 30.796 0.514 RESID 263 (W): H 9.193 9.193 8.203 0.990 RESID 264 (Y): N 123.004 123.004 122.451 0.553 RESID 264 (Y): HA 5.058 5.058 4.959 0.099 RESID 264 (Y): C 173.605 173.605 174.816 -1.211 RESID 264 (Y): CA 54.381 54.381 55.997 -1.616 RESID 264 (Y): CB 41.766 41.766 41.167 0.599 RESID 264 (Y): H 6.701 6.701 7.068 -0.367 RESID 265 (C): N 126.052 126.052 118.747 7.305 RESID 265 (C): HA 3.652 3.652 4.636 -0.984 RESID 265 (C): CA 57.264 57.264 55.142 2.122 RESID 265 (C): CB 29.034 29.034 29.186 -0.152 RESID 265 (C): H 9.180 9.180 8.481 0.699 RESID 266 (P): HA 4.031 4.031 3.937 0.094 RESID 266 (P): C 178.125 178.125 177.828 0.297 RESID 266 (P): CA 65.305 65.305 66.359 -1.054 RESID 266 (P): CB 32.255 32.255 31.713 0.542 RESID 267 (E): N 116.083 116.083 115.429 0.654 RESID 267 (E): HA 4.230 4.230 4.288 -0.058 RESID 267 (E): C 178.032 178.032 177.504 0.528 RESID 267 (E): CA 58.372 58.372 58.190 0.182 RESID 267 (E): CB 31.390 31.390 27.864 3.526 RESID 267 (E): H 8.123 8.123 8.682 -0.559 RESID 268 (C): N 123.034 123.034 117.231 5.803 RESID 268 (C): HA 3.961 3.961 4.471 -0.510 RESID 268 (C): C 175.782 175.782 176.447 -0.665 RESID 268 (C): CA 62.290 62.290 60.761 1.529 RESID 268 (C): CB 30.916 30.916 28.355 2.561 RESID 268 (C): H 8.259 8.259 7.946 0.313 RESID 269 (K): N 118.837 118.837 119.645 -0.808 RESID 269 (K): HA 3.546 3.546 4.099 -0.553 RESID 269 (K): C 175.457 175.457 177.803 -2.346 RESID 269 (K): CA 57.066 57.066 58.051 -0.985 RESID 269 (K): CB 32.513 32.513 32.748 -0.235 RESID 269 (K): H 7.513 7.513 7.667 -0.154 RESID 270 (I): N 122.501 122.501 115.690 6.811 RESID 270 (I): HA 3.998 3.998 4.264 -0.266 RESID 270 (I): CA 61.024 61.024 60.964 0.060 RESID 270 (I): CB 38.645 38.645 37.063 1.582 RESID 270 (I): H 7.508 7.508 7.731 -0.223 N HA C CA CB H RESID 224 (Y): -5.059 -0.034 0.190 -0.599 1.272 -0.072 RESID 225 (C): -6.539 -1.272 0.081 1.610 -0.326 -1.623 RESID 226 (F): 0.737 -0.183 2.257 -0.918 -0.482 -0.602 RESID 227 (C): 1.943 0.076 0.143 0.311 1.662 -0.870 RESID 228 (Q): 1.159 -0.033 -0.746 -1.127 0.758 -0.193 RESID 229 (R): -2.654 0.292 2.181 0.127 3.601 -0.047 RESID 230 (V): -6.585 0.278 1.027 -0.251 0.348 -0.505 RESID 231 (S): -0.098 -0.775 0.853 2.045 -0.587 0.380 RESID 232 (F): -1.944 0.105 -1.886 -0.168 1.624 -0.729 RESID 233 (G): -4.907 ----- -0.958 0.429 ----- -0.183 RESID 234 (E): 1.321 -0.634 1.395 0.213 -1.852 0.349 RESID 235 (M): 2.171 0.054 -0.260 -1.031 0.207 -0.094 RESID 236 (V): ----- 0.363 ----- -1.389 1.644 ----- RESID 237 (A): -29.774 0.342 0.334 -0.856 -1.450 -0.368 RESID 238 (C): -1.406 -0.447 2.333 1.533 5.563 -0.142 RESID 239 (D): -0.100 0.138 0.487 2.328 0.353 0.840 RESID 240 (G): 7.696 ----- ----- 0.465 ----- 2.746 RESID 241 (P): ----- 0.096 0.936 0.400 -0.133 ----- RESID 242 (N): 0.275 0.197 0.552 -1.001 0.438 0.672 RESID 243 (C): -0.987 -1.342 2.255 4.583 3.065 -1.931 RESID 244 (K): 0.332 -0.025 1.648 0.558 0.781 -0.107 RESID 245 (Y): 0.555 0.128 1.928 2.047 2.884 -0.092 RESID 246 (E): -1.312 -0.202 -0.378 4.891 0.917 1.475 RESID 247 (W): 2.934 0.679 -0.379 -1.605 3.061 1.355 RESID 248 (F): -2.437 -0.101 1.387 0.239 -0.914 0.552 RESID 249 (H): 6.442 -0.351 2.785 3.431 -2.190 0.375 RESID 250 (Y): 3.732 -0.204 1.524 -0.703 -1.308 -0.865 RESID 251 (D): -5.235 0.161 1.499 -0.256 0.057 0.402 RESID 252 (C): 1.263 -0.213 0.343 1.717 2.121 -0.667 RESID 253 (V): -7.672 0.479 -1.145 -2.095 -0.768 -0.303 RESID 254 (N): 0.590 0.010 -0.079 0.745 0.654 -0.261 RESID 255 (L): -1.597 0.074 -0.423 -1.109 2.489 0.143 RESID 256 (K): -7.421 0.291 -0.624 -2.244 1.039 -0.219 RESID 257 (E): -0.769 0.012 ----- -0.015 -0.449 -0.575 RESID 258 (P): ----- -0.122 ----- -1.071 -0.652 ----- RESID 259 (P): ----- -0.161 -0.262 -0.165 -0.317 ----- RESID 260 (K): 1.175 -0.116 -0.741 -0.710 -0.261 -0.113 RESID 261 (G): 2.904 ----- -0.028 0.913 ----- 0.282 RESID 262 (T): 0.003 0.111 -0.007 -0.494 1.538 -0.199 RESID 263 (W): -1.176 -0.266 -2.272 2.068 0.514 0.990 RESID 264 (Y): 0.553 0.099 -1.211 -1.616 0.599 -0.367 RESID 265 (C): 7.305 -0.984 ----- 2.122 -0.152 0.699 RESID 266 (P): ----- 0.094 0.297 -1.054 0.542 ----- RESID 267 (E): 0.654 -0.058 0.528 0.182 3.526 -0.559 RESID 268 (C): 5.803 -0.510 -0.665 1.529 2.561 0.313 RESID 269 (K): -0.808 -0.553 -2.346 -0.985 -0.235 -0.154 RESID 270 (I): 6.811 -0.266 ----- 0.060 1.582 -0.223 DATA CS_STAT_INFO N RMS: 5.852 ppm Count: 43 Average Difference: 0.762 +/- 5.871 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 51 Average Difference: 0.117 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.267 ppm Count: 42 Average Difference: -0.304 +/- 1.244 ppm DATA CS_STAT_INFO CA RMS: 1.589 ppm Count: 48 Average Difference: -0.247 +/- 1.586 ppm DATA CS_STAT_INFO CB RMS: 1.737 ppm Count: 45 Average Difference: -0.758 +/- 1.581 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 43 Average Difference: 0.012 +/- 0.788 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 122.929 0.659 RESID 223 (L): HA 4.037 4.037 4.529 -0.492 RESID 223 (L): C 175.379 175.379 174.065 1.314 RESID 223 (L): CA 53.419 53.419 54.714 -1.294 RESID 223 (L): CB 42.760 42.760 42.566 0.194 RESID 223 (L): H 7.948 7.948 7.255 0.693 RESID 224 (Y): N 120.500 120.500 123.406 -2.906 RESID 224 (Y): HA 4.859 4.859 4.950 -0.091 RESID 224 (Y): C 174.240 174.240 174.360 -0.120 RESID 224 (Y): CA 57.122 57.122 57.157 -0.035 RESID 224 (Y): CB 42.671 42.671 41.545 1.126 RESID 224 (Y): H 8.325 8.325 8.027 0.298 RESID 225 (C): N 115.156 115.156 120.470 -5.314 RESID 225 (C): HA 3.217 3.217 4.078 -0.861 RESID 225 (C): C 174.113 174.113 174.472 -0.359 RESID 225 (C): CA 60.082 60.082 58.279 1.803 RESID 225 (C): CB 29.992 29.992 29.759 0.234 RESID 225 (C): H 7.140 7.140 8.682 -1.542 RESID 226 (F): N 125.237 125.237 124.509 0.728 RESID 226 (F): HA 3.771 3.771 4.427 -0.656 RESID 226 (F): C 178.315 178.315 176.258 2.057 RESID 226 (F): CA 59.592 59.592 60.609 -1.017 RESID 226 (F): CB 38.649 38.649 39.469 -0.820 RESID 226 (F): H 8.041 8.041 9.064 -1.023 RESID 227 (C): N 117.426 117.426 115.388 2.038 RESID 227 (C): HA 4.493 4.493 4.846 -0.353 RESID 227 (C): C 174.749 174.749 173.998 0.751 RESID 227 (C): CA 59.028 59.028 57.204 1.824 RESID 227 (C): CB 29.453 29.453 28.076 1.377 RESID 227 (C): H 7.298 7.298 8.044 -0.746 RESID 228 (Q): N 119.767 119.767 119.119 0.648 RESID 228 (Q): HA 3.901 3.901 3.983 -0.082 RESID 228 (Q): C 173.816 173.816 174.849 -1.033 RESID 228 (Q): CA 55.861 55.861 57.183 -1.322 RESID 228 (Q): CB 27.155 27.155 26.678 0.477 RESID 228 (Q): H 7.641 7.641 7.846 -0.205 RESID 229 (R): N 118.142 118.142 120.012 -1.870 RESID 229 (R): HA 4.874 4.874 4.592 0.282 RESID 229 (R): C 176.249 176.249 174.201 2.048 RESID 229 (R): CA 55.006 55.006 54.114 0.892 RESID 229 (R): CB 36.452 36.452 33.696 2.756 RESID 229 (R): H 7.989 7.989 8.043 -0.054 RESID 230 (V): N 112.689 112.689 118.494 -5.805 RESID 230 (V): HA 4.540 4.540 4.249 0.291 RESID 230 (V): C 176.016 176.016 175.790 0.226 RESID 230 (V): CA 61.340 61.340 62.105 -0.765 RESID 230 (V): CB 32.878 32.878 32.749 0.129 RESID 230 (V): H 7.898 7.898 8.322 -0.424 RESID 231 (S): N 114.642 114.642 119.617 -4.975 RESID 231 (S): HA 4.001 4.001 4.676 -0.675 RESID 231 (S): C 174.254 174.254 173.841 0.413 RESID 231 (S): CA 59.148 59.148 57.272 1.876 RESID 231 (S): CB 63.231 63.231 62.779 0.452 RESID 231 (S): H 8.652 8.652 8.429 0.223 RESID 232 (F): N 119.930 119.930 124.243 -4.313 RESID 232 (F): HA 4.607 4.607 4.302 0.305 RESID 232 (F): C 174.431 174.431 176.542 -2.111 RESID 232 (F): CA 57.609 57.609 58.272 -0.663 RESID 232 (F): CB 39.959 39.959 38.772 1.187 RESID 232 (F): H 7.301 7.301 8.243 -0.942 RESID 233 (G): N 108.767 108.767 113.830 -5.063 RESID 233 (G): C 173.193 173.193 173.455 -0.262 RESID 233 (G): CA 45.619 45.619 45.013 0.606 RESID 233 (G): H 8.615 8.615 8.236 0.379 RESID 234 (E): N 121.866 121.866 121.360 0.506 RESID 234 (E): HA 3.964 3.964 4.468 -0.504 RESID 234 (E): C 176.178 176.178 174.946 1.232 RESID 234 (E): CA 56.180 56.180 55.302 0.878 RESID 234 (E): CB 27.966 27.966 29.605 -1.639 RESID 234 (E): H 8.209 8.209 8.363 -0.154 RESID 235 (M): N 122.508 122.508 123.321 -0.813 RESID 235 (M): HA 5.404 5.404 5.289 0.115 RESID 235 (M): C 174.696 174.696 175.488 -0.792 RESID 235 (M): CA 53.308 53.308 54.685 -1.377 RESID 235 (M): CB 35.941 35.941 33.769 2.172 RESID 235 (M): H 8.216 8.216 8.721 -0.505 RESID 236 (V): HA 4.664 4.664 4.123 0.541 RESID 236 (V): CA 58.706 58.706 60.280 -1.574 RESID 236 (V): CB 35.196 35.196 33.653 1.543 RESID 237 (A): N 101.053 101.053 130.425 -29.372 RESID 237 (A): HA 4.482 4.482 4.742 -0.260 RESID 237 (A): C 176.645 176.645 176.286 0.359 RESID 237 (A): CA 49.899 49.899 50.223 -0.324 RESID 237 (A): CB 17.978 17.978 20.093 -2.115 RESID 237 (A): H 7.980 7.980 8.170 -0.190 RESID 238 (C): N 123.507 123.507 123.840 -0.333 RESID 238 (C): HA 4.704 4.704 5.057 -0.353 RESID 238 (C): C 176.963 176.963 174.616 2.347 RESID 238 (C): CA 59.436 59.436 57.527 1.909 RESID 238 (C): CB 33.071 33.071 27.978 5.093 RESID 238 (C): H 8.236 8.236 8.334 -0.098 RESID 239 (D): N 128.517 128.517 130.425 -1.908 RESID 239 (D): HA 4.683 4.683 4.424 0.259 RESID 239 (D): C 176.136 176.136 175.278 0.858 RESID 239 (D): CA 56.231 56.231 54.862 1.369 RESID 239 (D): CB 41.347 41.347 40.392 0.955 RESID 239 (D): H 8.884 8.884 7.931 0.953 RESID 240 (G): N 119.962 119.962 109.767 10.195 RESID 240 (G): CA 43.383 43.383 42.910 0.473 RESID 240 (G): H 10.294 10.294 7.501 2.793 RESID 241 (P): HA 4.346 4.346 4.306 0.040 RESID 241 (P): C 177.128 177.128 176.680 0.448 RESID 241 (P): CA 64.238 64.238 63.921 0.317 RESID 241 (P): CB 32.150 32.150 32.315 -0.165 RESID 242 (N): N 117.169 117.169 118.254 -1.085 RESID 242 (N): HA 4.895 4.895 4.806 0.089 RESID 242 (N): C 174.339 174.339 173.878 0.461 RESID 242 (N): CA 51.697 51.697 52.815 -1.118 RESID 242 (N): CB 39.282 39.282 38.361 0.921 RESID 242 (N): H 8.817 8.817 8.220 0.597 RESID 243 (C): N 123.449 123.449 123.666 -0.217 RESID 243 (C): HA 3.558 3.558 4.629 -1.071 RESID 243 (C): C 177.191 177.191 174.688 2.503 RESID 243 (C): CA 63.177 63.177 58.540 4.637 RESID 243 (C): CB 30.857 30.857 28.679 2.178 RESID 243 (C): H 7.180 7.180 8.390 -1.210 RESID 244 (K): N 128.071 128.071 124.426 3.645 RESID 244 (K): HA 3.892 3.892 3.951 -0.059 RESID 244 (K): C 177.282 177.282 176.140 1.142 RESID 244 (K): CA 58.476 58.476 56.976 1.500 RESID 244 (K): CB 32.525 32.525 32.277 0.248 RESID 244 (K): H 8.599 8.599 8.254 0.345 RESID 245 (Y): N 118.447 118.447 117.958 0.489 RESID 245 (Y): HA 4.717 4.717 4.485 0.232 RESID 245 (Y): C 177.944 177.944 176.678 1.266 RESID 245 (Y): CA 58.352 58.352 57.317 1.035 RESID 245 (Y): CB 40.137 40.137 36.551 3.586 RESID 245 (Y): H 8.000 8.000 8.219 -0.219 RESID 246 (E): N 118.160 118.160 118.930 -0.770 RESID 246 (E): HA 3.808 3.808 4.107 -0.299 RESID 246 (E): C 175.841 175.841 177.073 -1.232 RESID 246 (E): CA 63.429 63.429 59.119 4.310 RESID 246 (E): CB 30.123 30.123 29.629 0.494 RESID 246 (E): H 8.893 8.893 8.050 0.843 RESID 247 (W): N 122.482 122.482 120.405 2.077 RESID 247 (W): HA 5.290 5.290 4.575 0.715 RESID 247 (W): C 174.811 174.811 175.426 -0.615 RESID 247 (W): CA 55.906 55.906 58.817 -2.911 RESID 247 (W): CB 32.992 32.992 29.401 3.591 RESID 247 (W): H 8.858 8.858 7.639 1.219 RESID 248 (F): N 116.496 116.496 119.460 -2.964 RESID 248 (F): HA 4.657 4.657 4.803 -0.146 RESID 248 (F): C 176.072 176.072 174.255 1.817 RESID 248 (F): CA 56.114 56.114 56.352 -0.238 RESID 248 (F): CB 42.586 42.586 43.930 -1.344 RESID 248 (F): H 9.214 9.214 8.659 0.555 RESID 249 (H): N 121.988 121.988 116.194 5.794 RESID 249 (H): HA 4.801 4.801 5.527 -0.726 RESID 249 (H): C 178.067 178.067 175.708 2.359 RESID 249 (H): CA 57.861 57.861 53.916 3.946 RESID 249 (H): CB 30.169 30.169 32.231 -2.062 RESID 249 (H): H 8.425 8.425 8.215 0.210 RESID 250 (Y): N 125.011 125.011 122.893 2.118 RESID 250 (Y): HA 3.881 3.881 4.053 -0.172 RESID 250 (Y): C 178.897 178.897 177.228 1.669 RESID 250 (Y): CA 61.305 61.305 62.423 -1.118 RESID 250 (Y): CB 36.633 36.633 38.087 -1.454 RESID 250 (Y): H 8.506 8.506 8.773 -0.267 RESID 251 (D): N 114.145 114.145 119.028 -4.883 RESID 251 (D): HA 4.615 4.615 4.382 0.233 RESID 251 (D): C 179.220 179.220 177.953 1.267 RESID 251 (D): CA 57.333 57.333 57.700 -0.367 RESID 251 (D): CB 40.576 40.576 40.842 -0.266 RESID 251 (D): H 9.037 9.037 8.528 0.509 RESID 252 (C): N 118.455 118.455 117.924 0.531 RESID 252 (C): HA 4.220 4.220 4.387 -0.167 RESID 252 (C): C 176.843 176.843 176.896 -0.053 RESID 252 (C): CA 62.814 62.814 61.573 1.241 RESID 252 (C): CB 29.902 29.902 27.118 2.784 RESID 252 (C): H 7.340 7.340 8.080 -0.740 RESID 253 (V): N 106.597 106.597 115.206 -8.609 RESID 253 (V): HA 4.723 4.723 4.164 0.559 RESID 253 (V): C 174.240 174.240 175.663 -1.423 RESID 253 (V): CA 60.181 60.181 63.068 -2.887 RESID 253 (V): CB 31.314 31.314 31.292 0.022 RESID 253 (V): H 7.204 7.204 7.762 -0.558 RESID 254 (N): N 116.291 116.291 114.110 2.181 RESID 254 (N): HA 4.378 4.378 4.331 0.047 RESID 254 (N): C 174.226 174.226 174.330 -0.104 RESID 254 (N): CA 54.582 54.582 54.426 0.156 RESID 254 (N): CB 37.360 37.360 36.729 0.631 RESID 254 (N): H 7.689 7.689 7.794 -0.105 RESID 255 (L): N 118.583 118.583 121.301 -2.718 RESID 255 (L): HA 4.398 4.398 4.323 0.075 RESID 255 (L): C 177.013 177.013 177.637 -0.624 RESID 255 (L): CA 54.242 54.242 55.592 -1.349 RESID 255 (L): CB 44.055 44.055 41.053 3.002 RESID 255 (L): H 7.964 7.964 7.759 0.205 RESID 256 (K): N 119.435 119.435 123.956 -4.521 RESID 256 (K): HA 4.426 4.426 4.179 0.247 RESID 256 (K): C 175.527 175.527 176.484 -0.957 RESID 256 (K): CA 55.595 55.595 57.826 -2.231 RESID 256 (K): CB 34.121 34.121 32.982 1.139 RESID 256 (K): H 8.724 8.724 8.884 -0.160 RESID 257 (E): N 117.177 117.177 118.833 -1.656 RESID 257 (E): HA 4.803 4.803 4.747 0.056 RESID 257 (E): CA 53.258 53.258 53.312 -0.054 RESID 257 (E): CB 30.332 30.332 30.309 0.023 RESID 257 (E): H 7.457 7.457 7.844 -0.387 RESID 258 (P): HA 4.474 4.474 4.893 -0.419 RESID 258 (P): CA 61.331 61.331 62.177 -0.846 RESID 258 (P): CB 30.980 30.980 31.307 -0.327 RESID 259 (P): HA 4.325 4.325 4.537 -0.212 RESID 259 (P): C 176.772 176.772 176.968 -0.196 RESID 259 (P): CA 62.673 62.673 62.733 -0.060 RESID 259 (P): CB 32.154 32.154 32.419 -0.265 RESID 260 (K): N 122.454 122.454 119.842 2.612 RESID 260 (K): HA 4.299 4.299 4.497 -0.198 RESID 260 (K): C 176.730 176.730 177.185 -0.455 RESID 260 (K): CA 56.086 56.086 56.703 -0.617 RESID 260 (K): CB 32.547 32.547 33.252 -0.705 RESID 260 (K): H 8.582 8.582 8.786 -0.204 RESID 261 (G): N 110.981 110.981 109.152 1.829 RESID 261 (G): C 173.420 173.420 173.317 0.103 RESID 261 (G): CA 44.793 44.793 45.020 -0.227 RESID 261 (G): H 8.033 8.033 7.835 0.198 RESID 262 (T): N 116.671 116.671 114.576 2.095 RESID 262 (T): HA 4.167 4.167 4.222 -0.055 RESID 262 (T): C 173.978 173.978 174.369 -0.391 RESID 262 (T): CA 62.105 62.105 62.309 -0.204 RESID 262 (T): CB 70.480 70.480 68.325 2.155 RESID 262 (T): H 7.999 7.999 8.146 -0.147 RESID 263 (W): N 127.611 127.611 128.283 -0.672 RESID 263 (W): HA 4.316 4.316 4.675 -0.359 RESID 263 (W): C 172.019 172.019 173.634 -1.615 RESID 263 (W): CA 59.469 59.469 57.063 2.406 RESID 263 (W): CB 31.310 31.310 31.028 0.282 RESID 263 (W): H 9.193 9.193 8.029 1.164 RESID 264 (Y): N 123.004 123.004 123.736 -0.732 RESID 264 (Y): HA 5.058 5.058 4.444 0.614 RESID 264 (Y): C 173.605 173.605 174.480 -0.875 RESID 264 (Y): CA 54.381 54.381 55.740 -1.359 RESID 264 (Y): CB 41.766 41.766 40.189 1.577 RESID 264 (Y): H 6.701 6.701 7.406 -0.705 RESID 265 (C): N 126.052 126.052 121.282 4.770 RESID 265 (C): HA 3.652 3.652 4.178 -0.526 RESID 265 (C): CA 57.264 57.264 54.929 2.335 RESID 265 (C): CB 29.034 29.034 27.399 1.635 RESID 265 (C): H 9.180 9.180 8.085 1.095 RESID 266 (P): HA 4.031 4.031 3.856 0.175 RESID 266 (P): C 178.125 178.125 177.938 0.187 RESID 266 (P): CA 65.305 65.305 66.517 -1.212 RESID 266 (P): CB 32.255 32.255 31.565 0.690 RESID 267 (E): N 116.083 116.083 116.968 -0.885 RESID 267 (E): HA 4.230 4.230 4.069 0.161 RESID 267 (E): C 178.032 178.032 177.958 0.074 RESID 267 (E): CA 58.372 58.372 58.749 -0.377 RESID 267 (E): CB 31.390 31.390 28.003 3.386 RESID 267 (E): H 8.123 8.123 8.780 -0.657 RESID 268 (C): N 123.034 123.034 118.924 4.110 RESID 268 (C): HA 3.961 3.961 4.344 -0.383 RESID 268 (C): C 175.782 175.782 177.106 -1.324 RESID 268 (C): CA 62.290 62.290 61.050 1.240 RESID 268 (C): CB 30.916 30.916 26.505 4.411 RESID 268 (C): H 8.259 8.259 7.892 0.367 RESID 269 (K): N 118.837 118.837 120.493 -1.656 RESID 269 (K): HA 3.546 3.546 3.983 -0.437 RESID 269 (K): C 175.457 175.457 178.049 -2.592 RESID 269 (K): CA 57.066 57.066 58.544 -1.478 RESID 269 (K): CB 32.513 32.513 32.598 -0.085 RESID 269 (K): H 7.513 7.513 7.578 -0.065 RESID 270 (I): N 122.501 122.501 112.982 9.519 RESID 270 (I): HA 3.998 3.998 4.178 -0.180 RESID 270 (I): CA 61.024 61.024 61.435 -0.411 RESID 270 (I): CB 38.645 38.645 38.263 0.383 RESID 270 (I): H 7.508 7.508 7.699 -0.191 N HA C CA CB H RESID 224 (Y): -2.906 -0.091 -0.120 -0.035 1.126 0.298 RESID 225 (C): -5.314 -0.861 -0.359 1.803 0.234 -1.542 RESID 226 (F): 0.728 -0.656 2.057 -1.017 -0.820 -1.023 RESID 227 (C): 2.038 -0.353 0.751 1.824 1.377 -0.746 RESID 228 (Q): 0.648 -0.082 -1.033 -1.322 0.477 -0.205 RESID 229 (R): -1.870 0.282 2.048 0.892 2.756 -0.054 RESID 230 (V): -5.805 0.291 0.226 -0.765 0.129 -0.424 RESID 231 (S): -4.975 -0.675 0.413 1.876 0.452 0.223 RESID 232 (F): -4.313 0.305 -2.111 -0.663 1.187 -0.942 RESID 233 (G): -5.063 ----- -0.262 0.606 ----- 0.379 RESID 234 (E): 0.506 -0.504 1.232 0.878 -1.639 -0.154 RESID 235 (M): -0.813 0.115 -0.792 -1.377 2.172 -0.505 RESID 236 (V): ----- 0.541 ----- -1.574 1.543 ----- RESID 237 (A): -29.372 -0.260 0.359 -0.324 -2.115 -0.190 RESID 238 (C): -0.333 -0.353 2.347 1.909 5.093 -0.098 RESID 239 (D): -1.908 0.259 0.858 1.369 0.955 0.953 RESID 240 (G): 10.195 ----- ----- 0.473 ----- 2.793 RESID 241 (P): ----- 0.040 0.448 0.317 -0.165 ----- RESID 242 (N): -1.085 0.089 0.461 -1.118 0.921 0.597 RESID 243 (C): -0.217 -1.071 2.503 4.637 2.178 -1.210 RESID 244 (K): 3.645 -0.059 1.142 1.500 0.248 0.345 RESID 245 (Y): 0.489 0.232 1.266 1.035 3.586 -0.219 RESID 246 (E): -0.770 -0.299 -1.232 4.310 0.494 0.843 RESID 247 (W): 2.077 0.715 -0.615 -2.911 3.591 1.219 RESID 248 (F): -2.964 -0.146 1.817 -0.238 -1.344 0.555 RESID 249 (H): 5.794 -0.726 2.359 3.946 -2.062 0.210 RESID 250 (Y): 2.118 -0.172 1.669 -1.118 -1.454 -0.267 RESID 251 (D): -4.883 0.233 1.267 -0.367 -0.266 0.509 RESID 252 (C): 0.531 -0.167 -0.053 1.241 2.784 -0.740 RESID 253 (V): -8.609 0.559 -1.423 -2.887 0.022 -0.558 RESID 254 (N): 2.181 0.047 -0.104 0.156 0.631 -0.105 RESID 255 (L): -2.718 0.075 -0.624 -1.349 3.002 0.205 RESID 256 (K): -4.521 0.247 -0.957 -2.231 1.139 -0.160 RESID 257 (E): -1.656 0.056 ----- -0.054 0.023 -0.387 RESID 258 (P): ----- -0.419 ----- -0.846 -0.327 ----- RESID 259 (P): ----- -0.212 -0.196 -0.060 -0.265 ----- RESID 260 (K): 2.612 -0.198 -0.455 -0.617 -0.705 -0.204 RESID 261 (G): 1.829 ----- 0.103 -0.227 ----- 0.198 RESID 262 (T): 2.095 -0.055 -0.391 -0.204 2.155 -0.147 RESID 263 (W): -0.672 -0.359 -1.615 2.406 0.282 1.164 RESID 264 (Y): -0.732 0.614 -0.875 -1.359 1.577 -0.705 RESID 265 (C): 4.770 -0.526 ----- 2.335 1.635 1.095 RESID 266 (P): ----- 0.175 0.187 -1.212 0.690 ----- RESID 267 (E): -0.885 0.161 0.074 -0.377 3.386 -0.657 RESID 268 (C): 4.110 -0.383 -1.324 1.240 4.411 0.367 RESID 269 (K): -1.656 -0.437 -2.592 -1.478 -0.085 -0.065 RESID 270 (I): 9.519 -0.180 ----- -0.411 0.383 -0.191 DATA CS_STAT_INFO N RMS: 5.845 ppm Count: 43 Average Difference: 0.872 +/- 5.848 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 51 Average Difference: 0.085 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.249 ppm Count: 42 Average Difference: -0.185 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 1.674 ppm Count: 48 Average Difference: -0.152 +/- 1.684 ppm DATA CS_STAT_INFO CB RMS: 1.856 ppm Count: 45 Average Difference: -0.880 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 43 Average Difference: -0.027 +/- 0.765 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 126.331 -2.743 RESID 223 (L): HA 4.037 4.037 4.650 -0.613 RESID 223 (L): C 175.379 175.379 174.773 0.606 RESID 223 (L): CA 53.419 53.419 54.650 -1.231 RESID 223 (L): CB 42.760 42.760 42.299 0.461 RESID 223 (L): H 7.948 7.948 7.991 -0.043 RESID 224 (Y): N 120.500 120.500 124.832 -4.332 RESID 224 (Y): HA 4.859 4.859 4.854 0.005 RESID 224 (Y): C 174.240 174.240 174.082 0.158 RESID 224 (Y): CA 57.122 57.122 57.364 -0.242 RESID 224 (Y): CB 42.671 42.671 41.018 1.653 RESID 224 (Y): H 8.325 8.325 8.325 0.000 RESID 225 (C): N 115.156 115.156 122.246 -7.090 RESID 225 (C): HA 3.217 3.217 4.118 -0.901 RESID 225 (C): C 174.113 174.113 173.297 0.816 RESID 225 (C): CA 60.082 60.082 58.429 1.653 RESID 225 (C): CB 29.992 29.992 30.247 -0.255 RESID 225 (C): H 7.140 7.140 8.837 -1.697 RESID 226 (F): N 125.237 125.237 122.927 2.310 RESID 226 (F): HA 3.771 3.771 4.211 -0.440 RESID 226 (F): C 178.315 178.315 176.283 2.032 RESID 226 (F): CA 59.592 59.592 60.605 -1.013 RESID 226 (F): CB 38.649 38.649 39.324 -0.675 RESID 226 (F): H 8.041 8.041 8.778 -0.737 RESID 227 (C): N 117.426 117.426 116.374 1.052 RESID 227 (C): HA 4.493 4.493 4.444 0.049 RESID 227 (C): C 174.749 174.749 174.739 0.010 RESID 227 (C): CA 59.028 59.028 58.679 0.349 RESID 227 (C): CB 29.453 29.453 27.577 1.876 RESID 227 (C): H 7.298 7.298 8.243 -0.945 RESID 228 (Q): N 119.767 119.767 