For BMRB entry 17741: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 122.649 0.882 RESID 335 (R): HA 4.411 4.411 4.624 -0.213 RESID 335 (R): C 176.473 176.473 176.228 0.245 RESID 335 (R): CA 56.571 56.571 55.199 1.372 RESID 335 (R): CB 31.352 31.352 30.968 0.384 RESID 335 (R): H 9.347 9.347 8.690 0.657 RESID 336 (L): N 121.545 121.545 122.885 -1.340 RESID 336 (L): HA 4.293 4.293 4.315 -0.022 RESID 336 (L): C 178.837 178.837 178.090 0.747 RESID 336 (L): CA 54.652 54.652 55.047 -0.395 RESID 336 (L): CB 43.365 43.365 41.911 1.454 RESID 336 (L): H 8.556 8.556 8.495 0.061 RESID 337 (L): HA 3.441 3.441 2.815 0.626 RESID 337 (L): C 177.908 177.908 178.175 -0.267 RESID 337 (L): CA 58.771 58.771 58.436 0.335 RESID 337 (L): CB 40.192 40.192 41.702 -1.510 RESID 338 (W): N 114.624 114.624 117.011 -2.387 RESID 338 (W): HA 3.785 3.785 4.297 -0.512 RESID 338 (W): C 175.318 175.318 177.613 -2.295 RESID 338 (W): CA 59.891 59.891 59.688 0.203 RESID 338 (W): CB 28.359 28.359 28.156 0.203 RESID 338 (W): H 7.515 7.515 7.292 0.223 RESID 339 (D): HA 3.813 3.813 4.206 -0.393 RESID 339 (D): C 177.355 177.355 177.666 -0.311 RESID 339 (D): CA 56.291 56.291 56.476 -0.185 RESID 339 (D): CB 41.591 41.591 40.115 1.476 RESID 340 (Y): N 120.906 120.906 120.444 0.462 RESID 340 (Y): HA 3.897 3.897 4.057 -0.160 RESID 340 (Y): C 177.011 177.011 177.328 -0.317 RESID 340 (Y): CA 61.913 61.913 60.949 0.964 RESID 340 (Y): CB 39.482 39.482 38.472 1.010 RESID 340 (Y): H 8.005 8.005 7.856 0.149 RESID 341 (V): N 115.016 115.016 118.533 -3.517 RESID 341 (V): HA 2.992 2.992 3.208 -0.216 RESID 341 (V): C 176.751 176.751 177.038 -0.287 RESID 341 (V): CA 66.910 66.910 65.339 1.571 RESID 341 (V): CB 30.968 30.968 30.149 0.819 RESID 341 (V): H 8.287 8.287 7.898 0.389 RESID 342 (Y): N 119.030 119.030 119.286 -0.256 RESID 342 (Y): HA 3.641 3.641 3.868 -0.227 RESID 342 (Y): C 178.659 178.659 177.733 0.926 RESID 342 (Y): CA 63.010 63.010 62.830 0.180 RESID 342 (Y): CB 38.212 38.212 37.749 0.463 RESID 342 (Y): H 7.673 7.673 7.583 0.090 RESID 343 (Q): N 119.113 119.113 118.836 0.277 RESID 343 (Q): HA 3.828 3.828 4.104 -0.276 RESID 343 (Q): C 179.955 179.955 177.810 2.145 RESID 343 (Q): CA 58.871 58.871 58.416 0.455 RESID 343 (Q): CB 27.514 27.514 27.823 -0.309 RESID 343 (Q): H 8.161 8.161 7.602 0.559 RESID 344 (L): N 121.401 121.401 118.963 2.438 RESID 344 (L): HA 3.611 3.611 3.761 -0.150 RESID 344 (L): C 179.789 179.789 178.570 1.219 RESID 344 (L): CA 58.043 58.043 56.640 1.403 RESID 344 (L): CB 41.598 41.598 41.476 0.122 RESID 344 (L): H 7.825 7.825 7.297 0.528 RESID 345 (L): N 116.853 116.853 117.923 -1.070 RESID 345 (L): HA 3.504 3.504 3.716 -0.212 RESID 345 (L): C 178.149 178.149 179.027 -0.878 RESID 345 (L): CA 56.473 56.473 56.576 -0.103 RESID 345 (L): CB 41.322 41.322 40.704 0.618 RESID 345 (L): H 7.503 7.503 8.002 -0.499 RESID 346 (S): N 112.491 112.491 111.693 0.798 RESID 346 (S): HA 4.522 4.522 4.624 -0.102 RESID 346 (S): C 172.441 172.441 173.823 -1.382 RESID 346 (S): CA 58.859 58.859 59.414 -0.555 RESID 346 (S): CB 63.987 63.987 63.917 0.070 RESID 346 (S): H 7.277 7.277 7.594 -0.317 RESID 347 (D): N 122.161 122.161 120.293 1.868 RESID 347 (D): HA 4.966 4.966 4.925 0.041 RESID 347 (D): C 175.692 175.692 176.424 -0.732 RESID 347 (D): CA 52.805 52.805 52.936 -0.131 RESID 347 (D): CB 43.392 43.392 43.310 0.082 RESID 347 (D): H 7.345 7.345 7.288 0.057 RESID 348 (S): N 120.164 120.164 121.988 -1.824 RESID 348 (S): HA 4.356 4.356 4.256 0.100 RESID 348 (S): C 176.200 176.200 176.077 0.123 RESID 348 (S): CA 61.207 61.207 60.938 0.269 RESID 348 (S): CB 63.226 63.226 63.179 0.047 RESID 348 (S): H 8.686 8.686 8.862 -0.176 RESID 349 (R): N 122.701 122.701 122.096 0.605 RESID 349 (R): HA 4.105 4.105 3.952 0.153 RESID 349 (R): C 178.120 178.120 176.540 1.580 RESID 349 (R): CA 58.604 58.604 57.879 0.725 RESID 349 (R): CB 29.854 29.854 29.276 0.578 RESID 349 (R): H 8.597 8.597 7.658 0.939 RESID 350 (Y): N 116.257 116.257 116.926 -0.669 RESID 350 (Y): HA 4.884 4.884 4.663 0.221 RESID 350 (Y): C 176.977 176.977 175.459 1.518 RESID 350 (Y): CA 58.758 58.758 56.714 2.044 RESID 350 (Y): CB 37.602 37.602 38.809 -1.207 RESID 350 (Y): H 8.285 8.285 7.370 0.915 RESID 351 (E): N 120.807 120.807 120.272 0.535 RESID 351 (E): HA 4.454 4.454 4.374 0.080 RESID 351 (E): C 176.277 176.277 177.048 -0.771 RESID 351 (E): CA 59.135 59.135 58.147 0.988 RESID 351 (E): CB 29.674 29.674 29.060 0.614 RESID 351 (E): H 7.527 7.527 7.748 -0.221 RESID 352 (N): N 114.501 114.501 116.163 -1.662 RESID 352 (N): HA 4.471 4.471 4.505 -0.034 RESID 352 (N): C 174.426 174.426 175.879 -1.453 RESID 352 (N): CA 54.002 54.002 54.829 -0.827 RESID 352 (N): CB 36.943 36.943 38.477 -1.534 RESID 352 (N): H 8.647 8.647 7.981 0.666 RESID 353 (F): N 115.528 115.528 115.543 -0.015 RESID 353 (F): HA 4.751 4.751 4.762 -0.011 RESID 353 (F): C 176.374 176.374 175.775 0.599 RESID 353 (F): CA 59.617 59.617 58.046 1.571 RESID 353 (F): CB 41.431 41.431 41.045 0.386 RESID 353 (F): H 8.578 8.578 7.713 0.865 RESID 354 (I): N 120.520 120.520 118.484 2.036 RESID 354 (I): HA 5.063 5.063 4.969 0.094 RESID 354 (I): C 170.331 170.331 172.942 -2.611 RESID 354 (I): CA 59.835 59.835 60.708 -0.873 RESID 354 (I): CB 40.605 40.605 41.945 -1.340 RESID 354 (I): H 8.436 8.436 8.570 -0.134 RESID 355 (R): N 121.401 121.401 121.561 -0.160 RESID 355 (R): HA 4.916 4.916 4.834 0.082 RESID 355 (R): C 175.099 175.099 174.084 1.015 RESID 355 (R): CA 54.461 54.461 54.892 -0.430 RESID 355 (R): CB 33.662 33.662 33.762 -0.100 RESID 355 (R): H 8.668 8.668 9.093 -0.425 RESID 356 (W): N 122.022 122.022 124.258 -2.236 RESID 356 (W): HA 4.894 4.894 4.850 0.044 RESID 356 (W): C 176.606 176.606 176.962 -0.356 RESID 356 (W): CA 57.835 57.835 57.683 0.152 RESID 356 (W): CB 30.564 30.564 29.576 0.988 RESID 356 (W): H 9.149 9.149 8.980 0.169 RESID 357 (E): N 125.415 125.415 125.302 0.113 RESID 357 (E): HA 4.686 4.686 4.399 0.287 RESID 357 (E): C 176.709 176.709 176.256 0.453 RESID 357 (E): CA 56.939 56.939 58.305 -1.366 RESID 357 (E): CB 31.545 31.545 30.905 0.640 RESID 357 (E): H 9.524 9.524 8.728 0.796 RESID 358 (D): N 116.214 116.214 118.989 -2.775 RESID 358 (D): HA 4.759 4.759 4.859 -0.100 RESID 358 (D): C 176.124 176.124 175.459 0.665 RESID 358 (D): CA 53.481 53.481 53.512 -0.031 RESID 358 (D): CB 41.921 41.921 42.331 -0.410 RESID 358 (D): H 7.828 7.828 8.223 -0.395 RESID 359 (K): N 127.750 127.750 125.695 2.055 RESID 359 (K): HA 3.162 3.162 2.889 0.273 RESID 359 (K): C 178.683 178.683 177.608 1.075 RESID 359 (K): CA 60.173 60.173 59.137 1.036 RESID 359 (K): CB 32.728 32.728 32.192 0.536 RESID 359 (K): H 9.221 9.221 8.588 0.633 RESID 360 (E): N 119.608 119.608 116.597 3.011 RESID 360 (E): HA 3.923 3.923 4.084 -0.161 RESID 360 (E): C 178.598 178.598 178.470 0.128 RESID 360 (E): CA 59.512 59.512 58.101 1.411 RESID 360 (E): CB 29.188 29.188 29.509 -0.321 RESID 360 (E): H 8.343 8.343 8.321 0.022 RESID 361 (S): N 113.313 113.313 114.208 -0.895 RESID 361 (S): HA 4.485 4.485 4.499 -0.014 RESID 361 (S): C 172.284 172.284 173.660 -1.376 RESID 361 (S): CA 58.745 58.745 58.239 0.506 RESID 361 (S): CB 63.728 63.728 63.555 0.173 RESID 361 (S): H 7.466 7.466 7.700 -0.234 RESID 362 (K): N 115.197 115.197 116.632 -1.435 RESID 362 (K): HA 3.894 3.894 3.874 0.020 RESID 362 (K): C 175.489 175.489 175.055 0.434 RESID 362 (K): CA 57.641 57.641 57.151 0.490 RESID 362 (K): CB 29.811 29.811 29.643 0.168 RESID 362 (K): H 7.741 7.741 7.503 0.238 RESID 363 (I): N 118.359 118.359 119.413 -1.054 RESID 363 (I): HA 5.356 5.356 5.041 0.315 RESID 363 (I): C 177.019 177.019 175.718 1.301 RESID 363 (I): CA 60.455 60.455 61.071 -0.616 RESID 363 (I): CB 40.081 40.081 39.734 0.347 RESID 363 (I): H 8.268 8.268 8.483 -0.215 RESID 364 (F): N 128.287 128.287 125.351 2.936 RESID 364 (F): HA 5.576 5.576 5.713 -0.137 RESID 364 (F): C 170.447 170.447 172.890 -2.443 RESID 364 (F): CA 55.128 55.128 55.556 -0.428 RESID 364 (F): CB 44.010 44.010 43.000 1.010 RESID 364 (F): H 9.962 9.962 9.443 0.519 RESID 365 (R): N 120.900 120.900 121.503 -0.603 RESID 365 (R): HA 5.486 5.486 5.207 0.279 RESID 365 (R): C 176.462 176.462 175.245 1.217 RESID 365 (R): CA 53.609 53.609 53.725 -0.116 RESID 365 (R): CB 36.518 36.518 33.627 2.891 RESID 365 (R): H 9.427 9.427 9.321 0.106 RESID 366 (I): N 125.534 125.534 127.665 -2.131 RESID 366 (I): HA 4.209 4.209 4.226 -0.017 RESID 366 (I): C 173.899 173.899 175.387 -1.488 RESID 366 (I): CA 63.033 63.033 62.394 0.639 RESID 366 (I): CB 37.889 37.889 37.852 0.037 RESID 366 (I): H 8.643 8.643 9.104 -0.461 RESID 367 (V): N 129.194 129.194 127.942 1.252 RESID 367 (V): HA 3.679 3.679 3.962 -0.283 RESID 367 (V): C 175.919 175.919 176.330 -0.411 RESID 367 (V): CA 64.068 64.068 64.440 -0.372 RESID 367 (V): CB 32.884 32.884 32.168 0.716 RESID 367 (V): H 7.841 7.841 8.453 -0.612 RESID 368 (D): N 114.969 114.969 117.667 -2.698 RESID 368 (D): HA 5.222 5.222 5.075 0.147 RESID 368 (D): C 173.227 173.227 174.575 -1.348 RESID 368 (D): CA 50.238 50.238 51.273 -1.035 RESID 368 (D): CB 42.181 42.181 43.016 -0.835 RESID 368 (D): H 7.316 7.316 8.120 -0.804 RESID 369 (P): HA 3.809 3.809 4.098 -0.289 RESID 369 (P): C 177.958 177.958 178.438 -0.480 RESID 369 (P): CA 65.612 65.612 65.048 0.564 RESID 369 (P): CB 31.068 31.068 31.760 -0.692 RESID 370 (N): N 115.480 115.480 117.481 -2.001 RESID 370 (N): HA 4.604 4.604 4.521 0.083 RESID 370 (N): C 178.566 178.566 177.839 0.727 RESID 370 (N): CA 56.471 56.471 56.339 0.132 RESID 370 (N): CB 38.068 38.068 38.220 -0.152 RESID 370 (N): H 8.094 8.094 8.000 0.094 RESID 371 (G): N 111.371 111.371 107.988 3.383 RESID 371 (G): C 176.018 176.018 175.577 0.441 RESID 371 (G): CA 47.862 47.862 46.219 1.643 RESID 371 (G): H 8.632 8.632 9.171 -0.539 RESID 372 (L): N 122.901 122.901 122.373 0.528 RESID 372 (L): HA 4.035 4.035 4.213 -0.178 RESID 372 (L): C 177.704 177.704 178.542 -0.838 RESID 372 (L): CA 57.913 57.913 57.010 0.903 RESID 372 (L): CB 42.136 42.136 41.331 0.805 RESID 372 (L): H 8.876 8.876 7.793 1.083 RESID 373 (A): N 120.103 120.103 121.471 -1.368 RESID 373 (A): HA 4.462 4.462 4.233 0.229 RESID 373 (A): C 179.091 179.091 179.002 0.089 RESID 373 (A): CA 55.441 55.441 55.392 0.049 RESID 373 (A): CB 18.098 18.098 18.590 -0.492 RESID 373 (A): H 8.062 8.062 8.642 -0.580 RESID 374 (R): N 118.071 118.071 118.441 -0.370 RESID 374 (R): HA 4.117 4.117 4.111 0.006 RESID 374 (R): C 179.414 179.414 178.262 1.152 RESID 374 (R): CA 59.297 59.297 58.900 0.397 RESID 374 (R): CB 30.069 30.069 29.689 