118.556 1.211 RESID 228 (Q): HA 3.901 3.901 4.007 -0.106 RESID 228 (Q): C 173.816 173.816 174.948 -1.132 RESID 228 (Q): CA 55.861 55.861 57.106 -1.245 RESID 228 (Q): CB 27.155 27.155 26.190 0.965 RESID 228 (Q): H 7.641 7.641 8.048 -0.407 RESID 229 (R): N 118.142 118.142 119.859 -1.717 RESID 229 (R): HA 4.874 4.874 4.648 0.226 RESID 229 (R): C 176.249 176.249 174.433 1.816 RESID 229 (R): CA 55.006 55.006 54.527 0.479 RESID 229 (R): CB 36.452 36.452 33.277 3.175 RESID 229 (R): H 7.989 7.989 8.281 -0.292 RESID 230 (V): N 112.689 112.689 119.852 -7.163 RESID 230 (V): HA 4.540 4.540 4.209 0.331 RESID 230 (V): C 176.016 176.016 176.189 -0.173 RESID 230 (V): CA 61.340 61.340 62.255 -0.915 RESID 230 (V): CB 32.878 32.878 32.602 0.275 RESID 230 (V): H 7.898 7.898 8.312 -0.414 RESID 231 (S): N 114.642 114.642 120.693 -6.051 RESID 231 (S): HA 4.001 4.001 4.711 -0.710 RESID 231 (S): C 174.254 174.254 173.892 0.362 RESID 231 (S): CA 59.148 59.148 57.269 1.879 RESID 231 (S): CB 63.231 63.231 62.727 0.504 RESID 231 (S): H 8.652 8.652 8.689 -0.037 RESID 232 (F): N 119.930 119.930 121.417 -1.487 RESID 232 (F): HA 4.607 4.607 4.516 0.091 RESID 232 (F): C 174.431 174.431 176.776 -2.345 RESID 232 (F): CA 57.609 57.609 56.926 0.683 RESID 232 (F): CB 39.959 39.959 37.776 2.183 RESID 232 (F): H 7.301 7.301 8.012 -0.711 RESID 233 (G): N 108.767 108.767 114.201 -5.434 RESID 233 (G): C 173.193 173.193 173.466 -0.273 RESID 233 (G): CA 45.619 45.619 45.160 0.459 RESID 233 (G): H 8.615 8.615 8.943 -0.328 RESID 234 (E): N 121.866 121.866 120.635 1.231 RESID 234 (E): HA 3.964 3.964 4.683 -0.719 RESID 234 (E): C 176.178 176.178 174.818 1.360 RESID 234 (E): CA 56.180 56.180 55.605 0.575 RESID 234 (E): CB 27.966 27.966 32.179 -4.213 RESID 234 (E): H 8.209 8.209 7.444 0.765 RESID 235 (M): N 122.508 122.508 119.100 3.408 RESID 235 (M): HA 5.404 5.404 5.085 0.319 RESID 235 (M): C 174.696 174.696 174.340 0.356 RESID 235 (M): CA 53.308 53.308 54.570 -1.262 RESID 235 (M): CB 35.941 35.941 35.997 -0.056 RESID 235 (M): H 8.216 8.216 8.579 -0.363 RESID 236 (V): HA 4.664 4.664 4.163 0.501 RESID 236 (V): CA 58.706 58.706 59.766 -1.060 RESID 236 (V): CB 35.196 35.196 33.654 1.542 RESID 237 (A): N 101.053 101.053 130.045 -28.992 RESID 237 (A): HA 4.482 4.482 4.218 0.264 RESID 237 (A): C 176.645 176.645 176.154 0.491 RESID 237 (A): CA 49.899 49.899 50.859 -0.960 RESID 237 (A): CB 17.978 17.978 19.584 -1.606 RESID 237 (A): H 7.980 7.980 8.178 -0.198 RESID 238 (C): N 123.507 123.507 120.597 2.910 RESID 238 (C): HA 4.704 4.704 4.990 -0.286 RESID 238 (C): C 176.963 176.963 174.210 2.753 RESID 238 (C): CA 59.436 59.436 58.414 1.022 RESID 238 (C): CB 33.071 33.071 28.315 4.756 RESID 238 (C): H 8.236 8.236 7.869 0.367 RESID 239 (D): N 128.517 128.517 128.795 -0.278 RESID 239 (D): HA 4.683 4.683 4.619 0.064 RESID 239 (D): C 176.136 176.136 175.521 0.615 RESID 239 (D): CA 56.231 56.231 53.648 2.583 RESID 239 (D): CB 41.347 41.347 40.627 0.721 RESID 239 (D): H 8.884 8.884 8.611 0.273 RESID 240 (G): N 119.962 119.962 112.282 7.680 RESID 240 (G): CA 43.383 43.383 43.510 -0.127 RESID 240 (G): H 10.294 10.294 7.542 2.752 RESID 241 (P): HA 4.346 4.346 4.281 0.065 RESID 241 (P): C 177.128 177.128 176.544 0.584 RESID 241 (P): CA 64.238 64.238 63.541 0.697 RESID 241 (P): CB 32.150 32.150 32.392 -0.242 RESID 242 (N): N 117.169 117.169 118.050 -0.881 RESID 242 (N): HA 4.895 4.895 4.756 0.139 RESID 242 (N): C 174.339 174.339 173.764 0.575 RESID 242 (N): CA 51.697 51.697 52.458 -0.761 RESID 242 (N): CB 39.282 39.282 38.180 1.102 RESID 242 (N): H 8.817 8.817 8.298 0.519 RESID 243 (C): N 123.449 123.449 125.354 -1.905 RESID 243 (C): HA 3.558 3.558 4.760 -1.202 RESID 243 (C): C 177.191 177.191 175.047 2.144 RESID 243 (C): CA 63.177 63.177 58.373 4.804 RESID 243 (C): CB 30.857 30.857 27.380 3.477 RESID 243 (C): H 7.180 7.180 8.779 -1.599 RESID 244 (K): N 128.071 128.071 126.649 1.422 RESID 244 (K): HA 3.892 3.892 4.065 -0.173 RESID 244 (K): C 177.282 177.282 176.151 1.131 RESID 244 (K): CA 58.476 58.476 57.460 1.016 RESID 244 (K): CB 32.525 32.525 32.486 0.039 RESID 244 (K): H 8.599 8.599 8.343 0.256 RESID 245 (Y): N 118.447 118.447 119.103 -0.656 RESID 245 (Y): HA 4.717 4.717 4.252 0.465 RESID 245 (Y): C 177.944 177.944 176.267 1.677 RESID 245 (Y): CA 58.352 58.352 57.480 0.872 RESID 245 (Y): CB 40.137 40.137 37.351 2.786 RESID 245 (Y): H 8.000 8.000 7.781 0.219 RESID 246 (E): N 118.160 118.160 117.989 0.171 RESID 246 (E): HA 3.808 3.808 4.015 -0.207 RESID 246 (E): C 175.841 175.841 176.477 -0.636 RESID 246 (E): CA 63.429 63.429 58.076 5.353 RESID 246 (E): CB 30.123 30.123 29.235 0.888 RESID 246 (E): H 8.893 8.893 7.806 1.087 RESID 247 (W): N 122.482 122.482 119.926 2.556 RESID 247 (W): HA 5.290 5.290 4.820 0.470 RESID 247 (W): C 174.811 174.811 175.129 -0.318 RESID 247 (W): CA 55.906 55.906 57.598 -1.692 RESID 247 (W): CB 32.992 32.992 30.771 2.221 RESID 247 (W): H 8.858 8.858 7.589 1.269 RESID 248 (F): N 116.496 116.496 117.707 -1.211 RESID 248 (F): HA 4.657 4.657 4.846 -0.189 RESID 248 (F): C 176.072 176.072 174.444 1.628 RESID 248 (F): CA 56.114 56.114 56.045 0.069 RESID 248 (F): CB 42.586 42.586 43.921 -1.335 RESID 248 (F): H 9.214 9.214 8.757 0.457 RESID 249 (H): N 121.988 121.988 116.732 5.256 RESID 249 (H): HA 4.801 4.801 4.966 -0.165 RESID 249 (H): C 178.067 178.067 175.142 2.925 RESID 249 (H): CA 57.861 57.861 54.572 3.289 RESID 249 (H): CB 30.169 30.169 32.387 -2.218 RESID 249 (H): H 8.425 8.425 8.227 0.198 RESID 250 (Y): N 125.011 125.011 123.229 1.782 RESID 250 (Y): HA 3.881 3.881 3.970 -0.089 RESID 250 (Y): C 178.897 178.897 177.049 1.848 RESID 250 (Y): CA 61.305 61.305 62.605 -1.300 RESID 250 (Y): CB 36.633 36.633 38.177 -1.544 RESID 250 (Y): H 8.506 8.506 8.972 -0.466 RESID 251 (D): N 114.145 114.145 119.490 -5.345 RESID 251 (D): HA 4.615 4.615 4.383 0.232 RESID 251 (D): C 179.220 179.220 178.181 1.039 RESID 251 (D): CA 57.333 57.333 57.530 -0.197 RESID 251 (D): CB 40.576 40.576 40.577 -0.001 RESID 251 (D): H 9.037 9.037 8.468 0.569 RESID 252 (C): N 118.455 118.455 118.458 -0.003 RESID 252 (C): HA 4.220 4.220 4.385 -0.165 RESID 252 (C): C 176.843 176.843 176.797 0.046 RESID 252 (C): CA 62.814 62.814 61.665 1.149 RESID 252 (C): CB 29.902 29.902 27.152 2.750 RESID 252 (C): H 7.340 7.340 8.191 -0.851 RESID 253 (V): N 106.597 106.597 115.586 -8.989 RESID 253 (V): HA 4.723 4.723 4.157 0.566 RESID 253 (V): C 174.240 174.240 175.513 -1.273 RESID 253 (V): CA 60.181 60.181 62.300 -2.119 RESID 253 (V): CB 31.314 31.314 32.104 -0.790 RESID 253 (V): H 7.204 7.204 7.537 -0.333 RESID 254 (N): N 116.291 116.291 118.185 -1.894 RESID 254 (N): HA 4.378 4.378 4.432 -0.054 RESID 254 (N): C 174.226 174.226 173.917 0.309 RESID 254 (N): CA 54.582 54.582 54.043 0.539 RESID 254 (N): CB 37.360 37.360 37.381 -0.021 RESID 254 (N): H 7.689 7.689 7.730 -0.041 RESID 255 (L): N 118.583 118.583 120.412 -1.829 RESID 255 (L): HA 4.398 4.398 4.684 -0.285 RESID 255 (L): C 177.013 177.013 176.833 0.180 RESID 255 (L): CA 54.242 54.242 54.103 0.139 RESID 255 (L): CB 44.055 44.055 44.542 -0.487 RESID 255 (L): H 7.964 7.964 8.233 -0.269 RESID 256 (K): N 119.435 119.435 123.047 -3.612 RESID 256 (K): HA 4.426 4.426 4.202 0.224 RESID 256 (K): C 175.527 175.527 176.695 -1.168 RESID 256 (K): CA 55.595 55.595 57.637 -2.042 RESID 256 (K): CB 34.121 34.121 33.255 0.866 RESID 256 (K): H 8.724 8.724 8.602 0.122 RESID 257 (E): N 117.177 117.177 119.662 -2.485 RESID 257 (E): HA 4.803 4.803 4.547 0.256 RESID 257 (E): CA 53.258 53.258 53.439 -0.181 RESID 257 (E): CB 30.332 30.332 29.535 0.797 RESID 257 (E): H 7.457 7.457 7.840 -0.383 RESID 258 (P): HA 4.474 4.474 4.800 -0.326 RESID 258 (P): CA 61.331 61.331 61.672 -0.341 RESID 258 (P): CB 30.980 30.980 31.462 -0.482 RESID 259 (P): HA 4.325 4.325 4.345 -0.020 RESID 259 (P): C 176.772 176.772 176.276 0.496 RESID 259 (P): CA 62.673 62.673 63.121 -0.448 RESID 259 (P): CB 32.154 32.154 32.015 0.139 RESID 260 (K): N 122.454 122.454 125.030 -2.576 RESID 260 (K): HA 4.299 4.299 4.170 0.129 RESID 260 (K): C 176.730 176.730 176.648 0.082 RESID 260 (K): CA 56.086 56.086 56.879 -0.793 RESID 260 (K): CB 32.547 32.547 32.253 0.294 RESID 260 (K): H 8.582 8.582 8.506 0.076 RESID 261 (G): N 110.981 110.981 113.669 -2.688 RESID 261 (G): C 173.420 173.420 172.948 0.472 RESID 261 (G): CA 44.793 44.793 44.439 0.354 RESID 261 (G): H 8.033 8.033 8.301 -0.268 RESID 262 (T): N 116.671 116.671 113.507 3.164 RESID 262 (T): HA 4.167 4.167 4.129 0.038 RESID 262 (T): C 173.978 173.978 173.953 0.025 RESID 262 (T): CA 62.105 62.105 61.441 0.664 RESID 262 (T): CB 70.480 70.480 68.644 1.836 RESID 262 (T): H 7.999 7.999 8.095 -0.096 RESID 263 (W): N 127.611 127.611 129.562 -1.951 RESID 263 (W): HA 4.316 4.316 4.436 -0.120 RESID 263 (W): C 172.019 172.019 174.247 -2.228 RESID 263 (W): CA 59.469 59.469 57.415 2.054 RESID 263 (W): CB 31.310 31.310 30.286 1.024 RESID 263 (W): H 9.193 9.193 8.121 1.072 RESID 264 (Y): N 123.004 123.004 127.529 -4.525 RESID 264 (Y): HA 5.058 5.058 4.384 0.674 RESID 264 (Y): C 173.605 173.605 174.862 -1.257 RESID 264 (Y): CA 54.381 54.381 54.876 -0.495 RESID 264 (Y): CB 41.766 41.766 37.941 3.825 RESID 264 (Y): H 6.701 6.701 7.603 -0.902 RESID 265 (C): N 126.052 126.052 121.848 4.204 RESID 265 (C): HA 3.652 3.652 3.772 -0.120 RESID 265 (C): CA 57.264 57.264 55.386 1.877 RESID 265 (C): CB 29.034 29.034 27.325 1.709 RESID 265 (C): H 9.180 9.180 7.863 1.317 RESID 266 (P): HA 4.031 4.031 3.885 0.146 RESID 266 (P): C 178.125 178.125 178.545 -0.420 RESID 266 (P): CA 65.305 65.305 66.022 -0.717 RESID 266 (P): CB 32.255 32.255 31.642 0.613 RESID 267 (E): N 116.083 116.083 118.577 -2.494 RESID 267 (E): HA 4.230 4.230 3.913 0.317 RESID 267 (E): C 178.032 178.032 178.514 -0.482 RESID 267 (E): CA 58.372 58.372 59.695 -1.323 RESID 267 (E): CB 31.390 31.390 29.070 2.321 RESID 267 (E): H 8.123 8.123 8.290 -0.167 RESID 268 (C): N 123.034 123.034 116.021 7.013 RESID 268 (C): HA 3.961 3.961 4.322 -0.361 RESID 268 (C): C 175.782 175.782 176.504 -0.722 RESID 268 (C): CA 62.290 62.290 59.905 2.385 RESID 268 (C): CB 30.916 30.916 26.331 4.585 RESID 268 (C): H 8.259 8.259 7.808 0.451 RESID 269 (K): N 118.837 118.837 120.700 -1.863 RESID 269 (K): HA 3.546 3.546 4.009 -0.463 RESID 269 (K): C 175.457 175.457 177.810 -2.353 RESID 269 (K): CA 57.066 57.066 58.976 -1.910 RESID 269 (K): CB 32.513 32.513 32.812 -0.299 RESID 269 (K): H 7.513 7.513 7.774 -0.261 RESID 270 (I): N 122.501 122.501 118.105 4.396 RESID 270 (I): HA 3.998 3.998 3.920 0.078 RESID 270 (I): CA 61.024 61.024 63.220 -2.196 RESID 270 (I): CB 38.645 38.645 38.029 0.616 RESID 270 (I): H 7.508 7.508 7.548 -0.040 N HA C CA CB H RESID 224 (Y): -4.332 0.005 0.158 -0.242 1.653 0.000 RESID 225 (C): -7.090 -0.901 0.816 1.653 -0.255 -1.697 RESID 226 (F): 2.310 -0.440 2.032 -1.013 -0.675 -0.737 RESID 227 (C): 1.052 0.049 0.010 0.349 1.876 -0.945 RESID 228 (Q): 1.211 -0.106 -1.132 -1.245 0.965 -0.407 RESID 229 (R): -1.717 0.226 1.816 0.479 3.175 -0.292 RESID 230 (V): -7.163 0.331 -0.173 -0.915 0.275 -0.414 RESID 231 (S): -6.051 -0.710 0.362 1.879 0.504 -0.037 RESID 232 (F): -1.487 0.091 -2.345 0.683 2.183 -0.711 RESID 233 (G): -5.434 ----- -0.273 0.459 ----- -0.328 RESID 234 (E): 1.231 -0.719 1.360 0.575 -4.213 0.765 RESID 235 (M): 3.408 0.319 0.356 -1.262 -0.056 -0.363 RESID 236 (V): ----- 0.501 ----- -1.060 1.542 ----- RESID 237 (A): -28.992 0.264 0.491 -0.960 -1.606 -0.198 RESID 238 (C): 2.910 -0.286 2.753 1.022 4.756 0.367 RESID 239 (D): -0.278 0.064 0.615 2.583 0.721 0.273 RESID 240 (G): 7.680 ----- ----- -0.127 ----- 2.752 RESID 241 (P): ----- 0.065 0.584 0.697 -0.242 ----- RESID 242 (N): -0.881 0.139 0.575 -0.761 1.102 0.519 RESID 243 (C): -1.905 -1.202 2.144 4.804 3.477 -1.599 RESID 244 (K): 1.422 -0.173 1.131 1.016 0.039 0.256 RESID 245 (Y): -0.656 0.465 1.677 0.872 2.786 0.219 RESID 246 (E): 0.171 -0.207 -0.636 5.353 0.888 1.087 RESID 247 (W): 2.556 0.470 -0.318 -1.692 2.221 1.269 RESID 248 (F): -1.211 -0.189 1.628 0.069 -1.335 0.457 RESID 249 (H): 5.256 -0.165 2.925 3.289 -2.218 0.198 RESID 250 (Y): 1.782 -0.089 1.848 -1.300 -1.544 -0.466 RESID 251 (D): -5.345 0.232 1.039 -0.197 -0.001 0.569 RESID 252 (C): -0.003 -0.165 0.046 1.149 2.750 -0.851 RESID 253 (V): -8.989 0.566 -1.273 -2.119 -0.790 -0.333 RESID 254 (N): -1.894 -0.054 0.309 0.539 -0.021 -0.041 RESID 255 (L): -1.829 -0.285 0.180 0.139 -0.487 -0.269 RESID 256 (K): -3.612 0.224 -1.168 -2.042 0.866 0.122 RESID 257 (E): -2.485 0.256 ----- -0.181 0.797 -0.383 RESID 258 (P): ----- -0.326 ----- -0.341 -0.482 ----- RESID 259 (P): ----- -0.020 0.496 -0.448 0.139 ----- RESID 260 (K): -2.576 0.129 0.082 -0.793 0.294 0.076 RESID 261 (G): -2.688 ----- 0.472 0.354 ----- -0.268 RESID 262 (T): 3.164 0.038 0.025 0.664 1.836 -0.096 RESID 263 (W): -1.951 -0.120 -2.228 2.054 1.024 1.072 RESID 264 (Y): -4.525 0.674 -1.257 -0.495 3.825 -0.902 RESID 265 (C): 4.204 -0.120 ----- 1.877 1.709 1.317 RESID 266 (P): ----- 0.146 -0.420 -0.717 0.613 ----- RESID 267 (E): -2.494 0.317 -0.482 -1.323 2.321 -0.167 RESID 268 (C): 7.013 -0.361 -0.722 2.385 4.585 0.451 RESID 269 (K): -1.863 -0.463 -2.353 -1.910 -0.299 -0.261 RESID 270 (I): 4.396 0.078 ----- -2.196 0.616 -0.040 DATA CS_STAT_INFO N RMS: 5.814 ppm Count: 43 Average Difference: 1.405 +/- 5.708 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 51 Average Difference: 0.029 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.271 ppm Count: 42 Average Difference: -0.280 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 1.647 ppm Count: 48 Average Difference: -0.216 +/- 1.650 ppm DATA CS_STAT_INFO CB RMS: 1.911 ppm Count: 45 Average Difference: -0.795 +/- 1.757 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 43 Average Difference: 0.002 +/- 0.780 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 127.828 -4.240 RESID 223 (L): HA 4.037 4.037 4.620 -0.583 RESID 223 (L): C 175.379 175.379 174.672 0.707 RESID 223 (L): CA 53.419 53.419 54.361 -0.942 RESID 223 (L): CB 42.760 42.760 41.334 1.426 RESID 223 (L): H 7.948 7.948 7.991 -0.043 RESID 224 (Y): N 120.500 120.500 123.178 -2.678 RESID 224 (Y): HA 4.859 4.859 4.671 0.188 RESID 224 (Y): C 174.240 174.240 174.188 0.052 RESID 224 (Y): CA 57.122 57.122 57.599 -0.477 RESID 224 (Y): CB 42.671 42.671 40.983 1.688 RESID 224 (Y): H 8.325 8.325 8.191 0.134 RESID 225 (C): N 115.156 115.156 121.978 -6.822 RESID 225 (C): HA 3.217 3.217 4.747 -1.530 RESID 225 (C): C 174.113 174.113 174.404 -0.291 RESID 225 (C): CA 60.082 60.082 58.842 1.240 RESID 225 (C): CB 29.992 29.992 30.401 -0.409 RESID 225 (C): H 7.140 7.140 8.985 -1.845 RESID 226 (F): N 125.237 125.237 124.821 0.416 RESID 226 (F): HA 3.771 3.771 4.335 -0.564 RESID 226 (F): C 178.315 178.315 176.127 2.188 RESID 226 (F): CA 59.592 59.592 60.719 -1.127 RESID 226 (F): CB 38.649 38.649 39.359 -0.710 RESID 226 (F): H 8.041 8.041 9.143 -1.102 RESID 227 (C): N 117.426 117.426 115.558 1.868 RESID 227 (C): HA 4.493 4.493 4.634 -0.141 RESID 227 (C): C 174.749 174.749 174.541 0.208 RESID 227 (C): CA 59.028 59.028 58.503 0.525 RESID 227 (C): CB 29.453 29.453 28.102 1.351 RESID 227 (C): H 7.298 7.298 8.120 -0.822 RESID 228 (Q): N 119.767 119.767 118.652 1.115 RESID 228 (Q): HA 3.901 3.901 4.004 -0.103 RESID 228 (Q): C 173.816 173.816 174.535 -0.719 RESID 228 (Q): CA 55.861 55.861 57.131 -1.270 RESID 228 (Q): CB 27.155 27.155 26.380 0.775 RESID 228 (Q): H 7.641 7.641 7.979 -0.338 RESID 229 (R): N 118.142 118.142 121.321 -3.179 RESID 229 (R): HA 4.874 4.874 4.622 0.252 RESID 229 (R): C 176.249 176.249 174.492 1.757 RESID 229 (R): CA 55.006 55.006 54.587 0.419 RESID 229 (R): CB 36.452 36.452 32.810 3.642 RESID 229 (R): H 7.989 7.989 8.041 -0.052 RESID 230 (V): N 112.689 112.689 120.475 -7.786 RESID 230 (V): HA 4.540 4.540 4.225 0.315 RESID 230 (V): C 176.016 176.016 175.851 0.165 RESID 230 (V): CA 61.340 61.340 61.344 -0.004 RESID 230 (V): CB 32.878 32.878 32.693 0.185 RESID 230 (V): H 7.898 7.898 8.191 -0.293 RESID 231 (S): N 114.642 114.642 115.920 -1.278 RESID 231 (S): HA 4.001 4.001 4.465 -0.464 RESID 231 (S): C 174.254 174.254 174.598 -0.344 RESID 231 (S): CA 59.148 59.148 57.641 1.507 RESID 231 (S): CB 63.231 63.231 63.296 -0.065 RESID 231 (S): H 8.652 8.652 8.207 0.445 RESID 232 (F): N 119.930 119.930 129.331 -9.401 RESID 232 (F): HA 4.607 4.607 4.528 0.079 RESID 232 (F): C 174.431 174.431 176.003 -1.572 RESID 232 (F): CA 57.609 57.609 58.228 -0.619 RESID 232 (F): CB 39.959 39.959 39.478 0.481 RESID 232 (F): H 7.301 7.301 9.086 -1.785 RESID 233 (G): N 108.767 108.767 107.477 1.290 RESID 233 (G): C 173.193 173.193 174.064 -0.871 RESID 233 (G): CA 45.619 45.619 44.770 0.849 RESID 233 (G): H 8.615 8.615 7.755 0.860 RESID 234 (E): N 121.866 121.866 121.001 0.865 RESID 234 (E): HA 3.964 3.964 4.490 -0.526 RESID 234 (E): C 176.178 176.178 175.662 0.516 RESID 234 (E): CA 56.180 56.180 55.325 0.855 RESID 234 (E): CB 27.966 27.966 28.031 -0.065 RESID 234 (E): H 8.209 8.209 8.923 -0.714 RESID 235 (M): N 122.508 122.508 122.538 -0.030 RESID 235 (M): HA 5.404 5.404 5.253 0.151 RESID 235 (M): C 174.696 174.696 175.768 -1.072 RESID 235 (M): CA 53.308 53.308 55.183 -1.875 RESID 235 (M): CB 35.941 35.941 33.530 2.411 RESID 235 (M): H 8.216 8.216 8.152 0.064 RESID 236 (V): HA 4.664 4.664 4.003 0.661 RESID 236 (V): CA 58.706 58.706 60.053 -1.347 RESID 236 (V): CB 35.196 35.196 32.827 2.369 RESID 237 (A): N 101.053 101.053 131.263 -30.210 RESID 237 (A): HA 4.482 4.482 4.368 0.114 RESID 237 (A): C 176.645 176.645 176.535 0.110 RESID 237 (A): CA 49.899 49.899 50.317 -0.418 RESID 237 (A): CB 17.978 17.978 18.711 -0.733 RESID 237 (A): H 7.980 7.980 8.269 -0.289 RESID 238 (C): N 123.507 123.507 124.440 -0.933 RESID 238 (C): HA 4.704 4.704 4.926 -0.222 RESID 238 (C): C 176.963 176.963 175.119 1.844 RESID 238 (C): CA 59.436 59.436 58.917 0.519 RESID 238 (C): CB 33.071 33.071 27.991 5.080 RESID 238 (C): H 8.236 8.236 8.583 -0.347 RESID 239 (D): N 128.517 128.517 127.239 1.278 RESID 239 (D): HA 4.683 4.683 4.949 -0.266 RESID 239 (D): C 176.136 176.136 175.275 0.861 RESID 239 (D): CA 56.231 56.231 53.523 2.708 RESID 239 (D): CB 41.347 41.347 43.023 -1.676 RESID 239 (D): H 8.884 8.884 8.481 0.403 RESID 240 (G): N 119.962 119.962 112.062 7.900 RESID 240 (G): CA 43.383 43.383 43.218 0.165 RESID 240 (G): H 10.294 10.294 8.168 2.126 RESID 241 (P): HA 4.346 4.346 4.281 0.065 RESID 241 (P): C 177.128 177.128 177.029 0.099 RESID 241 (P): CA 64.238 64.238 63.820 0.418 RESID 241 (P): CB 32.150 32.150 32.297 -0.147 RESID 242 (N): N 117.169 117.169 118.693 -1.524 RESID 242 (N): HA 4.895 4.895 4.753 0.142 RESID 242 (N): C 174.339 174.339 173.721 0.618 RESID 242 (N): CA 51.697 51.697 52.691 -0.994 RESID 242 (N): CB 39.282 39.282 37.068 2.214 RESID 242 (N): H 8.817 8.817 8.479 0.338 RESID 243 (C): N 123.449 123.449 121.260 2.189 RESID 243 (C): HA 3.558 3.558 4.855 -1.297 RESID 243 (C): C 177.191 177.191 174.652 2.539 RESID 243 (C): CA 63.177 63.177 58.759 4.418 RESID 243 (C): CB 30.857 30.857 27.978 2.879 RESID 243 (C): H 7.180 7.180 8.235 -1.055 RESID 244 (K): N 128.071 128.071 127.157 0.914 RESID 244 (K): HA 3.892 3.892 4.094 -0.202 RESID 244 (K): C 177.282 177.282 176.378 0.904 RESID 244 (K): CA 58.476 58.476 57.879 0.597 RESID 244 (K): CB 32.525 32.525 32.951 -0.426 RESID 244 (K): H 8.599 8.599 8.839 -0.240 RESID 245 (Y): N 118.447 118.447 117.120 1.327 RESID 245 (Y): HA 4.717 4.717 4.444 0.273 RESID 245 (Y): C 177.944 177.944 176.097 1.847 RESID 245 (Y): CA 58.352 58.352 57.174 1.178 RESID 245 (Y): CB 40.137 40.137 36.935 3.202 RESID 245 (Y): H 8.000 8.000 8.489 -0.489 RESID 246 (E): N 118.160 118.160 119.295 -1.135 RESID 246 (E): HA 3.808 3.808 3.934 -0.126 RESID 246 (E): C 175.841 175.841 176.897 -1.056 RESID 246 (E): CA 63.429 63.429 59.792 3.637 RESID 246 (E): CB 30.123 30.123 29.522 0.601 RESID 246 (E): H 8.893 8.893 7.287 1.606 RESID 247 (W): N 122.482 122.482 119.116 3.366 RESID 247 (W): HA 5.290 5.290 4.490 0.800 RESID 247 (W): C 174.811 174.811 175.527 -0.716 RESID 247 (W): CA 55.906 55.906 58.409 -2.503 RESID 247 (W): CB 32.992 32.992 28.989 4.003 RESID 247 (W): H 8.858 8.858 7.828 1.030 RESID 248 (F): N 116.496 116.496 119.528 -3.032 RESID 248 (F): HA 4.657 4.657 4.822 -0.165 RESID 248 (F): C 176.072 176.072 174.635 1.437 RESID 248 (F): CA 56.114 56.114 55.882 0.232 RESID 248 (F): CB 42.586 42.586 43.784 -1.198 RESID 248 (F): H 9.214 9.214 8.499 0.714 RESID 249 (H): N 121.988 121.988 116.249 5.739 RESID 249 (H): HA 4.801 4.801 5.677 -0.876 RESID 249 (H): C 178.067 178.067 175.560 2.507 RESID 249 (H): CA 57.861 57.861 53.789 4.072 RESID 249 (H): CB 30.169 30.169 31.979 -1.810 RESID 249 (H): H 8.425 8.425 8.040 0.385 RESID 250 (Y): N 125.011 125.011 122.900 2.111 RESID 250 (Y): HA 3.881 3.881 3.933 -0.052 RESID 250 (Y): C 178.897 178.897 177.339 1.558 RESID 250 (Y): CA 61.305 61.305 62.769 -1.464 RESID 250 (Y): CB 36.633 36.633 38.439 -1.806 RESID 250 (Y): H 8.506 8.506 8.352 0.154 RESID 251 (D): N 114.145 114.145 119.315 -5.170 RESID 251 (D): HA 4.615 4.615 4.371 0.244 RESID 251 (D): C 179.220 179.220 179.053 0.167 RESID 251 (D): CA 57.333 57.333 57.456 -0.123 RESID 251 (D): CB 40.576 40.576 40.737 -0.161 RESID 251 (D): H 9.037 9.037 8.698 0.339 RESID 252 (C): N 118.455 118.455 117.825 0.630 RESID 252 (C): HA 4.220 4.220 4.403 -0.183 RESID 252 (C): C 176.843 176.843 176.023 0.820 RESID 252 (C): CA 62.814 62.814 61.195 1.619 RESID 252 (C): CB 29.902 29.902 27.074 2.828 RESID 252 (C): H 7.340 7.340 8.045 -0.705 RESID 253 (V): N 106.597 106.597 115.614 -9.017 RESID 253 (V): HA 4.723 4.723 4.398 0.325 RESID 253 (V): C 174.240 174.240 175.385 -1.145 RESID 253 (V): CA 60.181 60.181 60.445 -0.264 RESID 253 (V): CB 31.314 31.314 31.495 -0.181 RESID 253 (V): H 7.204 7.204 7.320 -0.116 RESID 254 (N): N 116.291 116.291 115.775 0.516 RESID 254 (N): HA 4.378 4.378 4.308 0.070 RESID 254 (N): C 174.226 174.226 174.796 -0.570 RESID 254 (N): CA 54.582 54.582 54.409 0.173 RESID 254 (N): CB 37.360 37.360 38.370 -1.010 RESID 254 (N): H 7.689 7.689 7.649 0.040 RESID 255 (L): N 118.583 118.583 119.955 -1.372 RESID 255 (L): HA 4.398 4.398 4.440 -0.042 RESID 255 (L): C 177.013 177.013 175.780 1.233 RESID 255 (L): CA 54.242 54.242 54.800 -0.558 RESID 255 (L): CB 44.055 44.055 42.587 1.468 RESID 255 (L): H 7.964 7.964 7.755 0.209 RESID 256 (K): N 119.435 119.435 120.117 -0.682 RESID 256 (K): HA 4.426 4.426 4.325 0.101 RESID 256 (K): C 175.527 175.527 175.381 0.146 RESID 256 (K): CA 55.595 55.595 56.486 -0.891 RESID 256 (K): CB 34.121 34.121 33.454 0.667 RESID 256 (K): H 8.724 8.724 8.488 0.236 RESID 257 (E): N 117.177 117.177 121.553 -4.376 RESID 257 (E): HA 4.803 4.803 4.611 0.192 RESID 257 (E): CA 53.258 53.258 53.742 -0.484 RESID 257 (E): CB 30.332 30.332 30.104 0.228 RESID 257 (E): H 7.457 7.457 8.157 -0.700 RESID 258 (P): HA 4.474 4.474 4.708 -0.234 RESID 258 (P): CA 61.331 61.331 61.792 -0.461 RESID 258 (P): CB 30.980 30.980 31.295 -0.315 RESID 259 (P): HA 4.325 4.325 4.382 -0.057 RESID 259 (P): C 176.772 176.772 176.930 -0.158 RESID 259 (P): CA 62.673 62.673 63.278 -0.605 RESID 259 (P): CB 32.154 32.154 32.432 -0.278 RESID 260 (K): N 122.454 122.454 121.060 1.394 RESID 260 (K): HA 4.299 4.299 4.250 0.049 RESID 260 (K): C 176.730 176.730 176.843 -0.113 RESID 260 (K): CA 56.086 56.086 56.827 -0.741 RESID 260 (K): CB 32.547 32.547 32.671 -0.124 RESID 260 (K): H 8.582 8.582 8.469 0.113 RESID 261 (G): N 110.981 110.981 109.663 1.318 RESID 261 (G): C 173.420 173.420 173.004 0.416 RESID 261 (G): CA 44.793 44.793 44.460 0.333 RESID 261 (G): H 8.033 8.033 7.668 0.365 RESID 262 (T): N 116.671 116.671 112.768 3.903 RESID 262 (T): HA 4.167 4.167 4.022 0.145 RESID 262 (T): C 173.978 173.978 174.418 -0.440 RESID 262 (T): CA 62.105 62.105 62.130 -0.025 RESID 262 (T): CB 70.480 70.480 68.579 1.901 RESID 262 (T): H 7.999 7.999 8.044 -0.045 RESID 263 (W): N 127.611 127.611 129.800 -2.189 RESID 263 (W): HA 4.316 4.316 4.329 -0.013 RESID 263 (W): C 172.019 172.019 174.114 -2.095 RESID 263 (W): CA 59.469 59.469 56.505 2.964 RESID 263 (W): CB 31.310 31.310 30.441 0.869 RESID 263 (W): H 9.193 9.193 8.529 0.664 RESID 264 (Y): N 123.004 123.004 126.681 -3.677 RESID 264 (Y): HA 5.058 5.058 4.460 0.598 RESID 264 (Y): C 173.605 173.605 174.942 -1.337 RESID 264 (Y): CA 54.381 54.381 55.661 -1.280 RESID 264 (Y): CB 41.766 41.766 37.992 3.774 RESID 264 (Y): H 6.701 6.701 7.657 -0.956 RESID 265 (C): N 126.052 126.052 122.913 3.139 RESID 265 (C): HA 3.652 3.652 3.881 -0.229 RESID 265 (C): CA 57.264 57.264 55.353 1.911 RESID 265 (C): CB 29.034 29.034 26.858 2.176 RESID 265 (C): H 9.180 9.180 7.884 1.296 RESID 266 (P): HA 4.031 4.031 3.922 0.109 RESID 266 (P): C 178.125 178.125 178.073 0.052 RESID 266 (P): CA 65.305 65.305 66.208 -0.903 RESID 266 (P): CB 32.255 32.255 31.608 0.647 RESID 267 (E): N 116.083 116.083 116.161 -0.078 RESID 267 (E): HA 4.230 4.230 4.099 0.131 RESID 267 (E): C 178.032 178.032 177.664 0.368 RESID 267 (E): CA 58.372 58.372 58.471 -0.099 RESID 267 (E): CB 31.390 31.390 28.179 3.211 RESID 267 (E): H 8.123 8.123 8.603 -0.480 RESID 268 (C): N 123.034 123.034 117.955 5.079 RESID 268 (C): HA 3.961 3.961 4.368 -0.407 RESID 268 (C): C 175.782 175.782 176.120 -0.338 RESID 268 (C): CA 62.290 62.290 60.926 1.364 RESID 268 (C): CB 30.916 30.916 27.905 3.011 RESID 268 (C): H 8.259 8.259 7.666 0.593 RESID 269 (K): N 118.837 118.837 119.395 -0.558 RESID 269 (K): HA 3.546 3.546 4.074 -0.528 RESID 269 (K): C 175.457 175.457 177.995 -2.538 RESID 269 (K): CA 57.066 57.066 58.288 -1.222 RESID 269 (K): CB 32.513 32.513 33.157 -0.644 RESID 269 (K): H 7.513 7.513 7.549 -0.036 RESID 270 (I): N 122.501 122.501 118.755 3.746 RESID 270 (I): HA 3.998 3.998 3.923 0.075 RESID 270 (I): CA 61.024 61.024 62.835 -1.811 RESID 270 (I): CB 38.645 38.645 37.569 1.076 RESID 270 (I): H 7.508 7.508 8.045 -0.537 N HA C CA CB H RESID 224 (Y): -2.678 0.188 0.052 -0.477 1.688 0.134 RESID 225 (C): -6.822 -1.530 -0.291 1.240 -0.409 -1.845 RESID 226 (F): 0.416 -0.564 2.188 -1.127 -0.710 -1.102 RESID 227 (C): 1.868 -0.141 0.208 0.525 1.351 -0.822 RESID 228 (Q): 1.115 -0.103 -0.719 -1.270 0.775 -0.338 RESID 229 (R): -3.179 0.252 1.757 0.419 3.642 -0.052 RESID 230 (V): -7.786 0.315 0.165 -0.004 0.185 -0.293 RESID 231 (S): -1.278 -0.464 -0.344 1.507 -0.065 0.445 RESID 232 (F): -9.401 0.079 -1.572 -0.619 0.481 -1.785 RESID 233 (G): 1.290 ----- -0.871 0.849 ----- 0.860 RESID 234 (E): 0.865 -0.526 0.516 0.855 -0.065 -0.714 RESID 235 (M): -0.030 0.151 -1.072 -1.875 2.411 0.064 RESID 236 (V): ----- 0.661 ----- -1.347 2.369 ----- RESID 237 (A): -30.210 0.114 0.110 -0.418 -0.733 -0.289 RESID 238 (C): -0.933 -0.222 1.844 0.519 5.080 -0.347 RESID 239 (D): 1.278 -0.266 0.861 2.708 -1.676 0.403 RESID 240 (G): 7.900 ----- ----- 0.165 ----- 2.126 RESID 241 (P): ----- 0.065 0.099 0.418 -0.147 ----- RESID 242 (N): -1.524 0.142 0.618 -0.994 2.214 0.338 RESID 243 (C): 2.189 -1.297 2.539 4.418 2.879 -1.055 RESID 244 (K): 0.914 -0.202 0.904 0.597 -0.426 -0.240 RESID 245 (Y): 1.327 0.273 1.847 1.178 3.202 -0.489 RESID 246 (E): -1.135 -0.126 -1.056 3.637 0.601 1.606 RESID 247 (W): 3.366 0.800 -0.716 -2.503 4.003 1.030 RESID 248 (F): -3.032 -0.165 1.437 0.232 -1.198 0.714 RESID 249 (H): 5.739 -0.876 2.507 4.072 -1.810 0.385 RESID 250 (Y): 2.111 -0.052 1.558 -1.464 -1.806 0.154 RESID 251 (D): -5.170 0.244 0.167 -0.123 -0.161 0.339 RESID 252 (C): 0.630 -0.183 0.820 1.619 2.828 -0.705 RESID 253 (V): -9.017 0.325 -1.145 -0.264 -0.181 -0.116 RESID 254 (N): 0.516 0.070 -0.570 0.173 -1.010 0.040 RESID 255 (L): -1.372 -0.042 1.233 -0.558 1.468 0.209 RESID 256 (K): -0.682 0.101 0.146 -0.891 0.667 0.236 RESID 257 (E): -4.376 0.192 ----- -0.484 0.228 -0.700 RESID 258 (P): ----- -0.234 ----- -0.461 -0.315 ----- RESID 259 (P): ----- -0.057 -0.158 -0.605 -0.278 ----- RESID 260 (K): 1.394 0.049 -0.113 -0.741 -0.124 0.113 RESID 261 (G): 1.318 ----- 0.416 0.333 ----- 0.365 RESID 262 (T): 3.903 0.145 -0.440 -0.025 1.901 -0.045 RESID 263 (W): -2.189 -0.013 -2.095 2.964 0.869 0.664 RESID 264 (Y): -3.677 0.598 -1.337 -1.280 3.774 -0.956 RESID 265 (C): 3.139 -0.229 ----- 1.911 2.176 1.296 RESID 266 (P): ----- 0.109 0.052 -0.903 0.647 ----- RESID 267 (E): -0.078 0.131 0.368 -0.099 3.211 -0.480 RESID 268 (C): 5.079 -0.407 -0.338 1.364 3.011 0.593 RESID 269 (K): -0.558 -0.528 -2.538 -1.222 -0.644 -0.036 RESID 270 (I): 3.746 0.075 ----- -1.811 1.076 -0.537 DATA CS_STAT_INFO N RMS: 5.913 ppm Count: 43 Average Difference: 1.146 +/- 5.870 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 51 Average Difference: 0.080 +/- 0.416 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 42 Average Difference: -0.184 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.519 ppm Count: 48 Average Difference: -0.192 +/- 1.523 ppm DATA CS_STAT_INFO CB RMS: 1.925 ppm Count: 45 Average Difference: -0.942 +/- 1.697 ppm DATA CS_STAT_INFO HN RMS: 0.780 ppm Count: 43 Average Difference: 0.020 +/- 0.789 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 126.224 -2.636 RESID 223 (L): HA 4.037 4.037 4.281 -0.244 RESID 223 (L): C 175.379 175.379 174.585 0.794 RESID 223 (L): CA 53.419 53.419 54.279 -0.860 RESID 223 (L): CB 42.760 42.760 40.245 2.514 RESID 223 (L): H 7.948 7.948 7.946 0.002 RESID 224 (Y): N 120.500 120.500 123.359 -2.859 RESID 224 (Y): HA 4.859 4.859 5.019 -0.160 RESID 224 (Y): C 174.240 174.240 174.521 -0.281 RESID 224 (Y): CA 57.122 57.122 56.815 0.307 RESID 224 (Y): CB 42.671 42.671 41.056 1.615 RESID 224 (Y): H 8.325 8.325 7.709 0.616 RESID 225 (C): N 115.156 115.156 122.850 -7.694 RESID 225 (C): HA 3.217 3.217 4.153 -0.936 RESID 225 (C): C 174.113 174.113 173.275 0.838 RESID 225 (C): CA 60.082 60.082 58.247 1.835 RESID 225 (C): CB 29.992 29.992 29.747 0.245 RESID 225 (C): H 7.140 7.140 8.429 -1.289 RESID 226 (F): N 125.237 125.237 122.485 2.752 RESID 226 (F): HA 3.771 3.771 3.697 0.074 RESID 226 (F): C 178.315 178.315 176.366 1.949 RESID 226 (F): CA 59.592 59.592 60.287 -0.695 RESID 226 (F): CB 38.649 38.649 39.346 -0.697 RESID 226 (F): H 8.041 8.041 8.738 -0.697 RESID 227 (C): N 117.426 117.426 115.042 2.384 RESID 227 (C): HA 4.493 4.493 4.301 0.192 RESID 227 (C): C 174.749 174.749 173.975 0.774 RESID 227 (C): CA 59.028 59.028 58.852 0.176 RESID 227 (C): CB 29.453 29.453 28.346 1.107 RESID 227 (C): H 7.298 7.298 7.848 -0.549 RESID 228 (Q): N 119.767 119.767 117.538 2.229 RESID 228 (Q): HA 3.901 3.901 3.994 -0.093 RESID 228 (Q): C 173.816 173.816 174.666 -0.850 RESID 228 (Q): CA 55.861 55.861 56.997 -1.136 RESID 228 (Q): CB 27.155 27.155 27.485 -0.330 RESID 228 (Q): H 7.641 7.641 7.978 -0.337 RESID 229 (R): N 118.142 118.142 122.343 -4.201 RESID 229 (R): HA 4.874 4.874 4.548 0.326 RESID 229 (R): C 176.249 176.249 174.162 2.087 RESID 229 (R): CA 55.006 55.006 54.715 0.291 RESID 229 (R): CB 36.452 36.452 33.073 3.379 RESID 229 (R): H 7.989 7.989 8.154 -0.165 RESID 230 (V): N 112.689 112.689 119.186 -6.497 RESID 230 (V): HA 4.540 4.540 3.950 0.590 RESID 230 (V): C 176.016 176.016 174.945 1.071 RESID 230 (V): CA 61.340 61.340 62.377 -1.038 RESID 230 (V): CB 32.878 32.878 32.112 0.766 RESID 230 (V): H 7.898 7.898 8.317 -0.419 RESID 231 (S): N 114.642 114.642 116.823 -2.181 RESID 231 (S): HA 4.001 4.001 4.543 -0.541 RESID 231 (S): C 174.254 174.254 173.190 1.064 RESID 231 (S): CA 59.148 59.148 57.353 1.795 RESID 231 (S): CB 63.231 63.231 63.689 -0.458 RESID 231 (S): H 8.652 8.652 7.712 0.940 RESID 232 (F): N 119.930 119.930 122.122 -2.192 RESID 232 (F): HA 4.607 4.607 4.574 0.033 RESID 232 (F): C 174.431 174.431 177.129 -2.698 RESID 232 (F): CA 57.609 57.609 57.687 -0.078 RESID 232 (F): CB 39.959 39.959 39.349 0.610 RESID 232 (F): H 7.301 7.301 8.014 -0.713 RESID 233 (G): N 108.767 108.767 111.311 -2.544 RESID 233 (G): C 173.193 173.193 173.307 -0.114 RESID 233 (G): CA 45.619 45.619 45.049 0.570 RESID 233 (G): H 8.615 8.615 8.557 0.058 RESID 234 (E): N 121.866 121.866 118.344 3.522 RESID 234 (E): HA 3.964 3.964 4.457 -0.493 RESID 234 (E): C 176.178 176.178 174.509 1.669 RESID 234 (E): CA 56.180 56.180 55.244 0.936 RESID 234 (E): CB 27.966 27.966 31.514 -3.548 RESID 234 (E): H 8.209 8.209 8.005 0.203 RESID 235 (M): N 122.508 122.508 117.917 4.591 RESID 235 (M): HA 5.404 5.404 5.456 -0.052 RESID 235 (M): C 174.696 174.696 173.885 0.811 RESID 235 (M): CA 53.308 53.308 55.110 -1.802 RESID 235 (M): CB 35.941 35.941 36.264 -0.323 RESID 235 (M): H 8.216 8.216 8.342 -0.126 RESID 236 (V): HA 4.664 4.664 4.496 0.168 RESID 236 (V): CA 58.706 58.706 60.128 -1.422 RESID 236 (V): CB 35.196 35.196 34.948 0.248 RESID 237 (A): N 101.053 101.053 130.630 -29.577 RESID 237 (A): HA 4.482 4.482 4.083 0.399 RESID 237 (A): C 176.645 176.645 176.242 0.403 RESID 237 (A): CA 49.899 49.899 50.649 -0.750 RESID 237 (A): CB 17.978 17.978 18.998 -1.020 RESID 237 (A): H 7.980 7.980 8.114 -0.134 RESID 238 (C): N 123.507 123.507 124.988 -1.481 RESID 238 (C): HA 4.704 4.704 4.977 -0.273 RESID 238 (C): C 176.963 176.963 174.471 2.492 RESID 238 (C): CA 59.436 59.436 57.896 1.540 RESID 238 (C): CB 33.071 33.071 28.114 4.957 RESID 238 (C): H 8.236 8.236 8.267 -0.031 RESID 239 (D): N 128.517 128.517 129.476 -0.959 RESID 239 (D): HA 4.683 4.683 4.408 0.275 RESID 239 (D): C 176.136 176.136 174.680 1.456 RESID 239 (D): CA 56.231 56.231 55.220 1.011 RESID 239 (D): CB 41.347 41.347 41.339 0.008 RESID 239 (D): H 8.884 8.884 8.099 0.785 RESID 240 (G): N 119.962 119.962 109.618 10.344 RESID 240 (G): CA 43.383 43.383 43.224 0.159 RESID 240 (G): H 10.294 10.294 7.443 2.851 RESID 241 (P): HA 4.346 4.346 4.320 0.026 RESID 241 (P): C 177.128 177.128 176.371 0.757 RESID 241 (P): CA 64.238 64.238 63.869 0.369 RESID 241 (P): CB 32.150 32.150 32.394 -0.244 RESID 242 (N): N 117.169 117.169 117.643 -0.474 RESID 242 (N): HA 4.895 4.895 4.753 0.142 RESID 242 (N): C 174.339 174.339 173.274 1.065 RESID 242 (N): CA 51.697 51.697 52.870 -1.173 RESID 242 (N): CB 39.282 39.282 39.484 -0.202 RESID 242 (N): H 8.817 8.817 8.254 0.563 RESID 243 (C): N 123.449 123.449 125.625 -2.176 RESID 243 (C): HA 3.558 3.558 4.645 -1.087 RESID 243 (C): C 177.191 177.191 174.902 2.289 RESID 243 (C): CA 63.177 63.177 58.241 4.936 RESID 243 (C): CB 30.857 30.857 28.824 2.033 RESID 243 (C): H 7.180 7.180 8.649 -1.469 RESID 244 (K): N 128.071 128.071 126.617 1.454 RESID 244 (K): HA 3.892 3.892 3.981 -0.089 RESID 244 (K): C 177.282 177.282 176.947 0.335 RESID 244 (K): CA 58.476 58.476 57.652 0.824 RESID 244 (K): CB 32.525 32.525 32.100 0.425 RESID 244 (K): H 8.599 8.599 8.436 0.163 RESID 245 (Y): N 118.447 118.447 116.062 2.385 RESID 245 (Y): HA 4.717 4.717 4.524 0.193 RESID 245 (Y): C 177.944 177.944 176.574 1.370 RESID 245 (Y): CA 58.352 58.352 55.833 2.519 RESID 245 (Y): CB 40.137 40.137 36.085 4.052 RESID 245 (Y): H 8.000 8.000 8.084 -0.084 RESID 246 (E): N 118.160 118.160 119.783 -1.623 RESID 246 (E): HA 3.808 3.808 3.942 -0.134 RESID 246 (E): C 175.841 175.841 176.410 -0.569 RESID 246 (E): CA 63.429 63.429 58.583 4.846 RESID 246 (E): CB 30.123 30.123 29.167 0.956 RESID 246 (E): H 8.893 8.893 7.556 1.337 RESID 247 (W): N 122.482 122.482 118.937 3.545 RESID 247 (W): HA 5.290 5.290 5.041 0.249 RESID 247 (W): C 174.811 174.811 175.262 -0.451 RESID 247 (W): CA 55.906 55.906 57.446 -1.540 RESID 247 (W): CB 32.992 32.992 30.857 2.135 RESID 247 (W): H 8.858 8.858 7.607 1.251 RESID 248 (F): N 116.496 116.496 117.064 -0.568 RESID 248 (F): HA 4.657 4.657 4.747 -0.090 RESID 248 (F): C 176.072 176.072 174.433 1.639 RESID 248 (F): CA 56.114 56.114 56.253 -0.139 RESID 248 (F): CB 42.586 42.586 43.734 -1.148 RESID 248 (F): H 9.214 9.214 8.740 0.474 RESID 249 (H): N 121.988 121.988 117.228 4.760 RESID 249 (H): HA 4.801 4.801 5.095 -0.294 RESID 249 (H): C 178.067 178.067 175.438 2.629 RESID 249 (H): CA 57.861 57.861 54.317 3.544 RESID 249 (H): CB 30.169 30.169 31.933 -1.764 RESID 249 (H): H 8.425 8.425 8.086 0.339 RESID 250 (Y): N 125.011 125.011 122.451 2.560 RESID 250 (Y): HA 3.881 3.881 4.020 -0.139 RESID 250 (Y): C 178.897 178.897 177.322 1.575 RESID 250 (Y): CA 61.305 61.305 61.970 -0.665 RESID 250 (Y): CB 36.633 36.633 38.349 -1.716 RESID 250 (Y): H 8.506 8.506 8.639 -0.133 RESID 251 (D): N 114.145 114.145 118.607 -4.462 RESID 251 (D): HA 4.615 4.615 4.381 0.234 RESID 251 (D): C 179.220 179.220 178.291 0.929 RESID 251 (D): CA 57.333 57.333 57.048 0.285 RESID 251 (D): CB 40.576 40.576 40.371 0.205 RESID 251 (D): H 9.037 9.037 8.572 0.465 RESID 252 (C): N 118.455 118.455 118.681 -0.226 RESID 252 (C): HA 4.220 4.220 4.396 -0.176 RESID 252 (C): C 176.843 176.843 176.832 0.011 RESID 252 (C): CA 62.814 62.814 61.551 1.263 RESID 252 (C): CB 29.902 29.902 27.455 2.447 RESID 252 (C): H 7.340 7.340 7.910 -0.570 RESID 253 (V): N 106.597 106.597 115.886 -9.289 RESID 253 (V): HA 4.723 4.723 4.155 0.568 RESID 253 (V): C 174.240 174.240 175.622 -1.382 RESID 253 (V): CA 60.181 60.181 62.759 -2.578 RESID 253 (V): CB 31.314 31.314 31.442 -0.128 RESID 253 (V): H 7.204 7.204 7.588 -0.384 RESID 254 (N): N 116.291 116.291 114.907 1.384 RESID 254 (N): HA 4.378 4.378 4.322 0.056 RESID 254 (N): C 174.226 174.226 174.527 -0.301 RESID 254 (N): CA 54.582 54.582 54.245 0.337 RESID 254 (N): CB 37.360 37.360 36.767 0.593 RESID 254 (N): H 7.689 7.689 7.715 -0.026 RESID 255 (L): N 118.583 118.583 119.548 -0.965 RESID 255 (L): HA 4.398 4.398 4.165 0.233 RESID 255 (L): C 177.013 177.013 177.198 -0.185 RESID 255 (L): CA 54.242 54.242 55.520 -1.278 RESID 255 (L): CB 44.055 44.055 40.560 3.494 RESID 255 (L): H 7.964 7.964 7.558 0.406 RESID 256 (K): N 119.435 119.435 123.301 -3.866 RESID 256 (K): HA 4.426 4.426 4.283 0.143 RESID 256 (K): C 175.527 175.527 176.531 -1.004 RESID 256 (K): CA 55.595 55.595 57.776 -2.181 RESID 256 (K): CB 34.121 34.121 32.911 1.210 RESID 256 (K): H 8.724 8.724 8.053 0.670 RESID 257 (E): N 117.177 117.177 119.650 -2.473 RESID 257 (E): HA 4.803 4.803 4.709 0.094 RESID 257 (E): CA 53.258 53.258 53.427 -0.169 RESID 257 (E): CB 30.332 30.332 30.294 0.038 RESID 257 (E): H 7.457 7.457 7.845 -0.388 RESID 258 (P): HA 4.474 4.474 4.829 -0.355 RESID 258 (P): CA 61.331 61.331 62.013 -0.682 RESID 258 (P): CB 30.980 30.980 31.540 -0.560 RESID 259 (P): HA 4.325 4.325 4.447 -0.122 RESID 259 (P): C 176.772 176.772 177.488 -0.716 RESID 259 (P): CA 62.673 62.673 62.982 -0.309 RESID 259 (P): CB 32.154 32.154 32.246 -0.092 RESID 260 (K): N 122.454 122.454 123.197 -0.743 RESID 260 (K): HA 4.299 4.299 4.151 0.148 RESID 260 (K): C 176.730 176.730 176.705 0.025 RESID 260 (K): CA 56.086 56.086 57.688 -1.602 RESID 260 (K): CB 32.547 32.547 32.340 0.207 RESID 260 (K): H 8.582 8.582 8.615 -0.033 RESID 261 (G): N 110.981 110.981 108.989 1.992 RESID 261 (G): C 173.420 173.420 173.216 0.204 RESID 261 (G): CA 44.793 44.793 44.727 0.066 RESID 261 (G): H 8.033 8.033 7.935 0.098 RESID 262 (T): N 116.671 116.671 114.882 1.789 RESID 262 (T): HA 4.167 4.167 4.219 -0.052 RESID 262 (T): C 173.978 173.978 174.372 -0.394 RESID 262 (T): CA 62.105 62.105 62.194 -0.089 RESID 262 (T): CB 70.480 70.480 68.507 1.974 RESID 262 (T): H 7.999 7.999 8.239 -0.240 RESID 263 (W): N 127.611 127.611 129.418 -1.807 RESID 263 (W): HA 4.316 4.316 4.760 -0.444 RESID 263 (W): C 172.019 172.019 174.110 -2.091 RESID 263 (W): CA 59.469 59.469 56.764 2.704 RESID 263 (W): CB 31.310 31.310 30.229 1.081 RESID 263 (W): H 9.193 9.193 8.257 0.936 RESID 264 (Y): N 123.004 123.004 128.081 -5.077 RESID 264 (Y): HA 5.058 5.058 4.480 0.578 RESID 264 (Y): C 173.605 173.605 175.613 -2.008 RESID 264 (Y): CA 54.381 54.381 56.656 -2.275 RESID 264 (Y): CB 41.766 41.766 37.987 3.779 RESID 264 (Y): H 6.701 6.701 8.047 -1.346 RESID 265 (C): N 126.052 126.052 123.679 2.373 RESID 265 (C): HA 3.652 3.652 3.816 -0.164 RESID 265 (C): CA 57.264 57.264 55.660 1.604 RESID 265 (C): CB 29.034 29.034 26.921 2.113 RESID 265 (C): H 9.180 9.180 8.203 0.977 RESID 266 (P): HA 4.031 4.031 3.913 0.118 RESID 266 (P): C 178.125 178.125 178.231 -0.106 RESID 266 (P): CA 65.305 65.305 66.258 -0.953 RESID 266 (P): CB 32.255 32.255 31.739 0.516 RESID 267 (E): N 116.083 116.083 115.673 0.410 RESID 267 (E): HA 4.230 4.230 4.119 0.111 RESID 267 (E): C 178.032 178.032 177.703 0.329 RESID 267 (E): CA 58.372 58.372 59.522 -1.150 RESID 267 (E): CB 31.390 31.390 28.420 2.970 RESID 267 (E): H 8.123 8.123 8.633 -0.510 RESID 268 (C): N 123.034 123.034 117.222 5.812 RESID 268 (C): HA 3.961 3.961 4.438 -0.477 RESID 268 (C): C 175.782 175.782 177.074 -1.292 RESID 268 (C): CA 62.290 62.290 61.166 1.125 RESID 268 (C): CB 30.916 30.916 27.101 3.815 RESID 268 (C): H 8.259 8.259 7.635 0.624 RESID 269 (K): N 118.837 118.837 121.516 -2.679 RESID 269 (K): HA 3.546 3.546 4.144 -0.598 RESID 269 (K): C 175.457 175.457 177.072 -1.615 RESID 269 (K): CA 57.066 57.066 58.551 -1.485 RESID 269 (K): CB 32.513 32.513 33.346 -0.833 RESID 269 (K): H 7.513 7.513 7.884 -0.371 RESID 270 (I): N 122.501 122.501 115.638 6.863 RESID 270 (I): HA 3.998 3.998 4.542 -0.544 RESID 270 (I): CA 61.024 61.024 59.735 1.289 RESID 270 (I): CB 38.645 38.645 37.537 1.108 RESID 270 (I): H 7.508 7.508 7.848 -0.340 N HA C CA CB H RESID 224 (Y): -2.859 -0.160 -0.281 0.307 1.615 0.616 RESID 225 (C): -7.694 -0.936 0.838 1.835 0.245 -1.289 RESID 226 (F): 2.752 0.074 1.949 -0.695 -0.697 -0.697 RESID 227 (C): 2.384 0.192 0.774 0.176 1.107 -0.549 RESID 228 (Q): 2.229 -0.093 -0.850 -1.136 -0.330 -0.337 RESID 229 (R): -4.201 0.326 2.087 0.291 3.379 -0.165 RESID 230 (V): -6.497 0.590 1.071 -1.038 0.766 -0.419 RESID 231 (S): -2.181 -0.541 1.064 1.795 -0.458 0.940 RESID 232 (F): -2.192 0.033 -2.698 -0.078 0.610 -0.713 RESID 233 (G): -2.544 ----- -0.114 0.570 ----- 0.058 RESID 234 (E): 3.522 -0.493 1.669 0.936 -3.548 0.203 RESID 235 (M): 4.591 -0.052 0.811 -1.802 -0.323 -0.126 RESID 236 (V): ----- 0.168 ----- -1.422 0.248 ----- RESID 237 (A): -29.577 0.399 0.403 -0.750 -1.020 -0.134 RESID 238 (C): -1.481 -0.273 2.492 1.540 4.957 -0.031 RESID 239 (D): -0.959 0.275 1.456 1.011 0.008 0.785 RESID 240 (G): 10.344 ----- ----- 0.159 ----- 2.851 RESID 241 (P): ----- 0.026 0.757 0.369 -0.244 ----- RESID 242 (N): -0.474 0.142 1.065 -1.173 -0.202 0.563 RESID 243 (C): -2.176 -1.087 2.289 4.936 2.033 -1.469 RESID 244 (K): 1.454 -0.089 0.335 0.824 0.425 0.163 RESID 245 (Y): 2.385 0.193 1.370 2.519 4.052 -0.084 RESID 246 (E): -1.623 -0.134 -0.569 4.846 0.956 1.337 RESID 247 (W): 3.545 0.249 -0.451 -1.540 2.135 1.251 RESID 248 (F): -0.568 -0.090 1.639 -0.139 -1.148 0.474 RESID 249 (H): 4.760 -0.294 2.629 3.544 -1.764 0.339 RESID 250 (Y): 2.560 -0.139 1.575 -0.665 -1.716 -0.133 RESID 251 (D): -4.462 0.234 0.929 0.285 0.205 0.465 RESID 252 (C): -0.226 -0.176 0.011 1.263 2.447 -0.570 RESID 253 (V): -9.289 0.568 -1.382 -2.578 -0.128 -0.384 RESID 254 (N): 1.384 0.056 -0.301 0.337 0.593 -0.026 RESID 255 (L): -0.965 0.233 -0.185 -1.278 3.494 0.406 RESID 256 (K): -3.866 0.143 -1.004 -2.181 1.210 0.670 RESID 257 (E): -2.473 0.094 ----- -0.169 0.038 -0.388 RESID 258 (P): ----- -0.355 ----- -0.682 -0.560 ----- RESID 259 (P): ----- -0.122 -0.716 -0.309 -0.092 ----- RESID 260 (K): -0.743 0.148 0.025 -1.602 0.207 -0.033 RESID 261 (G): 1.992 ----- 0.204 0.066 ----- 0.098 RESID 262 (T): 1.789 -0.052 -0.394 -0.089 1.974 -0.240 RESID 263 (W): -1.807 -0.444 -2.091 2.704 1.081 0.936 RESID 264 (Y): -5.077 0.578 -2.008 -2.275 3.779 -1.346 RESID 265 (C): 2.373 -0.164 ----- 1.604 2.113 0.977 RESID 266 (P): ----- 0.118 -0.106 -0.953 0.516 ----- RESID 267 (E): 0.410 0.111 0.329 -1.150 2.970 -0.510 RESID 268 (C): 5.812 -0.477 -1.292 1.125 3.815 0.624 RESID 269 (K): -2.679 -0.598 -1.615 -1.485 -0.833 -0.371 RESID 270 (I): 6.863 -0.544 ----- 1.289 1.108 -0.340 DATA CS_STAT_INFO N RMS: 5.916 ppm Count: 43 Average Difference: 0.886 +/- 5.919 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 51 Average Difference: 0.048 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.303 ppm Count: 42 Average Difference: -0.298 +/- 1.284 ppm DATA CS_STAT_INFO CA RMS: 1.665 ppm Count: 48 Average Difference: -0.173 +/- 1.673 ppm DATA CS_STAT_INFO CB RMS: 1.916 ppm Count: 45 Average Difference: -0.834 +/- 1.745 ppm DATA CS_STAT_INFO HN RMS: 0.772 ppm Count: 43 Average Difference: -0.079 +/- 0.777 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 123.157 0.431 RESID 223 (L): HA 4.037 4.037 4.588 -0.551 RESID 223 (L): C 175.379 175.379 174.451 0.928 RESID 223 (L): CA 53.419 53.419 55.424 -2.005 RESID 223 (L): CB 42.760 42.760 43.267 -0.507 RESID 223 (L): H 7.948 7.948 7.644 0.304 RESID 224 (Y): N 120.500 120.500 123.318 -2.818 RESID 224 (Y): HA 4.859 4.859 4.916 -0.057 RESID 224 (Y): C 174.240 174.240 174.137 0.103 RESID 224 (Y): CA 57.122 57.122 57.485 -0.363 RESID 224 (Y): CB 42.671 42.671 40.832 1.839 RESID 224 (Y): H 8.325 8.325 8.407 -0.082 RESID 225 (C): N 115.156 115.156 121.383 -6.227 RESID 225 (C): HA 3.217 3.217 3.897 -0.680 RESID 225 (C): C 174.113 174.113 173.532 0.581 RESID 225 (C): CA 60.082 60.082 57.689 2.393 RESID 225 (C): CB 29.992 29.992 29.563 0.429 RESID 225 (C): H 7.140 7.140 8.450 -1.310 RESID 226 (F): N 125.237 125.237 123.388 1.849 RESID 226 (F): HA 3.771 3.771 3.329 0.442 RESID 226 (F): C 178.315 178.315 175.915 2.400 RESID 226 (F): CA 59.592 59.592 60.661 -1.069 RESID 226 (F): CB 38.649 38.649 39.307 -0.658 RESID 226 (F): H 8.041 8.041 8.071 -0.030 RESID 227 (C): N 117.426 117.426 114.879 2.547 RESID 227 (C): HA 4.493 4.493 4.431 0.062 RESID 227 (C): C 174.749 174.749 174.421 0.328 RESID 227 (C): CA 59.028 59.028 58.717 0.312 RESID 227 (C): CB 29.453 29.453 27.551 1.902 RESID 227 (C): H 7.298 7.298 8.088 -0.790 RESID 228 (Q): N 119.767 119.767 118.289 1.478 RESID 228 (Q): HA 3.901 3.901 3.825 0.076 RESID 228 (Q): C 173.816 173.816 174.398 -0.582 RESID 228 (Q): CA 55.861 55.861 56.942 -1.081 RESID 228 (Q): CB 27.155 27.155 26.493 0.662 RESID 228 (Q): H 7.641 7.641 7.642 -0.001 RESID 229 (R): N 118.142 118.142 120.237 -2.095 RESID 229 (R): HA 4.874 4.874 4.553 0.321 RESID 229 (R): C 176.249 176.249 174.078 2.171 RESID 229 (R): CA 55.006 55.006 54.549 0.457 RESID 229 (R): CB 36.452 36.452 32.816 3.636 RESID 229 (R): H 7.989 7.989 7.866 0.123 RESID 230 (V): N 112.689 112.689 118.932 -6.243 RESID 230 (V): HA 4.540 4.540 4.252 0.288 RESID 230 (V): C 176.016 176.016 174.843 1.173 RESID 230 (V): CA 61.340 61.340 61.361 -0.021 RESID 230 (V): CB 32.878 32.878 32.561 0.317 RESID 230 (V): H 7.898 7.898 8.159 -0.261 RESID 231 (S): N 114.642 114.642 115.651 -1.009 RESID 231 (S): HA 4.001 4.001 4.574 -0.573 RESID 231 (S): C 174.254 174.254 174.077 0.177 RESID 231 (S): CA 59.148 59.148 57.584 1.564 RESID 231 (S): CB 63.231 63.231 64.497 -1.266 RESID 231 (S): H 8.652 8.652 8.203 0.449 RESID 232 (F): N 119.930 119.930 127.227 -7.297 RESID 232 (F): HA 4.607 4.607 4.467 0.140 RESID 232 (F): C 174.431 174.431 176.493 -2.062 RESID 232 (F): CA 57.609 57.609 57.519 0.090 RESID 232 (F): CB 39.959 39.959 38.505 1.454 RESID 232 (F): H 7.301 7.301 8.916 -1.615 RESID 233 (G): N 108.767 108.767 113.777 -5.010 RESID 233 (G): C 173.193 173.193 173.598 -0.405 RESID 233 (G): CA 45.619 45.619 45.453 0.166 RESID 233 (G): H 8.615 8.615 7.981 0.634 RESID 234 (E): N 121.866 121.866 121.406 0.460 RESID 234 (E): HA 3.964 3.964 4.655 -0.691 RESID 234 (E): C 176.178 176.178 175.102 1.076 RESID 234 (E): CA 56.180 56.180 55.181 0.999 RESID 234 (E): CB 27.966 27.966 29.426 -1.460 RESID 234 (E): H 8.209 8.209 8.301 -0.092 RESID 235 (M): N 122.508 122.508 121.454 1.054 RESID 235 (M): HA 5.404 5.404 5.488 -0.084 RESID 235 (M): C 174.696 174.696 174.712 -0.016 RESID 235 (M): CA 53.308 53.308 54.628 -1.320 RESID 235 (M): CB 35.941 35.941 35.602 0.339 RESID 235 (M): H 8.216 8.216 8.485 -0.269 RESID 236 (V): HA 4.664 4.664 4.378 0.286 RESID 236 (V): CA 58.706 58.706 59.845 -1.139 RESID 236 (V): CB 35.196 35.196 35.156 0.040 RESID 237 (A): N 101.053 101.053 129.991 -28.938 RESID 237 (A): HA 4.482 4.482 4.489 -0.007 RESID 237 (A): C 176.645 176.645 176.491 0.154 RESID 237 (A): CA 49.899 49.899 50.681 -0.782 RESID 237 (A): CB 17.978 17.978 19.498 -1.520 RESID 237 (A): H 7.980 7.980 7.973 0.007 RESID 238 (C): N 123.507 123.507 121.519 1.988 RESID 238 (C): HA 4.704 4.704 5.214 -0.510 RESID 238 (C): C 176.963 176.963 174.719 2.244 RESID 238 (C): CA 59.436 59.436 57.220 2.216 RESID 238 (C): CB 33.071 33.071 29.898 3.173 RESID 238 (C): H 8.236 8.236 8.230 0.006 RESID 239 (D): N 128.517 128.517 127.059 1.458 RESID 239 (D): HA 4.683 4.683 4.616 0.067 RESID 239 (D): C 176.136 176.136 174.919 1.217 RESID 239 (D): CA 56.231 56.231 54.150 2.081 RESID 239 (D): CB 41.347 41.347 40.972 0.375 RESID 239 (D): H 8.884 8.884 8.324 0.560 RESID 240 (G): N 119.962 119.962 109.456 10.506 RESID 240 (G): CA 43.383 43.383 42.982 0.401 RESID 240 (G): H 10.294 10.294 7.809 2.485 RESID 241 (P): HA 4.346 4.346 4.303 0.043 RESID 241 (P): C 177.128 177.128 176.611 0.517 RESID 241 (P): CA 64.238 64.238 63.865 0.373 RESID 241 (P): CB 32.150 32.150 32.375 -0.225 RESID 242 (N): N 117.169 117.169 118.125 -0.956 RESID 242 (N): HA 4.895 4.895 4.716 0.179 RESID 242 (N): C 174.339 174.339 173.497 0.842 RESID 242 (N): CA 51.697 51.697 52.824 -1.127 RESID 242 (N): CB 39.282 39.282 38.650 0.632 RESID 242 (N): H 8.817 8.817 8.013 0.804 RESID 243 (C): N 123.449 123.449 124.422 -0.973 RESID 243 (C): HA 3.558 3.558 4.677 -1.119 RESID 243 (C): C 177.191 177.191 174.535 2.656 RESID 243 (C): CA 63.177 63.177 58.913 4.264 RESID 243 (C): CB 30.857 30.857 28.382 2.475 RESID 243 (C): H 7.180 7.180 8.677 -1.497 RESID 244 (K): N 128.071 128.071 126.158 1.913 RESID 244 (K): HA 3.892 3.892 4.199 -0.307 RESID 244 (K): C 177.282 177.282 176.330 0.952 RESID 244 (K): CA 58.476 58.476 57.778 0.698 RESID 244 (K): CB 32.525 32.525 32.679 -0.154 RESID 244 (K): H 8.599 8.599 8.534 0.065 RESID 245 (Y): N 118.447 118.447 116.083 2.364 RESID 245 (Y): HA 4.717 4.717 4.799 -0.082 RESID 245 (Y): C 177.944 177.944 176.791 1.153 RESID 245 (Y): CA 58.352 58.352 55.472 2.880 RESID 245 (Y): CB 40.137 40.137 36.402 3.735 RESID 245 (Y): H 8.000 8.000 8.171 -0.171 RESID 246 (E): N 118.160 118.160 119.244 -1.084 RESID 246 (E): HA 3.808 3.808 4.055 -0.247 RESID 246 (E): C 175.841 175.841 176.112 -0.271 RESID 246 (E): CA 63.429 63.429 60.033 3.396 RESID 246 (E): CB 30.123 30.123 29.677 0.446 RESID 246 (E): H 8.893 8.893 8.332 0.561 RESID 247 (W): N 122.482 122.482 118.099 4.383 RESID 247 (W): HA 5.290 5.290 4.947 0.343 RESID 247 (W): C 174.811 174.811 175.672 -0.861 RESID 247 (W): CA 55.906 55.906 57.598 -1.692 RESID 247 (W): CB 32.992 32.992 30.731 2.261 RESID 247 (W): H 8.858 8.858 7.872 0.986 RESID 248 (F): N 116.496 116.496 118.215 -1.719 RESID 248 (F): HA 4.657 4.657 4.742 -0.085 RESID 248 (F): C 176.072 176.072 174.370 1.702 RESID 248 (F): CA 56.114 56.114 56.565 -0.451 RESID 248 (F): CB 42.586 42.586 44.008 -1.422 RESID 248 (F): H 9.214 9.214 8.931 0.283 RESID 249 (H): N 121.988 121.988 116.581 5.407 RESID 249 (H): HA 4.801 4.801 5.365 -0.564 RESID 249 (H): C 178.067 178.067 175.190 2.877 RESID 249 (H): CA 57.861 57.861 54.158 3.703 RESID 249 (H): CB 30.169 30.169 32.041 -1.872 RESID 249 (H): H 8.425 8.425 8.328 0.097 RESID 250 (Y): N 125.011 125.011 121.816 3.195 RESID 250 (Y): HA 3.881 3.881 4.090 -0.209 RESID 250 (Y): C 178.897 178.897 177.429 1.468 RESID 250 (Y): CA 61.305 61.305 63.086 -1.781 RESID 250 (Y): CB 36.633 36.633 38.367 -1.734 RESID 250 (Y): H 8.506 8.506 8.609 -0.103 RESID 251 (D): N 114.145 114.145 117.668 -3.523 RESID 251 (D): HA 4.615 4.615 4.436 0.179 RESID 251 (D): C 179.220 179.220 177.337 1.883 RESID 251 (D): CA 57.333 57.333 56.570 0.763 RESID 251 (D): CB 40.576 40.576 40.186 0.390 RESID 251 (D): H 9.037 9.037 8.722 0.315 RESID 252 (C): N 118.455 118.455 118.301 0.154 RESID 252 (C): HA 4.220 4.220 4.478 -0.258 RESID 252 (C): C 176.843 176.843 176.929 -0.086 RESID 252 (C): CA 62.814 62.814 61.196 1.618 RESID 252 (C): CB 29.902 29.902 28.044 1.858 RESID 252 (C): H 7.340 7.340 8.083 -0.743 RESID 253 (V): N 106.597 106.597 114.697 -8.100 RESID 253 (V): HA 4.723 4.723 4.258 0.465 RESID 253 (V): C 174.240 174.240 175.633 -1.393 RESID 253 (V): CA 60.181 60.181 62.111 -1.930 RESID 253 (V): CB 31.314 31.314 32.433 -1.119 RESID 253 (V): H 7.204 7.204 7.676 -0.472 RESID 254 (N): N 116.291 116.291 116.905 -0.614 RESID 254 (N): HA 4.378 4.378 4.396 -0.018 RESID 254 (N): C 174.226 174.226 174.178 0.048 RESID 254 (N): CA 54.582 54.582 53.936 0.646 RESID 254 (N): CB 37.360 37.360 38.154 -0.794 RESID 254 (N): H 7.689 7.689 7.847 -0.158 RESID 255 (L): N 118.583 118.583 120.649 -2.066 RESID 255 (L): HA 4.398 4.398 4.487 -0.089 RESID 255 (L): C 177.013 177.013 177.465 -0.452 RESID 255 (L): CA 54.242 54.242 54.831 -0.589 RESID 255 (L): CB 44.055 44.055 42.234 1.821 RESID 255 (L): H 7.964 7.964 8.026 -0.062 RESID 256 (K): N 119.435 119.435 126.985 -7.550 RESID 256 (K): HA 4.426 4.426 4.254 0.172 RESID 256 (K): C 175.527 175.527 176.113 -0.586 RESID 256 (K): CA 55.595 55.595 57.561 -1.966 RESID 256 (K): CB 34.121 34.121 33.224 0.897 RESID 256 (K): H 8.724 8.724 8.943 -0.219 RESID 257 (E): N 117.177 117.177 119.032 -1.855 RESID 257 (E): HA 4.803 4.803 4.671 0.132 RESID 257 (E): CA 53.258 53.258 53.028 0.230 RESID 257 (E): CB 30.332 30.332 30.080 0.252 RESID 257 (E): H 7.457 7.457 8.004 -0.547 RESID 258 (P): HA 4.474 4.474 4.804 -0.330 RESID 258 (P): CA 61.331 61.331 62.138 -0.807 RESID 258 (P): CB 30.980 30.980 31.413 -0.433 RESID 259 (P): HA 4.325 4.325 4.452 -0.127 RESID 259 (P): C 176.772 176.772 177.552 -0.780 RESID 259 (P): CA 62.673 62.673 63.024 -0.351 RESID 259 (P): CB 32.154 32.154 32.069 0.084 RESID 260 (K): N 122.454 122.454 124.068 -1.614 RESID 260 (K): HA 4.299 4.299 4.128 0.171 RESID 260 (K): C 176.730 176.730 177.033 -0.303 RESID 260 (K): CA 56.086 56.086 57.866 -1.780 RESID 260 (K): CB 32.547 32.547 32.813 -0.266 RESID 260 (K): H 8.582 8.582 8.548 0.034 RESID 261 (G): N 110.981 110.981 106.691 4.290 RESID 261 (G): C 173.420 173.420 173.281 0.139 RESID 261 (G): CA 44.793 44.793 44.780 0.013 RESID 261 (G): H 8.033 8.033 7.683 0.350 RESID 262 (T): N 116.671 116.671 118.079 -1.408 RESID 262 (T): HA 4.167 4.167 4.218 -0.051 RESID 262 (T): C 173.978 173.978 173.613 0.365 RESID 262 (T): CA 62.105 62.105 63.247 -1.142 RESID 262 (T): CB 70.480 70.480 69.150 1.330 RESID 262 (T): H 7.999 7.999 8.140 -0.141 RESID 263 (W): N 127.611 127.611 130.504 -2.893 RESID 263 (W): HA 4.316 4.316 4.866 -0.550 RESID 263 (W): C 172.019 172.019 173.801 -1.782 RESID 263 (W): CA 59.469 59.469 56.264 3.205 RESID 263 (W): CB 31.310 31.310 31.410 -0.100 RESID 263 (W): H 9.193 9.193 8.736 0.457 RESID 264 (Y): N 123.004 123.004 128.358 -5.354 RESID 264 (Y): HA 5.058 5.058 4.387 0.671 RESID 264 (Y): C 173.605 173.605 175.428 -1.823 RESID 264 (Y): CA 54.381 54.381 57.470 -3.089 RESID 264 (Y): CB 41.766 41.766 37.392 4.374 RESID 264 (Y): H 6.701 6.701 8.138 -1.437 RESID 265 (C): N 126.052 126.052 123.518 2.534 RESID 265 (C): HA 3.652 3.652 3.579 0.073 RESID 265 (C): CA 57.264 57.264 55.385 1.879 RESID 265 (C): CB 29.034 29.034 26.627 2.407 RESID 265 (C): H 9.180 9.180 7.973 1.207 RESID 266 (P): HA 4.031 4.031 3.807 0.224 RESID 266 (P): C 178.125 178.125 178.038 0.087 RESID 266 (P): CA 65.305 65.305 66.333 -1.028 RESID 266 (P): CB 32.255 32.255 31.539 0.716 RESID 267 (E): N 116.083 116.083 116.443 -0.360 RESID 267 (E): HA 4.230 4.230 4.092 0.138 RESID 267 (E): C 178.032 178.032 179.077 -1.045 RESID 267 (E): CA 58.372 58.372 58.620 -0.248 RESID 267 (E): CB 31.390 31.390 27.908 3.482 RESID 267 (E): H 8.123 8.123 8.712 -0.589 RESID 268 (C): N 123.034 123.034 117.724 5.310 RESID 268 (C): HA 3.961 3.961 4.315 -0.354 RESID 268 (C): C 175.782 175.782 176.088 -0.306 RESID 268 (C): CA 62.290 62.290 61.520 0.770 RESID 268 (C): CB 30.916 30.916 26.355 4.561 RESID 268 (C): H 8.259 8.259 7.843 0.416 RESID 269 (K): N 118.837 118.837 119.250 -0.413 RESID 269 (K): HA 3.546 3.546 4.007 -0.461 RESID 269 (K): C 175.457 175.457 177.380 -1.923 RESID 269 (K): CA 57.066 57.066 57.898 -0.832 RESID 269 (K): CB 32.513 32.513 33.273 -0.760 RESID 269 (K): H 7.513 7.513 7.466 0.047 RESID 270 (I): N 122.501 122.501 118.176 4.325 RESID 270 (I): HA 3.998 3.998 3.915 0.083 RESID 270 (I): CA 61.024 61.024 63.167 -2.143 RESID 270 (I): CB 38.645 38.645 38.857 -0.212 RESID 270 (I): H 7.508 7.508 8.066 -0.558 N HA C CA CB H RESID 224 (Y): -2.818 -0.057 0.103 -0.363 1.839 -0.082 RESID 225 (C): -6.227 -0.680 0.581 2.393 0.429 -1.310 RESID 226 (F): 1.849 0.442 2.400 -1.069 -0.658 -0.030 RESID 227 (C): 2.547 0.062 0.328 0.312 1.902 -0.790 RESID 228 (Q): 1.478 0.076 -0.582 -1.081 0.662 -0.001 RESID 229 (R): -2.095 0.321 2.171 0.457 3.636 0.123 RESID 230 (V): -6.243 0.288 1.173 -0.021 0.317 -0.261 RESID 231 (S): -1.009 -0.573 0.177 1.564 -1.266 0.449 RESID 232 (F): -7.297 0.140 -2.062 0.090 1.454 -1.615 RESID 233 (G): -5.010 ----- -0.405 0.166 ----- 0.634 RESID 234 (E): 0.460 -0.691 1.076 0.999 -1.460 -0.092 RESID 235 (M): 1.054 -0.084 -0.016 -1.320 0.339 -0.269 RESID 236 (V): ----- 0.286 ----- -1.139 0.040 ----- RESID 237 (A): -28.938 -0.007 0.154 -0.782 -1.520 0.007 RESID 238 (C): 1.988 -0.510 2.244 2.216 3.173 0.006 RESID 239 (D): 1.458 0.067 1.217 2.081 0.375 0.560 RESID 240 (G): 10.506 ----- ----- 0.401 ----- 2.485 RESID 241 (P): ----- 0.043 0.517 0.373 -0.225 ----- RESID 242 (N): -0.956 0.179 0.842 -1.127 0.632 0.804 RESID 243 (C): -0.973 -1.119 2.656 4.264 2.475 -1.497 RESID 244 (K): 1.913 -0.307 0.952 0.698 -0.154 0.065 RESID 245 (Y): 2.364 -0.082 1.153 2.880 3.735 -0.171 RESID 246 (E): -1.084 -0.247 -0.271 3.396 0.446 0.561 RESID 247 (W): 4.383 0.343 -0.861 -1.692 2.261 0.986 RESID 248 (F): -1.719 -0.085 1.702 -0.451 -1.422 0.283 RESID 249 (H): 5.407 -0.564 2.877 3.703 -1.872 0.097 RESID 250 (Y): 3.195 -0.209 1.468 -1.781 -1.734 -0.103 RESID 251 (D): -3.523 0.179 1.883 0.763 0.390 0.315 RESID 252 (C): 0.154 -0.258 -0.086 1.618 1.858 -0.743 RESID 253 (V): -8.100 0.465 -1.393 -1.930 -1.119 -0.472 RESID 254 (N): -0.614 -0.018 0.048 0.646 -0.794 -0.158 RESID 255 (L): -2.066 -0.089 -0.452 -0.589 1.821 -0.062 RESID 256 (K): -7.550 0.172 -0.586 -1.966 0.897 -0.219 RESID 257 (E): -1.855 0.132 ----- 0.230 0.252 -0.547 RESID 258 (P): ----- -0.330 ----- -0.807 -0.433 ----- RESID 259 (P): ----- -0.127 -0.780 -0.351 0.084 ----- RESID 260 (K): -1.614 0.171 -0.303 -1.780 -0.266 0.034 RESID 261 (G): 4.290 ----- 0.139 0.013 ----- 0.350 RESID 262 (T): -1.408 -0.051 0.365 -1.142 1.330 -0.141 RESID 263 (W): -2.893 -0.550 -1.782 3.205 -0.100 0.457 RESID 264 (Y): -5.354 0.671 -1.823 -3.089 4.374 -1.437 RESID 265 (C): 2.534 0.073 ----- 1.879 2.407 1.207 RESID 266 (P): ----- 0.224 0.087 -1.028 0.716 ----- RESID 267 (E): -0.360 0.138 -1.045 -0.248 3.482 -0.589 RESID 268 (C): 5.310 -0.354 -0.306 0.770 4.561 0.416 RESID 269 (K): -0.413 -0.461 -1.923 -0.832 -0.760 0.047 RESID 270 (I): 4.325 0.083 ----- -2.143 -0.212 -0.558 DATA CS_STAT_INFO N RMS: 5.842 ppm Count: 43 Average Difference: 1.034 +/- 5.818 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 51 Average Difference: 0.063 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 42 Average Difference: -0.299 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 1.684 ppm Count: 48 Average Difference: -0.133 +/- 1.696 ppm DATA CS_STAT_INFO CB RMS: 1.796 ppm Count: 45 Average Difference: -0.697 +/- 1.674 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 43 Average Difference: 0.022 +/- 0.733 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 126.664 -3.076 RESID 223 (L): HA 4.037 4.037 4.403 -0.366 RESID 223 (L): C 175.379 175.379 173.999 1.380 RESID 223 (L): CA 53.419 53.419 55.337 -1.918 RESID 223 (L): CB 42.760 42.760 43.413 -0.654 RESID 223 (L): H 7.948 7.948 7.560 0.388 RESID 224 (Y): N 120.500 120.500 123.286 -2.786 RESID 224 (Y): HA 4.859 4.859 4.781 0.078 RESID 224 (Y): C 174.240 174.240 174.091 0.149 RESID 224 (Y): CA 57.122 57.122 57.441 -0.319 RESID 224 (Y): CB 42.671 42.671 40.918 1.753 RESID 224 (Y): H 8.325 8.325 8.180 0.145 RESID 225 (C): N 115.156 115.156 121.635 -6.479 RESID 225 (C): HA 3.217 3.217 4.669 -1.452 RESID 225 (C): C 174.113 174.113 174.522 -0.409 RESID 225 (C): CA 60.082 60.082 58.190 1.892 RESID 225 (C): CB 29.992 29.992 30.122 -0.130 RESID 225 (C): H 7.140 7.140 8.652 -1.512 RESID 226 (F): N 125.237 125.237 123.761 1.476 RESID 226 (F): HA 3.771 3.771 4.179 -0.408 RESID 226 (F): C 178.315 178.315 176.394 1.921 RESID 226 (F): CA 59.592 59.592 61.375 -1.783 RESID 226 (F): CB 38.649 38.649 39.350 -0.701 RESID 226 (F): H 8.041 8.041 9.075 -1.034 RESID 227 (C): N 117.426 117.426 115.548 1.878 RESID 227 (C): HA 4.493 4.493 4.537 -0.044 RESID 227 (C): C 174.749 174.749 174.771 -0.022 RESID 227 (C): CA 59.028 59.028 58.830 0.198 RESID 227 (C): CB 29.453 29.453 27.580 1.873 RESID 227 (C): H 7.298 7.298 8.466 -1.168 RESID 228 (Q): N 119.767 119.767 118.346 1.421 RESID 228 (Q): HA 3.901 3.901 4.014 -0.113 RESID 228 (Q): C 173.816 173.816 174.798 -0.982 RESID 228 (Q): CA 55.861 55.861 56.939 -1.078 RESID 228 (Q): CB 27.155 27.155 26.366 0.789 RESID 228 (Q): H 7.641 7.641 8.032 -0.391 RESID 229 (R): N 118.142 118.142 119.874 -1.732 RESID 229 (R): HA 4.874 4.874 4.537 0.337 RESID 229 (R): C 176.249 176.249 173.941 2.308 RESID 229 (R): CA 55.006 55.006 54.552 0.454 RESID 229 (R): CB 36.452 36.452 32.942 3.510 RESID 229 (R): H 7.989 7.989 8.079 -0.090 RESID 230 (V): N 112.689 112.689 120.189 -7.500 RESID 230 (V): HA 4.540 4.540 4.146 0.394 RESID 230 (V): C 176.016 176.016 176.269 -0.253 RESID 230 (V): CA 61.340 61.340 61.464 -0.124 RESID 230 (V): CB 32.878 32.878 32.438 0.440 RESID 230 (V): H 7.898 7.898 8.230 -0.332 RESID 231 (S): N 114.642 114.642 118.615 -3.973 RESID 231 (S): HA 4.001 4.001 4.333 -0.332 RESID 231 (S): C 174.254 174.254 173.884 0.370 RESID 231 (S): CA 59.148 59.148 57.680 1.468 RESID 231 (S): CB 63.231 63.231 62.489 0.742 RESID 231 (S): H 8.652 8.652 8.529 0.123 RESID 232 (F): N 119.930 119.930 123.896 -3.966 RESID 232 (F): HA 4.607 4.607 4.231 0.376 RESID 232 (F): C 174.431 174.431 175.814 -1.383 RESID 232 (F): CA 57.609 57.609 58.537 -0.928 RESID 232 (F): CB 39.959 39.959 38.945 1.014 RESID 232 (F): H 7.301 7.301 7.697 -0.396 RESID 233 (G): N 108.767 108.767 114.379 -5.612 RESID 233 (G): C 173.193 173.193 173.152 0.041 RESID 233 (G): CA 45.619 45.619 44.688 0.931 RESID 233 (G): H 8.615 8.615 8.264 0.351 RESID 234 (E): N 121.866 121.866 119.442 2.424 RESID 234 (E): HA 3.964 3.964 4.346 -0.382 RESID 234 (E): C 176.178 176.178 174.617 1.561 RESID 234 (E): CA 56.180 56.180 54.846 1.334 RESID 234 (E): CB 27.966 27.966 32.646 -4.680 RESID 234 (E): H 8.209 8.209 7.608 0.601 RESID 235 (M): N 122.508 122.508 117.896 4.612 RESID 235 (M): HA 5.404 5.404 4.975 0.429 RESID 235 (M): C 174.696 174.696 173.512 1.184 RESID 235 (M): CA 53.308 53.308 54.374 -1.066 RESID 235 (M): CB 35.941 35.941 35.940 0.001 RESID 235 (M): H 8.216 8.216 7.660 0.556 RESID 236 (V): HA 4.664 4.664 4.441 0.223 RESID 236 (V): CA 58.706 58.706 61.006 -2.300 RESID 236 (V): CB 35.196 35.196 35.788 -0.592 RESID 237 (A): N 101.053 101.053 129.777 -28.724 RESID 237 (A): HA 4.482 4.482 4.558 -0.076 RESID 237 (A): C 176.645 176.645 176.290 0.355 RESID 237 (A): CA 49.899 49.899 50.091 -0.192 RESID 237 (A): CB 17.978 17.978 20.007 -2.029 RESID 237 (A): H 7.980 7.980 8.015 -0.035 RESID 238 (C): N 123.507 123.507 123.857 -0.350 RESID 238 (C): HA 4.704 4.704 5.059 -0.355 RESID 238 (C): C 176.963 176.963 174.853 2.110 RESID 238 (C): CA 59.436 59.436 58.050 1.386 RESID 238 (C): CB 33.071 33.071 27.712 5.359 RESID 238 (C): H 8.236 8.236 8.604 -0.368 RESID 239 (D): N 128.517 128.517 129.210 -0.693 RESID 239 (D): HA 4.683 4.683 4.355 0.328 RESID 239 (D): C 176.136 176.136 175.157 0.979 RESID 239 (D): CA 56.231 56.231 54.244 1.987 RESID 239 (D): CB 41.347 41.347 40.916 0.431 RESID 239 (D): H 8.884 8.884 8.043 0.841 RESID 240 (G): N 119.962 119.962 111.709 8.253 RESID 240 (G): CA 43.383 43.383 43.326 0.057 RESID 240 (G): H 10.294 10.294 7.418 2.876 RESID 241 (P): HA 4.346 4.346 4.288 0.058 RESID 241 (P): C 177.128 177.128 176.526 0.602 RESID 241 (P): CA 64.238 64.238 63.704 0.534 RESID 241 (P): CB 32.150 32.150 32.198 -0.048 RESID 242 (N): N 117.169 117.169 118.226 -1.057 RESID 242 (N): HA 4.895 4.895 4.837 0.058 RESID 242 (N): C 174.339 174.339 174.056 0.283 RESID 242 (N): CA 51.697 51.697 52.413 -0.716 RESID 242 (N): CB 39.282 39.282 38.155 1.127 RESID 242 (N): H 8.817 8.817 8.556 0.261 RESID 243 (C): N 123.449 123.449 121.752 1.697 RESID 243 (C): HA 3.558 3.558 4.726 -1.168 RESID 243 (C): C 177.191 177.191 175.276 1.915 RESID 243 (C): CA 63.177 63.177 58.815 4.362 RESID 243 (C): CB 30.857 30.857 28.800 2.057 RESID 243 (C): H 7.180 7.180 8.626 -1.446 RESID 244 (K): N 128.071 128.071 126.148 1.923 RESID 244 (K): HA 3.892 3.892 3.914 -0.022 RESID 244 (K): C 177.282 177.282 176.318 0.964 RESID 244 (K): CA 58.476 58.476 57.965 0.511 RESID 244 (K): CB 32.525 32.525 32.574 -0.049 RESID 244 (K): H 8.599 8.599 8.456 0.143 RESID 245 (Y): N 118.447 118.447 116.090 2.357 RESID 245 (Y): HA 4.717 4.717 4.454 0.263 RESID 245 (Y): C 177.944 177.944 176.563 1.381 RESID 245 (Y): CA 58.352 58.352 57.668 0.684 RESID 245 (Y): CB 40.137 40.137 36.973 3.164 RESID 245 (Y): H 8.000 8.000 8.511 -0.511 RESID 246 (E): N 118.160 118.160 119.495 -1.335 RESID 246 (E): HA 3.808 3.808 4.136 -0.328 RESID 246 (E): C 175.841 175.841 176.893 -1.052 RESID 246 (E): CA 63.429 63.429 58.261 5.168 RESID 246 (E): CB 30.123 30.123 29.284 0.839 RESID 246 (E): H 8.893 8.893 7.331 1.562 RESID 247 (W): N 122.482 122.482 120.240 2.242 RESID 247 (W): HA 5.290 5.290 4.523 0.767 RESID 247 (W): C 174.811 174.811 174.906 -0.095 RESID 247 (W): CA 55.906 55.906 59.037 -3.131 RESID 247 (W): CB 32.992 32.992 29.900 3.092 RESID 247 (W): H 8.858 8.858 7.794 1.064 RESID 248 (F): N 116.496 116.496 119.182 -2.686 RESID 248 (F): HA 4.657 4.657 4.642 0.015 RESID 248 (F): C 176.072 176.072 173.813 2.259 RESID 248 (F): CA 56.114 56.114 56.664 -0.550 RESID 248 (F): CB 42.586 42.586 43.257 -0.671 RESID 248 (F): H 9.214 9.214 8.654 0.560 RESID 249 (H): N 121.988 121.988 117.001 4.987 RESID 249 (H): HA 4.801 4.801 4.756 0.045 RESID 249 (H): C 178.067 178.067 174.805 3.262 RESID 249 (H): CA 57.861 57.861 54.095 3.766 RESID 249 (H): CB 30.169 30.169 32.082 -1.913 RESID 249 (H): H 8.425 8.425 8.099 0.326 RESID 250 (Y): N 125.011 125.011 122.043 2.968 RESID 250 (Y): HA 3.881 3.881 4.025 -0.144 RESID 250 (Y): C 178.897 178.897 177.698 1.199 RESID 250 (Y): CA 61.305 61.305 60.859 0.446 RESID 250 (Y): CB 36.633 36.633 38.005 -1.373 RESID 250 (Y): H 8.506 8.506 8.732 -0.226 RESID 251 (D): N 114.145 114.145 118.593 -4.448 RESID 251 (D): HA 4.615 4.615 4.461 0.154 RESID 251 (D): C 179.220 179.220 178.238 0.982 RESID 251 (D): CA 57.333 57.333 57.252 0.081 RESID 251 (D): CB 40.576 40.576 40.871 -0.295 RESID 251 (D): H 9.037 9.037 8.394 0.643 RESID 252 (C): N 118.455 118.455 117.085 1.370 RESID 252 (C): HA 4.220 4.220 4.436 -0.216 RESID 252 (C): C 176.843 176.843 176.242 0.601 RESID 252 (C): CA 62.814 62.814 60.815 1.999 RESID 252 (C): CB 29.902 29.902 27.294 2.607 RESID 252 (C): H 7.340 7.340 8.012 -0.672 RESID 253 (V): N 106.597 106.597 114.451 -7.854 RESID 253 (V): HA 4.723 4.723 4.378 0.345 RESID 253 (V): C 174.240 174.240 175.398 -1.158 RESID 253 (V): CA 60.181 60.181 61.994 -1.813 RESID 253 (V): CB 31.314 31.314 32.571 -1.257 RESID 253 (V): H 7.204 7.204 7.467 -0.263 RESID 254 (N): N 116.291 116.291 115.295 0.996 RESID 254 (N): HA 4.378 4.378 4.403 -0.025 RESID 254 (N): C 174.226 174.226 174.539 -0.313 RESID 254 (N): CA 54.582 54.582 54.272 0.310 RESID 254 (N): CB 37.360 37.360 36.660 0.700 RESID 254 (N): H 7.689 7.689 7.828 -0.139 RESID 255 (L): N 118.583 118.583 119.830 -1.247 RESID 255 (L): HA 4.398 4.398 4.194 0.204 RESID 255 (L): C 177.013 177.013 176.690 0.323 RESID 255 (L): CA 54.242 54.242 55.562 -1.319 RESID 255 (L): CB 44.055 44.055 41.508 2.546 RESID 255 (L): H 7.964 7.964 7.820 0.144 RESID 256 (K): N 119.435 119.435 121.355 -1.920 RESID 256 (K): HA 4.426 4.426 4.293 0.133 RESID 256 (K): C 175.527 175.527 175.760 -0.233 RESID 256 (K): CA 55.595 55.595 56.403 -0.808 RESID 256 (K): CB 34.121 34.121 32.709 1.412 RESID 256 (K): H 8.724 8.724 8.509 0.215 RESID 257 (E): N 117.177 117.177 117.706 -0.529 RESID 257 (E): HA 4.803 4.803 4.385 0.418 RESID 257 (E): CA 53.258 53.258 53.282 -0.024 RESID 257 (E): CB 30.332 30.332 29.929 0.403 RESID 257 (E): H 7.457 7.457 7.380 0.077 RESID 258 (P): HA 4.474 4.474 4.432 0.042 RESID 258 (P): CA 61.331 61.331 61.965 -0.634 RESID 258 (P): CB 30.980 30.980 31.175 -0.195 RESID 259 (P): HA 4.325 4.325 4.554 -0.229 RESID 259 (P): C 176.772 176.772 176.166 0.606 RESID 259 (P): CA 62.673 62.673 63.091 -0.418 RESID 259 (P): CB 32.154 32.154 32.341 -0.187 RESID 260 (K): N 122.454 122.454 120.767 1.687 RESID 260 (K): HA 4.299 4.299 4.570 -0.271 RESID 260 (K): C 176.730 176.730 176.546 0.184 RESID 260 (K): CA 56.086 56.086 56.379 -0.293 RESID 260 (K): CB 32.547 32.547 32.888 -0.341 RESID 260 (K): H 8.582 8.582 8.866 -0.284 RESID 261 (G): N 110.981 110.981 109.438 1.543 RESID 261 (G): C 173.420 173.420 172.914 0.506 RESID 261 (G): CA 44.793 44.793 44.598 0.195 RESID 261 (G): H 8.033 8.033 7.861 0.172 RESID 262 (T): N 116.671 116.671 115.068 1.603 RESID 262 (T): HA 4.167 4.167 4.233 -0.066 RESID 262 (T): C 173.978 173.978 173.832 0.146 RESID 262 (T): CA 62.105 62.105 61.981 0.124 RESID 262 (T): CB 70.480 70.480 69.178 1.302 RESID 262 (T): H 7.999 7.999 8.263 -0.264 RESID 263 (W): N 127.611 127.611 128.606 -0.995 RESID 263 (W): HA 4.316 4.316 4.799 -0.483 RESID 263 (W): C 172.019 172.019 174.022 -2.003 RESID 263 (W): CA 59.469 59.469 56.992 2.477 RESID 263 (W): CB 31.310 31.310 31.282 0.028 RESID 263 (W): H 9.193 9.193 8.357 0.836 RESID 264 (Y): N 123.004 123.004 126.141 -3.137 RESID 264 (Y): HA 5.058 5.058 4.591 0.467 RESID 264 (Y): C 173.605 173.605 175.218 -1.613 RESID 264 (Y): CA 54.381 54.381 56.237 -1.857 RESID 264 (Y): CB 41.766 41.766 39.183 2.583 RESID 264 (Y): H 6.701 6.701 7.652 -0.951 RESID 265 (C): N 126.052 126.052 123.249 2.803 RESID 265 (C): HA 3.652 3.652 4.080 -0.428 RESID 265 (C): CA 57.264 57.264 55.405 1.859 RESID 265 (C): CB 29.034 29.034 27.281 1.753 RESID 265 (C): H 9.180 9.180 8.331 0.849 RESID 266 (P): HA 4.031 4.031 3.972 0.059 RESID 266 (P): C 178.125 178.125 178.387 -0.262 RESID 266 (P): CA 65.305 65.305 65.550 -0.245 RESID 266 (P): CB 32.255 32.255 31.592 0.663 RESID 267 (E): N 116.083 116.083 118.350 -2.267 RESID 267 (E): HA 4.230 4.230 4.067 0.163 RESID 267 (E): C 178.032 178.032 178.205 -0.173 RESID 267 (E): CA 58.372 58.372 59.037 -0.665 RESID 267 (E): CB 31.390 31.390 29.208 2.182 RESID 267 (E): H 8.123 8.123 8.490 -0.367 RESID 268 (C): N 123.034 123.034 116.437 6.597 RESID 268 (C): HA 3.961 3.961 4.534 -0.573 RESID 268 (C): C 175.782 175.782 176.613 -0.831 RESID 268 (C): CA 62.290 62.290 60.696 1.594 RESID 268 (C): CB 30.916 30.916 27.660 3.256 RESID 268 (C): H 8.259 8.259 8.072 0.187 RESID 269 (K): N 118.837 118.837 120.270 -1.433 RESID 269 (K): HA 3.546 3.546 4.160 -0.614 RESID 269 (K): C 175.457 175.457 177.458 -2.001 RESID 269 (K): CA 57.066 57.066 58.760 -1.694 RESID 269 (K): CB 32.513 32.513 33.050 -0.536 RESID 269 (K): H 7.513 7.513 7.833 -0.320 RESID 270 (I): N 122.501 122.501 118.439 4.062 RESID 270 (I): HA 3.998 3.998 4.029 -0.031 RESID 270 (I): CA 61.024 61.024 62.109 -1.085 RESID 270 (I): CB 38.645 38.645 39.101 -0.456 RESID 270 (I): H 7.508 7.508 7.553 -0.045 N HA C CA CB H RESID 224 (Y): -2.786 0.078 0.149 -0.319 1.753 0.145 RESID 225 (C): -6.479 -1.452 -0.409 1.892 -0.130 -1.512 RESID 226 (F): 1.476 -0.408 1.921 -1.783 -0.701 -1.034 RESID 227 (C): 1.878 -0.044 -0.022 0.198 1.873 -1.168 RESID 228 (Q): 1.421 -0.113 -0.982 -1.078 0.789 -0.391 RESID 229 (R): -1.732 0.337 2.308 0.454 3.510 -0.090 RESID 230 (V): -7.500 0.394 -0.253 -0.124 0.440 -0.332 RESID 231 (S): -3.973 -0.332 0.370 1.468 0.742 0.123 RESID 232 (F): -3.966 0.376 -1.383 -0.928 1.014 -0.396 RESID 233 (G): -5.612 ----- 0.041 0.931 ----- 0.351 RESID 234 (E): 2.424 -0.382 1.561 1.334 -4.680 0.601 RESID 235 (M): 4.612 0.429 1.184 -1.066 0.001 0.556 RESID 236 (V): ----- 0.223 ----- -2.300 -0.592 ----- RESID 237 (A): -28.724 -0.076 0.355 -0.192 -2.029 -0.035 RESID 238 (C): -0.350 -0.355 2.110 1.386 5.359 -0.368 RESID 239 (D): -0.693 0.328 0.979 1.987 0.431 0.841 RESID 240 (G): 8.253 ----- ----- 0.057 ----- 2.876 RESID 241 (P): ----- 0.058 0.602 0.534 -0.048 ----- RESID 242 (N): -1.057 0.058 0.283 -0.716 1.127 0.261 RESID 243 (C): 1.697 -1.168 1.915 4.362 2.057 -1.446 RESID 244 (K): 1.923 -0.022 0.964 0.511 -0.049 0.143 RESID 245 (Y): 2.357 0.263 1.381 0.684 3.164 -0.511 RESID 246 (E): -1.335 -0.328 -1.052 5.168 0.839 1.562 RESID 247 (W): 2.242 0.767 -0.095 -3.131 3.092 1.064 RESID 248 (F): -2.686 0.015 2.259 -0.550 -0.671 0.560 RESID 249 (H): 4.987 0.045 3.262 3.766 -1.913 0.326 RESID 250 (Y): 2.968 -0.144 1.199 0.446 -1.373 -0.226 RESID 251 (D): -4.448 0.154 0.982 0.081 -0.295 0.643 RESID 252 (C): 1.370 -0.216 0.601 1.999 2.607 -0.672 RESID 253 (V): -7.854 0.345 -1.158 -1.813 -1.257 -0.263 RESID 254 (N): 0.996 -0.025 -0.313 0.310 0.700 -0.139 RESID 255 (L): -1.247 0.204 0.323 -1.319 2.546 0.144 RESID 256 (K): -1.920 0.133 -0.233 -0.808 1.412 0.215 RESID 257 (E): -0.529 0.418 ----- -0.024 0.403 0.077 RESID 258 (P): ----- 0.042 ----- -0.634 -0.195 ----- RESID 259 (P): ----- -0.229 0.606 -0.418 -0.187 ----- RESID 260 (K): 1.687 -0.271 0.184 -0.293 -0.341 -0.284 RESID 261 (G): 1.543 ----- 0.506 0.195 ----- 0.172 RESID 262 (T): 1.603 -0.066 0.146 0.124 1.302 -0.264 RESID 263 (W): -0.995 -0.483 -2.003 2.477 0.028 0.836 RESID 264 (Y): -3.137 0.467 -1.613 -1.857 2.583 -0.951 RESID 265 (C): 2.803 -0.428 ----- 1.859 1.753 0.849 RESID 266 (P): ----- 0.059 -0.262 -0.245 0.663 ----- RESID 267 (E): -2.267 0.163 -0.173 -0.665 2.182 -0.367 RESID 268 (C): 6.597 -0.573 -0.831 1.594 3.256 0.187 RESID 269 (K): -1.433 -0.614 -2.001 -1.694 -0.536 -0.320 RESID 270 (I): 4.062 -0.031 ----- -1.085 -0.456 -0.045 DATA CS_STAT_INFO N RMS: 5.613 ppm Count: 43 Average Difference: 0.858 +/- 5.612 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 51 Average Difference: 0.034 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.233 ppm Count: 42 Average Difference: -0.352 +/- 1.196 ppm DATA CS_STAT_INFO CA RMS: 1.660 ppm Count: 48 Average Difference: -0.185 +/- 1.668 ppm DATA CS_STAT_INFO CB RMS: 1.855 ppm Count: 45 Average Difference: -0.656 +/- 1.754 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 43 Average Difference: -0.049 +/- 0.778 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 128.129 -4.541 RESID 223 (L): HA 4.037 4.037 4.428 -0.391 RESID 223 (L): C 175.379 175.379 174.558 0.821 RESID 223 (L): CA 53.419 53.419 54.144 -0.725 RESID 223 (L): CB 42.760 42.760 41.776 0.984 RESID 223 (L): H 7.948 7.948 8.082 -0.134 RESID 224 (Y): N 120.500 120.500 123.939 -3.439 RESID 224 (Y): HA 4.859 4.859 4.904 -0.045 RESID 224 (Y): C 174.240 174.240 174.499 -0.259 RESID 224 (Y): CA 57.122 57.122 57.293 -0.171 RESID 224 (Y): CB 42.671 42.671 41.075 1.596 RESID 224 (Y): H 8.325 8.325 7.835 0.490 RESID 225 (C): N 115.156 115.156 122.111 -6.955 RESID 225 (C): HA 3.217 3.217 4.341 -1.124 RESID 225 (C): C 174.113 174.113 173.401 0.712 RESID 225 (C): CA 60.082 60.082 58.343 1.739 RESID 225 (C): CB 29.992 29.992 30.223 -0.231 RESID 225 (C): H 7.140 7.140 8.778 -1.638 RESID 226 (F): N 125.237 125.237 122.240 2.997 RESID 226 (F): HA 3.771 3.771 4.286 -0.515 RESID 226 (F): C 178.315 178.315 176.357 1.958 RESID 226 (F): CA 59.592 59.592 60.626 -1.034 RESID 226 (F): CB 38.649 38.649 39.430 -0.781 RESID 226 (F): H 8.041 8.041 8.886 -0.845 RESID 227 (C): N 117.426 117.426 116.837 0.589 RESID 227 (C): HA 4.493 4.493 4.686 -0.193 RESID 227 (C): C 174.749 174.749 174.662 0.087 RESID 227 (C): CA 59.028 59.028 58.138 0.890 RESID 227 (C): CB 29.453 29.453 28.269 1.184 RESID 227 (C): H 7.298 7.298 8.020 -0.722 RESID 228 (Q): N 119.767 119.767 118.460 1.307 RESID 228 (Q): HA 3.901 3.901 4.206 -0.305 RESID 228 (Q): C 173.816 173.816 174.485 -0.669 RESID 228 (Q): CA 55.861 55.861 57.254 -1.393 RESID 228 (Q): CB 27.155 27.155 26.509 0.646 RESID 228 (Q): H 7.641 7.641 8.512 -0.871 RESID 229 (R): N 118.142 118.142 121.282 -3.140 RESID 229 (R): HA 4.874 4.874 4.648 0.226 RESID 229 (R): C 176.249 176.249 174.618 1.631 RESID 229 (R): CA 55.006 55.006 54.404 0.602 RESID 229 (R): CB 36.452 36.452 33.473 2.979 RESID 229 (R): H 7.989 7.989 8.062 -0.073 RESID 230 (V): N 112.689 112.689 120.827 -8.138 RESID 230 (V): HA 4.540 4.540 4.177 0.363 RESID 230 (V): C 176.016 176.016 175.521 0.495 RESID 230 (V): CA 61.340 61.340 62.547 -1.207 RESID 230 (V): CB 32.878 32.878 32.687 0.191 RESID 230 (V): H 7.898 7.898 8.467 -0.569 RESID 231 (S): N 114.642 114.642 120.909 -6.267 RESID 231 (S): HA 4.001 4.001 4.751 -0.750 RESID 231 (S): C 174.254 174.254 173.394 0.860 RESID 231 (S): CA 59.148 59.148 58.217 0.931 RESID 231 (S): CB 63.231 63.231 64.400 -1.169 RESID 231 (S): H 8.652 8.652 8.477 0.175 RESID 232 (F): N 119.930 119.930 121.810 -1.880 RESID 232 (F): HA 4.607 4.607 4.877 -0.270 RESID 232 (F): C 174.431 174.431 176.213 -1.782 RESID 232 (F): CA 57.609 57.609 57.257 0.352 RESID 232 (F): CB 39.959 39.959 39.906 0.053 RESID 232 (F): H 7.301 7.301 8.038 -0.737 RESID 233 (G): N 108.767 108.767 110.580 -1.813 RESID 233 (G): C 173.193 173.193 173.469 -0.276 RESID 233 (G): CA 45.619 45.619 45.290 0.329 RESID 233 (G): H 8.615 8.615 8.801 -0.186 RESID 234 (E): N 121.866 121.866 118.635 3.231 RESID 234 (E): HA 3.964 3.964 4.539 -0.575 RESID 234 (E): C 176.178 176.178 174.837 1.341 RESID 234 (E): CA 56.180 56.180 55.279 0.901 RESID 234 (E): CB 27.966 27.966 30.978 -3.012 RESID 234 (E): H 8.209 8.209 8.181 0.028 RESID 235 (M): N 122.508 122.508 124.409 -1.901 RESID 235 (M): HA 5.404 5.404 5.177 0.227 RESID 235 (M): C 174.696 174.696 174.513 0.183 RESID 235 (M): CA 53.308 53.308 54.412 -1.104 RESID 235 (M): CB 35.941 35.941 35.214 0.727 RESID 235 (M): H 8.216 8.216 8.695 -0.479 RESID 236 (V): HA 4.664 4.664 4.231 0.433 RESID 236 (V): CA 58.706 58.706 58.890 -0.184 RESID 236 (V): CB 35.196 35.196 34.023 1.173 RESID 237 (A): N 101.053 101.053 129.879 -28.826 RESID 237 (A): HA 4.482 4.482 4.136 0.346 RESID 237 (A): C 176.645 176.645 175.646 0.999 RESID 237 (A): CA 49.899 49.899 50.431 -0.532 RESID 237 (A): CB 17.978 17.978 20.257 -2.279 RESID 237 (A): H 7.980 7.980 8.112 -0.132 RESID 238 (C): N 123.507 123.507 120.360 3.147 RESID 238 (C): HA 4.704 4.704 5.221 -0.517 RESID 238 (C): C 176.963 176.963 174.012 2.951 RESID 238 (C): CA 59.436 59.436 58.107 1.329 RESID 238 (C): CB 33.071 33.071 29.325 3.746 RESID 238 (C): H 8.236 8.236 8.237 -0.001 RESID 239 (D): N 128.517 128.517 129.841 -1.324 RESID 239 (D): HA 4.683 4.683 4.632 0.051 RESID 239 (D): C 176.136 176.136 175.454 0.682 RESID 239 (D): CA 56.231 56.231 54.916 1.315 RESID 239 (D): CB 41.347 41.347 41.202 0.145 RESID 239 (D): H 8.884 8.884 8.334 0.550 RESID 240 (G): N 119.962 119.962 110.186 9.776 RESID 240 (G): CA 43.383 43.383 42.978 0.405 RESID 240 (G): H 10.294 10.294 7.626 2.668 RESID 241 (P): HA 4.346 4.346 4.370 -0.024 RESID 241 (P): C 177.128 177.128 176.445 0.683 RESID 241 (P): CA 64.238 64.238 63.752 0.486 RESID 241 (P): CB 32.150 32.150 32.302 -0.152 RESID 242 (N): N 117.169 117.169 117.215 -0.046 RESID 242 (N): HA 4.895 4.895 4.710 0.185 RESID 242 (N): C 174.339 174.339 173.842 0.497 RESID 242 (N): CA 51.697 51.697 52.334 -0.637 RESID 242 (N): CB 39.282 39.282 39.395 -0.113 RESID 242 (N): H 8.817 8.817 8.101 0.716 RESID 243 (C): N 123.449 123.449 123.582 -0.133 RESID 243 (C): HA 3.558 3.558 4.734 -1.176 RESID 243 (C): C 177.191 177.191 174.914 2.277 RESID 243 (C): CA 63.177 63.177 58.927 4.250 RESID 243 (C): CB 30.857 30.857 28.002 2.855 RESID 243 (C): H 7.180 7.180 8.869 -1.689 RESID 244 (K): N 128.071 128.071 126.538 1.533 RESID 244 (K): HA 3.892 3.892 4.052 -0.160 RESID 244 (K): C 177.282 177.282 175.891 1.391 RESID 244 (K): CA 58.476 58.476 57.319 1.157 RESID 244 (K): CB 32.525 32.525 32.414 0.111 RESID 244 (K): H 8.599 8.599 8.206 0.393 RESID 245 (Y): N 118.447 118.447 118.285 0.162 RESID 245 (Y): HA 4.717 4.717 4.496 0.221 RESID 245 (Y): C 177.944 177.944 176.252 1.692 RESID 245 (Y): CA 58.352 58.352 56.393 1.959 RESID 245 (Y): CB 40.137 40.137 37.369 2.768 RESID 245 (Y): H 8.000 8.000 7.822 0.178 RESID 246 (E): N 118.160 118.160 118.733 -0.573 RESID 246 (E): HA 3.808 3.808 3.988 -0.180 RESID 246 (E): C 175.841 175.841 176.054 -0.213 RESID 246 (E): CA 63.429 63.429 58.475 4.954 RESID 246 (E): CB 30.123 30.123 29.312 0.811 RESID 246 (E): H 8.893 8.893 7.544 1.349 RESID 247 (W): N 122.482 122.482 118.793 3.689 RESID 247 (W): HA 5.290 5.290 5.123 0.167 RESID 247 (W): C 174.811 174.811 175.180 -0.369 RESID 247 (W): CA 55.906 55.906 56.837 -0.931 RESID 247 (W): CB 32.992 32.992 31.377 1.615 RESID 247 (W): H 8.858 8.858 7.477 1.381 RESID 248 (F): N 116.496 116.496 117.708 -1.212 RESID 248 (F): HA 4.657 4.657 4.836 -0.179 RESID 248 (F): C 176.072 176.072 174.283 1.789 RESID 248 (F): CA 56.114 56.114 56.181 -0.067 RESID 248 (F): CB 42.586 42.586 43.758 -1.172 RESID 248 (F): H 9.214 9.214 8.853 0.361 RESID 249 (H): N 121.988 121.988 118.150 3.838 RESID 249 (H): HA 4.801 4.801 5.098 -0.297 RESID 249 (H): C 178.067 178.067 175.501 2.566 RESID 249 (H): CA 57.861 57.861 54.047 3.814 RESID 249 (H): CB 30.169 30.169 31.377 -1.208 RESID 249 (H): H 8.425 8.425 8.109 0.316 RESID 250 (Y): N 125.011 125.011 123.124 1.887 RESID 250 (Y): HA 3.881 3.881 3.943 -0.062 RESID 250 (Y): C 178.897 178.897 177.833 1.064 RESID 250 (Y): CA 61.305 61.305 61.947 -0.642 RESID 250 (Y): CB 36.633 36.633 37.947 -1.314 RESID 250 (Y): H 8.506 8.506 9.056 -0.550 RESID 251 (D): N 114.145 114.145 119.369 -5.224 RESID 251 (D): HA 4.615 4.615 4.409 0.206 RESID 251 (D): C 179.220 179.220 177.865 1.355 RESID 251 (D): CA 57.333 57.333 57.156 0.177 RESID 251 (D): CB 40.576 40.576 40.899 -0.323 RESID 251 (D): H 9.037 9.037 8.304 0.733 RESID 252 (C): N 118.455 118.455 117.692 0.763 RESID 252 (C): HA 4.220 4.220 4.374 -0.154 RESID 252 (C): C 176.843 176.843 176.957 -0.114 RESID 252 (C): CA 62.814 62.814 61.368 1.446 RESID 252 (C): CB 29.902 29.902 27.338 2.563 RESID 252 (C): H 7.340 7.340 7.955 -0.615 RESID 253 (V): N 106.597 106.597 116.324 -9.727 RESID 253 (V): HA 4.723 4.723 3.997 0.726 RESID 253 (V): C 174.240 174.240 175.833 -1.593 RESID 253 (V): CA 60.181 60.181 63.588 -3.407 RESID 253 (V): CB 31.314 31.314 31.648 -0.335 RESID 253 (V): H 7.204 7.204 7.557 -0.353 RESID 254 (N): N 116.291 116.291 115.425 0.866 RESID 254 (N): HA 4.378 4.378 4.340 0.038 RESID 254 (N): C 174.226 174.226 173.933 0.293 RESID 254 (N): CA 54.582 54.582 53.967 0.615 RESID 254 (N): CB 37.360 37.360 36.637 0.723 RESID 254 (N): H 7.689 7.689 7.902 -0.213 RESID 255 (L): N 118.583 118.583 120.453 -1.870 RESID 255 (L): HA 4.398 4.398 4.549 -0.151 RESID 255 (L): C 177.013 177.013 176.968 0.045 RESID 255 (L): CA 54.242 54.242 53.988 0.254 RESID 255 (L): CB 44.055 44.055 42.120 1.935 RESID 255 (L): H 7.964 7.964 7.846 0.118 RESID 256 (K): N 119.435 119.435 126.322 -6.887 RESID 256 (K): HA 4.426 4.426 4.127 0.299 RESID 256 (K): C 175.527 175.527 176.137 -0.610 RESID 256 (K): CA 55.595 55.595 58.091 -2.496 RESID 256 (K): CB 34.121 34.121 32.815 1.306 RESID 256 (K): H 8.724 8.724 8.963 -0.239 RESID 257 (E): N 117.177 117.177 117.700 -0.523 RESID 257 (E): HA 4.803 4.803 4.665 0.138 RESID 257 (E): CA 53.258 53.258 53.207 0.051 RESID 257 (E): CB 30.332 30.332 31.158 -0.826 RESID 257 (E): H 7.457 7.457 7.969 -0.512 RESID 258 (P): HA 4.474 4.474 4.556 -0.082 RESID 258 (P): CA 61.331 61.331 62.122 -0.791 RESID 258 (P): CB 30.980 30.980 31.316 -0.336 RESID 259 (P): HA 4.325 4.325 4.489 -0.164 RESID 259 (P): C 176.772 176.772 176.896 -0.124 RESID 259 (P): CA 62.673 62.673 62.475 0.198 RESID 259 (P): CB 32.154 32.154 32.590 -0.436 RESID 260 (K): N 122.454 122.454 117.528 4.926 RESID 260 (K): HA 4.299 4.299 4.319 -0.020 RESID 260 (K): C 176.730 176.730 177.265 -0.535 RESID 260 (K): CA 56.086 56.086 56.657 -0.571 RESID 260 (K): CB 32.547 32.547 32.341 0.206 RESID 260 (K): H 8.582 8.582 8.542 0.040 RESID 261 (G): N 110.981 110.981 108.414 2.567 RESID 261 (G): C 173.420 173.420 173.153 0.267 RESID 261 (G): CA 44.793 44.793 44.771 0.022 RESID 261 (G): H 8.033 8.033 7.835 0.198 RESID 262 (T): N 116.671 116.671 114.288 2.383 RESID 262 (T): HA 4.167 4.167 3.974 0.193 RESID 262 (T): C 173.978 173.978 174.164 -0.186 RESID 262 (T): CA 62.105 62.105 62.337 -0.232 RESID 262 (T): CB 70.480 70.480 68.517 1.963 RESID 262 (T): H 7.999 7.999 8.037 -0.038 RESID 263 (W): N 127.611 127.611 128.626 -1.015 RESID 263 (W): HA 4.316 4.316 4.419 -0.103 RESID 263 (W): C 172.019 172.019 174.342 -2.323 RESID 263 (W): CA 59.469 59.469 57.784 1.685 RESID 263 (W): CB 31.310 31.310 30.139 1.171 RESID 263 (W): H 9.193 9.193 8.213 0.981 RESID 264 (Y): N 123.004 123.004 127.377 -4.373 RESID 264 (Y): HA 5.058 5.058 4.450 0.608 RESID 264 (Y): C 173.605 173.605 175.193 -1.588 RESID 264 (Y): CA 54.381 54.381 55.317 -0.936 RESID 264 (Y): CB 41.766 41.766 38.382 3.385 RESID 264 (Y): H 6.701 6.701 7.484 -0.783 RESID 265 (C): N 126.052 126.052 123.001 3.051 RESID 265 (C): HA 3.652 3.652 4.034 -0.382 RESID 265 (C): CA 57.264 57.264 55.286 1.978 RESID 265 (C): CB 29.034 29.034 27.652 1.382 RESID 265 (C): H 9.180 9.180 8.091 1.089 RESID 266 (P): HA 4.031 4.031 4.016 0.015 RESID 266 (P): C 178.125 178.125 178.555 -0.430 RESID 266 (P): CA 65.305 65.305 65.370 -0.065 RESID 266 (P): CB 32.255 32.255 31.562 0.693 RESID 267 (E): N 116.083 116.083 119.266 -3.183 RESID 267 (E): HA 4.230 4.230 4.032 0.198 RESID 267 (E): C 178.032 178.032 178.651 -0.619 RESID 267 (E): CA 58.372 58.372 59.404 -1.032 RESID 267 (E): CB 31.390 31.390 29.179 2.211 RESID 267 (E): H 8.123 8.123 8.228 -0.105 RESID 268 (C): N 123.034 123.034 115.814 7.220 RESID 268 (C): HA 3.961 3.961 4.609 -0.648 RESID 268 (C): C 175.782 175.782 176.749 -0.967 RESID 268 (C): CA 62.290 62.290 