0.380 RESID 374 (R): H 7.725 7.725 7.616 0.109 RESID 375 (L): N 121.601 121.601 121.738 -0.137 RESID 375 (L): HA 4.015 4.015 4.212 -0.197 RESID 375 (L): C 180.087 180.087 178.823 1.264 RESID 375 (L): CA 58.553 58.553 58.193 0.360 RESID 375 (L): CB 41.495 41.495 41.370 0.125 RESID 375 (L): H 7.877 7.877 7.509 0.368 RESID 376 (W): N 121.543 121.543 121.266 0.277 RESID 376 (W): HA 4.333 4.333 3.945 0.388 RESID 376 (W): C 177.572 177.572 178.343 -0.771 RESID 376 (W): CA 59.091 59.091 59.431 -0.340 RESID 376 (W): CB 30.305 30.305 29.677 0.628 RESID 376 (W): H 8.615 8.615 8.733 -0.118 RESID 377 (G): N 105.532 105.532 105.419 0.113 RESID 377 (G): C 176.057 176.057 176.050 0.007 RESID 377 (G): CA 48.035 48.035 47.018 1.017 RESID 377 (G): H 8.877 8.877 8.967 -0.090 RESID 378 (N): N 119.996 119.996 120.603 -0.607 RESID 378 (N): HA 4.403 4.403 4.465 -0.062 RESID 378 (N): C 178.112 178.112 177.289 0.823 RESID 378 (N): CA 56.229 56.229 55.789 0.440 RESID 378 (N): CB 38.272 38.272 38.341 -0.069 RESID 378 (N): H 8.176 8.176 7.993 0.183 RESID 379 (H): N 121.459 121.459 119.385 2.074 RESID 379 (H): HA 4.129 4.129 4.312 -0.183 RESID 379 (H): C 175.858 175.858 176.685 -0.827 RESID 379 (H): CA 59.234 59.234 58.672 0.562 RESID 379 (H): CB 29.473 29.473 29.736 -0.263 RESID 379 (H): H 8.138 8.138 8.327 -0.189 RESID 380 (K): N 115.130 115.130 115.298 -0.168 RESID 380 (K): HA 3.797 3.797 3.941 -0.144 RESID 380 (K): C 175.468 175.468 175.788 -0.320 RESID 380 (K): CA 54.085 54.085 55.970 -1.885 RESID 380 (K): CB 30.887 30.887 32.648 -1.762 RESID 380 (K): H 7.552 7.552 7.624 -0.072 RESID 381 (N): N 116.632 116.632 116.949 -0.317 RESID 381 (N): HA 4.264 4.264 4.291 -0.027 RESID 381 (N): C 174.332 174.332 173.796 0.536 RESID 381 (N): CA 54.189 54.189 54.045 0.144 RESID 381 (N): CB 37.343 37.343 37.268 0.075 RESID 381 (N): H 7.715 7.715 7.560 0.155 RESID 382 (R): N 117.701 117.701 118.565 -0.864 RESID 382 (R): HA 4.583 4.583 4.687 -0.104 RESID 382 (R): C 176.172 176.172 176.181 -0.009 RESID 382 (R): CA 54.167 54.167 54.220 -0.053 RESID 382 (R): CB 31.882 31.882 31.898 -0.016 RESID 382 (R): H 8.465 8.465 8.148 0.317 RESID 383 (T): N 114.338 114.338 117.382 -3.044 RESID 383 (T): HA 4.208 4.208 4.169 0.039 RESID 383 (T): C 174.496 174.496 174.919 -0.423 RESID 383 (T): CA 62.345 62.345 64.268 -1.923 RESID 383 (T): CB 69.699 69.699 69.149 0.550 RESID 383 (T): H 8.274 8.274 8.409 -0.135 RESID 384 (N): N 119.031 119.031 119.040 -0.009 RESID 384 (N): HA 4.607 4.607 4.765 -0.158 RESID 384 (N): C 174.829 174.829 174.135 0.694 RESID 384 (N): CA 53.155 53.155 52.806 0.349 RESID 384 (N): CB 37.871 37.871 38.602 -0.731 RESID 384 (N): H 8.457 8.457 8.099 0.358 RESID 385 (M): N 119.922 119.922 120.743 -0.821 RESID 385 (M): HA 4.558 4.558 4.579 -0.021 RESID 385 (M): C 174.921 174.921 175.196 -0.275 RESID 385 (M): CA 55.271 55.271 54.118 1.153 RESID 385 (M): CB 30.991 30.991 33.022 -2.031 RESID 385 (M): H 8.073 8.073 7.593 0.480 RESID 386 (T): N 113.771 113.771 118.053 -4.282 RESID 386 (T): HA 4.693 4.693 4.627 0.066 RESID 386 (T): C 175.459 175.459 174.482 0.977 RESID 386 (T): CA 59.043 59.043 59.454 -0.411 RESID 386 (T): CB 72.393 72.393 72.002 0.391 RESID 386 (T): H 7.076 7.076 7.978 -0.902 RESID 387 (Y): N 123.521 123.521 121.736 1.785 RESID 387 (Y): HA 4.127 4.127 4.267 -0.140 RESID 387 (Y): C 177.432 177.432 177.051 0.381 RESID 387 (Y): CA 62.527 62.527 61.384 1.143 RESID 387 (Y): CB 37.289 37.289 38.904 -1.615 RESID 387 (Y): H 9.726 9.726 9.030 0.696 RESID 388 (E): N 121.083 121.083 120.249 0.834 RESID 388 (E): HA 3.825 3.825 3.842 -0.017 RESID 388 (E): C 179.225 179.225 179.050 0.175 RESID 388 (E): CA 60.476 60.476 59.664 0.812 RESID 388 (E): CB 29.087 29.087 29.170 -0.083 RESID 388 (E): H 8.843 8.843 7.986 0.857 RESID 389 (K): N 119.209 119.209 119.690 -0.481 RESID 389 (K): HA 3.971 3.971 4.001 -0.030 RESID 389 (K): C 179.944 179.944 178.891 1.053 RESID 389 (K): CA 59.897 59.897 58.843 1.054 RESID 389 (K): CB 33.359 33.359 32.065 1.294 RESID 389 (K): H 7.605 7.605 7.463 0.142 RESID 390 (M): N 122.401 122.401 120.150 2.251 RESID 390 (M): HA 3.944 3.944 3.970 -0.026 RESID 390 (M): C 177.716 177.716 177.163 0.553 RESID 390 (M): CA 59.547 59.547 59.025 0.522 RESID 390 (M): CB 33.315 33.315 32.507 0.808 RESID 390 (M): H 8.229 8.229 7.906 0.323 RESID 391 (S): N 114.652 114.652 114.908 -0.256 RESID 391 (S): HA 3.771 3.771 3.879 -0.108 RESID 391 (S): C 176.449 176.449 176.601 -0.152 RESID 391 (S): CA 61.554 61.554 61.251 0.303 RESID 391 (S): CB 62.278 62.278 62.117 0.161 RESID 391 (S): H 8.829 8.829 8.084 0.745 RESID 392 (R): N 122.213 122.213 122.066 0.147 RESID 392 (R): HA 3.945 3.945 3.860 0.085 RESID 392 (R): C 178.600 178.600 178.280 0.320 RESID 392 (R): CA 59.571 59.571 58.734 0.837 RESID 392 (R): CB 29.914 29.914 29.198 0.716 RESID 392 (R): H 7.413 7.413 7.932 -0.519 RESID 393 (A): N 122.327 122.327 121.605 0.722 RESID 393 (A): HA 4.157 4.157 3.759 0.398 RESID 393 (A): C 180.147 180.147 179.306 0.841 RESID 393 (A): CA 54.749 54.749 54.521 0.228 RESID 393 (A): CB 18.529 18.529 17.689 0.841 RESID 393 (A): H 7.256 7.256 7.365 -0.109 RESID 394 (L): N 117.582 117.582 117.995 -0.413 RESID 394 (L): HA 3.769 3.769 3.475 0.294 RESID 394 (L): C 178.139 178.139 178.650 -0.511 RESID 394 (L): CA 58.012 58.012 57.219 0.793 RESID 394 (L): CB 41.396 41.396 41.152 0.244 RESID 394 (L): H 7.768 7.768 7.346 0.422 RESID 395 (R): N 116.204 116.204 116.896 -0.692 RESID 395 (R): HA 3.445 3.445 3.404 0.041 RESID 395 (R): C 179.423 179.423 179.321 0.102 RESID 395 (R): CA 58.829 58.829 58.426 0.403 RESID 395 (R): CB 29.776 29.776 29.390 0.386 RESID 395 (R): H 7.595 7.595 8.130 -0.535 RESID 396 (H): N 118.573 118.573 120.244 -1.671 RESID 396 (H): HA 4.401 4.401 4.389 0.012 RESID 396 (H): C 177.218 177.218 177.365 -0.147 RESID 396 (H): CA 58.821 58.821 58.941 -0.120 RESID 396 (H): CB 29.753 29.753 29.849 -0.095 RESID 396 (H): H 7.362 7.362 7.658 -0.296 RESID 397 (Y): N 115.773 115.773 119.284 -3.511 RESID 397 (Y): HA 4.259 4.259 4.101 0.158 RESID 397 (Y): C 178.802 178.802 178.247 0.555 RESID 397 (Y): CA 60.329 60.329 59.678 0.651 RESID 397 (Y): CB 37.379 37.379 36.719 0.660 RESID 397 (Y): H 7.568 7.568 8.026 -0.458 RESID 398 (Y): N 121.825 121.825 118.248 3.577 RESID 398 (Y): HA 5.413 5.413 4.657 0.756 RESID 398 (Y): C 181.169 181.169 178.796 2.373 RESID 398 (Y): CA 57.775 57.775 59.597 -1.822 RESID 398 (Y): CB 36.972 36.972 37.211 -0.239 RESID 398 (Y): H 8.116 8.116 7.578 0.538 RESID 399 (K): N 120.934 120.934 118.190 2.744 RESID 399 (K): HA 4.127 4.127 4.137 -0.010 RESID 399 (K): C 177.928 177.928 177.754 0.174 RESID 399 (K): CA 58.912 58.912 59.056 -0.144 RESID 399 (K): CB 32.188 32.188 32.096 0.091 RESID 399 (K): H 7.771 7.771 8.225 -0.454 RESID 400 (L): N 116.022 116.022 117.264 -1.242 RESID 400 (L): HA 4.291 4.291 4.298 -0.007 RESID 400 (L): C 175.827 175.827 176.092 -0.265 RESID 400 (L): CA 54.675 54.675 54.509 0.166 RESID 400 (L): CB 43.081 43.081 41.092 1.989 RESID 400 (L): H 7.144 7.144 7.546 -0.402 RESID 401 (N): N 115.201 115.201 114.795 0.406 RESID 401 (N): HA 4.352 4.352 4.372 -0.020 RESID 401 (N): C 173.517 173.517 175.180 -1.663 RESID 401 (N): CA 54.602 54.602 54.786 -0.184 RESID 401 (N): CB 37.381 37.381 36.546 0.835 RESID 401 (N): H 8.047 8.047 7.712 0.335 RESID 402 (I): N 113.907 113.907 117.430 -3.523 RESID 402 (I): HA 4.059 4.059 4.032 0.027 RESID 402 (I): C 176.279 176.279 175.348 0.931 RESID 402 (I): CA 63.797 63.797 63.123 0.674 RESID 402 (I): CB 40.395 40.395 39.691 0.704 RESID 402 (I): H 7.986 7.986 8.560 -0.574 RESID 403 (I): N 116.766 116.766 116.115 0.651 RESID 403 (I): HA 5.042 5.042 4.629 0.413 RESID 403 (I): C 173.945 173.945 174.230 -0.285 RESID 403 (I): CA 59.247 59.247 59.458 -0.210 RESID 403 (I): CB 43.414 43.414 41.828 1.585 RESID 403 (I): H 7.042 7.042 7.232 -0.190 RESID 404 (R): N 123.256 123.256 121.515 1.741 RESID 404 (R): HA 4.751 4.751 4.563 0.188 RESID 404 (R): C 174.757 174.757 173.831 0.926 RESID 404 (R): CA 54.274 54.274 54.529 -0.256 RESID 404 (R): CB 34.492 34.492 33.440 1.052 RESID 404 (R): H 8.931 8.931 9.218 -0.287 RESID 405 (K): N 125.627 125.627 121.407 4.220 RESID 405 (K): HA 4.076 4.076 4.438 -0.362 RESID 405 (K): C 176.481 176.481 175.969 0.512 RESID 405 (K): CA 56.446 56.446 53.905 2.541 RESID 405 (K): CB 32.758 32.758 33.818 -1.060 RESID 405 (K): H 8.294 8.294 8.152 0.142 RESID 406 (E): N 128.187 128.187 125.793 2.394 RESID 406 (E): HA 4.447 4.447 4.542 -0.095 RESID 406 (E): C 174.401 174.401 174.960 -0.559 RESID 406 (E): CA 53.751 53.751 53.225 0.526 RESID 406 (E): CB 29.951 29.951 28.217 1.734 RESID 406 (E): H 8.016 8.016 8.150 -0.134 RESID 407 (P): HA 4.288 4.288 4.346 -0.058 RESID 407 (P): C 177.654 177.654 176.870 0.784 RESID 407 (P): CA 63.433 63.433 63.079 0.354 RESID 407 (P): CB 32.152 32.152 31.056 1.096 RESID 408 (G): N 109.679 109.679 113.798 -4.119 RESID 408 (G): C 173.976 173.976 174.401 -0.425 RESID 408 (G): CA 45.539 45.539 44.830 0.709 RESID 408 (G): H 8.514 8.514 8.371 0.143 RESID 409 (Q): N 116.897 116.897 121.057 -4.160 RESID 409 (Q): HA 4.489 4.489 4.514 -0.025 RESID 409 (Q): C 175.371 175.371 175.355 0.016 RESID 409 (Q): CA 54.472 54.472 54.809 -0.337 RESID 409 (Q): CB 31.301 31.301 29.806 1.495 RESID 409 (Q): H 7.572 7.572 8.603 -1.031 RESID 410 (R): N 120.458 120.458 120.209 0.249 RESID 410 (R): HA 4.275 4.275 4.190 0.085 RESID 410 (R): C 176.227 176.227 177.527 -1.300 RESID 410 (R): CA 56.891 56.891 58.038 -1.147 RESID 410 (R): CB 31.475 31.475 29.887 1.587 RESID 410 (R): H 8.254 8.254 8.668 -0.414 RESID 411 (L): N 119.424 119.424 120.234 -0.810 RESID 411 (L): HA 4.048 4.048 4.543 -0.495 RESID 411 (L): C 173.277 173.277 175.466 -2.189 RESID 411 (L): CA 55.111 55.111 53.741 1.370 RESID 411 (L): CB 40.298 40.298 41.252 -0.954 RESID 411 (L): H 8.467 8.467 7.928 0.539 RESID 412 (L): N 119.126 119.126 121.852 -2.726 RESID 412 (L): HA 5.036 5.036 4.702 0.334 RESID 412 (L): C 175.323 175.323 174.641 0.682 RESID 412 (L): CA 53.175 53.175 53.626 -0.451 RESID 412 (L): CB 45.482 45.482 43.096 2.386 RESID 412 (L): H 6.769 6.769 7.156 -0.387 RESID 413 (F): N 122.107 122.107 123.475 -1.368 RESID 413 (F): HA 4.848 4.848 4.870 -0.022 RESID 413 (F): C 172.764 172.764 173.532 -0.768 RESID 413 (F): CA 55.848 55.848 56.243 -0.395 RESID 413 (F): CB 44.675 44.675 43.005 1.670 RESID 413 (F): H 8.648 8.648 9.018 -0.370 RESID 414 (R): N 119.466 119.466 122.002 -2.536 RESID 414 (R): HA 5.578 5.578 5.292 0.286 RESID 414 (R): C 177.476 177.476 175.236 2.240 RESID 414 (R): CA 54.198 54.198 54.353 -0.155 RESID 414 (R): CB 36.128 36.128 33.616 2.512 RESID 414 (R): H 9.117 9.117 8.662 0.455 RESID 415 (F): N 124.357 124.357 126.394 -2.037 RESID 415 (F): HA 5.037 5.037 4.689 0.348 RESID 415 (F): C 176.084 176.084 175.743 0.341 RESID 415 (F): CA 59.719 59.719 60.593 -0.874 RESID 415 (F): CB 40.812 40.812 39.070 1.742 RESID 415 (F): H 8.984 8.984 9.440 -0.456 RESID 416 (M): N 121.301 121.301 124.458 -3.157 RESID 416 (M): HA 4.670 4.670 4.235 0.435 RESID 416 (M): C 176.543 176.543 176.715 -0.172 RESID 416 (M): CA 54.863 54.863 58.498 -3.635 RESID 416 (M): CB 31.711 31.711 33.001 -1.290 RESID 416 (M): H 8.671 8.671 8.294 0.377 RESID 417 (K): N 117.759 117.759 114.706 3.053 RESID 417 (K): HA 4.856 4.856 4.748 0.108 RESID 417 (K): C 175.445 175.445 175.695 -0.250 RESID 417 (K): CA 54.550 54.550 54.693 -0.143 RESID 417 (K): CB 37.828 37.828 36.684 1.144 RESID 417 (K): H 7.656 7.656 7.631 0.025 RESID 418 (T): N 112.506 112.506 111.501 1.005 RESID 418 (T): HA 4.372 4.372 5.125 -0.753 RESID 418 (T): C 173.594 173.594 173.540 0.054 RESID 418 (T): CA 59.640 59.640 58.443 1.197 RESID 418 (T): CB 68.065 68.065 69.618 -1.554 RESID 418 (T): H 8.685 8.685 8.940 -0.255 RESID 419 (P): HA 3.748 3.748 4.028 -0.280 RESID 419 (P): C 177.219 177.219 178.505 -1.286 RESID 419 (P): CA 65.592 65.592 66.173 -0.581 RESID 419 (P): CB 31.739 31.739 31.747 -0.008 RESID 420 (D): N 114.631 114.631 115.980 -1.349 RESID 420 (D): HA 4.265 4.265 4.422 -0.157 RESID 420 (D): C 177.962 177.962 177.654 0.308 RESID 420 (D): CA 56.371 56.371 56.840 -0.469 RESID 420 (D): CB 40.662 40.662 40.690 -0.028 RESID 420 (D): H 7.962 7.962 8.614 -0.652 RESID 421 (E): N 119.501 119.501 118.715 0.786 RESID 421 (E): HA 4.043 4.043 4.131 -0.088 RESID 421 (E): C 178.599 178.599 179.272 -0.673 RESID 421 (E): CA 58.113 58.113 58.656 -0.543 RESID 421 (E): CB 30.721 30.721 30.104 0.617 RESID 421 (E): H 7.661 7.661 7.744 -0.083 RESID 422 (I): N 120.594 120.594 121.084 -0.490 RESID 422 (I): HA 3.641 3.641 3.646 -0.005 RESID 422 (I): C 177.752 177.752 177.385 0.367 RESID 422 (I): CA 62.931 62.931 65.135 -2.204 RESID 422 (I): CB 38.185 38.185 37.788 0.397 RESID 422 (I): H 7.861 7.861 8.288 -0.427 RESID 423 (M): N 119.187 119.187 115.813 3.374 RESID 423 (M): HA 4.391 4.391 4.424 -0.033 RESID 423 (M): C 176.982 176.982 176.461 0.521 RESID 423 (M): CA 56.491 56.491 56.744 -0.253 RESID 423 (M): CB 32.584 32.584 32.174 0.410 RESID 423 (M): H 8.158 8.158 7.963 0.195 RESID 424 (S): N 114.933 114.933 115.181 -0.248 RESID 424 (S): HA 4.394 4.394 4.449 -0.055 RESID 424 (S): C 175.238 175.238 174.830 0.408 RESID 424 (S): CA 59.423 59.423 58.161 1.262 RESID 424 (S): CB 63.695 63.695 62.711 0.984 RESID 424 (S): H 7.854 7.854 7.470 0.384 RESID 425 (G): N 110.045 110.045 109.166 0.879 RESID 425 (G): C 174.194 174.194 176.110 -1.916 RESID 425 (G): CA 45.432 45.432 45.410 0.022 RESID 425 (G): H 8.061 8.061 7.441 0.620 RESID 426 (R): N 119.987 119.987 121.588 -1.601 RESID 426 (R): HA 4.475 4.475 4.160 0.315 RESID 426 (R): C 177.308 177.308 177.485 -0.177 RESID 426 (R): CA 56.195 56.195 58.200 -2.005 RESID 426 (R): CB 30.354 30.354 30.292 0.062 RESID 426 (R): H 8.092 8.092 7.800 0.292 RESID 427 (T): N 114.398 114.398 112.461 1.937 RESID 427 (T): HA 4.298 4.298 4.615 -0.317 RESID 427 (T): C 174.913 174.913 174.477 0.436 RESID 427 (T): CA 62.673 62.673 60.478 2.195 RESID 427 (T): CB 69.473 69.473 68.955 0.518 RESID 427 (T): H 8.319 8.319 7.749 0.570 RESID 428 (D): N 121.983 121.983 122.674 -0.691 RESID 428 (D): HA 4.508 4.508 4.679 -0.171 RESID 428 (D): C 176.956 176.956 177.771 -0.815 RESID 428 (D): CA 55.433 55.433 57.396 -1.963 RESID 428 (D): CB 40.746 40.746 41.304 -0.558 RESID 428 (D): H 8.488 8.488 7.604 0.884 RESID 429 (R): N 119.821 119.821 117.883 1.938 RESID 429 (R): HA 4.277 4.277 4.296 -0.019 RESID 429 (R): C 177.078 177.078 178.942 -1.864 RESID 429 (R): CA 56.984 56.984 58.791 -1.807 RESID 429 (R): CB 30.224 30.224 30.263 -0.039 RESID 429 (R): H 8.088 8.088 8.230 -0.142 RESID 430 (L): N 120.887 120.887 121.186 -0.299 RESID 430 (L): HA 4.176 4.176 4.208 -0.032 RESID 430 (L): C 177.732 177.732 178.532 -0.800 RESID 430 (L): CA 56.324 56.324 58.003 -1.679 RESID 430 (L): CB 42.262 42.262 41.850 0.412 RESID 430 (L): H 7.945 7.945 8.055 -0.110 RESID 431 (E): N 119.799 119.799 117.010 2.789 RESID 431 (E): HA 4.082 4.082 4.007 0.075 RESID 431 (E): C 177.281 177.281 178.165 -0.884 RESID 431 (E): CA 58.011 58.011 58.973 -0.962 RESID 431 (E): CB 30.191 30.191 29.297 0.894 RESID 431 (E): H 8.268 8.268 8.087 0.181 RESID 432 (H): N 118.048 118.048 115.136 2.912 RESID 432 (H): HA 4.584 4.584 4.628 -0.044 RESID 432 (H): C 175.678 175.678 177.239 -1.561 RESID 432 (H): CA 56.571 56.571 58.545 -1.974 RESID 432 (H): CB 29.352 29.352 30.944 -1.592 RESID 432 (H): H 8.166 8.166 7.945 0.221 RESID 433 (L): N 122.228 122.228 119.252 2.976 RESID 433 (L): HA 4.176 4.176 4.534 -0.358 RESID 433 (L): C 177.904 177.904 178.548 -0.644 RESID 433 (L): CA 56.237 56.237 57.673 -1.436 RESID 433 (L): CB 42.305 42.305 42.063 0.242 RESID 433 (L): H 8.072 8.072 7.593 0.479 RESID 434 (E): N 119.413 119.413 118.155 1.258 RESID 434 (E): HA 4.309 4.309 4.425 -0.116 RESID 434 (E): C 176.560 176.560 176.600 -0.040 RESID 434 (E): CA 57.098 57.098 56.946 0.152 RESID 434 (E): CB 30.301 30.301 28.962 1.339 RESID 434 (E): H 8.331 8.331 8.521 -0.190 RESID 435 (S): N 115.859 115.859 112.753 3.106 RESID 435 (S): HA 4.443 4.443 4.405 0.038 RESID 435 (S): C 173.630 173.630 174.478 -0.848 RESID 435 (S): CA 58.591 58.591 59.357 -0.766 RESID 435 (S): CB 64.066 64.066 64.279 -0.213 RESID 435 (S): H 7.976 7.976 7.807 0.169 N HA C CA CB H RESID 336 (L): -1.340 -0.022 0.747 -0.395 1.454 0.061 RESID 337 (L): ----- 0.626 -0.267 0.335 -1.510 ----- RESID 338 (W): -2.387 -0.512 -2.295 0.203 0.203 0.223 RESID 339 (D): ----- -0.393 -0.311 -0.185 1.476 ----- RESID 340 (Y): 0.462 -0.160 -0.317 0.964 1.010 0.149 RESID 341 (V): -3.517 -0.216 -0.287 1.571 0.819 0.389 RESID 342 (Y): -0.256 -0.227 0.926 0.180 0.463 0.090 RESID 343 (Q): 0.277 -0.276 2.145 0.455 -0.309 0.559 RESID 344 (L): 2.438 -0.150 1.219 1.403 0.122 0.528 RESID 345 (L): -1.070 -0.212 -0.878 -0.103 0.618 -0.499 RESID 346 (S): 0.798 -0.102 -1.382 -0.555 0.070 -0.317 RESID 347 (D): 1.868 0.041 -0.732 -0.131 0.082 0.057 RESID 348 (S): -1.824 0.100 0.123 0.269 0.047 -0.176 RESID 349 (R): 0.605 0.153 1.580 0.725 0.578 0.939 RESID 350 (Y): -0.669 0.221 1.518 2.044 -1.207 0.915 RESID 351 (E): 0.535 0.080 -0.771 0.988 0.614 -0.221 RESID 352 (N): -1.662 -0.034 -1.453 -0.827 -1.534 0.666 RESID 353 (F): -0.015 -0.011 0.599 1.571 0.386 0.865 RESID 354 (I): 2.036 0.094 -2.611 -0.873 -1.340 -0.134 RESID 355 (R): -0.160 0.082 1.015 -0.430 -0.100 -0.425 RESID 356 (W): -2.236 0.044 -0.356 0.152 0.988 0.169 RESID 357 (E): 0.113 0.287 0.453 -1.366 0.640 0.796 RESID 358 (D): -2.775 -0.100 0.665 -0.031 -0.410 -0.395 RESID 359 (K): 2.055 0.273 1.075 1.036 0.536 0.633 RESID 360 (E): 3.011 -0.161 0.128 1.411 -0.321 0.022 RESID 361 (S): -0.895 -0.014 -1.376 0.506 0.173 -0.234 RESID 362 (K): -1.435 0.020 0.434 0.490 0.168 0.238 RESID 363 (I): -1.054 0.315 1.301 -0.616 0.347 -0.215 RESID 364 (F): 2.936 -0.137 -2.443 -0.428 1.010 0.519 RESID 365 (R): -0.603 0.279 1.217 -0.116 2.891 0.106 RESID 366 (I): -2.131 -0.017 -1.488 0.639 0.037 -0.461 RESID 367 (V): 1.252 -0.283 -0.411 -0.372 0.716 -0.612 RESID 368 (D): -2.698 0.147 -1.348 -1.035 -0.835 -0.804 RESID 369 (P): ----- -0.289 -0.480 0.564 -0.692 ----- RESID 370 (N): -2.001 0.083 0.727 0.132 -0.152 0.094 RESID 371 (G): 3.383 ----- 0.441 1.643 ----- -0.539 RESID 372 (L): 0.528 -0.178 -0.838 0.903 0.805 1.083 RESID 373 (A): -1.368 0.229 0.089 0.049 -0.492 -0.580 RESID 374 (R): -0.370 0.006 1.152 0.397 0.380 0.109 RESID 375 (L): -0.137 -0.197 1.264 0.360 0.125 0.368 RESID 376 (W): 0.277 0.388 -0.771 -0.340 0.628 -0.118 RESID 377 (G): 0.113 ----- 0.007 1.017 ----- -0.090 RESID 378 (N): -0.607 -0.062 0.823 0.440 -0.069 0.183 RESID 379 (H): 2.074 -0.183 -0.827 0.562 -0.263 -0.189 RESID 380 (K): -0.168 -0.144 -0.320 -1.885 -1.762 -0.072 RESID 381 (N): -0.317 -0.027 0.536 0.144 0.075 0.155 RESID 382 (R): -0.864 -0.104 -0.009 -0.053 -0.016 0.317 RESID 383 (T): -3.044 0.039 -0.423 -1.923 0.550 -0.135 RESID 384 (N): -0.009 -0.158 0.694 0.349 -0.731 0.358 RESID 385 (M): -0.821 -0.021 -0.275 1.153 -2.031 0.480 RESID 386 (T): -4.282 0.066 0.977 -0.411 0.391 -0.902 RESID 387 (Y): 1.785 -0.140 0.381 1.143 -1.615 0.696 RESID 388 (E): 0.834 -0.017 0.175 0.812 -0.083 0.857 RESID 389 (K): -0.481 -0.030 1.053 1.054 1.294 0.142 RESID 390 (M): 2.251 -0.026 0.553 0.522 0.808 0.323 RESID 391 (S): -0.256 -0.108 -0.152 0.303 0.161 0.745 RESID 392 (R): 0.147 0.085 0.320 0.837 0.716 -0.519 RESID 393 (A): 0.722 0.398 0.841 0.228 0.841 -0.109 RESID 394 (L): -0.413 0.294 -0.511 0.793 0.244 0.422 RESID 395 (R): -0.692 0.041 0.102 0.403 0.386 -0.535 RESID 396 (H): -1.671 0.012 -0.147 -0.120 -0.095 -0.296 RESID 397 (Y): -3.511 0.158 0.555 0.651 0.660 -0.458 RESID 398 (Y): 3.577 0.756 2.373 -1.822 -0.239 0.538 RESID 399 (K): 2.744 -0.010 0.174 -0.144 0.091 -0.454 RESID 400 (L): -1.242 -0.007 -0.265 0.166 1.989 -0.402 RESID 401 (N): 0.406 -0.020 -1.663 -0.184 0.835 0.335 RESID 402 (I): -3.523 0.027 0.931 0.674 0.704 -0.574 RESID 403 (I): 0.651 0.413 -0.285 -0.210 1.585 -0.190 RESID 404 (R): 1.741 0.188 0.926 -0.256 1.052 -0.287 RESID 405 (K): 4.220 -0.362 0.512 2.541 -1.060 0.142 RESID 406 (E): 2.394 -0.095 -0.559 0.526 1.734 -0.134 RESID 407 (P): ----- -0.058 0.784 0.354 1.096 ----- RESID 408 (G): -4.119 ----- -0.425 0.709 ----- 0.143 RESID 409 (Q): -4.160 -0.025 0.016 -0.337 1.495 -1.031 RESID 410 (R): 0.249 0.085 -1.300 -1.147 1.587 -0.414 RESID 411 (L): -0.810 -0.495 -2.189 1.370 -0.954 0.539 RESID 412 (L): -2.726 0.334 0.682 -0.451 2.386 -0.387 RESID 413 (F): -1.368 -0.022 -0.768 -0.395 1.670 -0.370 RESID 414 (R): -2.536 0.286 2.240 -0.155 2.512 0.455 RESID 415 (F): -2.037 0.348 0.341 -0.874 1.742 -0.456 RESID 416 (M): -3.157 0.435 -0.172 -3.635 -1.290 0.377 RESID 417 (K): 3.053 0.108 -0.250 -0.143 1.144 0.025 RESID 418 (T): 1.005 -0.753 0.054 1.197 -1.554 -0.255 RESID 419 (P): ----- -0.280 -1.286 -0.581 -0.008 ----- RESID 420 (D): -1.349 -0.157 0.308 -0.469 -0.028 -0.652 RESID 421 (E): 0.786 -0.088 -0.673 -0.543 0.617 -0.083 RESID 422 (I): -0.490 -0.005 0.367 -2.204 0.397 -0.427 RESID 423 (M): 3.374 -0.033 0.521 -0.253 0.410 0.195 RESID 424 (S): -0.248 -0.055 0.408 1.262 0.984 0.384 RESID 425 (G): 0.879 ----- -1.916 0.022 ----- 0.620 RESID 426 (R): -1.601 0.315 -0.177 -2.005 0.062 0.292 RESID 427 (T): 1.937 -0.317 0.436 2.195 0.518 0.570 RESID 428 (D): -0.691 -0.171 -0.815 -1.963 -0.558 0.884 RESID 429 (R): 1.938 -0.019 -1.864 -1.807 -0.039 -0.142 RESID 430 (L): -0.299 -0.032 -0.800 -1.679 0.412 -0.110 RESID 431 (E): 2.789 0.075 -0.884 -0.962 0.894 0.181 RESID 432 (H): 2.912 -0.044 -1.561 -1.974 -1.592 0.221 RESID 433 (L): 2.976 -0.358 -0.644 -1.436 0.242 0.479 RESID 434 (E): 1.258 -0.116 -0.040 0.152 1.339 -0.190 RESID 435 (S): 3.106 0.038 -0.848 -0.766 -0.213 0.169 DATA CS_STAT_INFO N RMS: 1.968 ppm Count: 96 Average Difference: 0.049 +/- 1.977 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 105 Average Difference: -0.025 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 101 Average Difference: 0.057 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 101 Average Difference: -0.033 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 97 Average Difference: -0.292 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 96 Average Difference: -0.061 +/- 0.460 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 123.013 0.518 RESID 335 (R): HA 4.411 4.411 4.015 0.396 RESID 335 (R): C 176.473 176.473 176.722 -0.249 RESID 335 (R): CA 56.571 56.571 56.092 0.479 RESID 335 (R): CB 31.352 31.352 30.638 0.714 RESID 335 (R): H 9.347 9.347 8.017 1.330 RESID 336 (L): N 121.545 121.545 122.926 -1.381 RESID 336 (L): HA 4.293 4.293 4.343 -0.050 RESID 336 (L): C 178.837 178.837 177.765 1.072 RESID 336 (L): CA 54.652 54.652 55.105 -0.453 RESID 336 (L): CB 43.365 43.365 41.916 1.449 RESID 336 (L): H 8.556 8.556 8.222 0.334 RESID 337 (L): HA 3.441 3.441 2.926 0.515 RESID 337 (L): C 177.908 177.908 178.355 -0.447 RESID 337 (L): CA 58.771 58.771 58.694 0.077 RESID 337 (L): CB 40.192 40.192 41.822 -1.630 RESID 338 (W): N 114.624 114.624 116.866 -2.242 RESID 338 (W): HA 3.785 3.785 4.318 -0.533 RESID 338 (W): C 175.318 175.318 177.853 -2.535 RESID 338 (W): CA 59.891 59.891 59.771 0.120 RESID 338 (W): CB 28.359 28.359 28.118 0.241 RESID 338 (W): H 7.515 7.515 7.329 0.186 RESID 339 (D): HA 3.813 3.813 4.197 -0.384 RESID 339 (D): C 177.355 177.355 177.901 -0.546 RESID 339 (D): CA 56.291 56.291 56.724 -0.433 RESID 339 (D): CB 41.591 41.591 39.961 1.630 RESID 340 (Y): N 120.906 120.906 120.895 0.011 RESID 340 (Y): HA 3.897 3.897 3.939 -0.042 RESID 340 (Y): C 177.011 177.011 177.394 -0.383 RESID 340 (Y): CA 61.913 61.913 60.413 1.500 RESID 340 (Y): CB 39.482 39.482 38.416 1.067 RESID 340 (Y): H 8.005 8.005 8.103 -0.098 RESID 341 (V): N 115.016 115.016 118.115 -3.099 RESID 341 (V): HA 2.992 2.992 3.208 -0.216 RESID 341 (V): C 176.751 176.751 177.162 -0.411 RESID 341 (V): CA 66.910 66.910 65.958 0.952 RESID 341 (V): CB 30.968 30.968 30.070 0.898 RESID 341 (V): H 8.287 8.287 7.881 0.406 RESID 342 (Y): N 119.030 119.030 120.334 -1.304 RESID 342 (Y): HA 3.641 3.641 3.855 -0.214 RESID 342 (Y): C 178.659 178.659 177.838 0.821 RESID 342 (Y): CA 63.010 63.010 62.708 0.302 RESID 342 (Y): CB 38.212 38.212 37.347 0.865 RESID 342 (Y): H 7.673 7.673 7.800 -0.127 RESID 343 (Q): N 119.113 119.113 118.807 0.306 RESID 343 (Q): HA 3.828 3.828 4.135 -0.307 RESID 343 (Q): C 179.955 179.955 177.737 2.218 RESID 343 (Q): CA 58.871 58.871 58.150 0.721 RESID 343 (Q): CB 27.514 27.514 28.152 -0.638 RESID 343 (Q): H 8.161 8.161 7.622 0.539 RESID 344 (L): N 121.401 121.401 119.987 1.414 RESID 344 (L): HA 3.611 3.611 3.820 -0.209 RESID 344 (L): C 179.789 179.789 179.578 0.211 RESID 344 (L): CA 58.043 58.043 56.960 1.083 RESID 344 (L): CB 41.598 41.598 41.374 0.224 RESID 344 (L): H 7.825 7.825 7.572 0.253 RESID 345 (L): N 116.853 116.853 119.340 -2.487 RESID 345 (L): HA 3.504 3.504 3.778 -0.274 RESID 345 (L): C 178.149 178.149 178.381 -0.232 RESID 345 (L): CA 56.473 56.473 56.906 -0.433 RESID 345 (L): CB 41.322 41.322 40.347 0.975 RESID 345 (L): H 7.503 7.503 8.427 -0.924 RESID 346 (S): N 112.491 112.491 109.852 2.639 RESID 346 (S): HA 4.522 4.522 4.607 -0.085 RESID 346 (S): C 172.441 172.441 174.494 -2.053 RESID 346 (S): CA 58.859 58.859 59.038 -0.179 RESID 346 (S): CB 63.987 63.987 63.808 0.179 RESID 346 (S): H 7.277 7.277 7.618 -0.341 RESID 347 (D): N 122.161 122.161 121.513 0.648 RESID 347 (D): HA 4.966 4.966 4.858 0.108 RESID 347 (D): C 175.692 175.692 176.206 -0.514 RESID 347 (D): CA 52.805 52.805 53.307 -0.502 RESID 347 (D): CB 43.392 43.392 43.526 -0.134 RESID 347 (D): H 7.345 7.345 7.608 -0.263 RESID 348 (S): N 120.164 120.164 121.474 -1.310 RESID 348 (S): HA 4.356 4.356 4.270 0.086 RESID 348 (S): C 176.200 176.200 176.151 0.049 RESID 348 (S): CA 61.207 61.207 60.019 1.188 RESID 348 (S): CB 63.226 63.226 63.278 -0.052 RESID 348 (S): H 8.686 8.686 8.886 -0.200 RESID 349 (R): N 122.701 122.701 121.817 0.884 RESID 349 (R): HA 4.105 4.105 3.969 0.136 RESID 349 (R): C 178.120 178.120 176.968 1.152 RESID 349 (R): CA 58.604 58.604 58.168 0.436 RESID 349 (R): CB 29.854 29.854 29.583 0.271 RESID 349 (R): H 8.597 8.597 8.632 -0.035 RESID 350 (Y): N 116.257 116.257 116.442 -0.185 RESID 350 (Y): HA 4.884 4.884 4.648 0.236 RESID 350 (Y): C 176.977 176.977 175.440 1.537 RESID 350 (Y): CA 58.758 58.758 56.662 2.096 RESID 350 (Y): CB 37.602 37.602 38.832 -1.230 RESID 350 (Y): H 8.285 8.285 7.433 0.852 RESID 351 (E): N 120.807 120.807 120.858 -0.051 RESID 351 (E): HA 4.454 4.454 4.375 0.079 RESID 351 (E): C 176.277 176.277 177.428 -1.151 RESID 351 (E): CA 59.135 59.135 58.432 0.703 RESID 351 (E): CB 29.674 29.674 28.822 0.852 RESID 351 (E): H 7.527 7.527 7.648 -0.121 RESID 352 (N): N 114.501 114.501 116.177 -1.676 RESID 352 (N): HA 4.471 4.471 4.526 -0.055 RESID 352 (N): C 174.426 174.426 175.884 -1.458 RESID 352 (N): CA 54.002 54.002 54.510 -0.508 RESID 352 (N): CB 36.943 36.943 38.625 -1.682 RESID 352 (N): H 8.647 8.647 8.028 0.619 RESID 353 (F): N 115.528 115.528 115.981 -0.453 RESID 353 (F): HA 4.751 4.751 4.779 -0.028 RESID 353 (F): C 176.374 176.374 175.677 0.697 RESID 353 (F): CA 59.617 59.617 57.807 1.810 RESID 353 (F): CB 41.431 41.431 41.066 0.365 RESID 353 (F): H 8.578 8.578 7.723 0.855 RESID 354 (I): N 120.520 120.520 118.586 1.934 RESID 354 (I): HA 5.063 5.063 5.059 0.004 RESID 354 (I): C 170.331 170.331 172.972 -2.641 RESID 354 (I): CA 59.835 59.835 60.689 -0.854 RESID 354 (I): CB 40.605 40.605 41.964 -1.359 RESID 354 (I): H 8.436 8.436 8.636 -0.200 RESID 355 (R): N 121.401 121.401 121.624 -0.223 RESID 355 (R): HA 4.916 4.916 4.857 0.059 RESID 355 (R): C 175.099 175.099 174.083 1.016 RESID 355 (R): CA 54.461 54.461 54.883 -0.422 RESID 355 (R): CB 33.662 33.662 33.771 -0.109 RESID 355 (R): H 8.668 8.668 9.105 -0.437 RESID 356 (W): N 122.022 122.022 123.801 -1.779 RESID 356 (W): HA 4.894 4.894 4.848 0.046 RESID 356 (W): C 176.606 176.606 176.899 -0.293 RESID 356 (W): CA 57.835 57.835 57.727 0.108 RESID 356 (W): CB 30.564 30.564 29.703 0.862 RESID 356 (W): H 9.149 9.149 9.041 0.108 RESID 357 (E): N 125.415 125.415 124.049 1.366 RESID 357 (E): HA 4.686 4.686 4.490 0.196 RESID 357 (E): C 176.709 176.709 176.480 0.229 RESID 357 (E): CA 56.939 56.939 57.847 -0.908 RESID 357 (E): CB 31.545 31.545 31.019 0.526 RESID 357 (E): H 9.524 9.524 9.070 0.454 RESID 358 (D): N 116.214 116.214 121.193 -4.979 RESID 358 (D): HA 4.759 4.759 4.908 -0.149 RESID 358 (D): C 176.124 176.124 175.730 0.394 RESID 358 (D): CA 53.481 53.481 53.499 -0.018 RESID 358 (D): CB 41.921 41.921 42.122 -0.201 RESID 358 (D): H 7.828 7.828 8.461 -0.633 RESID 359 (K): N 127.750 127.750 125.657 2.093 RESID 359 (K): HA 3.162 3.162 2.746 0.416 RESID 359 (K): C 178.683 178.683 177.388 1.295 RESID 359 (K): CA 60.173 60.173 59.217 0.956 RESID 359 (K): CB 32.728 32.728 32.058 0.670 RESID 359 (K): H 9.221 9.221 8.649 0.572 RESID 360 (E): N 119.608 119.608 117.404 2.204 RESID 360 (E): HA 3.923 3.923 4.115 -0.192 RESID 360 (E): C 178.598 178.598 177.998 0.600 RESID 360 (E): CA 59.512 59.512 58.130 1.382 RESID 360 (E): CB 29.188 29.188 28.841 0.346 RESID 360 (E): H 8.343 8.343 8.492 -0.149 RESID 361 (S): N 113.313 113.313 113.817 -0.504 RESID 361 (S): HA 4.485 4.485 4.524 -0.039 RESID 361 (S): C 172.284 172.284 173.253 -0.969 RESID 361 (S): CA 58.745 58.745 58.491 0.254 RESID 361 (S): CB 63.728 63.728 63.647 0.081 RESID 361 (S): H 7.466 7.466 7.619 -0.153 RESID 362 (K): N 115.197 115.197 116.940 -1.743 RESID 362 (K): HA 3.894 3.894 3.928 -0.034 RESID 362 (K): C 175.489 175.489 175.469 0.020 RESID 362 (K): CA 57.641 57.641 57.456 0.185 RESID 362 (K): CB 29.811 29.811 29.791 0.020 RESID 362 (K): H 7.741 7.741 7.429 0.312 RESID 363 (I): N 118.359 118.359 119.535 -1.176 RESID 363 (I): HA 5.356 5.356 5.114 0.242 RESID 363 (I): C 177.019 177.019 175.713 1.306 RESID 363 (I): CA 60.455 60.455 61.108 -0.653 RESID 363 (I): CB 40.081 40.081 39.551 0.530 RESID 363 (I): H 8.268 8.268 8.390 -0.122 RESID 364 (F): N 128.287 128.287 125.660 2.627 RESID 364 (F): HA 5.576 5.576 5.702 -0.126 RESID 364 (F): C 170.447 170.447 172.961 -2.514 RESID 364 (F): CA 55.128 55.128 55.376 -0.248 RESID 364 (F): CB 44.010 44.010 42.868 1.142 RESID 364 (F): H 9.962 9.962 9.493 0.469 RESID 365 (R): N 120.900 120.900 121.639 -0.739 RESID 365 (R): HA 5.486 5.486 5.104 0.382 RESID 365 (R): C 176.462 176.462 175.387 1.075 RESID 365 (R): CA 53.609 53.609 53.725 -0.116 RESID 365 (R): CB 36.518 36.518 33.142 3.376 RESID 365 (R): H 9.427 9.427 9.308 0.119 RESID 366 (I): N 125.534 125.534 128.038 -2.504 RESID 366 (I): HA 4.209 4.209 4.234 -0.025 RESID 366 (I): C 173.899 173.899 175.476 -1.577 RESID 366 (I): CA 63.033 63.033 62.676 0.357 RESID 366 (I): CB 37.889 37.889 37.733 0.156 RESID 366 (I): H 8.643 8.643 9.027 -0.384 RESID 367 (V): N 129.194 129.194 128.459 0.735 RESID 367 (V): HA 3.679 3.679 3.921 -0.242 RESID 367 (V): C 175.919 175.919 176.233 -0.314 RESID 367 (V): CA 64.068 64.068 64.563 -0.495 RESID 367 (V): CB 32.884 32.884 32.483 0.401 RESID 367 (V): H 7.841 7.841 8.418 -0.577 RESID 368 (D): N 114.969 114.969 117.412 -2.443 RESID 368 (D): HA 5.222 5.222 5.058 0.164 RESID 368 (D): C 173.227 173.227 174.499 -1.272 RESID 368 (D): CA 50.238 50.238 51.155 -0.917 RESID 368 (D): CB 42.181 42.181 42.630 -0.449 RESID 368 (D): H 7.316 7.316 8.093 -0.777 RESID 369 (P): HA 3.809 3.809 4.078 -0.269 RESID 369 (P): C 177.958 177.958 178.422 -0.464 RESID 369 (P): CA 65.612 65.612 65.059 0.553 RESID 369 (P): CB 31.068 31.068 31.741 -0.673 RESID 370 (N): N 115.480 115.480 117.602 -2.122 RESID 370 (N): HA 4.604 4.604 4.535 