59.839 2.451 RESID 268 (C): CB 30.916 30.916 27.340 3.576 RESID 268 (C): H 8.259 8.259 7.820 0.439 RESID 269 (K): N 118.837 118.837 120.176 -1.339 RESID 269 (K): HA 3.546 3.546 3.932 -0.386 RESID 269 (K): C 175.457 175.457 177.438 -1.981 RESID 269 (K): CA 57.066 57.066 58.577 -1.510 RESID 269 (K): CB 32.513 32.513 32.332 0.181 RESID 269 (K): H 7.513 7.513 7.937 -0.424 RESID 270 (I): N 122.501 122.501 118.595 3.906 RESID 270 (I): HA 3.998 3.998 3.999 -0.001 RESID 270 (I): CA 61.024 61.024 62.670 -1.646 RESID 270 (I): CB 38.645 38.645 38.765 -0.120 RESID 270 (I): H 7.508 7.508 7.696 -0.188 N HA C CA CB H RESID 224 (Y): -3.439 -0.045 -0.259 -0.171 1.596 0.490 RESID 225 (C): -6.955 -1.124 0.712 1.739 -0.231 -1.638 RESID 226 (F): 2.997 -0.515 1.958 -1.034 -0.781 -0.845 RESID 227 (C): 0.589 -0.193 0.087 0.890 1.184 -0.722 RESID 228 (Q): 1.307 -0.305 -0.669 -1.393 0.646 -0.871 RESID 229 (R): -3.140 0.226 1.631 0.602 2.979 -0.073 RESID 230 (V): -8.138 0.363 0.495 -1.207 0.191 -0.569 RESID 231 (S): -6.267 -0.750 0.860 0.931 -1.169 0.175 RESID 232 (F): -1.880 -0.270 -1.782 0.352 0.053 -0.737 RESID 233 (G): -1.813 ----- -0.276 0.329 ----- -0.186 RESID 234 (E): 3.231 -0.575 1.341 0.901 -3.012 0.028 RESID 235 (M): -1.901 0.227 0.183 -1.104 0.727 -0.479 RESID 236 (V): ----- 0.433 ----- -0.184 1.173 ----- RESID 237 (A): -28.826 0.346 0.999 -0.532 -2.279 -0.132 RESID 238 (C): 3.147 -0.517 2.951 1.329 3.746 -0.001 RESID 239 (D): -1.324 0.051 0.682 1.315 0.145 0.550 RESID 240 (G): 9.776 ----- ----- 0.405 ----- 2.668 RESID 241 (P): ----- -0.024 0.683 0.486 -0.152 ----- RESID 242 (N): -0.046 0.185 0.497 -0.637 -0.113 0.716 RESID 243 (C): -0.133 -1.176 2.277 4.250 2.855 -1.689 RESID 244 (K): 1.533 -0.160 1.391 1.157 0.111 0.393 RESID 245 (Y): 0.162 0.221 1.692 1.959 2.768 0.178 RESID 246 (E): -0.573 -0.180 -0.213 4.954 0.811 1.349 RESID 247 (W): 3.689 0.167 -0.369 -0.931 1.615 1.381 RESID 248 (F): -1.212 -0.179 1.789 -0.067 -1.172 0.361 RESID 249 (H): 3.838 -0.297 2.566 3.814 -1.208 0.316 RESID 250 (Y): 1.887 -0.062 1.064 -0.642 -1.314 -0.550 RESID 251 (D): -5.224 0.206 1.355 0.177 -0.323 0.733 RESID 252 (C): 0.763 -0.154 -0.114 1.446 2.563 -0.615 RESID 253 (V): -9.727 0.726 -1.593 -3.407 -0.335 -0.353 RESID 254 (N): 0.866 0.038 0.293 0.615 0.723 -0.213 RESID 255 (L): -1.870 -0.151 0.045 0.254 1.935 0.118 RESID 256 (K): -6.887 0.299 -0.610 -2.496 1.306 -0.239 RESID 257 (E): -0.523 0.138 ----- 0.051 -0.826 -0.512 RESID 258 (P): ----- -0.082 ----- -0.791 -0.336 ----- RESID 259 (P): ----- -0.164 -0.124 0.198 -0.436 ----- RESID 260 (K): 4.926 -0.020 -0.535 -0.571 0.206 0.040 RESID 261 (G): 2.567 ----- 0.267 0.022 ----- 0.198 RESID 262 (T): 2.383 0.193 -0.186 -0.232 1.963 -0.038 RESID 263 (W): -1.015 -0.103 -2.323 1.685 1.171 0.981 RESID 264 (Y): -4.373 0.608 -1.588 -0.936 3.385 -0.783 RESID 265 (C): 3.051 -0.382 ----- 1.978 1.382 1.089 RESID 266 (P): ----- 0.015 -0.430 -0.065 0.693 ----- RESID 267 (E): -3.183 0.198 -0.619 -1.032 2.211 -0.105 RESID 268 (C): 7.220 -0.648 -0.967 2.451 3.576 0.439 RESID 269 (K): -1.339 -0.386 -1.981 -1.510 0.181 -0.424 RESID 270 (I): 3.906 -0.001 ----- -1.646 -0.120 -0.188 DATA CS_STAT_INFO N RMS: 5.950 ppm Count: 43 Average Difference: 1.081 +/- 5.920 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 51 Average Difference: 0.083 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.242 ppm Count: 42 Average Difference: -0.286 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.592 ppm Count: 48 Average Difference: -0.270 +/- 1.586 ppm DATA CS_STAT_INFO CB RMS: 1.638 ppm Count: 45 Average Difference: -0.646 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.777 ppm Count: 43 Average Difference: -0.002 +/- 0.787 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 127.072 -3.484 RESID 223 (L): HA 4.037 4.037 4.306 -0.269 RESID 223 (L): C 175.379 175.379 174.881 0.498 RESID 223 (L): CA 53.419 53.419 54.741 -1.322 RESID 223 (L): CB 42.760 42.760 41.227 1.533 RESID 223 (L): H 7.948 7.948 8.009 -0.061 RESID 224 (Y): N 120.500 120.500 125.829 -5.329 RESID 224 (Y): HA 4.859 4.859 5.011 -0.152 RESID 224 (Y): C 174.240 174.240 174.466 -0.226 RESID 224 (Y): CA 57.122 57.122 56.935 0.187 RESID 224 (Y): CB 42.671 42.671 41.110 1.561 RESID 224 (Y): H 8.325 8.325 7.819 0.506 RESID 225 (C): N 115.156 115.156 122.578 -7.422 RESID 225 (C): HA 3.217 3.217 3.966 -0.749 RESID 225 (C): C 174.113 174.113 173.091 1.022 RESID 225 (C): CA 60.082 60.082 58.047 2.035 RESID 225 (C): CB 29.992 29.992 29.592 0.400 RESID 225 (C): H 7.140 7.140 8.251 -1.111 RESID 226 (F): N 125.237 125.237 123.474 1.763 RESID 226 (F): HA 3.771 3.771 4.030 -0.259 RESID 226 (F): C 178.315 178.315 176.199 2.116 RESID 226 (F): CA 59.592 59.592 60.438 -0.846 RESID 226 (F): CB 38.649 38.649 39.405 -0.756 RESID 226 (F): H 8.041 8.041 8.665 -0.624 RESID 227 (C): N 117.426 117.426 115.988 1.438 RESID 227 (C): HA 4.493 4.493 4.464 0.029 RESID 227 (C): C 174.749 174.749 174.474 0.275 RESID 227 (C): CA 59.028 59.028 58.511 0.517 RESID 227 (C): CB 29.453 29.453 27.915 1.538 RESID 227 (C): H 7.298 7.298 7.926 -0.628 RESID 228 (Q): N 119.767 119.767 119.402 0.365 RESID 228 (Q): HA 3.901 3.901 3.933 -0.032 RESID 228 (Q): C 173.816 173.816 174.780 -0.964 RESID 228 (Q): CA 55.861 55.861 56.906 -1.045 RESID 228 (Q): CB 27.155 27.155 26.907 0.248 RESID 228 (Q): H 7.641 7.641 7.870 -0.229 RESID 229 (R): N 118.142 118.142 120.671 -2.529 RESID 229 (R): HA 4.874 4.874 4.641 0.233 RESID 229 (R): C 176.249 176.249 174.346 1.903 RESID 229 (R): CA 55.006 55.006 54.638 0.368 RESID 229 (R): CB 36.452 36.452 33.129 3.323 RESID 229 (R): H 7.989 7.989 8.255 -0.266 RESID 230 (V): N 112.689 112.689 119.956 -7.267 RESID 230 (V): HA 4.540 4.540 4.267 0.273 RESID 230 (V): C 176.016 176.016 174.897 1.119 RESID 230 (V): CA 61.340 61.340 61.704 -0.364 RESID 230 (V): CB 32.878 32.878 32.807 0.071 RESID 230 (V): H 7.898 7.898 8.258 -0.360 RESID 231 (S): N 114.642 114.642 118.752 -4.110 RESID 231 (S): HA 4.001 4.001 4.524 -0.523 RESID 231 (S): C 174.254 174.254 174.216 0.038 RESID 231 (S): CA 59.148 59.148 57.685 1.463 RESID 231 (S): CB 63.231 63.231 63.490 -0.259 RESID 231 (S): H 8.652 8.652 8.348 0.304 RESID 232 (F): N 119.930 119.930 128.207 -8.277 RESID 232 (F): HA 4.607 4.607 4.334 0.273 RESID 232 (F): C 174.431 174.431 176.453 -2.022 RESID 232 (F): CA 57.609 57.609 57.102 0.507 RESID 232 (F): CB 39.959 39.959 38.135 1.824 RESID 232 (F): H 7.301 7.301 8.957 -1.656 RESID 233 (G): N 108.767 108.767 112.191 -3.424 RESID 233 (G): C 173.193 173.193 173.605 -0.412 RESID 233 (G): CA 45.619 45.619 45.192 0.427 RESID 233 (G): H 8.615 8.615 8.172 0.443 RESID 234 (E): N 121.866 121.866 121.818 0.048 RESID 234 (E): HA 3.964 3.964 4.689 -0.725 RESID 234 (E): C 176.178 176.178 175.223 0.955 RESID 234 (E): CA 56.180 56.180 55.538 0.642 RESID 234 (E): CB 27.966 27.966 30.188 -2.222 RESID 234 (E): H 8.209 8.209 8.327 -0.118 RESID 235 (M): N 122.508 122.508 124.264 -1.756 RESID 235 (M): HA 5.404 5.404 5.269 0.135 RESID 235 (M): C 174.696 174.696 175.383 -0.687 RESID 235 (M): CA 53.308 53.308 54.438 -1.130 RESID 235 (M): CB 35.941 35.941 34.480 1.461 RESID 235 (M): H 8.216 8.216 8.933 -0.717 RESID 236 (V): HA 4.664 4.664 3.935 0.729 RESID 236 (V): CA 58.706 58.706 60.331 -1.625 RESID 236 (V): CB 35.196 35.196 32.855 2.341 RESID 237 (A): N 101.053 101.053 130.099 -29.046 RESID 237 (A): HA 4.482 4.482 4.772 -0.290 RESID 237 (A): C 176.645 176.645 176.050 0.595 RESID 237 (A): CA 49.899 49.899 50.648 -0.749 RESID 237 (A): CB 17.978 17.978 20.223 -2.245 RESID 237 (A): H 7.980 7.980 8.129 -0.149 RESID 238 (C): N 123.507 123.507 119.674 3.833 RESID 238 (C): HA 4.704 4.704 5.510 -0.806 RESID 238 (C): C 176.963 176.963 174.131 2.832 RESID 238 (C): CA 59.436 59.436 57.441 1.995 RESID 238 (C): CB 33.071 33.071 30.231 2.840 RESID 238 (C): H 8.236 8.236 8.005 0.231 RESID 239 (D): N 128.517 128.517 126.743 1.774 RESID 239 (D): HA 4.683 4.683 4.669 0.014 RESID 239 (D): C 176.136 176.136 175.087 1.049 RESID 239 (D): CA 56.231 56.231 53.601 2.630 RESID 239 (D): CB 41.347 41.347 42.495 -1.148 RESID 239 (D): H 8.884 8.884 8.015 0.869 RESID 240 (G): N 119.962 119.962 110.379 9.583 RESID 240 (G): CA 43.383 43.383 43.028 0.355 RESID 240 (G): H 10.294 10.294 8.025 2.269 RESID 241 (P): HA 4.346 4.346 4.224 0.122 RESID 241 (P): C 177.128 177.128 176.596 0.532 RESID 241 (P): CA 64.238 64.238 64.320 -0.082 RESID 241 (P): CB 32.150 32.150 32.397 -0.247 RESID 242 (N): N 117.169 117.169 118.270 -1.101 RESID 242 (N): HA 4.895 4.895 4.712 0.183 RESID 242 (N): C 174.339 174.339 173.590 0.749 RESID 242 (N): CA 51.697 51.697 52.819 -1.122 RESID 242 (N): CB 39.282 39.282 38.600 0.682 RESID 242 (N): H 8.817 8.817 8.459 0.358 RESID 243 (C): N 123.449 123.449 123.597 -0.148 RESID 243 (C): HA 3.558 3.558 4.572 -1.014 RESID 243 (C): C 177.191 177.191 174.598 2.593 RESID 243 (C): CA 63.177 63.177 58.296 4.881 RESID 243 (C): CB 30.857 30.857 29.218 1.639 RESID 243 (C): H 7.180 7.180 8.614 -1.434 RESID 244 (K): N 128.071 128.071 124.289 3.782 RESID 244 (K): HA 3.892 3.892 4.036 -0.144 RESID 244 (K): C 177.282 177.282 176.578 0.704 RESID 244 (K): CA 58.476 58.476 57.401 1.075 RESID 244 (K): CB 32.525 32.525 32.232 0.293 RESID 244 (K): H 8.599 8.599 8.157 0.442 RESID 245 (Y): N 118.447 118.447 117.716 0.731 RESID 245 (Y): HA 4.717 4.717 4.557 0.160 RESID 245 (Y): C 177.944 177.944 176.899 1.045 RESID 245 (Y): CA 58.352 58.352 55.494 2.858 RESID 245 (Y): CB 40.137 40.137 36.085 4.052 RESID 245 (Y): H 8.000 8.000 8.099 -0.099 RESID 246 (E): N 118.160 118.160 119.352 -1.192 RESID 246 (E): HA 3.808 3.808 4.034 -0.226 RESID 246 (E): C 175.841 175.841 176.797 -0.956 RESID 246 (E): CA 63.429 63.429 59.615 3.814 RESID 246 (E): CB 30.123 30.123 29.407 0.716 RESID 246 (E): H 8.893 8.893 8.211 0.682 RESID 247 (W): N 122.482 122.482 120.098 2.384 RESID 247 (W): HA 5.290 5.290 4.505 0.785 RESID 247 (W): C 174.811 174.811 175.142 -0.331 RESID 247 (W): CA 55.906 55.906 58.340 -2.434 RESID 247 (W): CB 32.992 32.992 28.953 4.040 RESID 247 (W): H 8.858 8.858 7.731 1.127 RESID 248 (F): N 116.496 116.496 120.119 -3.623 RESID 248 (F): HA 4.657 4.657 4.702 -0.045 RESID 248 (F): C 176.072 176.072 174.592 1.480 RESID 248 (F): CA 56.114 56.114 56.112 0.002 RESID 248 (F): CB 42.586 42.586 43.773 -1.187 RESID 248 (F): H 9.214 9.214 8.598 0.616 RESID 249 (H): N 121.988 121.988 115.605 6.383 RESID 249 (H): HA 4.801 4.801 5.211 -0.410 RESID 249 (H): C 178.067 178.067 175.263 2.804 RESID 249 (H): CA 57.861 57.861 54.114 3.747 RESID 249 (H): CB 30.169 30.169 31.884 -1.716 RESID 249 (H): H 8.425 8.425 8.109 0.316 RESID 250 (Y): N 125.011 125.011 122.153 2.858 RESID 250 (Y): HA 3.881 3.881 3.981 -0.100 RESID 250 (Y): C 178.897 178.897 177.126 1.771 RESID 250 (Y): CA 61.305 61.305 63.314 -2.009 RESID 250 (Y): CB 36.633 36.633 38.469 -1.836 RESID 250 (Y): H 8.506 8.506 8.917 -0.411 RESID 251 (D): N 114.145 114.145 116.776 -2.631 RESID 251 (D): HA 4.615 4.615 4.443 0.172 RESID 251 (D): C 179.220 179.220 177.247 1.973 RESID 251 (D): CA 57.333 57.333 56.545 0.788 RESID 251 (D): CB 40.576 40.576 40.046 0.530 RESID 251 (D): H 9.037 9.037 8.534 0.503 RESID 252 (C): N 118.455 118.455 118.753 -0.298 RESID 252 (C): HA 4.220 4.220 4.460 -0.240 RESID 252 (C): C 176.843 176.843 176.773 0.070 RESID 252 (C): CA 62.814 62.814 61.115 1.699 RESID 252 (C): CB 29.902 29.902 27.505 2.397 RESID 252 (C): H 7.340 7.340 7.892 -0.552 RESID 253 (V): N 106.597 106.597 115.762 -9.165 RESID 253 (V): HA 4.723 4.723 4.242 0.481 RESID 253 (V): C 174.240 174.240 175.868 -1.628 RESID 253 (V): CA 60.181 60.181 63.073 -2.892 RESID 253 (V): CB 31.314 31.314 31.812 -0.498 RESID 253 (V): H 7.204 7.204 7.618 -0.414 RESID 254 (N): N 116.291 116.291 115.161 1.130 RESID 254 (N): HA 4.378 4.378 4.327 0.051 RESID 254 (N): C 174.226 174.226 174.370 -0.144 RESID 254 (N): CA 54.582 54.582 54.341 0.241 RESID 254 (N): CB 37.360 37.360 36.781 0.579 RESID 254 (N): H 7.689 7.689 7.838 -0.149 RESID 255 (L): N 118.583 118.583 120.874 -2.291 RESID 255 (L): HA 4.398 4.398 4.341 0.057 RESID 255 (L): C 177.013 177.013 176.407 0.606 RESID 255 (L): CA 54.242 54.242 55.197 -0.955 RESID 255 (L): CB 44.055 44.055 41.815 2.240 RESID 255 (L): H 7.964 7.964 7.841 0.123 RESID 256 (K): N 119.435 119.435 124.464 -5.029 RESID 256 (K): HA 4.426 4.426 4.252 0.174 RESID 256 (K): C 175.527 175.527 176.191 -0.664 RESID 256 (K): CA 55.595 55.595 57.616 -2.021 RESID 256 (K): CB 34.121 34.121 33.387 0.734 RESID 256 (K): H 8.724 8.724 8.566 0.158 RESID 257 (E): N 117.177 117.177 116.764 0.413 RESID 257 (E): HA 4.803 4.803 4.488 0.315 RESID 257 (E): CA 53.258 53.258 52.706 0.552 RESID 257 (E): CB 30.332 30.332 31.075 -0.743 RESID 257 (E): H 7.457 7.457 7.635 -0.178 RESID 258 (P): HA 4.474 4.474 4.754 -0.280 RESID 258 (P): CA 61.331 61.331 62.301 -0.970 RESID 258 (P): CB 30.980 30.980 31.292 -0.312 RESID 259 (P): HA 4.325 4.325 4.448 -0.123 RESID 259 (P): C 176.772 176.772 177.158 -0.386 RESID 259 (P): CA 62.673 62.673 62.776 -0.103 RESID 259 (P): CB 32.154 32.154 32.782 -0.628 RESID 260 (K): N 122.454 122.454 118.727 3.727 RESID 260 (K): HA 4.299 4.299 4.149 0.150 RESID 260 (K): C 176.730 176.730 176.918 -0.188 RESID 260 (K): CA 56.086 56.086 57.394 -1.308 RESID 260 (K): CB 32.547 32.547 32.609 -0.062 RESID 260 (K): H 8.582 8.582 8.496 0.086 RESID 261 (G): N 110.981 110.981 108.232 2.749 RESID 261 (G): C 173.420 173.420 173.076 0.344 RESID 261 (G): CA 44.793 44.793 44.649 0.144 RESID 261 (G): H 8.033 8.033 7.684 0.349 RESID 262 (T): N 116.671 116.671 118.972 -2.301 RESID 262 (T): HA 4.167 4.167 4.050 0.117 RESID 262 (T): C 173.978 173.978 173.835 0.143 RESID 262 (T): CA 62.105 62.105 63.048 -0.943 RESID 262 (T): CB 70.480 70.480 68.942 1.538 RESID 262 (T): H 7.999 7.999 8.296 -0.297 RESID 263 (W): N 127.611 127.611 129.943 -2.332 RESID 263 (W): HA 4.316 4.316 4.736 -0.420 RESID 263 (W): C 172.019 172.019 174.282 -2.263 RESID 263 (W): CA 59.469 59.469 56.465 3.004 RESID 263 (W): CB 31.310 31.310 30.247 1.063 RESID 263 (W): H 9.193 9.193 8.535 0.658 RESID 264 (Y): N 123.004 123.004 128.442 -5.438 RESID 264 (Y): HA 5.058 5.058 4.488 0.570 RESID 264 (Y): C 173.605 173.605 175.048 -1.443 RESID 264 (Y): CA 54.381 54.381 56.251 -1.870 RESID 264 (Y): CB 41.766 41.766 37.710 4.056 RESID 264 (Y): H 6.701 6.701 8.064 -1.363 RESID 265 (C): N 126.052 126.052 121.563 4.489 RESID 265 (C): HA 3.652 3.652 3.615 0.037 RESID 265 (C): CA 57.264 57.264 55.403 1.861 RESID 265 (C): CB 29.034 29.034 27.270 1.764 RESID 265 (C): H 9.180 9.180 7.822 1.358 RESID 266 (P): HA 4.031 4.031 3.934 0.097 RESID 266 (P): C 178.125 178.125 178.319 -0.194 RESID 266 (P): CA 65.305 65.305 65.604 -0.299 RESID 266 (P): CB 32.255 32.255 31.733 0.522 RESID 267 (E): N 116.083 116.083 118.167 -2.084 RESID 267 (E): HA 4.230 4.230 4.067 0.163 RESID 267 (E): C 178.032 178.032 177.859 0.173 RESID 267 (E): CA 58.372 58.372 59.454 -1.082 RESID 267 (E): CB 31.390 31.390 28.536 2.854 RESID 267 (E): H 8.123 8.123 8.522 -0.399 RESID 268 (C): N 123.034 123.034 115.057 7.977 RESID 268 (C): HA 3.961 3.961 4.645 -0.684 RESID 268 (C): C 175.782 175.782 176.218 -0.436 RESID 268 (C): CA 62.290 62.290 59.931 2.359 RESID 268 (C): CB 30.916 30.916 27.117 3.799 RESID 268 (C): H 8.259 8.259 7.566 0.693 RESID 269 (K): N 118.837 118.837 118.508 0.329 RESID 269 (K): HA 3.546 3.546 4.122 -0.576 RESID 269 (K): C 175.457 175.457 177.584 -2.127 RESID 269 (K): CA 57.066 57.066 57.905 -0.839 RESID 269 (K): CB 32.513 32.513 32.997 -0.484 RESID 269 (K): H 7.513 7.513 7.422 0.091 RESID 270 (I): N 122.501 122.501 119.071 3.430 RESID 270 (I): HA 3.998 3.998 4.095 -0.097 RESID 270 (I): CA 61.024 61.024 60.881 0.143 RESID 270 (I): CB 38.645 38.645 37.604 1.041 RESID 270 (I): H 7.508 7.508 7.967 -0.459 N HA C CA CB H RESID 224 (Y): -5.329 -0.152 -0.226 0.187 1.561 0.506 RESID 225 (C): -7.422 -0.749 1.022 2.035 0.400 -1.111 RESID 226 (F): 1.763 -0.259 2.116 -0.846 -0.756 -0.624 RESID 227 (C): 1.438 0.029 0.275 0.517 1.538 -0.628 RESID 228 (Q): 0.365 -0.032 -0.964 -1.045 0.248 -0.229 RESID 229 (R): -2.529 0.233 1.903 0.368 3.323 -0.266 RESID 230 (V): -7.267 0.273 1.119 -0.364 0.071 -0.360 RESID 231 (S): -4.110 -0.523 0.038 1.463 -0.259 0.304 RESID 232 (F): -8.277 0.273 -2.022 0.507 1.824 -1.656 RESID 233 (G): -3.424 ----- -0.412 0.427 ----- 0.443 RESID 234 (E): 0.048 -0.725 0.955 0.642 -2.222 -0.118 RESID 235 (M): -1.756 0.135 -0.687 -1.130 1.461 -0.717 RESID 236 (V): ----- 0.729 ----- -1.625 2.341 ----- RESID 237 (A): -29.046 -0.290 0.595 -0.749 -2.245 -0.149 RESID 238 (C): 3.833 -0.806 2.832 1.995 2.840 0.231 RESID 239 (D): 1.774 0.014 1.049 2.630 -1.148 0.869 RESID 240 (G): 9.583 ----- ----- 0.355 ----- 2.269 RESID 241 (P): ----- 0.122 0.532 -0.082 -0.247 ----- RESID 242 (N): -1.101 0.183 0.749 -1.122 0.682 0.358 RESID 243 (C): -0.148 -1.014 2.593 4.881 1.639 -1.434 RESID 244 (K): 3.782 -0.144 0.704 1.075 0.293 0.442 RESID 245 (Y): 0.731 0.160 1.045 2.858 4.052 -0.099 RESID 246 (E): -1.192 -0.226 -0.956 3.814 0.716 0.682 RESID 247 (W): 2.384 0.785 -0.331 -2.434 4.040 1.127 RESID 248 (F): -3.623 -0.045 1.480 0.002 -1.187 0.616 RESID 249 (H): 6.383 -0.410 2.804 3.747 -1.716 0.316 RESID 250 (Y): 2.858 -0.100 1.771 -2.009 -1.836 -0.411 RESID 251 (D): -2.631 0.172 1.973 0.788 0.530 0.503 RESID 252 (C): -0.298 -0.240 0.070 1.699 2.397 -0.552 RESID 253 (V): -9.165 0.481 -1.628 -2.892 -0.498 -0.414 RESID 254 (N): 1.130 0.051 -0.144 0.241 0.579 -0.149 RESID 255 (L): -2.291 0.057 0.606 -0.955 2.240 0.123 RESID 256 (K): -5.029 0.174 -0.664 -2.021 0.734 0.158 RESID 257 (E): 0.413 0.315 ----- 0.552 -0.743 -0.178 RESID 258 (P): ----- -0.280 ----- -0.970 -0.312 ----- RESID 259 (P): ----- -0.123 -0.386 -0.103 -0.628 ----- RESID 260 (K): 3.727 0.150 -0.188 -1.308 -0.062 0.086 RESID 261 (G): 2.749 ----- 0.344 0.144 ----- 0.349 RESID 262 (T): -2.301 0.117 0.143 -0.943 1.538 -0.297 RESID 263 (W): -2.332 -0.420 -2.263 3.004 1.063 0.658 RESID 264 (Y): -5.438 0.570 -1.443 -1.870 4.056 -1.363 RESID 265 (C): 4.489 0.037 ----- 1.861 1.764 1.358 RESID 266 (P): ----- 0.097 -0.194 -0.299 0.522 ----- RESID 267 (E): -2.084 0.163 0.173 -1.082 2.854 -0.399 RESID 268 (C): 7.977 -0.684 -0.436 2.359 3.799 0.693 RESID 269 (K): 0.329 -0.576 -2.127 -0.839 -0.484 0.091 RESID 270 (I): 3.430 -0.097 ----- 0.143 1.041 -0.459 DATA CS_STAT_INFO N RMS: 6.069 ppm Count: 43 Average Difference: 1.188 +/- 6.022 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 51 Average Difference: 0.051 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.290 ppm Count: 42 Average Difference: -0.293 +/- 1.271 ppm DATA CS_STAT_INFO CA RMS: 1.732 ppm Count: 48 Average Difference: -0.256 +/- 1.732 ppm DATA CS_STAT_INFO CB RMS: 1.850 ppm Count: 45 Average Difference: -0.830 +/- 1.673 ppm DATA CS_STAT_INFO HN RMS: 0.729 ppm Count: 43 Average Difference: -0.012 +/- 0.738 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 128.279 -4.691 RESID 223 (L): HA 4.037 4.037 4.446 -0.409 RESID 223 (L): C 175.379 175.379 174.660 0.719 RESID 223 (L): CA 53.419 53.419 54.044 -0.625 RESID 223 (L): CB 42.760 42.760 41.071 1.689 RESID 223 (L): H 7.948 7.948 8.273 -0.325 RESID 224 (Y): N 120.500 120.500 123.720 -3.220 RESID 224 (Y): HA 4.859 4.859 4.922 -0.063 RESID 224 (Y): C 174.240 174.240 174.289 -0.049 RESID 224 (Y): CA 57.122 57.122 57.071 0.051 RESID 224 (Y): CB 42.671 42.671 40.617 2.054 RESID 224 (Y): H 8.325 8.325 7.719 0.606 RESID 225 (C): N 115.156 115.156 122.835 -7.679 RESID 225 (C): HA 3.217 3.217 4.134 -0.917 RESID 225 (C): C 174.113 174.113 172.625 1.488 RESID 225 (C): CA 60.082 60.082 58.454 1.628 RESID 225 (C): CB 29.992 29.992 30.077 -0.085 RESID 225 (C): H 7.140 7.140 8.235 -1.095 RESID 226 (F): N 125.237 125.237 122.079 3.158 RESID 226 (F): HA 3.771 3.771 3.954 -0.183 RESID 226 (F): C 178.315 178.315 176.369 1.946 RESID 226 (F): CA 59.592 59.592 60.096 -0.504 RESID 226 (F): CB 38.649 38.649 39.466 -0.817 RESID 226 (F): H 8.041 8.041 8.830 -0.789 RESID 227 (C): N 117.426 117.426 116.436 0.990 RESID 227 (C): HA 4.493 4.493 4.463 0.030 RESID 227 (C): C 174.749 174.749 174.092 0.657 RESID 227 (C): CA 59.028 59.028 57.613 1.415 RESID 227 (C): CB 29.453 29.453 27.227 2.226 RESID 227 (C): H 7.298 7.298 7.747 -0.449 RESID 228 (Q): N 119.767 119.767 118.150 1.617 RESID 228 (Q): HA 3.901 3.901 4.009 -0.108 RESID 228 (Q): C 173.816 173.816 174.771 -0.955 RESID 228 (Q): CA 55.861 55.861 57.164 -1.303 RESID 228 (Q): CB 27.155 27.155 27.170 -0.015 RESID 228 (Q): H 7.641 7.641 8.102 -0.461 RESID 229 (R): N 118.142 118.142 121.694 -3.552 RESID 229 (R): HA 4.874 4.874 4.567 0.307 RESID 229 (R): C 176.249 176.249 174.454 1.795 RESID 229 (R): CA 55.006 55.006 54.528 0.478 RESID 229 (R): CB 36.452 36.452 33.125 3.327 RESID 229 (R): H 7.989 7.989 8.082 -0.093 RESID 230 (V): N 112.689 112.689 118.737 -6.048 RESID 230 (V): HA 4.540 4.540 4.428 0.112 RESID 230 (V): C 176.016 176.016 175.814 0.202 RESID 230 (V): CA 61.340 61.340 62.210 -0.870 RESID 230 (V): CB 32.878 32.878 32.579 0.299 RESID 230 (V): H 7.898 7.898 8.403 -0.505 RESID 231 (S): N 114.642 114.642 119.087 -4.445 RESID 231 (S): HA 4.001 4.001 4.841 -0.840 RESID 231 (S): C 174.254 174.254 173.904 0.350 RESID 231 (S): CA 59.148 59.148 57.612 1.536 RESID 231 (S): CB 63.231 63.231 63.408 -0.177 RESID 231 (S): H 8.652 8.652 8.643 0.009 RESID 232 (F): N 119.930 119.930 124.627 -4.697 RESID 232 (F): HA 4.607 4.607 4.414 0.193 RESID 232 (F): C 174.431 174.431 176.707 -2.276 