0.069 RESID 370 (N): C 178.566 178.566 177.796 0.770 RESID 370 (N): CA 56.471 56.471 56.004 0.467 RESID 370 (N): CB 38.068 38.068 37.959 0.109 RESID 370 (N): H 8.094 8.094 8.094 -0.000 RESID 371 (G): N 111.371 111.371 108.216 3.155 RESID 371 (G): C 176.018 176.018 175.765 0.253 RESID 371 (G): CA 47.862 47.862 46.367 1.494 RESID 371 (G): H 8.632 8.632 9.045 -0.413 RESID 372 (L): N 122.901 122.901 122.149 0.752 RESID 372 (L): HA 4.035 4.035 4.223 -0.188 RESID 372 (L): C 177.704 177.704 178.599 -0.895 RESID 372 (L): CA 57.913 57.913 56.984 0.929 RESID 372 (L): CB 42.136 42.136 41.312 0.824 RESID 372 (L): H 8.876 8.876 8.015 0.861 RESID 373 (A): N 120.103 120.103 121.988 -1.885 RESID 373 (A): HA 4.462 4.462 4.220 0.242 RESID 373 (A): C 179.091 179.091 179.159 -0.068 RESID 373 (A): CA 55.441 55.441 55.279 0.162 RESID 373 (A): CB 18.098 18.098 18.653 -0.555 RESID 373 (A): H 8.062 8.062 8.530 -0.468 RESID 374 (R): N 118.071 118.071 118.365 -0.294 RESID 374 (R): HA 4.117 4.117 4.085 0.032 RESID 374 (R): C 179.414 179.414 178.244 1.170 RESID 374 (R): CA 59.297 59.297 58.999 0.298 RESID 374 (R): CB 30.069 30.069 29.716 0.353 RESID 374 (R): H 7.725 7.725 7.913 -0.188 RESID 375 (L): N 121.601 121.601 121.698 -0.097 RESID 375 (L): HA 4.015 4.015 4.215 -0.200 RESID 375 (L): C 180.087 180.087 178.919 1.168 RESID 375 (L): CA 58.553 58.553 58.326 0.227 RESID 375 (L): CB 41.495 41.495 41.382 0.113 RESID 375 (L): H 7.877 7.877 7.537 0.340 RESID 376 (W): N 121.543 121.543 121.050 0.493 RESID 376 (W): HA 4.333 4.333 3.964 0.369 RESID 376 (W): C 177.572 177.572 178.450 -0.878 RESID 376 (W): CA 59.091 59.091 59.344 -0.253 RESID 376 (W): CB 30.305 30.305 29.713 0.592 RESID 376 (W): H 8.615 8.615 8.541 0.074 RESID 377 (G): N 105.532 105.532 105.661 -0.129 RESID 377 (G): C 176.057 176.057 176.035 0.022 RESID 377 (G): CA 48.035 48.035 46.788 1.248 RESID 377 (G): H 8.877 8.877 8.867 0.010 RESID 378 (N): N 119.996 119.996 120.186 -0.190 RESID 378 (N): HA 4.403 4.403 4.463 -0.060 RESID 378 (N): C 178.112 178.112 176.773 1.339 RESID 378 (N): CA 56.229 56.229 56.361 -0.132 RESID 378 (N): CB 38.272 38.272 38.657 -0.385 RESID 378 (N): H 8.176 8.176 8.229 -0.053 RESID 379 (H): N 121.459 121.459 118.550 2.909 RESID 379 (H): HA 4.129 4.129 4.290 -0.161 RESID 379 (H): C 175.858 175.858 176.199 -0.341 RESID 379 (H): CA 59.234 59.234 58.712 0.522 RESID 379 (H): CB 29.473 29.473 29.761 -0.288 RESID 379 (H): H 8.138 8.138 8.333 -0.195 RESID 380 (K): N 115.130 115.130 115.697 -0.567 RESID 380 (K): HA 3.797 3.797 4.026 -0.229 RESID 380 (K): C 175.468 175.468 175.363 0.105 RESID 380 (K): CA 54.085 54.085 55.669 -1.584 RESID 380 (K): CB 30.887 30.887 32.896 -2.009 RESID 380 (K): H 7.552 7.552 7.729 -0.177 RESID 381 (N): N 116.632 116.632 117.445 -0.813 RESID 381 (N): HA 4.264 4.264 4.293 -0.029 RESID 381 (N): C 174.332 174.332 173.959 0.373 RESID 381 (N): CA 54.189 54.189 53.936 0.253 RESID 381 (N): CB 37.343 37.343 37.006 0.337 RESID 381 (N): H 7.715 7.715 7.760 -0.045 RESID 382 (R): N 117.701 117.701 118.725 -1.024 RESID 382 (R): HA 4.583 4.583 4.668 -0.085 RESID 382 (R): C 176.172 176.172 176.720 -0.548 RESID 382 (R): CA 54.167 54.167 54.106 0.061 RESID 382 (R): CB 31.882 31.882 31.344 0.538 RESID 382 (R): H 8.465 8.465 8.185 0.280 RESID 383 (T): N 114.338 114.338 117.955 -3.617 RESID 383 (T): HA 4.208 4.208 4.207 0.001 RESID 383 (T): C 174.496 174.496 174.768 -0.272 RESID 383 (T): CA 62.345 62.345 64.508 -2.163 RESID 383 (T): CB 69.699 69.699 69.135 0.564 RESID 383 (T): H 8.274 8.274 8.520 -0.246 RESID 384 (N): N 119.031 119.031 118.019 1.012 RESID 384 (N): HA 4.607 4.607 4.816 -0.209 RESID 384 (N): C 174.829 174.829 173.747 1.082 RESID 384 (N): CA 53.155 53.155 52.916 0.239 RESID 384 (N): CB 37.871 37.871 38.395 -0.524 RESID 384 (N): H 8.457 8.457 8.164 0.293 RESID 385 (M): N 119.922 119.922 120.471 -0.549 RESID 385 (M): HA 4.558 4.558 4.403 0.155 RESID 385 (M): C 174.921 174.921 175.008 -0.087 RESID 385 (M): CA 55.271 55.271 55.868 -0.598 RESID 385 (M): CB 30.991 30.991 33.166 -2.175 RESID 385 (M): H 8.073 8.073 7.386 0.687 RESID 386 (T): N 113.771 113.771 116.887 -3.116 RESID 386 (T): HA 4.693 4.693 4.638 0.055 RESID 386 (T): C 175.459 175.459 174.328 1.131 RESID 386 (T): CA 59.043 59.043 59.643 -0.600 RESID 386 (T): CB 72.393 72.393 71.645 0.748 RESID 386 (T): H 7.076 7.076 7.842 -0.766 RESID 387 (Y): N 123.521 123.521 122.103 1.418 RESID 387 (Y): HA 4.127 4.127 4.187 -0.060 RESID 387 (Y): C 177.432 177.432 177.167 0.265 RESID 387 (Y): CA 62.527 62.527 61.574 0.953 RESID 387 (Y): CB 37.289 37.289 38.937 -1.647 RESID 387 (Y): H 9.726 9.726 9.197 0.529 RESID 388 (E): N 121.083 121.083 119.470 1.613 RESID 388 (E): HA 3.825 3.825 3.781 0.044 RESID 388 (E): C 179.225 179.225 178.807 0.418 RESID 388 (E): CA 60.476 60.476 60.026 0.450 RESID 388 (E): CB 29.087 29.087 28.980 0.107 RESID 388 (E): H 8.843 8.843 8.328 0.515 RESID 389 (K): N 119.209 119.209 118.613 0.596 RESID 389 (K): HA 3.971 3.971 4.003 -0.032 RESID 389 (K): C 179.944 179.944 178.987 0.957 RESID 389 (K): CA 59.897 59.897 58.985 0.912 RESID 389 (K): CB 33.359 33.359 32.014 1.345 RESID 389 (K): H 7.605 7.605 7.436 0.169 RESID 390 (M): N 122.401 122.401 120.750 1.651 RESID 390 (M): HA 3.944 3.944 3.927 0.017 RESID 390 (M): C 177.716 177.716 177.364 0.352 RESID 390 (M): CA 59.547 59.547 59.017 0.530 RESID 390 (M): CB 33.315 33.315 32.314 1.001 RESID 390 (M): H 8.229 8.229 7.567 0.662 RESID 391 (S): N 114.652 114.652 114.962 -0.310 RESID 391 (S): HA 3.771 3.771 3.678 0.093 RESID 391 (S): C 176.449 176.449 176.198 0.251 RESID 391 (S): CA 61.554 61.554 61.296 0.258 RESID 391 (S): CB 62.278 62.278 62.748 -0.470 RESID 391 (S): H 8.829 8.829 8.303 0.526 RESID 392 (R): N 122.213 122.213 120.245 1.968 RESID 392 (R): HA 3.945 3.945 3.805 0.140 RESID 392 (R): C 178.600 178.600 178.356 0.244 RESID 392 (R): CA 59.571 59.571 58.590 0.981 RESID 392 (R): CB 29.914 29.914 29.227 0.687 RESID 392 (R): H 7.413 7.413 7.942 -0.529 RESID 393 (A): N 122.327 122.327 121.850 0.477 RESID 393 (A): HA 4.157 4.157 3.724 0.433 RESID 393 (A): C 180.147 180.147 179.180 0.967 RESID 393 (A): CA 54.749 54.749 54.565 0.184 RESID 393 (A): CB 18.529 18.529 17.884 0.644 RESID 393 (A): H 7.256 7.256 7.272 -0.016 RESID 394 (L): N 117.582 117.582 118.132 -0.550 RESID 394 (L): HA 3.769 3.769 3.492 0.277 RESID 394 (L): C 178.139 178.139 178.705 -0.566 RESID 394 (L): CA 58.012 58.012 57.351 0.661 RESID 394 (L): CB 41.396 41.396 41.107 0.289 RESID 394 (L): H 7.768 7.768 7.622 0.146 RESID 395 (R): N 116.204 116.204 116.798 -0.594 RESID 395 (R): HA 3.445 3.445 3.301 0.144 RESID 395 (R): C 179.423 179.423 179.286 0.137 RESID 395 (R): CA 58.829 58.829 58.639 0.190 RESID 395 (R): CB 29.776 29.776 29.552 0.224 RESID 395 (R): H 7.595 7.595 8.234 -0.639 RESID 396 (H): N 118.573 118.573 120.195 -1.622 RESID 396 (H): HA 4.401 4.401 4.399 0.002 RESID 396 (H): C 177.218 177.218 177.311 -0.093 RESID 396 (H): CA 58.821 58.821 58.915 -0.094 RESID 396 (H): CB 29.753 29.753 29.872 -0.119 RESID 396 (H): H 7.362 7.362 7.688 -0.326 RESID 397 (Y): N 115.773 115.773 119.401 -3.628 RESID 397 (Y): HA 4.259 4.259 4.123 0.136 RESID 397 (Y): C 178.802 178.802 178.270 0.532 RESID 397 (Y): CA 60.329 60.329 59.694 0.635 RESID 397 (Y): CB 37.379 37.379 36.781 0.598 RESID 397 (Y): H 7.568 7.568 8.073 -0.505 RESID 398 (Y): N 121.825 121.825 118.682 3.143 RESID 398 (Y): HA 5.413 5.413 4.897 0.516 RESID 398 (Y): C 181.169 181.169 179.031 2.138 RESID 398 (Y): CA 57.775 57.775 58.780 -1.005 RESID 398 (Y): CB 36.972 36.972 37.304 -0.332 RESID 398 (Y): H 8.116 8.116 7.829 0.287 RESID 399 (K): N 120.934 120.934 119.037 1.897 RESID 399 (K): HA 4.127 4.127 4.149 -0.022 RESID 399 (K): C 177.928 177.928 178.042 -0.114 RESID 399 (K): CA 58.912 58.912 59.155 -0.243 RESID 399 (K): CB 32.188 32.188 32.402 -0.214 RESID 399 (K): H 7.771 7.771 7.605 0.166 RESID 400 (L): N 116.022 116.022 117.473 -1.451 RESID 400 (L): HA 4.291 4.291 4.305 -0.014 RESID 400 (L): C 175.827 175.827 176.064 -0.237 RESID 400 (L): CA 54.675 54.675 54.489 0.187 RESID 400 (L): CB 43.081 43.081 41.014 2.067 RESID 400 (L): H 7.144 7.144 7.615 -0.471 RESID 401 (N): N 115.201 115.201 114.094 1.107 RESID 401 (N): HA 4.352 4.352 4.404 -0.052 RESID 401 (N): C 173.517 173.517 174.561 -1.044 RESID 401 (N): CA 54.602 54.602 54.837 -0.235 RESID 401 (N): CB 37.381 37.381 36.431 0.951 RESID 401 (N): H 8.047 8.047 7.670 0.377 RESID 402 (I): N 113.907 113.907 115.556 -1.649 RESID 402 (I): HA 4.059 4.059 4.030 0.029 RESID 402 (I): C 176.279 176.279 175.464 0.815 RESID 402 (I): CA 63.797 63.797 62.637 1.160 RESID 402 (I): CB 40.395 40.395 39.874 0.521 RESID 402 (I): H 7.986 7.986 8.421 -0.435 RESID 403 (I): N 116.766 116.766 116.048 0.718 RESID 403 (I): HA 5.042 5.042 4.674 0.368 RESID 403 (I): C 173.945 173.945 174.164 -0.219 RESID 403 (I): CA 59.247 59.247 59.405 -0.158 RESID 403 (I): CB 43.414 43.414 42.096 1.319 RESID 403 (I): H 7.042 7.042 7.298 -0.256 RESID 404 (R): N 123.256 123.256 121.907 1.349 RESID 404 (R): HA 4.751 4.751 4.530 0.221 RESID 404 (R): C 174.757 174.757 173.635 1.122 RESID 404 (R): CA 54.274 54.274 54.605 -0.331 RESID 404 (R): CB 34.492 34.492 33.828 0.664 RESID 404 (R): H 8.931 8.931 9.270 -0.339 RESID 405 (K): N 125.627 125.627 122.191 3.436 RESID 405 (K): HA 4.076 4.076 4.403 -0.327 RESID 405 (K): C 176.481 176.481 176.253 0.228 RESID 405 (K): CA 56.446 56.446 54.184 2.262 RESID 405 (K): CB 32.758 32.758 33.682 -0.924 RESID 405 (K): H 8.294 8.294 8.183 0.111 RESID 406 (E): N 128.187 128.187 125.509 2.678 RESID 406 (E): HA 4.447 4.447 4.436 0.011 RESID 406 (E): C 174.401 174.401 175.075 -0.674 RESID 406 (E): CA 53.751 53.751 53.690 0.061 RESID 406 (E): CB 29.951 29.951 28.139 1.812 RESID 406 (E): H 8.016 8.016 8.264 -0.248 RESID 407 (P): HA 4.288 4.288 4.342 -0.054 RESID 407 (P): C 177.654 177.654 177.006 0.648 RESID 407 (P): CA 63.433 63.433 62.973 0.460 RESID 407 (P): CB 32.152 32.152 31.168 0.984 RESID 408 (G): N 109.679 109.679 114.813 -5.134 RESID 408 (G): C 173.976 173.976 174.174 -0.198 RESID 408 (G): CA 45.539 45.539 45.255 0.284 RESID 408 (G): H 8.514 8.514 8.631 -0.117 RESID 409 (Q): N 116.897 116.897 117.746 -0.849 RESID 409 (Q): HA 4.489 4.489 4.550 -0.061 RESID 409 (Q): C 175.371 175.371 175.245 0.126 RESID 409 (Q): CA 54.472 54.472 54.715 -0.243 RESID 409 (Q): CB 31.301 31.301 30.747 0.555 RESID 409 (Q): H 7.572 7.572 7.635 -0.063 RESID 410 (R): N 120.458 120.458 118.322 2.136 RESID 410 (R): HA 4.275 4.275 