RESID 232 (F): CA 57.609 57.609 58.820 -1.211 RESID 232 (F): CB 39.959 39.959 38.846 1.113 RESID 232 (F): H 7.301 7.301 8.236 -0.935 RESID 233 (G): N 108.767 108.767 115.725 -6.958 RESID 233 (G): C 173.193 173.193 173.358 -0.165 RESID 233 (G): CA 45.619 45.619 44.819 0.800 RESID 233 (G): H 8.615 8.615 8.554 0.061 RESID 234 (E): N 121.866 121.866 121.756 0.110 RESID 234 (E): HA 3.964 3.964 4.646 -0.682 RESID 234 (E): C 176.178 176.178 174.946 1.232 RESID 234 (E): CA 56.180 56.180 55.221 0.959 RESID 234 (E): CB 27.966 27.966 30.800 -2.834 RESID 234 (E): H 8.209 8.209 7.868 0.341 RESID 235 (M): N 122.508 122.508 123.662 -1.154 RESID 235 (M): HA 5.404 5.404 5.484 -0.080 RESID 235 (M): C 174.696 174.696 175.622 -0.926 RESID 235 (M): CA 53.308 53.308 54.472 -1.164 RESID 235 (M): CB 35.941 35.941 34.167 1.774 RESID 235 (M): H 8.216 8.216 8.827 -0.611 RESID 236 (V): HA 4.664 4.664 4.037 0.627 RESID 236 (V): CA 58.706 58.706 60.239 -1.533 RESID 236 (V): CB 35.196 35.196 33.043 2.153 RESID 237 (A): N 101.053 101.053 130.537 -29.484 RESID 237 (A): HA 4.482 4.482 4.116 0.366 RESID 237 (A): C 176.645 176.645 175.970 0.675 RESID 237 (A): CA 49.899 49.899 50.784 -0.885 RESID 237 (A): CB 17.978 17.978 19.024 -1.046 RESID 237 (A): H 7.980 7.980 8.267 -0.287 RESID 238 (C): N 123.507 123.507 122.989 0.518 RESID 238 (C): HA 4.704 4.704 5.497 -0.793 RESID 238 (C): C 176.963 176.963 174.309 2.654 RESID 238 (C): CA 59.436 59.436 57.434 2.002 RESID 238 (C): CB 33.071 33.071 29.316 3.756 RESID 238 (C): H 8.236 8.236 8.020 0.216 RESID 239 (D): N 128.517 128.517 126.890 1.627 RESID 239 (D): HA 4.683 4.683 4.831 -0.148 RESID 239 (D): C 176.136 176.136 174.958 1.178 RESID 239 (D): CA 56.231 56.231 53.459 2.772 RESID 239 (D): CB 41.347 41.347 43.395 -2.047 RESID 239 (D): H 8.884 8.884 8.203 0.681 RESID 240 (G): N 119.962 119.962 109.476 10.486 RESID 240 (G): CA 43.383 43.383 42.886 0.497 RESID 240 (G): H 10.294 10.294 7.868 2.426 RESID 241 (P): HA 4.346 4.346 4.336 0.010 RESID 241 (P): C 177.128 177.128 176.190 0.938 RESID 241 (P): CA 64.238 64.238 63.616 0.622 RESID 241 (P): CB 32.150 32.150 32.465 -0.315 RESID 242 (N): N 117.169 117.169 118.205 -1.036 RESID 242 (N): HA 4.895 4.895 4.741 0.154 RESID 242 (N): C 174.339 174.339 173.590 0.749 RESID 242 (N): CA 51.697 51.697 52.796 -1.099 RESID 242 (N): CB 39.282 39.282 39.417 -0.135 RESID 242 (N): H 8.817 8.817 8.189 0.628 RESID 243 (C): N 123.449 123.449 124.439 -0.990 RESID 243 (C): HA 3.558 3.558 4.566 -1.008 RESID 243 (C): C 177.191 177.191 174.501 2.690 RESID 243 (C): CA 63.177 63.177 59.293 3.884 RESID 243 (C): CB 30.857 30.857 27.902 2.955 RESID 243 (C): H 7.180 7.180 8.682 -1.502 RESID 244 (K): N 128.071 128.071 126.021 2.050 RESID 244 (K): HA 3.892 3.892 4.118 -0.226 RESID 244 (K): C 177.282 177.282 176.293 0.989 RESID 244 (K): CA 58.476 58.476 57.912 0.564 RESID 244 (K): CB 32.525 32.525 32.489 0.037 RESID 244 (K): H 8.599 8.599 8.378 0.221 RESID 245 (Y): N 118.447 118.447 115.590 2.857 RESID 245 (Y): HA 4.717 4.717 4.589 0.128 RESID 245 (Y): C 177.944 177.944 176.295 1.649 RESID 245 (Y): CA 58.352 58.352 55.446 2.906 RESID 245 (Y): CB 40.137 40.137 36.073 4.064 RESID 245 (Y): H 8.000 8.000 8.045 -0.045 RESID 246 (E): N 118.160 118.160 119.746 -1.586 RESID 246 (E): HA 3.808 3.808 3.949 -0.141 RESID 246 (E): C 175.841 175.841 176.914 -1.073 RESID 246 (E): CA 63.429 63.429 59.819 3.610 RESID 246 (E): CB 30.123 30.123 29.417 0.706 RESID 246 (E): H 8.893 8.893 7.398 1.495 RESID 247 (W): N 122.482 122.482 119.019 3.463 RESID 247 (W): HA 5.290 5.290 4.733 0.557 RESID 247 (W): C 174.811 174.811 176.358 -1.547 RESID 247 (W): CA 55.906 55.906 57.558 -1.652 RESID 247 (W): CB 32.992 32.992 29.389 3.603 RESID 247 (W): H 8.858 8.858 7.672 1.186 RESID 248 (F): N 116.496 116.496 122.320 -5.824 RESID 248 (F): HA 4.657 4.657 4.833 -0.176 RESID 248 (F): C 176.072 176.072 175.153 0.919 RESID 248 (F): CA 56.114 56.114 55.752 0.362 RESID 248 (F): CB 42.586 42.586 43.757 -1.171 RESID 248 (F): H 9.214 9.214 8.924 0.290 RESID 249 (H): N 121.988 121.988 118.028 3.960 RESID 249 (H): HA 4.801 4.801 5.444 -0.643 RESID 249 (H): C 178.067 178.067 176.210 1.857 RESID 249 (H): CA 57.861 57.861 54.386 3.475 RESID 249 (H): CB 30.169 30.169 30.436 -0.267 RESID 249 (H): H 8.425 8.425 7.959 0.466 RESID 250 (Y): N 125.011 125.011 125.204 -0.193 RESID 250 (Y): HA 3.881 3.881 4.017 -0.136 RESID 250 (Y): C 178.897 178.897 177.408 1.489 RESID 250 (Y): CA 61.305 61.305 62.703 -1.398 RESID 250 (Y): CB 36.633 36.633 37.996 -1.363 RESID 250 (Y): H 8.506 8.506 9.097 -0.591 RESID 251 (D): N 114.145 114.145 117.975 -3.830 RESID 251 (D): HA 4.615 4.615 4.459 0.156 RESID 251 (D): C 179.220 179.220 177.550 1.670 RESID 251 (D): CA 57.333 57.333 57.000 0.333 RESID 251 (D): CB 40.576 40.576 40.678 -0.102 RESID 251 (D): H 9.037 9.037 8.544 0.493 RESID 252 (C): N 118.455 118.455 117.795 0.660 RESID 252 (C): HA 4.220 4.220 4.405 -0.185 RESID 252 (C): C 176.843 176.843 176.796 0.047 RESID 252 (C): CA 62.814 62.814 61.737 1.077 RESID 252 (C): CB 29.902 29.902 27.328 2.574 RESID 252 (C): H 7.340 7.340 7.956 -0.616 RESID 253 (V): N 106.597 106.597 116.467 -9.870 RESID 253 (V): HA 4.723 4.723 4.103 0.620 RESID 253 (V): C 174.240 174.240 175.845 -1.605 RESID 253 (V): CA 60.181 60.181 62.796 -2.615 RESID 253 (V): CB 31.314 31.314 31.958 -0.644 RESID 253 (V): H 7.204 7.204 7.837 -0.633 RESID 254 (N): N 116.291 116.291 115.750 0.541 RESID 254 (N): HA 4.378 4.378 4.372 0.006 RESID 254 (N): C 174.226 174.226 174.420 -0.194 RESID 254 (N): CA 54.582 54.582 53.874 0.708 RESID 254 (N): CB 37.360 37.360 38.163 -0.803 RESID 254 (N): H 7.689 7.689 7.731 -0.042 RESID 255 (L): N 118.583 118.583 119.629 -1.046 RESID 255 (L): HA 4.398 4.398 4.369 0.029 RESID 255 (L): C 177.013 177.013 176.748 0.265 RESID 255 (L): CA 54.242 54.242 55.090 -0.848 RESID 255 (L): CB 44.055 44.055 41.066 2.989 RESID 255 (L): H 7.964 7.964 7.920 0.044 RESID 256 (K): N 119.435 119.435 123.157 -3.722 RESID 256 (K): HA 4.426 4.426 4.269 0.157 RESID 256 (K): C 175.527 175.527 176.716 -1.189 RESID 256 (K): CA 55.595 55.595 57.020 -1.425 RESID 256 (K): CB 34.121 34.121 32.886 1.235 RESID 256 (K): H 8.724 8.724 8.225 0.499 RESID 257 (E): N 117.177 117.177 118.526 -1.349 RESID 257 (E): HA 4.803 4.803 4.715 0.088 RESID 257 (E): CA 53.258 53.258 53.350 -0.092 RESID 257 (E): CB 30.332 30.332 31.622 -1.290 RESID 257 (E): H 7.457 7.457 7.790 -0.333 RESID 258 (P): HA 4.474 4.474 4.682 -0.208 RESID 258 (P): CA 61.331 61.331 62.116 -0.785 RESID 258 (P): CB 30.980 30.980 31.264 -0.284 RESID 259 (P): HA 4.325 4.325 4.579 -0.254 RESID 259 (P): C 176.772 176.772 177.230 -0.458 RESID 259 (P): CA 62.673 62.673 63.060 -0.387 RESID 259 (P): CB 32.154 32.154 32.268 -0.114 RESID 260 (K): N 122.454 122.454 121.216 1.238 RESID 260 (K): HA 4.299 4.299 4.425 -0.126 RESID 260 (K): C 176.730 176.730 177.338 -0.608 RESID 260 (K): CA 56.086 56.086 56.820 -0.734 RESID 260 (K): CB 32.547 32.547 32.858 -0.311 RESID 260 (K): H 8.582 8.582 8.766 -0.184 RESID 261 (G): N 110.981 110.981 108.281 2.700 RESID 261 (G): C 173.420 173.420 173.282 0.138 RESID 261 (G): CA 44.793 44.793 44.742 0.050 RESID 261 (G): H 8.033 8.033 7.738 0.295 RESID 262 (T): N 116.671 116.671 117.729 -1.058 RESID 262 (T): HA 4.167 4.167 4.284 -0.117 RESID 262 (T): C 173.978 173.978 174.239 -0.261 RESID 262 (T): CA 62.105 62.105 62.825 -0.720 RESID 262 (T): CB 70.480 70.480 69.106 1.374 RESID 262 (T): H 7.999 7.999 8.268 -0.269 RESID 263 (W): N 127.611 127.611 130.055 -2.444 RESID 263 (W): HA 4.316 4.316 4.800 -0.484 RESID 263 (W): C 172.019 172.019 174.228 -2.209 RESID 263 (W): CA 59.469 59.469 56.454 3.015 RESID 263 (W): CB 31.310 31.310 30.282 1.028 RESID 263 (W): H 9.193 9.193 8.567 0.626 RESID 264 (Y): N 123.004 123.004 128.535 -5.531 RESID 264 (Y): HA 5.058 5.058 4.456 0.602 RESID 264 (Y): C 173.605 173.605 175.323 -1.718 RESID 264 (Y): CA 54.381 54.381 56.669 -2.288 RESID 264 (Y): CB 41.766 41.766 38.076 3.690 RESID 264 (Y): H 6.701 6.701 8.195 -1.494 RESID 265 (C): N 126.052 126.052 123.315 2.737 RESID 265 (C): HA 3.652 3.652 3.694 -0.042 RESID 265 (C): CA 57.264 57.264 55.267 1.997 RESID 265 (C): CB 29.034 29.034 26.598 2.436 RESID 265 (C): H 9.180 9.180 7.926 1.254 RESID 266 (P): HA 4.031 4.031 3.867 0.164 RESID 266 (P): C 178.125 178.125 178.022 0.103 RESID 266 (P): CA 65.305 65.305 66.425 -1.120 RESID 266 (P): CB 32.255 32.255 31.604 0.651 RESID 267 (E): N 116.083 116.083 115.950 0.133 RESID 267 (E): HA 4.230 4.230 4.011 0.219 RESID 267 (E): C 178.032 178.032 178.594 -0.562 RESID 267 (E): CA 58.372 58.372 58.861 -0.489 RESID 267 (E): CB 31.390 31.390 27.681 3.709 RESID 267 (E): H 8.123 8.123 8.604 -0.481 RESID 268 (C): N 123.034 123.034 119.201 3.833 RESID 268 (C): HA 3.961 3.961 4.312 -0.351 RESID 268 (C): C 175.782 175.782 176.856 -1.074 RESID 268 (C): CA 62.290 62.290 62.090 0.200 RESID 268 (C): CB 30.916 30.916 26.755 4.161 RESID 268 (C): H 8.259 8.259 7.853 0.406 RESID 269 (K): N 118.837 118.837 119.770 -0.933 RESID 269 (K): HA 3.546 3.546 4.041 -0.495 RESID 269 (K): C 175.457 175.457 177.860 -2.403 RESID 269 (K): CA 57.066 57.066 58.535 -1.469 RESID 269 (K): CB 32.513 32.513 32.428 0.085 RESID 269 (K): H 7.513 7.513 7.636 -0.123 RESID 270 (I): N 122.501 122.501 118.312 4.189 RESID 270 (I): HA 3.998 3.998 4.017 -0.019 RESID 270 (I): CA 61.024 61.024 62.943 -1.919 RESID 270 (I): CB 38.645 38.645 38.897 -0.252 RESID 270 (I): H 7.508 7.508 7.805 -0.297 N HA C CA CB H RESID 224 (Y): -3.220 -0.063 -0.049 0.051 2.054 0.606 RESID 225 (C): -7.679 -0.917 1.488 1.628 -0.085 -1.095 RESID 226 (F): 3.158 -0.183 1.946 -0.504 -0.817 -0.789 RESID 227 (C): 0.990 0.030 0.657 1.415 2.226 -0.449 RESID 228 (Q): 1.617 -0.108 -0.955 -1.303 -0.015 -0.461 RESID 229 (R): -3.552 0.307 1.795 0.478 3.327 -0.093 RESID 230 (V): -6.048 0.112 0.202 -0.870 0.299 -0.505 RESID 231 (S): -4.445 -0.840 0.350 1.536 -0.177 0.009 RESID 232 (F): -4.697 0.193 -2.276 -1.211 1.113 -0.935 RESID 233 (G): -6.958 ----- -0.165 0.800 ----- 0.061 RESID 234 (E): 0.110 -0.682 1.232 0.959 -2.834 0.341 RESID 235 (M): -1.154 -0.080 -0.926 -1.164 1.774 -0.611 RESID 236 (V): ----- 0.627 ----- -1.533 2.153 ----- RESID 237 (A): -29.484 0.366 0.675 -0.885 -1.046 -0.287 RESID 238 (C): 0.518 -0.793 2.654 2.002 3.756 0.216 RESID 239 (D): 1.627 -0.148 1.178 2.772 -2.047 0.681 RESID 240 (G): 10.486 ----- ----- 0.497 ----- 2.426 RESID 241 (P): ----- 0.010 0.938 0.622 -0.315 ----- RESID 242 (N): -1.036 0.154 0.749 -1.099 -0.135 0.628 RESID 243 (C): -0.990 -1.008 2.690 3.884 2.955 -1.502 RESID 244 (K): 2.050 -0.226 0.989 0.564 0.037 0.221 RESID 245 (Y): 2.857 0.128 1.649 2.906 4.064 -0.045 RESID 246 (E): -1.586 -0.141 -1.073 3.610 0.706 1.495 RESID 247 (W): 3.463 0.557 -1.547 -1.652 3.603 1.186 RESID 248 (F): -5.824 -0.176 0.919 0.362 -1.171 0.290 RESID 249 (H): 3.960 -0.643 1.857 3.475 -0.267 0.466 RESID 250 (Y): -0.193 -0.136 1.489 -1.398 -1.363 -0.591 RESID 251 (D): -3.830 0.156 1.670 0.333 -0.102 0.493 RESID 252 (C): 0.660 -0.185 0.047 1.077 2.574 -0.616 RESID 253 (V): -9.870 0.620 -1.605 -2.615 -0.644 -0.633 RESID 254 (N): 0.541 0.006 -0.194 0.708 -0.803 -0.042 RESID 255 (L): -1.046 0.029 0.265 -0.848 2.989 0.044 RESID 256 (K): -3.722 0.157 -1.189 -1.425 1.235 0.499 RESID 257 (E): -1.349 0.088 ----- -0.092 -1.290 -0.333 RESID 258 (P): ----- -0.208 ----- -0.785 -0.284 ----- RESID 259 (P): ----- -0.254 -0.458 -0.387 -0.114 ----- RESID 260 (K): 1.238 -0.126 -0.608 -0.734 -0.311 -0.184 RESID 261 (G): 2.700 ----- 0.138 0.050 ----- 0.295 RESID 262 (T): -1.058 -0.117 -0.261 -0.720 1.374 -0.269 RESID 263 (W): -2.444 -0.484 -2.209 3.015 1.028 0.626 RESID 264 (Y): -5.531 0.602 -1.718 -2.288 3.690 -1.494 RESID 265 (C): 2.737 -0.042 ----- 1.997 2.436 1.254 RESID 266 (P): ----- 0.164 0.103 -1.120 0.651 ----- RESID 267 (E): 0.133 0.219 -0.562 -0.489 3.709 -0.481 RESID 268 (C): 3.833 -0.351 -1.074 0.200 4.161 0.406 RESID 269 (K): -0.933 -0.495 -2.403 -1.469 0.085 -0.123 RESID 270 (I): 4.189 -0.019 ----- -1.919 -0.252 -0.297 DATA CS_STAT_INFO N RMS: 5.952 ppm Count: 43 Average Difference: 1.499 +/- 5.828 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 51 Average Difference: 0.075 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.316 ppm Count: 42 Average Difference: -0.170 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 1.608 ppm Count: 48 Average Difference: -0.163 +/- 1.616 ppm DATA CS_STAT_INFO CB RMS: 1.981 ppm Count: 45 Average Difference: -0.880 +/- 1.794 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 43 Average Difference: -0.002 +/- 0.757 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 123.461 0.127 RESID 223 (L): HA 4.037 4.037 4.477 -0.440 RESID 223 (L): C 175.379 175.379 174.830 0.549 RESID 223 (L): CA 53.419 53.419 54.519 -1.100 RESID 223 (L): CB 42.760 42.760 41.391 1.369 RESID 223 (L): H 7.948 7.948 8.037 -0.089 RESID 224 (Y): N 120.500 120.500 125.391 -4.891 RESID 224 (Y): HA 4.859 4.859 4.701 0.158 RESID 224 (Y): C 174.240 174.240 174.080 0.160 RESID 224 (Y): CA 57.122 57.122 57.366 -0.244 RESID 224 (Y): CB 42.671 42.671 40.897 1.774 RESID 224 (Y): H 8.325 8.325 7.886 0.439 RESID 225 (C): N 115.156 115.156 122.405 -7.249 RESID 225 (C): HA 3.217 3.217 4.483 -1.266 RESID 225 (C): C 174.113 174.113 173.603 0.510 RESID 225 (C): CA 60.082 60.082 58.663 1.419 RESID 225 (C): CB 29.992 29.992 30.586 -0.594 RESID 225 (C): H 7.140 7.140 8.804 -1.664 RESID 226 (F): N 125.237 125.237 123.109 2.128 RESID 226 (F): HA 3.771 3.771 4.360 -0.589 RESID 226 (F): C 178.315 178.315 176.285 2.030 RESID 226 (F): CA 59.592 59.592 60.827 -1.235 RESID 226 (F): CB 38.649 38.649 39.380 -0.731 RESID 226 (F): H 8.041 8.041 9.020 -0.979 RESID 227 (C): N 117.426 117.426 116.255 1.171 RESID 227 (C): HA 4.493 4.493 4.528 -0.035 RESID 227 (C): C 174.749 174.749 174.708 0.041 RESID 227 (C): CA 59.028 59.028 57.977 1.051 RESID 227 (C): CB 29.453 29.453 27.557 1.896 RESID 227 (C): H 7.298 7.298 8.214 -0.916 RESID 228 (Q): N 119.767 119.767 118.136 1.631 RESID 228 (Q): HA 3.901 3.901 4.135 -0.234 RESID 228 (Q): C 173.816 173.816 174.505 -0.689 RESID 228 (Q): CA 55.861 55.861 57.251 -1.390 RESID 228 (Q): CB 27.155 27.155 26.884 0.271 RESID 228 (Q): H 7.641 7.641 7.751 -0.110 RESID 229 (R): N 118.142 118.142 120.609 -2.467 RESID 229 (R): HA 4.874 4.874 4.569 0.305 RESID 229 (R): C 176.249 176.249 174.030 2.219 RESID 229 (R): CA 55.006 55.006 54.867 0.140 RESID 229 (R): CB 36.452 36.452 32.991 3.461 RESID 229 (R): H 7.989 7.989 8.017 -0.028 RESID 230 (V): N 112.689 112.689 119.686 -6.997 RESID 230 (V): HA 4.540 4.540 4.349 0.191 RESID 230 (V): C 176.016 176.016 176.062 -0.046 RESID 230 (V): CA 61.340 61.340 61.260 0.081 RESID 230 (V): CB 32.878 32.878 33.263 -0.385 RESID 230 (V): H 7.898 7.898 8.205 -0.307 RESID 231 (S): N 114.642 114.642 119.873 -5.231 RESID 231 (S): HA 4.001 4.001 4.593 -0.592 RESID 231 (S): C 174.254 174.254 174.080 0.174 RESID 231 (S): CA 59.148 59.148 58.251 0.897 RESID 231 (S): CB 63.231 63.231 63.023 0.208 RESID 231 (S): H 8.652 8.652 8.924 -0.272 RESID 232 (F): N 119.930 119.930 126.435 -6.505 RESID 232 (F): HA 4.607 4.607 4.304 0.303 RESID 232 (F): C 174.431 174.431 176.467 -2.036 RESID 232 (F): CA 57.609 57.609 57.714 -0.105 RESID 232 (F): CB 39.959 39.959 38.414 1.545 RESID 232 (F): H 7.301 7.301 8.256 -0.955 RESID 233 (G): N 108.767 108.767 113.440 -4.673 RESID 233 (G): C 173.193 173.193 173.759 -0.566 RESID 233 (G): CA 45.619 45.619 45.095 0.524 RESID 233 (G): H 8.615 8.615 8.130 0.485 RESID 234 (E): N 121.866 121.866 121.624 0.242 RESID 234 (E): HA 3.964 3.964 4.751 -0.787 RESID 234 (E): C 176.178 176.178 175.251 0.927 RESID 234 (E): CA 56.180 56.180 55.349 0.831 RESID 234 (E): CB 27.966 27.966 29.130 -1.164 RESID 234 (E): H 8.209 8.209 8.445 -0.236 RESID 235 (M): N 122.508 122.508 120.980 1.528 RESID 235 (M): HA 5.404 5.404 5.490 -0.086 RESID 235 (M): C 174.696 174.696 175.080 -0.384 RESID 235 (M): CA 53.308 53.308 54.552 -1.244 RESID 235 (M): CB 35.941 35.941 34.107 1.834 RESID 235 (M): H 8.216 8.216 8.597 -0.381 RESID 236 (V): HA 4.664 4.664 4.159 0.505 RESID 236 (V): CA 58.706 58.706 59.922 -1.216 RESID 236 (V): CB 35.196 35.196 34.346 0.849 RESID 237 (A): N 101.053 101.053 130.418 -29.365 RESID 237 (A): HA 4.482 4.482 4.515 -0.033 RESID 237 (A): C 176.645 176.645 175.906 0.739 RESID 237 (A): CA 49.899 49.899 50.312 -0.413 RESID 237 (A): CB 17.978 17.978 20.085 -2.107 RESID 237 (A): H 7.980 7.980 8.147 -0.167 RESID 238 (C): N 123.507 123.507 121.547 1.960 RESID 238 (C): HA 4.704 4.704 5.145 -0.441 RESID 238 (C): C 176.963 176.963 174.604 2.359 RESID 238 (C): CA 59.436 59.436 57.395 2.041 RESID 238 (C): CB 33.071 33.071 28.766 4.305 RESID 238 (C): H 8.236 8.236 8.197 0.039 RESID 239 (D): N 128.517 128.517 126.635 1.882 RESID 239 (D): HA 4.683 4.683 4.798 -0.115 RESID 239 (D): C 176.136 176.136 175.233 0.903 RESID 239 (D): CA 56.231 56.231 53.209 3.022 RESID 239 (D): CB 41.347 41.347 42.906 -1.559 RESID 239 (D): H 8.884 8.884 8.328 0.556 RESID 240 (G): N 119.962 119.962 111.780 8.182 RESID 240 (G): CA 43.383 43.383 43.011 0.372 RESID 240 (G): H 10.294 10.294 8.259 2.035 RESID 241 (P): HA 4.346 4.346 4.346 0.000 RESID 241 (P): C 177.128 177.128 176.375 0.753 RESID 241 (P): CA 64.238 64.238 63.912 0.326 RESID 241 (P): CB 32.150 32.150 32.304 -0.154 RESID 242 (N): N 117.169 117.169 118.039 -0.870 RESID 242 (N): HA 4.895 4.895 4.762 0.133 RESID 242 (N): C 174.339 174.339 173.478 0.861 RESID 242 (N): CA 51.697 51.697 53.084 -1.387 RESID 242 (N): CB 39.282 39.282 38.596 0.686 RESID 242 (N): H 8.817 8.817 8.256 0.561 RESID 243 (C): N 123.449 123.449 123.608 -0.159 RESID 243 (C): HA 3.558 3.558 4.671 -1.113 RESID 243 (C): C 177.191 177.191 174.781 2.410 RESID 243 (C): CA 63.177 63.177 57.928 5.249 RESID 243 (C): CB 30.857 30.857 29.388 1.469 RESID 243 (C): H 7.180 7.180 8.429 -1.249 RESID 244 (K): N 128.071 128.071 124.209 3.862 RESID 244 (K): HA 3.892 3.892 3.952 -0.060 RESID 244 (K): C 177.282 177.282 175.883 1.399 RESID 244 (K): CA 58.476 58.476 57.383 1.093 RESID 244 (K): CB 32.525 32.525 32.246 0.279 RESID 244 (K): H 8.599 8.599 8.563 0.036 RESID 245 (Y): N 118.447 118.447 118.100 0.347 RESID 245 (Y): HA 4.717 4.717 4.319 0.398 RESID 245 (Y): C 177.944 177.944 176.112 1.832 RESID 245 (Y): CA 58.352 58.352 57.338 1.014 RESID 245 (Y): CB 40.137 40.137 36.634 3.503 RESID 245 (Y): H 8.000 8.000 8.142 -0.142 RESID 246 (E): N 118.160 118.160 118.407 -0.247 RESID 246 (E): HA 3.808 3.808 3.917 -0.109 RESID 246 (E): C 175.841 175.841 176.806 -0.965 RESID 246 (E): CA 63.429 63.429 59.490 3.939 RESID 246 (E): CB 30.123 30.123 29.481 0.642 RESID 246 (E): H 8.893 8.893 7.214 1.679 RESID 247 (W): N 122.482 122.482 119.475 3.007 RESID 247 (W): HA 5.290 5.290 4.585 0.705 RESID 247 (W): C 174.811 174.811 175.615 -0.804 RESID 247 (W): CA 55.906 55.906 58.160 -2.254 RESID 247 (W): CB 32.992 32.992 29.986 3.006 RESID 247 (W): H 8.858 8.858 7.738 1.120 RESID 248 (F): N 116.496 116.496 118.148 -1.652 RESID 248 (F): HA 4.657 4.657 4.933 -0.276 RESID 248 (F): C 176.072 176.072 174.363 1.709 RESID 248 (F): CA 56.114 56.114 56.174 -0.060 RESID 248 (F): CB 42.586 42.586 43.940 -1.354 RESID 248 (F): H 9.214 9.214 8.601 0.613 RESID 249 (H): N 121.988 121.988 116.761 5.227 RESID 249 (H): HA 4.801 4.801 5.394 -0.593 RESID 249 (H): C 178.067 178.067 175.511 2.556 RESID 249 (H): CA 57.861 57.861 53.892 3.969 RESID 249 (H): CB 30.169 30.169 31.853 -1.684 RESID 249 (H): H 8.425 8.425 8.041 0.384 RESID 250 (Y): N 125.011 125.011 123.361 1.650 RESID 250 (Y): HA 3.881 3.881 3.935 -0.054 RESID 250 (Y): C 178.897 178.897 177.426 1.471 RESID 250 (Y): CA 61.305 61.305 63.155 -1.850 RESID 250 (Y): CB 36.633 36.633 38.185 -1.552 RESID 250 (Y): H 8.506 8.506 8.429 0.077 RESID 251 (D): N 114.145 114.145 117.318 -3.173 RESID 251 (D): HA 4.615 4.615 4.428 0.187 RESID 251 (D): C 179.220 179.220 178.163 1.057 RESID 251 (D): CA 57.333 57.333 57.118 0.215 RESID 251 (D): CB 40.576 40.576 40.753 -0.177 RESID 251 (D): H 9.037 9.037 8.493 0.544 RESID 252 (C): N 118.455 118.455 117.564 0.891 RESID 252 (C): HA 4.220 4.220 4.389 -0.169 RESID 252 (C): C 176.843 176.843 176.498 0.345 RESID 252 (C): CA 62.814 62.814 60.947 1.867 RESID 252 (C): CB 29.902 29.902 27.218 2.684 RESID 252 (C): H 7.340 7.340 7.799 -0.459 RESID 253 (V): N 106.597 106.597 115.253 -8.656 RESID 253 (V): HA 4.723 4.723 4.205 0.518 RESID 253 (V): C 174.240 174.240 175.166 -0.926 RESID 253 (V): CA 60.181 60.181 61.766 -1.585 RESID 253 (V): CB 31.314 31.314 31.302 0.012 RESID 253 (V): H 7.204 7.204 7.576 -0.372 RESID 254 (N): N 116.291 116.291 115.539 0.752 RESID 254 (N): HA 4.378 4.378 4.406 -0.028 RESID 254 (N): C 174.226 174.226 174.740 -0.514 RESID 254 (N): CA 54.582 54.582 54.304 0.278 RESID 254 (N): CB 37.360 37.360 38.137 -0.777 RESID 254 (N): H 7.689 7.689 7.588 0.101 RESID 255 (L): N 118.583 118.583 120.671 -2.088 RESID 255 (L): HA 4.398 4.398 4.265 0.133 RESID 255 (L): C 177.013 177.013 177.111 -0.098 RESID 255 (L): CA 54.242 54.242 55.269 -1.027 RESID 255 (L): CB 44.055 44.055 41.203 2.852 RESID 255 (L): H 7.964 7.964 7.858 0.106 RESID 256 (K): N 119.435 119.435 125.832 -6.397 RESID 256 (K): HA 4.426 4.426 4.137 0.289 RESID 256 (K): C 175.527 175.527 176.084 -0.557 RESID 256 (K): CA 55.595 55.595 57.934 -2.339 RESID 256 (K): CB 34.121 34.121 33.138 0.983 RESID 256 (K): H 8.724 8.724 8.463 0.261 RESID 257 (E): N 117.177 117.177 117.124 0.053 RESID 257 (E): HA 4.803 4.803 4.551 0.252 RESID 257 (E): CA 53.258 53.258 52.824 0.434 RESID 257 (E): CB 30.332 30.332 31.460 -1.128 RESID 257 (E): H 7.457 7.457 7.867 -0.410 RESID 258 (P): HA 4.474 4.474 4.688 -0.214 RESID 258 (P): CA 61.331 61.331 62.342 -1.011 RESID 258 (P): CB 30.980 30.980 31.438 -0.458 RESID 259 (P): HA 4.325 4.325 4.477 -0.152 RESID 259 (P): C 176.772 176.772 176.500 0.272 RESID 259 (P): CA 62.673 62.673 62.662 0.011 RESID 259 (P): CB 32.154 32.154 32.410 -0.256 RESID 260 (K): N 122.454 122.454 124.358 -1.904 RESID 260 (K): HA 4.299 4.299 4.233 0.066 RESID 260 (K): C 176.730 176.730 176.767 -0.037 RESID 260 (K): CA 56.086 56.086 56.331 -0.245 RESID 260 (K): CB 32.547 32.547 31.900 0.647 RESID 260 (K): H 8.582 8.582 8.582 -0.000 RESID 261 (G): N 110.981 110.981 113.453 -2.472 RESID 261 (G): C 173.420 173.420 173.011 0.409 RESID 261 (G): CA 44.793 44.793 44.585 0.208 RESID 261 (G): H 8.033 8.033 8.038 -0.005 RESID 262 (T): N 116.671 116.671 113.083 3.588 RESID 262 (T): HA 4.167 4.167 4.073 0.094 RESID 262 (T): C 173.978 173.978 174.315 -0.337 RESID 262 (T): CA 62.105 62.105 61.651 0.454 RESID 262 (T): CB 70.480 70.480 68.758 1.722 RESID 262 (T): H 7.999 7.999 8.155 -0.156 RESID 263 (W): N 127.611 127.611 129.298 -1.687 RESID 263 (W): HA 4.316 4.316 4.537 -0.221 RESID 263 (W): C 172.019 172.019 174.186 -2.167 RESID 263 (W): CA 59.469 59.469 57.448 2.021 RESID 263 (W): CB 31.310 31.310 30.499 0.811 RESID 263 (W): H 9.193 9.193 8.275 0.918 RESID 264 (Y): N 123.004 123.004 126.423 -3.419 RESID 264 (Y): HA 5.058 5.058 4.351 0.707 RESID 264 (Y): C 173.605 173.605 174.826 -1.221 RESID 264 (Y): CA 54.381 54.381 55.654 -1.273 RESID 264 (Y): CB 41.766 41.766 38.511 3.255 RESID 264 (Y): H 6.701 6.701 7.784 -1.083 RESID 265 (C): N 126.052 126.052 121.927 4.125 RESID 265 (C): HA 3.652 3.652 3.375 0.277 RESID 265 (C): CA 57.264 57.264 55.448 1.816 RESID 265 (C): CB 29.034 29.034 26.766 2.268 RESID 265 (C): H 9.180 9.180 7.721 1.459 RESID 266 (P): HA 4.031 4.031 3.947 0.084 RESID 266 (P): C 178.125 178.125 177.809 0.316 RESID 266 (P): CA 65.305 65.305 65.728 -0.423 RESID 266 (P): CB 32.255 32.255 31.763 0.492 RESID 267 (E): N 116.083 116.083 117.441 -1.358 RESID 267 (E): HA 4.230 4.230 4.018 0.212 RESID 267 (E): C 178.032 178.032 178.356 -0.324 RESID 267 (E): CA 58.372 58.372 58.918 -0.546 RESID 267 (E): CB 31.390 31.390 28.092 3.298 RESID 267 (E): H 8.123 8.123 8.282 -0.159 RESID 268 (C): N 123.034 123.034 117.706 5.328 RESID 268 (C): HA 3.961 3.961 4.193 -0.232 RESID 268 (C): C 175.782 175.782 176.859 -1.077 RESID 268 (C): CA 62.290 62.290 62.339 -0.049 RESID 268 (C): CB 30.916 30.916 26.863 4.053 RESID 268 (C): H 8.259 8.259 7.811 0.448 RESID 269 (K): N 118.837 118.837 118.992 -0.155 RESID 269 (K): HA 3.546 3.546 4.086 -0.540 RESID 269 (K): C 175.457 175.457 177.479 -2.022 RESID 269 (K): CA 57.066 57.066 58.053 -0.987 RESID 269 (K): CB 32.513 32.513 31.939 0.575 RESID 269 (K): H 7.513 7.513 7.581 -0.068 RESID 270 (I): N 122.501 122.501 118.635 3.866 RESID 270 (I): HA 3.998 3.998 4.055 -0.057 RESID 270 (I): CA 61.024 61.024 61.903 -0.879 RESID 270 (I): CB 38.645 38.645 38.678 -0.033 RESID 270 (I): H 7.508 7.508 7.587 -0.079 N HA C CA CB H RESID 224 (Y): -4.891 0.158 0.160 -0.244 1.774 0.439 RESID 225 (C): -7.249 -1.266 0.510 1.419 -0.594 -1.664 RESID 226 (F): 2.128 -0.589 2.030 -1.235 -0.731 -0.979 RESID 227 (C): 1.171 -0.035 0.041 1.051 1.896 -0.916 RESID 228 (Q): 1.631 -0.234 -0.689 -1.390 0.271 -0.110 RESID 229 (R): -2.467 0.305 2.219 0.140 3.461 -0.028 RESID 230 (V): -6.997 0.191 -0.046 0.081 -0.385 -0.307 RESID 231 (S): -5.231 -0.592 0.174 0.897 0.208 -0.272 RESID 232 (F): -6.505 0.303 -2.036 -0.105 1.545 -0.955 RESID 233 (G): -4.673 ----- -0.566 0.524 ----- 0.485 RESID 234 (E): 0.242 -0.787 0.927 0.831 -1.164 -0.236 RESID 235 (M): 1.528 -0.086 -0.384 -1.244 1.834 -0.381 RESID 236 (V): ----- 0.505 ----- -1.216 0.849 ----- RESID 237 (A): -29.365 -0.033 0.739 -0.413 -2.107 -0.167 RESID 238 (C): 1.960 -0.441 2.359 2.041 4.305 0.039 RESID 239 (D): 1.882 -0.115 0.903 3.022 -1.559 0.556 RESID 240 (G): 8.182 ----- ----- 0.372 ----- 2.035 RESID 241 (P): ----- 0.000 0.753 0.326 -0.154 ----- RESID 242 (N): -0.870 0.133 0.861 -1.387 0.686 0.561 RESID 243 (C): -0.159 -1.113 2.410 5.249 1.469 -1.249 RESID 244 (K): 3.862 -0.060 1.399 1.093 0.279 0.036 RESID 245 (Y): 0.347 0.398 1.832 1.014 3.503 -0.142 RESID 246 (E): -0.247 -0.109 -0.965 3.939 0.642 1.679 RESID 247 (W): 3.007 0.705 -0.804 -2.254 3.006 1.120 RESID 248 (F): -1.652 -0.276 1.709 -0.060 -1.354 0.613 RESID 249 (H): 5.227 -0.593 2.556 3.969 -1.684 0.384 RESID 250 (Y): 1.650 -0.054 1.471 -1.850 -1.552 0.077 RESID 251 (D): -3.173 0.187 1.057 0.215 -0.177 0.544 RESID 252 (C): 0.891 -0.169 0.345 1.867 2.684 -0.459 RESID 253 (V): -8.656 0.518 -0.926 -1.585 0.012 -0.372 RESID 254 (N): 0.752 -0.028 -0.514 0.278 -0.777 0.101 RESID 255 (L): -2.088 0.133 -0.098 -1.027 2.852 0.106 RESID 256 (K): -6.397 0.289 -0.557 -2.339 0.983 0.261 RESID 257 (E): 0.053 0.252 ----- 0.434 -1.128 -0.410 RESID 258 (P): ----- -0.214 ----- -1.011 -0.458 ----- RESID 259 (P): ----- -0.152 0.272 0.011 -0.256 ----- RESID 260 (K): -1.904 0.066 -0.037 -0.245 0.647 -0.000 RESID 261 (G): -2.472 ----- 0.409 0.208 ----- -0.005 RESID 262 (T): 3.588 0.094 -0.337 0.454 1.722 -0.156 RESID 263 (W): -1.687 -0.221 -2.167 2.021 0.811 0.918 RESID 264 (Y): -3.419 0.707 -1.221 -1.273 3.255 -1.083 RESID 265 (C): 4.125 0.277 ----- 1.816 2.268 1.459 RESID 266 (P): ----- 0.084 0.316 -0.423 0.492 ----- RESID 267 (E): -1.358 0.212 -0.324 -0.546 3.298 -0.159 RESID 268 (C): 5.328 -0.232 -1.077 -0.049 4.053 0.448 RESID 269 (K): -0.155 -0.540 -2.022 -0.987 0.575 -0.068 RESID 270 (I): 3.866 -0.057 ----- -0.879 -0.033 -0.079 DATA CS_STAT_INFO N RMS: 5.826 ppm Count: 43 Average Difference: 1.164 +/- 5.776 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 51 Average Difference: 0.045 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 42 Average Difference: -0.267 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 1.602 ppm Count: 48 Average Difference: -0.217 +/- 1.605 ppm DATA CS_STAT_INFO CB RMS: 1.842 ppm Count: 45 Average Difference: -0.814 +/- 1.671 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 43 Average Difference: -0.037 +/- 0.732 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 223 (L): N 123.588 123.588 127.410 -3.822 RESID 223 (L): HA 4.037 4.037 4.357 -0.320 RESID 223 (L): C 175.379 175.379 174.732 0.647 RESID 223 (L): CA 53.419 53.419 54.372 -0.953 RESID 223 (L): CB 42.760 42.760 41.069 1.691 RESID 223 (L): H 7.948 7.948 8.034 -0.086 RESID 224 (Y): N 120.500 120.500 124.351 -3.851 RESID 224 (Y): HA 4.859 4.859 4.678 0.181 RESID 224 (Y): C 174.240 174.240 174.049 0.191 RESID 224 (Y): CA 57.122 57.122 57.286 -0.164 RESID 224 (Y): CB 42.671 42.671 40.964 1.707 RESID 224 (Y): H 8.325 8.325 7.723 0.602 RESID 225 (C): N 115.156 115.156 122.469 -7.313 RESID 225 (C): HA 3.217 3.217 4.455 -1.238 RESID 225 (C): C 174.113 174.113 173.661 0.452 RESID 225 (C): CA 60.082 60.082 58.570 1.512 RESID 225 (C): CB 29.992 29.992 30.456 -0.464 RESID 225 (C): H 7.140 7.140 8.842 -1.702 RESID 226 (F): N 125.237 125.237 123.451 1.786 RESID 226 (F): HA 3.771 3.771 4.290 -0.519 RESID 226 (F): C 178.315 178.315 176.430 1.885 RESID 226 (F): CA 59.592 59.592 60.888 -1.296 RESID 226 (F): CB 38.649 38.649 39.294 -0.645 RESID 226 (F): H 8.041 8.041 9.053 -1.012 RESID 227 (C): N 117.426 117.426 115.844 1.582 RESID 227 (C): HA 4.493 4.493 4.297 0.196 RESID 227 (C): C 174.749 174.749 174.633 0.116 RESID 227 (C): CA 59.028 59.028 58.957 0.071 RESID 227 (C): CB 29.453 29.453 27.476 1.977 RESID 227 (C): H 7.298 7.298 8.417 -1.119 RESID 228 (Q): N 119.767 119.767 117.630 2.137 RESID 228 (Q): HA 3.901 3.901 4.050 -0.149 RESID 228 (Q): C 173.816 173.816 174.584 -0.768 RESID 228 (Q): CA 55.861 55.861 56.948 -1.087 RESID 228 (Q): CB 27.155 27.155 26.425 0.730 RESID 228 (Q): H 7.641 7.641 7.866 -0.225 RESID 229 (R): N 118.142 118.142 120.384 -2.242 RESID 229 (R): HA 4.874 4.874 4.625 0.249 RESID 229 (R): C 176.249 176.249 174.329 1.920 RESID 229 (R): CA 55.006 55.006 54.916 0.090 RESID 229 (R): CB 36.452 36.452 32.846 3.606 RESID 229 (R): H 7.989 7.989 7.971 0.018 RESID 230 (V): N 112.689 112.689 118.498 -5.809 RESID 230 (V): HA 4.540 4.540 4.370 0.170 RESID 230 (V): C 176.016 176.016 175.775 0.241 RESID 230 (V): CA 61.340 61.340 60.792 0.548 RESID 230 (V): CB 32.878 32.878 33.449 -0.571 RESID 230 (V): H 7.898 7.898 8.214 -0.316 RESID 231 (S): N 114.642 114.642 114.280 0.362 RESID 231 (S): HA 4.001 4.001 4.586 -0.585 RESID 231 (S): C 174.254 174.254 174.397 -0.143 RESID 231 (S): CA 59.148 59.148 57.588 1.560 RESID 231 (S): CB 63.231 63.231 65.123 -1.892 RESID 231 (S): H 8.652 8.652 7.877 0.775 RESID 232 (F): N 119.930 119.930 124.565 -4.635 RESID 232 (F): HA 4.607 4.607 4.562 0.045 RESID 232 (F): C 174.431 174.431 175.711 -1.280 RESID 232 (F): CA 57.609 57.609 58.062 -0.453 RESID 232 (F): CB 39.959 39.959 39.446 0.513 RESID 232 (F): H 7.301 7.301 9.063 -1.762 RESID 233 (G): N 108.767 108.767 106.753 2.014 RESID 233 (G): C 173.193 173.193 173.430 -0.237 RESID 233 (G): CA 45.619 45.619 44.830 0.789 RESID 233 (G): H 8.615 8.615 8.075 0.540 RESID 234 (E): N 121.866 121.866 121.509 0.357 RESID 234 (E): HA 3.964 3.964 4.702 -0.738 RESID 234 (E): C 176.178 176.178 175.405 0.773 RESID 234 (E): CA 56.180 56.180 55.904 0.276 RESID 234 (E): CB 27.966 27.966 30.163 -2.197 RESID 234 (E): H 8.209 8.209 8.451 -0.242 RESID 235 (M): N 122.508 122.508 122.985 -0.477 RESID 235 (M): HA 5.404 5.404 5.122 0.282 RESID 235 (M): C 174.696 174.696 175.105 -0.409 RESID 235 (M): CA 53.308 53.308 54.042 -0.734 RESID 235 (M): CB 35.941 35.941 35.651 0.291 RESID 235 (M): H 8.216 8.216 8.994 -0.778 RESID 236 (V): HA 4.664 4.664 3.980 0.684 RESID 236 (V): CA 58.706 58.706 59.311 -0.605 RESID 236 (V): CB 35.196 35.196 33.638 1.558 RESID 237 (A): N 101.053 101.053 130.105 -29.052 RESID 237 (A): HA 4.482 4.482 4.263 0.219 RESID 237 (A): C 176.645 176.645 176.394 0.251 RESID 237 (A): CA 49.899 49.899 50.730 -0.831 RESID 237 (A): CB 17.978 17.978 19.215 -1.237 RESID 237 (A): H 7.980 7.980 8.028 -0.048 RESID 238 (C): N 123.507 123.507 124.615 -1.108 RESID 238 (C): HA 4.704 4.704 5.089 -0.385 RESID 238 (C): C 176.963 176.963 174.822 2.141 RESID 238 (C): CA 59.436 59.436 57.752 1.685 RESID 238 (C): CB 33.071 33.071 27.820 5.251 RESID 238 (C): H 8.236 8.236 8.217 0.019 RESID 239 (D): N 128.517 128.517 130.546 -2.029 RESID 239 (D): HA 4.683 4.683 4.456 0.227 RESID 239 (D): C 176.136 176.136 175.314 0.822 RESID 239 (D): CA 56.231 56.231 54.544 1.687 RESID 239 (D): CB 41.347 41.347 40.409 0.938 RESID 239 (D): H 8.884 8.884 8.147 0.737 RESID 240 (G): N 119.962 119.962 109.626 10.336 RESID 240 (G): CA 43.383 43.383 42.917 0.466 RESID 240 (G): H 10.294 10.294 7.435 2.859 RESID 241 (P): HA 4.346 4.346 4.294 0.052 RESID 241 (P): C 177.128 177.128 176.608 0.520 RESID 241 (P): CA 64.238 64.238 63.649 0.589 RESID 241 (P): CB 32.150 32.150 32.356 -0.206 RESID 242 (N): N 117.169 117.169 118.634 -1.465 RESID 242 (N): HA 4.895 4.895 4.864 0.031 RESID 242 (N): C 174.339 174.339 173.776 0.563 RESID 242 (N): CA 51.697 51.697 52.620 -0.923 RESID 242 (N): CB 39.282 39.282 39.350 -0.068 RESID 242 (N): H 8.817 8.817 8.375 0.442 RESID 243 (C): N 123.449 123.449 122.089 1.360 RESID 243 (C): HA 3.558 3.558 4.618 -1.060 RESID 243 (C): C 177.191 177.191 174.864 2.327 RESID 243 (C): CA 63.177 63.177 58.820 4.357 RESID 243 (C): CB 30.857 30.857 28.486 2.371 RESID 243 (C): H 7.180 7.180 8.769 -1.589 RESID 244 (K): N 128.071 128.071 125.459 2.612 RESID 244 (K): HA 3.892 3.892 4.062 -0.170 RESID 244 (K): C 177.282 177.282 176.202 1.080 RESID 244 (K): CA 58.476 58.476 57.718 0.758 RESID 244 (K): CB 32.525 32.525 32.795 -0.270 RESID 244 (K): H 8.599 8.599 8.408 0.191 RESID 245 (Y): N 118.447 118.447 116.499 1.948 RESID 245 (Y): HA 4.717 4.717 4.467 0.250 RESID 245 (Y): C 177.944 177.944 176.033 1.911 RESID 245 (Y): CA 58.352 58.352 57.339 1.013 RESID 245 (Y): CB 40.137 40.137 36.892 3.245 RESID 245 (Y): H 8.000 8.000 8.459 -0.459 RESID 246 (E): N 118.160 118.160 119.234 -1.074 RESID 246 (E): HA 3.808 3.808 4.021 -0.213 RESID 246 (E): C 175.841 175.841 176.829 -0.988 RESID 246 (E): CA 63.429 63.429 58.903 4.526 RESID 246 (E): CB 30.123 30.123 29.469 0.654 RESID 246 (E): H 8.893 8.893 7.371 1.522 RESID 247 (W): N 122.482 122.482 118.850 3.632 RESID 247 (W): HA 5.290 5.290 4.544 0.746 RESID 247 (W): C 174.811 174.811 175.222 -0.411 RESID 247 (W): CA 55.906 55.906 58.070 -2.164 RESID 247 (W): CB 32.992 32.992 29.814 3.178 RESID 247 (W): H 8.858 8.858 7.767 1.091 RESID 248 (F): N 116.496 116.496 119.992 -3.496 RESID 248 (F): HA 4.657 4.657 4.829 -0.172 RESID 248 (F): C 176.072 176.072 174.300 1.772 RESID 248 (F): CA 56.114 56.114 56.014 0.100 RESID 248 (F): CB 42.586 42.586 43.429 -0.843 RESID 248 (F): H 9.214 9.214 8.239 0.975 RESID 249 (H): N 121.988 121.988 121.956 0.032 RESID 249 (H): HA 4.801 4.801 5.128 -0.327 RESID 249 (H): C 178.067 178.067 176.199 1.868 RESID 249 (H): CA 57.861 57.861 55.447 2.413 RESID 249 (H): CB 30.169 30.169 30.080 0.089 RESID 249 (H): H 8.425 8.425 7.872 0.553 RESID 250 (Y): N 125.011 125.011 124.898 0.113 RESID 250 (Y): HA 3.881 3.881 3.999 -0.118 RESID 250 (Y): C 178.897 178.897 177.125 1.772 RESID 250 (Y): CA 61.305 61.305 62.728 -1.423 RESID 250 (Y): CB 36.633 36.633 38.035 -1.401 RESID 250 (Y): H 8.506 8.506 8.925 -0.419 RESID 251 (D): N 114.145 114.145 118.681 -4.536 RESID 251 (D): HA 4.615 4.615 4.446 0.169 RESID 251 (D): C 179.220 179.220 178.805 0.415 RESID 251 (D): CA 57.333 57.333 57.325 0.008 RESID 251 (D): CB 40.576 40.576 40.744 -0.168 RESID 251 (D): H 9.037 9.037 8.417 0.620 RESID 252 (C): N 118.455 118.455 118.604 -0.149 RESID 252 (C): HA 4.220 4.220 4.422 -0.202 RESID 252 (C): C 176.843 176.843 176.662 0.181 RESID 252 (C): CA 62.814 62.814 61.674 1.140 RESID 252 (C): CB 29.902 29.902 27.159 2.743 RESID 252 (C): H 7.340 7.340 8.127 -0.787 RESID 253 (V): N 106.597 106.597 115.844 -9.247 RESID 253 (V): HA 4.723 4.723 4.287 0.436 RESID 253 (V): C 174.240 174.240 175.852 -1.612 RESID 253 (V): CA 60.181 60.181 62.664 -2.483 RESID 253 (V): CB 31.314 31.314 32.008 -0.694 RESID 253 (V): H 7.204 7.204 7.726 -0.522 RESID 254 (N): N 116.291 116.291 115.118 1.173 RESID 254 (N): HA 4.378 4.378 4.354 0.024 RESID 254 (N): C 174.226 174.226 174.455 -0.229 RESID 254 (N): CA 54.582 54.582 54.493 0.089 RESID 254 (N): CB 37.360 37.360 36.934 0.427 RESID 254 (N): H 7.689 7.689 7.871 -0.182 RESID 255 (L): N 118.583 118.583 119.831 -1.248 RESID 255 (L): HA 4.398 4.398 4.321 0.077 RESID 255 (L): C 177.013 177.013 176.628 0.385 RESID 255 (L): CA 54.242 54.242 54.996 -0.754 RESID 255 (L): CB 44.055 44.055 41.568 2.487 RESID 255 (L): H 7.964 7.964 7.487 0.477 RESID 256 (K): N 119.435 119.435 125.367 -5.932 RESID 256 (K): HA 4.426 4.426 4.186 0.240 RESID 256 (K): C 175.527 175.527 176.114 -0.587 RESID 256 (K): CA 55.595 55.595 57.557 -1.962 RESID 256 (K): CB 34.121 34.121 33.238 0.883 RESID 256 (K): H 8.724 8.724 8.632 0.092 RESID 257 (E): N 117.177 117.177 119.283 -2.106 RESID 257 (E): HA 4.803 4.803 4.513 0.290 RESID 257 (E): CA 53.258 53.258 53.364 -0.106 RESID 257 (E): CB 30.332 30.332 30.647 -0.315 RESID 257 (E): H 7.457 7.457 8.063 -0.606 RESID 258 (P): HA 4.474 4.474 4.693 -0.219 RESID 258 (P): CA 61.331 61.331 62.115 -0.784 RESID 258 (P): CB 30.980 30.980 31.522 -0.542 RESID 259 (P): HA 4.325 4.325 4.548 -0.223 RESID 259 (P): C 176.772 176.772 177.156 -0.384 RESID 259 (P): CA 62.673 62.673 62.943 -0.270 RESID 259 (P): CB 32.154 32.154 32.568 -0.414 RESID 260 (K): N 122.454 122.454 122.887 -0.433 RESID 260 (K): HA 4.299 4.299 4.323 -0.024 RESID 260 (K): C 176.730 176.730 176.830 -0.100 RESID 260 (K): CA 56.086 56.086 56.884 -0.798 RESID 260 (K): CB 32.547 32.547 32.514 0.033 RESID 260 (K): H 8.582 8.582 8.546 0.036 RESID 261 (G): N 110.981 110.981 110.586 0.395 RESID 261 (G): C 173.420 173.420 173.610 -0.190 RESID 261 (G): CA 44.793 44.793 43.976 0.817 RESID 261 (G): H 8.033 8.033 7.973 0.060 RESID 262 (T): N 116.671 116.671 113.104 3.567 RESID 262 (T): HA 4.167 4.167 4.163 0.004 RESID 262 (T): C 173.978 173.978 174.216 -0.238 RESID 262 (T): CA 62.105 62.105 62.877 -0.772 RESID 262 (T): CB 70.480 70.480 68.849 1.631 RESID 262 (T): H 7.999 7.999 8.230 -0.232 RESID 263 (W): N 127.611 127.611 129.899 -2.288 RESID 263 (W): HA 4.316 4.316 4.857 -0.541 RESID 263 (W): C 172.019 172.019 173.769 -1.750 RESID 263 (W): CA 59.469 59.469 56.149 3.320 RESID 263 (W): CB 31.310 31.310 30.768 0.542 RESID 263 (W): H 9.193 9.193 8.533 0.660 RESID 264 (Y): N 123.004 123.004 128.281 -5.277 RESID 264 (Y): HA 5.058 5.058 4.538 0.520 RESID 264 (Y): C 173.605 173.605 175.274 -1.669 RESID 264 (Y): CA 54.381 54.381 56.369 -1.988 RESID 264 (Y): CB 41.766 41.766 37.718 4.048 RESID 264 (Y): H 6.701 6.701 8.094 -1.393 RESID 265 (C): N 126.052 126.052 123.111 2.941 RESID 265 (C): HA 3.652 3.652 3.715 -0.063 RESID 265 (C): CA 57.264 57.264 55.694 1.570 RESID 265 (C): CB 29.034 29.034 26.700 2.334 RESID 265 (C): H 9.180 9.180 7.953 1.227 RESID 266 (P): HA 4.031 4.031 3.854 0.177 RESID 266 (P): C 178.125 178.125 178.319 -0.194 RESID 266 (P): CA 65.305 65.305 66.203 -0.898 RESID 266 (P): CB 32.255 32.255 31.568 0.687 RESID 267 (E): N 116.083 116.083 118.004 -1.921 RESID 267 (E): HA 4.230 4.230 4.051 0.179 RESID 267 (E): C 178.032 178.032 178.567 -0.535 RESID 267 (E): CA 58.372 58.372 58.562 -0.190 RESID 267 (E): CB 31.390 31.390 27.801 3.589 RESID 267 (E): H 8.123 8.123 8.622 -0.499 RESID 268 (C): N 123.034 123.034 119.691 3.343 RESID 268 (C): HA 3.961 3.961 4.255 -0.294 RESID 268 (C): C 175.782 175.782 176.309 -0.527 RESID 268 (C): CA 62.290 62.290 61.943 0.347 RESID 268 (C): CB 30.916 30.916 26.302 4.614 RESID 268 (C): H 8.259 8.259 7.925 0.334 RESID 269 (K): N 118.837 118.837 118.181 0.656 RESID 269 (K): HA 3.546 3.546 3.960 -0.414 RESID 269 (K): C 175.457 175.457 177.646 -2.189 RESID 269 (K): CA 57.066 57.066 57.924 -0.858 RESID 269 (K): CB 32.513 32.513 32.859 -0.346 RESID 269 (K): H 7.513 7.513 7.716 -0.203 RESID 270 (I): N 122.501 122.501 112.544 9.957 RESID 270 (I): HA 3.998 3.998 4.377 -0.379 RESID 270 (I): CA 61.024 61.024 61.073 -0.049 RESID 270 (I): CB 38.645 38.645 39.097 -0.452 RESID 270 (I): H 7.508 7.508 7.630 -0.122 N HA C CA CB H RESID 224 (Y): -3.851 0.181 0.191 -0.164 1.707 0.602 RESID 225 (C): -7.313 -1.238 0.452 1.512 -0.464 -1.702 RESID 226 (F): 1.786 -0.519 1.885 -1.296 -0.645 -1.012 RESID 227 (C): 1.582 0.196 0.116 0.071 1.977 -1.119 RESID 228 (Q): 2.137 -0.149 -0.768 -1.087 0.730 -0.225 RESID 229 (R): -2.242 0.249 1.920 0.090 3.606 0.018 RESID 230 (V): -5.809 0.170 0.241 0.548 -0.571 -0.316 RESID 231 (S): 0.362 -0.585 -0.143 1.560 -1.892 0.775 RESID 232 (F): -4.635 0.045 -1.280 -0.453 0.513 -1.762 RESID 233 (G): 2.014 ----- -0.237 0.789 ----- 0.540 RESID 234 (E): 0.357 -0.738 0.773 0.276 -2.197 -0.242 RESID 235 (M): -0.477 0.282 -0.409 -0.734 0.291 -0.778 RESID 236 (V): ----- 0.684 ----- -0.605 1.558 ----- RESID 237 (A): -29.052 0.219 0.251 -0.831 -1.237 -0.048 RESID 238 (C): -1.108 -0.385 2.141 1.685 5.251 0.019 RESID 239 (D): -2.029 0.227 0.822 1.687 0.938 0.737 RESID 240 (G): 10.336 ----- ----- 0.466 ----- 2.859 RESID 241 (P): ----- 0.052 0.520 0.589 -0.206 ----- RESID 242 (N): -1.465 0.031 0.563 -0.923 -0.068 0.442 RESID 243 (C): 1.360 -1.060 2.327 4.357 2.371 -1.589 RESID 244 (K): 2.612 -0.170 1.080 0.758 -0.270 0.191 RESID 245 (Y): 1.948 0.250 1.911 1.013 3.245 -0.459 RESID 246 (E): -1.074 -0.213 -0.988 4.526 0.654 1.522 RESID 247 (W): 3.632 0.746 -0.411 -2.164 3.178 1.091 RESID 248 (F): -3.496 -0.172 1.772 0.100 -0.843 0.975 RESID 249 (H): 0.032 -0.327 1.868 2.413 0.089 0.553 RESID 250 (Y): 0.113 -0.118 1.772 -1.423 -1.401 -0.419 RESID 251 (D): -4.536 0.169 0.415 0.008 -0.168 0.620 RESID 252 (C): -0.149 -0.202 0.181 1.140 2.743 -0.787 RESID 253 (V): -9.247 0.436 -1.612 -2.483 -0.694 -0.522 RESID 254 (N): 1.173 0.024 -0.229 0.089 0.427 -0.182 RESID 255 (L): -1.248 0.077 0.385 -0.754 2.487 0.477 RESID 256 (K): -5.932 0.240 -0.587 -1.962 0.883 0.092 RESID 257 (E): -2.106 0.290 ----- -0.106 -0.315 -0.606 RESID 258 (P): ----- -0.219 ----- -0.784 -0.542 ----- RESID 259 (P): ----- -0.223 -0.384 -0.270 -0.414 ----- RESID 260 (K): -0.433 -0.024 -0.100 -0.798 0.033 0.036 RESID 261 (G): 0.395 ----- -0.190 0.817 ----- 0.060 RESID 262 (T): 3.567 0.004 -0.238 -0.772 1.631 -0.232 RESID 263 (W): -2.288 -0.541 -1.750 3.320 0.542 0.660 RESID 264 (Y): -5.277 0.520 -1.669 -1.988 4.048 -1.393 RESID 265 (C): 2.941 -0.063 ----- 1.570 2.334 1.227 RESID 266 (P): ----- 0.177 -0.194 -0.898 0.687 ----- RESID 267 (E): -1.921 0.179 -0.535 -0.190 3.589 -0.499 RESID 268 (C): 3.343 -0.294 -0.527 0.347 4.614 0.334 RESID 269 (K): 0.656 -0.414 -2.189 -0.858 -0.346 -0.203 RESID 270 (I): 9.957 -0.379 ----- -0.049 -0.452 -0.122 DATA CS_STAT_INFO N RMS: 5.853 ppm Count: 43 Average Difference: 1.144 +/- 5.808 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 51 Average Difference: 0.064 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 42 Average Difference: -0.186 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.484 ppm Count: 48 Average Difference: -0.150 +/- 1.492 ppm DATA CS_STAT_INFO CB RMS: 1.946 ppm Count: 45 Average Difference: -0.869 +/- 1.761 ppm DATA CS_STAT_INFO HN RMS: 0.879 ppm Count: 43 Average Difference: 0.011 +/- 0.890 ppm