4.466 -0.191 RESID 410 (R): C 176.227 176.227 176.718 -0.491 RESID 410 (R): CA 56.891 56.891 57.753 -0.862 RESID 410 (R): CB 31.475 31.475 30.670 0.805 RESID 410 (R): H 8.254 8.254 8.474 -0.220 RESID 411 (L): N 119.424 119.424 120.706 -1.282 RESID 411 (L): HA 4.048 4.048 4.504 -0.456 RESID 411 (L): C 173.277 173.277 174.961 -1.684 RESID 411 (L): CA 55.111 55.111 53.795 1.315 RESID 411 (L): CB 40.298 40.298 42.108 -1.810 RESID 411 (L): H 8.467 8.467 7.936 0.531 RESID 412 (L): N 119.126 119.126 122.171 -3.045 RESID 412 (L): HA 5.036 5.036 4.757 0.279 RESID 412 (L): C 175.323 175.323 174.492 0.831 RESID 412 (L): CA 53.175 53.175 53.492 -0.317 RESID 412 (L): CB 45.482 45.482 43.362 2.120 RESID 412 (L): H 6.769 6.769 7.603 -0.834 RESID 413 (F): N 122.107 122.107 123.146 -1.039 RESID 413 (F): HA 4.848 4.848 4.888 -0.040 RESID 413 (F): C 172.764 172.764 173.584 -0.820 RESID 413 (F): CA 55.848 55.848 56.300 -0.452 RESID 413 (F): CB 44.675 44.675 43.060 1.615 RESID 413 (F): H 8.648 8.648 9.027 -0.379 RESID 414 (R): N 119.466 119.466 121.741 -2.275 RESID 414 (R): HA 5.578 5.578 5.249 0.329 RESID 414 (R): C 177.476 177.476 175.214 2.262 RESID 414 (R): CA 54.198 54.198 54.268 -0.070 RESID 414 (R): CB 36.128 36.128 33.397 2.731 RESID 414 (R): H 9.117 9.117 9.001 0.116 RESID 415 (F): N 124.357 124.357 128.594 -4.237 RESID 415 (F): HA 5.037 5.037 4.748 0.289 RESID 415 (F): C 176.084 176.084 176.396 -0.312 RESID 415 (F): CA 59.719 59.719 59.915 -0.196 RESID 415 (F): CB 40.812 40.812 39.142 1.670 RESID 415 (F): H 8.984 8.984 9.657 -0.673 RESID 416 (M): N 121.301 121.301 124.619 -3.318 RESID 416 (M): HA 4.670 4.670 4.243 0.427 RESID 416 (M): C 176.543 176.543 176.447 0.096 RESID 416 (M): CA 54.863 54.863 57.900 -3.037 RESID 416 (M): CB 31.711 31.711 32.514 -0.803 RESID 416 (M): H 8.671 8.671 8.607 0.064 RESID 417 (K): N 117.759 117.759 116.871 0.888 RESID 417 (K): HA 4.856 4.856 4.741 0.115 RESID 417 (K): C 175.445 175.445 175.131 0.314 RESID 417 (K): CA 54.550 54.550 54.812 -0.262 RESID 417 (K): CB 37.828 37.828 36.411 1.417 RESID 417 (K): H 7.656 7.656 7.641 0.015 RESID 418 (T): N 112.506 112.506 111.373 1.133 RESID 418 (T): HA 4.372 4.372 4.981 -0.609 RESID 418 (T): C 173.594 173.594 173.938 -0.344 RESID 418 (T): CA 59.640 59.640 58.987 0.653 RESID 418 (T): CB 68.065 68.065 68.447 -0.382 RESID 418 (T): H 8.685 8.685 8.135 0.550 RESID 419 (P): HA 3.748 3.748 3.934 -0.186 RESID 419 (P): C 177.219 177.219 178.577 -1.358 RESID 419 (P): CA 65.592 65.592 66.380 -0.788 RESID 419 (P): CB 31.739 31.739 31.771 -0.032 RESID 420 (D): N 114.631 114.631 115.296 -0.665 RESID 420 (D): HA 4.265 4.265 4.361 -0.096 RESID 420 (D): C 177.962 177.962 177.549 0.413 RESID 420 (D): CA 56.371 56.371 56.869 -0.498 RESID 420 (D): CB 40.662 40.662 40.646 0.016 RESID 420 (D): H 7.962 7.962 8.394 -0.432 RESID 421 (E): N 119.501 119.501 117.938 1.563 RESID 421 (E): HA 4.043 4.043 4.139 -0.096 RESID 421 (E): C 178.599 178.599 178.938 -0.339 RESID 421 (E): CA 58.113 58.113 58.578 -0.465 RESID 421 (E): CB 30.721 30.721 29.950 0.771 RESID 421 (E): H 7.661 7.661 7.824 -0.163 RESID 422 (I): N 120.594 120.594 120.412 0.182 RESID 422 (I): HA 3.641 3.641 3.728 -0.087 RESID 422 (I): C 177.752 177.752 177.471 0.281 RESID 422 (I): CA 62.931 62.931 64.675 -1.744 RESID 422 (I): CB 38.185 38.185 37.790 0.395 RESID 422 (I): H 7.861 7.861 8.136 -0.275 RESID 423 (M): N 119.187 119.187 116.834 2.353 RESID 423 (M): HA 4.391 4.391 4.463 -0.072 RESID 423 (M): C 176.982 176.982 176.921 0.061 RESID 423 (M): CA 56.491 56.491 57.143 -0.652 RESID 423 (M): CB 32.584 32.584 32.374 0.210 RESID 423 (M): H 8.158 8.158 8.316 -0.158 RESID 424 (S): N 114.933 114.933 114.814 0.119 RESID 424 (S): HA 4.394 4.394 4.526 -0.132 RESID 424 (S): C 175.238 175.238 174.993 0.245 RESID 424 (S): CA 59.423 59.423 58.273 1.150 RESID 424 (S): CB 63.695 63.695 62.010 1.685 RESID 424 (S): H 7.854 7.854 7.747 0.107 RESID 425 (G): N 110.045 110.045 110.827 -0.782 RESID 425 (G): C 174.194 174.194 175.658 -1.464 RESID 425 (G): CA 45.432 45.432 45.352 0.079 RESID 425 (G): H 8.061 8.061 7.760 0.301 RESID 426 (R): N 119.987 119.987 121.134 -1.147 RESID 426 (R): HA 4.475 4.475 4.207 0.268 RESID 426 (R): C 177.308 177.308 177.249 0.059 RESID 426 (R): CA 56.195 56.195 58.135 -1.940 RESID 426 (R): CB 30.354 30.354 30.145 0.209 RESID 426 (R): H 8.092 8.092 7.724 0.368 RESID 427 (T): N 114.398 114.398 113.550 0.848 RESID 427 (T): HA 4.298 4.298 4.623 -0.325 RESID 427 (T): C 174.913 174.913 174.728 0.185 RESID 427 (T): CA 62.673 62.673 61.107 1.566 RESID 427 (T): CB 69.473 69.473 69.432 0.041 RESID 427 (T): H 8.319 8.319 7.785 0.534 RESID 428 (D): N 121.983 121.983 122.991 -1.008 RESID 428 (D): HA 4.508 4.508 4.522 -0.014 RESID 428 (D): C 176.956 176.956 177.693 -0.737 RESID 428 (D): CA 55.433 55.433 57.061 -1.628 RESID 428 (D): CB 40.746 40.746 41.124 -0.378 RESID 428 (D): H 8.488 8.488 8.669 -0.181 RESID 429 (R): N 119.821 119.821 117.845 1.976 RESID 429 (R): HA 4.277 4.277 4.227 0.050 RESID 429 (R): C 177.078 177.078 178.363 -1.285 RESID 429 (R): CA 56.984 56.984 58.288 -1.304 RESID 429 (R): CB 30.224 30.224 30.331 -0.106 RESID 429 (R): H 8.088 8.088 8.450 -0.362 RESID 430 (L): N 120.887 120.887 121.613 -0.726 RESID 430 (L): HA 4.176 4.176 4.218 -0.042 RESID 430 (L): C 177.732 177.732 178.468 -0.736 RESID 430 (L): CA 56.324 56.324 58.045 -1.721 RESID 430 (L): CB 42.262 42.262 42.001 0.261 RESID 430 (L): H 7.945 7.945 8.134 -0.189 RESID 431 (E): N 119.799 119.799 116.617 3.182 RESID 431 (E): HA 4.082 4.082 4.039 0.043 RESID 431 (E): C 177.281 177.281 177.899 -0.618 RESID 431 (E): CA 58.011 58.011 58.862 -0.851 RESID 431 (E): CB 30.191 30.191 29.427 0.764 RESID 431 (E): H 8.268 8.268 7.920 0.348 RESID 432 (H): N 118.048 118.048 115.588 2.460 RESID 432 (H): HA 4.584 4.584 4.445 0.139 RESID 432 (H): C 175.678 175.678 177.310 -1.632 RESID 432 (H): CA 56.571 56.571 58.451 -1.880 RESID 432 (H): CB 29.352 29.352 30.165 -0.813 RESID 432 (H): H 8.166 8.166 8.013 0.153 RESID 433 (L): N 122.228 122.228 117.924 4.304 RESID 433 (L): HA 4.176 4.176 4.107 0.069 RESID 433 (L): C 177.904 177.904 178.787 -0.883 RESID 433 (L): CA 56.237 56.237 57.060 -0.823 RESID 433 (L): CB 42.305 42.305 41.828 0.477 RESID 433 (L): H 8.072 8.072 7.549 0.523 RESID 434 (E): N 119.413 119.413 118.085 1.328 RESID 434 (E): HA 4.309 4.309 4.175 0.134 RESID 434 (E): C 176.560 176.560 178.305 -1.745 RESID 434 (E): CA 57.098 57.098 56.703 0.395 RESID 434 (E): CB 30.301 30.301 28.755 1.546 RESID 434 (E): H 8.331 8.331 8.004 0.327 RESID 435 (S): N 115.859 115.859 114.695 1.164 RESID 435 (S): HA 4.443 4.443 4.154 0.289 RESID 435 (S): C 173.630 173.630 174.558 -0.928 RESID 435 (S): CA 58.591 58.591 59.658 -1.067 RESID 435 (S): CB 64.066 64.066 63.045 1.020 RESID 435 (S): H 7.976 7.976 7.758 0.218 N HA C CA CB H RESID 336 (L): -1.381 -0.050 1.072 -0.453 1.449 0.334 RESID 337 (L): ----- 0.515 -0.447 0.077 -1.630 ----- RESID 338 (W): -2.242 -0.533 -2.535 0.120 0.241 0.186 RESID 339 (D): ----- -0.384 -0.546 -0.433 1.630 ----- RESID 340 (Y): 0.011 -0.042 -0.383 1.500 1.067 -0.098 RESID 341 (V): -3.099 -0.216 -0.411 0.952 0.898 0.406 RESID 342 (Y): -1.304 -0.214 0.821 0.302 0.865 -0.127 RESID 343 (Q): 0.306 -0.307 2.218 0.721 -0.638 0.539 RESID 344 (L): 1.414 -0.209 0.211 1.083 0.224 0.253 RESID 345 (L): -2.487 -0.274 -0.232 -0.433 0.975 -0.924 RESID 346 (S): 2.639 -0.085 -2.053 -0.179 0.179 -0.341 RESID 347 (D): 0.648 0.108 -0.514 -0.502 -0.134 -0.263 RESID 348 (S): -1.310 0.086 0.049 1.188 -0.052 -0.200 RESID 349 (R): 0.884 0.136 1.152 0.436 0.271 -0.035 RESID 350 (Y): -0.185 0.236 1.537 2.096 -1.230 0.852 RESID 351 (E): -0.051 0.079 -1.151 0.703 0.852 -0.121 RESID 352 (N): -1.676 -0.055 -1.458 -0.508 -1.682 0.619 RESID 353 (F): -0.453 -0.028 0.697 1.810 0.365 0.855 RESID 354 (I): 1.934 0.004 -2.641 -0.854 -1.359 -0.200 RESID 355 (R): -0.223 0.059 1.016 -0.422 -0.109 -0.437 RESID 356 (W): -1.779 0.046 -0.293 0.108 0.862 0.108 RESID 357 (E): 1.366 0.196 0.229 -0.908 0.526 0.454 RESID 358 (D): -4.979 -0.149 0.394 -0.018 -0.201 -0.633 RESID 359 (K): 2.093 0.416 1.295 0.956 0.670 0.572 RESID 360 (E): 2.204 -0.192 0.600 1.382 0.346 -0.149 RESID 361 (S): -0.504 -0.039 -0.969 0.254 0.081 -0.153 RESID 362 (K): -1.743 -0.034 0.020 0.185 0.020 0.312 RESID 363 (I): -1.176 0.242 1.306 -0.653 0.530 -0.122 RESID 364 (F): 2.627 -0.126 -2.514 -0.248 1.142 0.469 RESID 365 (R): -0.739 0.382 1.075 -0.116 3.376 0.119 RESID 366 (I): -2.504 -0.025 -1.577 0.357 0.156 -0.384 RESID 367 (V): 0.735 -0.242 -0.314 -0.495 0.401 -0.577 RESID 368 (D): -2.443 0.164 -1.272 -0.917 -0.449 -0.777 RESID 369 (P): ----- -0.269 -0.464 0.553 -0.673 ----- RESID 370 (N): -2.122 0.069 0.770 0.467 0.109 -0.000 RESID 371 (G): 3.155 ----- 0.253 1.494 ----- -0.413 RESID 372 (L): 0.752 -0.188 -0.895 0.929 0.824 0.861 RESID 373 (A): -1.885 0.242 -0.068 0.162 -0.555 -0.468 RESID 374 (R): -0.294 0.032 1.170 0.298 0.353 -0.188 RESID 375 (L): -0.097 -0.200 1.168 0.227 0.113 0.340 RESID 376 (W): 0.493 0.369 -0.878 -0.253 0.592 0.074 RESID 377 (G): -0.129 ----- 0.022 1.248 ----- 0.010 RESID 378 (N): -0.190 -0.060 1.339 -0.132 -0.385 -0.053 RESID 379 (H): 2.909 -0.161 -0.341 0.522 -0.288 -0.195 RESID 380 (K): -0.567 -0.229 0.105 -1.584 -2.009 -0.177 RESID 381 (N): -0.813 -0.029 0.373 0.253 0.337 -0.045 RESID 382 (R): -1.024 -0.085 -0.548 0.061 0.538 0.280 RESID 383 (T): -3.617 0.001 -0.272 -2.163 0.564 -0.246 RESID 384 (N): 1.012 -0.209 1.082 0.239 -0.524 0.293 RESID 385 (M): -0.549 0.155 -0.087 -0.598 -2.175 0.687 RESID 386 (T): -3.116 0.055 1.131 -0.600 0.748 -0.766 RESID 387 (Y): 1.418 -0.060 0.265 0.953 -1.647 0.529 RESID 388 (E): 1.613 0.044 0.418 0.450 0.107 0.515 RESID 389 (K): 0.596 -0.032 0.957 0.912 1.345 0.169 RESID 390 (M): 1.651 0.017 0.352 0.530 1.001 0.662 RESID 391 (S): -0.310 0.093 0.251 0.258 -0.470 0.526 RESID 392 (R): 1.968 0.140 0.244 0.981 0.687 -0.529 RESID 393 (A): 0.477 0.433 0.967 0.184 0.644 -0.016 RESID 394 (L): -0.550 0.277 -0.566 0.661 0.289 0.146 RESID 395 (R): -0.594 0.144 0.137 0.190 0.224 -0.639 RESID 396 (H): -1.622 0.002 -0.093 -0.094 -0.119 -0.326 RESID 397 (Y): -3.628 0.136 0.532 0.635 0.598 -0.505 RESID 398 (Y): 3.143 0.516 2.138 -1.005 -0.332 0.287 RESID 399 (K): 1.897 -0.022 -0.114 -0.243 -0.214 0.166 RESID 400 (L): -1.451 -0.014 -0.237 0.187 2.067 -0.471 RESID 401 (N): 1.107 -0.052 -1.044 -0.235 0.951 0.377 RESID 402 (I): -1.649 0.029 0.815 1.160 0.521 -0.435 RESID 403 (I): 0.718 0.368 -0.219 -0.158 1.319 -0.256 RESID 404 (R): 1.349 0.221 1.122 -0.331 0.664 -0.339 RESID 405 (K): 3.436 -0.327 0.228 2.262 -0.924 0.111 RESID 406 (E): 2.678 0.011 -0.674 0.061 1.812 -0.248 RESID 407 (P): ----- -0.054 0.648 0.460 0.984 ----- RESID 408 (G): -5.134 ----- -0.198 0.284 ----- -0.117 RESID 409 (Q): -0.849 -0.061 0.126 -0.243 0.555 -0.063 RESID 410 (R): 2.136 -0.191 -0.491 -0.862 0.805 -0.220 RESID 411 (L): -1.282 -0.456 -1.684 1.315 -1.810 0.531 RESID 412 (L): -3.045 0.279 0.831 -0.317 2.120 -0.834 RESID 413 (F): -1.039 -0.040 -0.820 -0.452 1.615 -0.379 RESID 414 (R): -2.275 0.329 2.262 -0.070 2.731 0.116 RESID 415 (F): -4.237 0.289 -0.312 -0.196 1.670 -0.673 RESID 416 (M): -3.318 0.427 0.096 -3.037 -0.803 0.064 RESID 417 (K): 0.888 0.115 0.314 -0.262 1.417 0.015 RESID 418 (T): 1.133 -0.609 -0.344 0.653 -0.382 0.550 RESID 419 (P): ----- -0.186 -1.358 -0.788 -0.032 ----- RESID 420 (D): -0.665 -0.096 0.413 -0.498 0.016 -0.432 RESID 421 (E): 1.563 -0.096 -0.339 -0.465 0.771 -0.163 RESID 422 (I): 0.182 -0.087 0.281 -1.744 0.395 -0.275 RESID 423 (M): 2.353 -0.072 0.061 -0.652 0.210 -0.158 RESID 424 (S): 0.119 -0.132 0.245 1.150 1.685 0.107 RESID 425 (G): -0.782 ----- -1.464 0.079 ----- 0.301 RESID 426 (R): -1.147 0.268 0.059 -1.940 0.209 0.368 RESID 427 (T): 0.848 -0.325 0.185 1.566 0.041 0.534 RESID 428 (D): -1.008 -0.014 -0.737 -1.628 -0.378 -0.181 RESID 429 (R): 1.976 0.050 -1.285 -1.304 -0.106 -0.362 RESID 430 (L): -0.726 -0.042 -0.736 -1.721 0.261 -0.189 RESID 431 (E): 3.182 0.043 -0.618 -0.851 0.764 0.348 RESID 432 (H): 2.460 0.139 -1.632 -1.880 -0.813 0.153 RESID 433 (L): 4.304 0.069 -0.883 -0.823 0.477 0.523 RESID 434 (E): 1.328 0.134 -1.745 0.395 1.546 0.327 RESID 435 (S): 1.164 0.289 -0.928 -1.067 1.020 0.218 DATA CS_STAT_INFO N RMS: 1.948 ppm Count: 96 Average Difference: 0.090 +/- 1.957 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 105 Average Difference: -0.044 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 101 Average Difference: 0.065 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 101 Average Difference: -0.011 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 97 Average Difference: -0.324 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 96 Average Difference: -0.018 +/- 0.429 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 124.130 -0.599 RESID 335 (R): HA 4.411 4.411 4.427 -0.016 RESID 335 (R): C 176.473 176.473 176.901 -0.428 RESID 335 (R): CA 56.571 56.571 55.865 0.706 RESID 335 (R): CB 31.352 31.352 30.173 1.179 RESID 335 (R): H 9.347 9.347 8.665 0.682 RESID 336 (L): N 121.545 121.545 124.506 -2.961 RESID 336 (L): HA 4.293 4.293 4.327 -0.034 RESID 336 (L): C 178.837 178.837 177.649 1.188 RESID 336 (L): CA 54.652 54.652 54.890 -0.238 RESID 336 (L): CB 43.365 43.365 41.854 1.511 RESID 336 (L): H 8.556 8.556 8.192 0.364 RESID 337 (L): HA 3.441 3.441 2.815 0.626 RESID 337 (L): C 177.908 177.908 178.419 -0.511 RESID 337 (L): CA 58.771 58.771 58.608 0.164 RESID 337 (L): CB 40.192 40.192 41.716 -1.524 RESID 338 (W): N 114.624 114.624 116.823 -2.199 RESID 338 (W): HA 3.785 3.785 4.271 -0.486 RESID 338 (W): C 175.318 175.318 177.786 -2.468 RESID 338 (W): CA 59.891 59.891 60.001 -0.110 RESID 338 (W): CB 28.359 28.359 28.135 0.224 RESID 338 (W): H 7.515 7.515 7.338 0.177 RESID 339 (D): HA 3.813 3.813 4.139 -0.326 RESID 339 (D): C 177.355 177.355 177.730 -0.375 RESID 339 (D): CA 56.291 56.291 56.255 0.036 RESID 339 (D): CB 41.591 41.591 39.730 1.861 RESID 340 (Y): N 120.906 120.906 121.094 -0.188 RESID 340 (Y): HA 3.897 3.897 4.124 -0.227 RESID 340 (Y): C 177.011 177.011 177.673 -0.662 RESID 340 (Y): CA 61.913 61.913 60.884 1.029 RESID 340 (Y): CB 39.482 39.482 38.645 0.837 RESID 340 (Y): H 8.005 8.005 8.011 -0.006 RESID 341 (V): N 115.016 115.016 118.687 -3.671 RESID 341 (V): HA 2.992 2.992 3.216 -0.224 RESID 341 (V): C 176.751 176.751 177.193 -0.442 RESID 341 (V): CA 66.910 66.910 65.898 1.012 RESID 341 (V): CB 30.968 30.968 30.091 0.877 RESID 341 (V): H 8.287 8.287 8.077 0.210 RESID 342 (Y): N 119.030 119.030 120.071 -1.041 RESID 342 (Y): HA 3.641 3.641 3.882 -0.241 RESID 342 (Y): C 178.659 178.659 177.948 0.711 RESID 342 (Y): CA 63.010 63.010 62.534 0.476 RESID 342 (Y): CB 38.212 38.212 37.334 0.878 RESID 342 (Y): H 7.673 7.673 8.002 -0.329 RESID 343 (Q): N 119.113 119.113 118.682 0.431 RESID 343 (Q): HA 3.828 3.828 4.110 -0.282 RESID 343 (Q): C 179.955 179.955 177.344 2.611 RESID 343 (Q): CA 58.871 58.871 58.186 0.685 RESID 343 (Q): CB 27.514 27.514 27.947 -0.433 RESID 343 (Q): H 8.161 8.161 7.581 0.580 RESID 344 (L): N 121.401 121.401 118.295 3.106 RESID 344 (L): HA 3.611 3.611 4.140 -0.529 RESID 344 (L): C 179.789 179.789 179.304 0.485 RESID 344 (L): CA 58.043 58.043 56.451 1.592 RESID 344 (L): CB 41.598 41.598 41.507 0.091 RESID 344 (L): H 7.825 7.825 7.381 0.444 RESID 345 (L): N 116.853 116.853 119.727 -2.874 RESID 345 (L): HA 3.504 3.504 3.833 -0.329 RESID 345 (L): C 178.149 178.149 178.298 -0.149 RESID 345 (L): CA 56.473 56.473 56.668 -0.195 RESID 345 (L): CB 41.322 41.322 40.476 0.846 RESID 345 (L): H 7.503 7.503 8.192 -0.689 RESID 346 (S): N 112.491 112.491 110.912 1.579 RESID 346 (S): HA 4.522 4.522 4.706 -0.184 RESID 346 (S): C 172.441 172.441 173.635 -1.194 RESID 346 (S): CA 58.859 58.859 57.878 0.981 RESID 346 (S): CB 63.987 63.987 63.697 0.290 RESID 346 (S): H 7.277 7.277 7.561 -0.284 RESID 347 (D): N 122.161 122.161 121.267 0.894 RESID 347 (D): HA 4.966 4.966 4.877 0.089 RESID 347 (D): C 175.692 175.692 175.975 -0.283 RESID 347 (D): CA 52.805 52.805 53.373 -0.568 RESID 347 (D): CB 43.392 43.392 42.997 0.395 RESID 347 (D): H 7.345 7.345 7.368 -0.023 RESID 348 (S): N 120.164 120.164 122.771 -2.607 RESID 348 (S): HA 4.356 4.356 4.339 0.017 RESID 348 (S): C 176.200 176.200 176.119 0.081 RESID 348 (S): CA 61.207 61.207 59.760 1.447 RESID 348 (S): CB 63.226 63.226 63.190 0.036 RESID 348 (S): H 8.686 8.686 8.983 -0.297 RESID 349 (R): N 122.701 122.701 120.755 1.946 RESID 349 (R): HA 4.105 4.105 3.973 0.132 RESID 349 (R): C 178.120 178.120 177.008 1.112 RESID 349 (R): CA 58.604 58.604 58.160 0.444 RESID 349 (R): CB 29.854 29.854 29.395 0.459 RESID 349 (R): H 8.597 8.597 7.675 0.922 RESID 350 (Y): N 116.257 116.257 116.371 -0.114 RESID 350 (Y): HA 4.884 4.884 4.700 0.184 RESID 350 (Y): C 176.977 176.977 175.653 1.324 RESID 350 (Y): CA 58.758 58.758 56.509 2.249 RESID 350 (Y): CB 37.602 37.602 37.983 -0.381 RESID 350 (Y): H 8.285 8.285 7.759 0.526 RESID 351 (E): N 120.807 120.807 121.699 -0.892 RESID 351 (E): HA 4.454 4.454 4.426 0.028 RESID 351 (E): C 176.277 176.277 177.429 -1.152 RESID 351 (E): CA 59.135 59.135 58.516 0.619 RESID 351 (E): CB 29.674 29.674 28.989 0.685 RESID 351 (E): H 7.527 7.527 7.630 -0.103 RESID 352 (N): N 114.501 114.501 116.685 -2.184 RESID 352 (N): HA 4.471 4.471 4.537 -0.066 RESID 352 (N): C 174.426 174.426 175.906 -1.480 RESID 352 (N): CA 54.002 54.002 54.480 -0.478 RESID 352 (N): CB 36.943 36.943 38.279 -1.336 RESID 352 (N): H 8.647 8.647 8.186 0.461 RESID 353 (F): N 115.528 115.528 116.045 -0.517 RESID 353 (F): HA 4.751 4.751 4.754 -0.003 RESID 353 (F): C 176.374 176.374 176.065 0.309 RESID 353 (F): CA 59.617 59.617 58.028 1.589 RESID 353 (F): CB 41.431 41.431 40.752 0.679 RESID 353 (F): H 8.578 8.578 7.766 0.812 RESID 354 (I): N 120.520 120.520 118.171 2.349 RESID 354 (I): HA 5.063 5.063 4.997 0.066 RESID 354 (I): C 170.331 170.331 172.932 -2.601 RESID 354 (I): CA 59.835 59.835 60.691 -0.856 RESID 354 (I): CB 40.605 40.605 41.920 -1.315 RESID 354 (I): H 8.436 8.436 8.339 0.097 RESID 355 (R): N 121.401 121.401 120.614 0.787 RESID 355 (R): HA 4.916 4.916 4.812 0.104 RESID 355 (R): C 175.099 175.099 174.033 1.066 RESID 355 (R): CA 54.461 54.461 55.004 -0.543 RESID 355 (R): CB 33.662 33.662 33.572 0.090 RESID 355 (R): H 8.668 8.668 8.986 -0.318 RESID 356 (W): N 122.022 122.022 123.753 -1.731 RESID 356 (W): HA 4.894 4.894 4.859 0.035 RESID 356 (W): C 176.606 176.606 176.928 -0.322 RESID 356 (W): CA 57.835 57.835 57.757 0.078 RESID 356 (W): CB 30.564 30.564 29.705 0.859 RESID 356 (W): H 9.149 9.149 8.892 0.257 RESID 357 (E): N 125.415 125.415 124.044 1.371 RESID 357 (E): HA 4.686 4.686 4.503 0.183 RESID 357 (E): C 176.709 176.709 176.741 -0.032 RESID 357 (E): CA 56.939 56.939 57.952 -1.013 RESID 357 (E): CB 31.545 31.545 30.961 0.584 RESID 357 (E): H 9.524 9.524 9.028 0.496 RESID 358 (D): N 116.214 116.214 121.566 -5.352 RESID 358 (D): HA 4.759 4.759 4.993 -0.234 RESID 358 (D): C 176.124 176.124 175.648 0.476 RESID 358 (D): CA 53.481 53.481 53.731 -0.250 RESID 358 (D): CB 41.921 41.921 41.800 0.121 RESID 358 (D): H 7.828 7.828 8.399 -0.571 RESID 359 (K): N 127.750 127.750 124.749 3.001 RESID 359 (K): HA 3.162 3.162 2.863 0.299 RESID 359 (K): C 178.683 178.683 177.214 1.469 RESID 359 (K): CA 60.173 60.173 59.828 0.346 RESID 359 (K): CB 32.728 32.728 31.966 0.762 RESID 359 (K): H 9.221 9.221 8.725 0.496 RESID 360 (E): N 119.608 119.608 117.292 2.316 RESID 360 (E): HA 3.923 3.923 4.055 -0.132 RESID 360 (E): C 178.598 178.598 177.684 0.914 RESID 360 (E): CA 59.512 59.512 58.520 0.992 RESID 360 (E): CB 29.188 29.188 29.144 0.044 RESID 360 (E): H 8.343 8.343 8.697 -0.354 RESID 361 (S): N 113.313 113.313 113.552 -0.239 RESID 361 (S): HA 4.485 4.485 4.563 -0.078 RESID 361 (S): C 172.284 172.284 173.443 -1.159 RESID 361 (S): CA 58.745 58.745 58.086 0.659 RESID 361 (S): CB 63.728 63.728 63.788 -0.060 RESID 361 (S): H 7.466 7.466 7.426 0.040 RESID 362 (K): N 115.197 115.197 117.287 -2.090 RESID 362 (K): HA 3.894 3.894 3.938 -0.044 RESID 362 (K): C 175.489 175.489 175.225 0.264 RESID 362 (K): CA 57.641 57.641 57.246 0.395 RESID 362 (K): CB 29.811 29.811 30.059 -0.248 RESID 362 (K): H 7.741 7.741 7.590 0.151 RESID 363 (I): N 118.359 118.359 119.386 -1.027 RESID 363 (I): HA 5.356 5.356 5.120 0.236 RESID 363 (I): C 177.019 177.019 175.723 1.296 RESID 363 (I): CA 60.455 60.455 61.038 -0.583 RESID 363 (I): CB 40.081 40.081 39.670 0.411 RESID 363 (I): H 8.268 8.268 8.255 0.013 RESID 364 (F): N 128.287 128.287 125.555 2.732 RESID 364 (F): HA 5.576 5.576 5.676 -0.100 RESID 364 (F): C 170.447 170.447 172.892 -2.445 RESID 364 (F): CA 55.128 55.128 55.489 -0.360 RESID 364 (F): CB 44.010 44.010 42.980 1.030 RESID 364 (F): H 9.962 9.962 9.402 0.560 RESID 365 (R): N 120.900 120.900 121.330 -0.430 RESID 365 (R): HA 5.486 5.486 5.215 0.271 RESID 365 (R): C 176.462 176.462 175.218 1.244 RESID 365 (R): CA 53.609 53.609 53.823 -0.214 RESID 365 (R): CB 36.518 36.518 33.806 2.712 RESID 365 (R): H 9.427 9.427 9.337 0.090 RESID 366 (I): N 125.534 125.534 127.331 -1.797 RESID 366 (I): HA 4.209 4.209 4.230 -0.021 RESID 366 (I): C 173.899 173.899 175.571 -1.672 RESID 366 (I): CA 63.033 63.033 62.307 0.726 RESID 366 (I): CB 37.889 37.889 37.849 0.040 RESID 366 (I): H 8.643 8.643 9.038 -0.395 RESID 367 (V): N 129.194 129.194 127.711 1.483 RESID 367 (V): HA 3.679 3.679 3.944 -0.265 RESID 367 (V): C 175.919 175.919 176.295 -0.376 RESID 367 (V): CA 64.068 64.068 64.232 -0.164 RESID 367 (V): CB 32.884 32.884 32.413 0.470 RESID 367 (V): H 7.841 7.841 8.445 -0.604 RESID 368 (D): N 114.969 114.969 117.568 -2.599 RESID 368 (D): HA 5.222 5.222 5.078 0.144 RESID 368 (D): C 173.227 173.227 174.575 -1.348 RESID 368 (D): CA 50.238 50.238 51.172 -0.934 RESID 368 (D): CB 42.181 42.181 42.846 -0.665 RESID 368 (D): H 7.316 7.316 8.074 -0.758 RESID 369 (P): HA 3.809 3.809 4.139 -0.330 RESID 369 (P): C 177.958 177.958 178.465 -0.507 RESID 369 (P): CA 65.612 65.612 65.072 0.540 RESID 369 (P): CB 31.068 31.068 31.781 -0.713 RESID 370 (N): N 115.480 115.480 117.712 -2.232 RESID 370 (N): HA 4.604 4.604 4.509 0.095 RESID 370 (N): C 178.566 178.566 177.732 0.834 RESID 370 (N): CA 56.471 56.471 56.425 0.046 RESID 370 (N): CB 38.068 38.068 38.170 -0.102 RESID 370 (N): H 8.094 8.094 8.052 0.042 RESID 371 (G): N 111.371 111.371 107.738 3.633 RESID 371 (G): C 176.018 176.018 175.702 0.316 RESID 371 (G): CA 47.862 47.862 46.253 1.609 RESID 371 (G): H 8.632 8.632 9.185 -0.553 RESID 372 (L): N 122.901 122.901 122.426 0.475 RESID 372 (L): HA 4.035 4.035 4.207 -0.172 RESID 372 (L): C 177.704 177.704 178.505 -0.801 RESID 372 (L): CA 57.913 57.913 57.001 0.912 RESID 372 (L): CB 42.136 42.136 41.291 0.845 RESID 372 (L): H 8.876 8.876 7.949 0.927 RESID 373 (A): N 120.103 120.103 122.067 -1.964 RESID 373 (A): HA 4.462 4.462 4.219 0.243 RESID 373 (A): C 179.091 179.091 179.036 0.055 RESID 373 (A): CA 55.441 55.441 55.480 -0.039 RESID 373 (A): CB 18.098 18.098 18.640 -0.542 RESID 373 (A): H 8.062 8.062 8.677 -0.615 RESID 374 (R): N 118.071 118.071 118.750 -0.679 RESID 374 (R): HA 4.117 4.117 4.104 0.013 RESID 374 (R): C 179.414 179.414 178.355 1.059 RESID 374 (R): CA 59.297 59.297 58.848 0.449 RESID 374 (R): CB 30.069 30.069 29.654 0.415 RESID 374 (R): H 7.725 7.725 7.808 -0.083 RESID 375 (L): N 121.601 121.601 122.410 -0.809 RESID 375 (L): HA 4.015 4.015 4.142 -0.127 RESID 375 (L): C 180.087 180.087 178.593 1.494 RESID 375 (L): CA 58.553 58.553 58.365 0.188 RESID 375 (L): CB 41.495 41.495 41.527 -0.032 RESID 375 (L): H 7.877 7.877 7.663 0.214 RESID 376 (W): N 121.543 121.543 120.845 0.698 RESID 376 (W): HA 4.333 4.333 3.855 0.478 RESID 376 (W): C 177.572 177.572 178.206 -0.634 RESID 376 (W): CA 59.091 59.091 59.413 -0.322 RESID 376 (W): CB 30.305 30.305 29.601 0.704 RESID 376 (W): H 8.615 8.615 8.688 -0.073 RESID 377 (G): N 105.532 105.532 105.651 -0.119 RESID 377 (G): C 176.057 176.057 176.096 -0.039 RESID 377 (G): CA 48.035 48.035 46.906 1.129 RESID 377 (G): H 8.877 8.877 8.846 0.031 RESID 378 (N): N 119.996 119.996 120.869 -0.873 RESID 378 (N): HA 4.403 4.403 4.378 0.025 RESID 378 (N): C 178.112 178.112 177.555 0.557 RESID 378 (N): CA 56.229 56.229 55.935 0.294 RESID 378 (N): CB 38.272 38.272 38.262 0.010 RESID 378 (N): H 8.176 8.176 8.188 -0.012 RESID 379 (H): N 121.459 121.459 118.769 2.690 RESID 379 (H): HA 4.129 4.129 4.240 -0.111 RESID 379 (H): C 175.858 175.858 176.035 -0.177 RESID 379 (H): CA 59.234 59.234 58.523 0.711 RESID 379 (H): CB 29.473 29.473 29.654 -0.181 RESID 379 (H): H 8.138 8.138 8.087 0.051 RESID 380 (K): N 115.130 115.130 115.702 -0.572 RESID 380 (K): HA 3.797 3.797 3.999 -0.202 RESID 380 (K): C 175.468 175.468 175.204 0.264 RESID 380 (K): CA 54.085 54.085 55.664 -1.579 RESID 380 (K): CB 30.887 30.887 32.737 -1.851 RESID 380 (K): H 7.552 7.552 7.288 0.264 RESID 381 (N): N 116.632 116.632 113.578 3.054 RESID 381 (N): HA 4.264 4.264 4.269 -0.005 RESID 381 (N): C 174.332 174.332 173.852 0.480 RESID 381 (N): CA 54.189 54.189 53.948 0.241 RESID 381 (N): CB 37.343 37.343 37.317 0.026 RESID 381 (N): H 7.715 7.715 7.724 -0.009 RESID 382 (R): N 117.701 117.701 117.912 -0.211 RESID 382 (R): HA 4.583 4.583 4.697 -0.114 RESID 382 (R): C 176.172 176.172 175.741 0.431 RESID 382 (R): CA 54.167 54.167 53.841 0.326 RESID 382 (R): CB 31.882 31.882 31.880 0.002 RESID 382 (R): H 8.465 8.465 8.151 0.314 RESID 383 (T): N 114.338 114.338 118.658 -4.320 RESID 383 (T): HA 4.208 4.208 4.163 0.045 RESID 383 (T): C 174.496 174.496 175.024 -0.528 RESID 383 (T): CA 62.345 62.345 64.767 -2.422 RESID 383 (T): CB 69.699 69.699 69.073 0.626 RESID 383 (T): H 8.274 8.274 8.534 -0.260 RESID 384 (N): N 119.031 119.031 118.867 0.164 RESID 384 (N): HA 4.607 4.607 4.746 -0.139 RESID 384 (N): C 174.829 174.829 174.329 0.500 RESID 384 (N): CA 53.155 53.155 52.977 0.178 RESID 384 (N): CB 37.871 37.871 38.518 -0.647 RESID 384 (N): H 8.457 8.457 8.196 0.261 RESID 385 (M): N 119.922 119.922 121.471 -1.549 RESID 385 (M): HA 4.558 4.558 4.537 0.021 RESID 385 (M): C 174.921 174.921 174.729 0.192 RESID 385 (M): CA 55.271 55.271 53.870 1.401 RESID 385 (M): CB 30.991 30.991 32.606 -1.615 RESID 385 (M): H 8.073 8.073 7.512 0.561 RESID 386 (T): N 113.771 113.771 118.157 -4.386 RESID 386 (T): HA 4.693 4.693 4.600 0.093 RESID 386 (T): C 175.459 175.459 174.974 0.485 RESID 386 (T): CA 59.043 59.043 59.348 -0.305 RESID 386 (T): CB 72.393 72.393 72.098 0.295 RESID 386 (T): H 7.076 7.076 7.725 -0.649 RESID 387 (Y): N 123.521 123.521 122.344 1.177 RESID 387 (Y): HA 4.127 4.127 4.174 -0.047 RESID 387 (Y): C 177.432 177.432 177.186 0.246 RESID 387 (Y): CA 62.527 62.527 61.896 0.631 RESID 387 (Y): CB 37.289 37.289 38.811 -1.522 RESID 387 (Y): H 9.726 9.726 8.966 0.760 RESID 388 (E): N 121.083 121.083 119.932 1.151 RESID 388 (E): HA 3.825 3.825 3.779 0.046 RESID 388 (E): C 179.225 179.225 178.917 0.308 RESID 388 (E): CA 60.476 60.476 59.703 0.773 RESID 388 (E): CB 29.087 29.087 29.236 -0.149 RESID 388 (E): H 8.843 8.843 8.303 0.540 RESID 389 (K): N 119.209 119.209 118.989 0.220 RESID 389 (K): HA 3.971 3.971 3.990 -0.019 RESID 389 (K): C 179.944 179.944 178.886 1.058 RESID 389 (K): CA 59.897 59.897 58.968 0.929 RESID 389 (K): CB 33.359 33.359 32.051 1.308 RESID 389 (K): H 7.605 7.605 7.403 0.202 RESID 390 (M): N 122.401 122.401 119.683 2.718 RESID 390 (M): HA 3.944 3.944 3.958 -0.014 RESID 390 (M): C 177.716 177.716 177.174 0.542 RESID 390 (M): CA 59.547 59.547 58.848 0.699 RESID 390 (M): CB 33.315 33.315 32.513 0.802 RESID 390 (M): H 8.229 8.229 7.872 0.357 RESID 391 (S): N 114.652 114.652 114.729 -0.077 RESID 391 (S): HA 3.771 3.771 3.809 -0.038 RESID 391 (S): C 176.449 176.449 176.622 -0.173 RESID 391 (S): CA 61.554 61.554 61.506 0.048 RESID 391 (S): CB 62.278 62.278 62.032 0.245 RESID 391 (S): H 8.829 8.829 8.098 0.731 RESID 392 (R): N 122.213 122.213 122.517 -0.304 RESID 392 (R): HA 3.945 3.945 3.807 0.138 RESID 392 (R): C 178.600 178.600 178.200 0.400 RESID 392 (R): CA 59.571 59.571 59.152 0.419 RESID 392 (R): CB 29.914 29.914 29.403 0.511 RESID 392 (R): H 7.413 7.413 7.372 0.041 RESID 393 (A): N 122.327 122.327 121.790 0.537 RESID 393 (A): HA 4.157 4.157 3.709 0.448 RESID 393 (A): C 180.147 180.147 179.082 1.065 RESID 393 (A): CA 54.749 54.749 54.660 0.089 RESID 393 (A): CB 18.529 18.529 17.879 0.650 RESID 393 (A): H 7.256 7.256 7.260 -0.004 RESID 394 (L): N 117.582 117.582 118.040 -0.458 RESID 394 (L): HA 3.769 3.769 3.515 0.254 RESID 394 (L): C 178.139 178.139 178.662 -0.523 RESID 394 (L): CA 58.012 58.012 57.233 0.779 RESID 394 (L): CB 41.396 41.396 41.225 0.171 RESID 394 (L): H 7.768 7.768 7.298 0.470 RESID 395 (R): N 116.204 116.204 117.194 -0.990 RESID 395 (R): HA 3.445 3.445 3.119 0.326 RESID 395 (R): C 179.423 179.423 179.457 -0.034 RESID 395 (R): CA 58.829 58.829 58.479 0.350 RESID 395 (R): CB 29.776 29.776 29.396 0.380 RESID 395 (R): H 7.595 7.595 8.079 -0.484 RESID 396 (H): N 118.573 118.573 120.958 -2.385 RESID 396 (H): HA 4.401 4.401 4.362 0.039 RESID 396 (H): C 177.218 177.218 177.383 -0.165 RESID 396 (H): CA 58.821 58.821 58.885 -0.064 RESID 396 (H): CB 29.753 29.753 29.591 0.162 RESID 396 (H): H 7.362 7.362 8.071 -0.709 RESID 397 (Y): N 115.773 115.773 119.068 -3.295 RESID 397 (Y): HA 4.259 4.259 4.097 0.162 RESID 397 (Y): C 178.802 178.802 178.356 0.446 RESID 397 (Y): CA 60.329 60.329 59.741 0.588 RESID 397 (Y): CB 37.379 37.379 36.716 0.663 RESID 397 (Y): H 7.568 7.568 7.818 -0.250 RESID 398 (Y): N 121.825 121.825 118.093 3.732 RESID 398 (Y): HA 5.413 5.413 4.919 0.494 RESID 398 (Y): C 181.169 181.169 178.916 2.253 RESID 398 (Y): CA 57.775 57.775 58.897 -1.122 RESID 398 (Y): CB 36.972 36.972 37.184 -0.212 RESID 398 (Y): H 8.116 8.116 7.653 0.463 RESID 399 (K): N 120.934 120.934 119.012 1.922 RESID 399 (K): HA 4.127 4.127 4.177 -0.050 RESID 399 (K): C 177.928 177.928 177.727 0.201 RESID 399 (K): CA 58.912 58.912 58.941 -0.029 RESID 399 (K): CB 32.188 32.188 32.188 0.000 RESID 399 (K): H 7.771 7.771 7.777 -0.006 RESID 400 (L): N 116.022 116.022 117.073 -1.051 RESID 400 (L): HA 4.291 4.291 4.332 -0.041 RESID 400 (L): C 175.827 175.827 176.049 -0.222 RESID 400 (L): CA 54.675 54.675 54.395 0.280 RESID 400 (L): CB 43.081 43.081 40.995 2.086 RESID 400 (L): H 7.144 7.144 7.469 -0.325 RESID 401 (N): N 115.201 115.201 114.493 0.708 RESID 401 (N): HA 4.352 4.352 4.391 -0.039 RESID 401 (N): C 173.517 173.517 174.409 -0.892 RESID 401 (N): CA 54.602 54.602 55.000 -0.398 RESID 401 (N): CB 37.381 37.381 36.859 0.522 RESID 401 (N): H 8.047 8.047 7.705 0.342 RESID 402 (I): N 113.907 113.907 115.604 -1.697 RESID 402 (I): HA 4.059 4.059 4.103 -0.044 RESID 402 (I): C 176.279 176.279 175.582 0.697 RESID 402 (I): CA 63.797 63.797 62.384 1.413 RESID 402 (I): CB 40.395 40.395 40.018 0.377 RESID 402 (I): H 7.986 7.986 8.420 -0.434 RESID 403 (I): N 116.766 116.766 115.968 0.798 RESID 403 (I): HA 5.042 5.042 4.579 0.463 RESID 403 (I): C 173.945 173.945 174.254 -0.309 RESID 403 (I): CA 59.247 59.247 59.438 -0.191 RESID 403 (I): CB 43.414 43.414 41.828 1.586 RESID 403 (I): H 7.042 7.042 7.218 -0.176 RESID 404 (R): N 123.256 123.256 120.589 2.667 RESID 404 (R): HA 4.751 4.751 4.381 0.370 RESID 404 (R): C 174.757 174.757 173.622 1.135 RESID 404 (R): CA 54.274 54.274 54.597 -0.323 RESID 404 (R): CB 34.492 34.492 33.517 0.975 RESID 404 (R): H 8.931 8.931 9.110 -0.179 RESID 405 (K): N 125.627 125.627 121.283 4.344 RESID 405 (K): HA 4.076 4.076 4.414 -0.338 RESID 405 (K): C 176.481 176.481 176.041 0.440 RESID 405 (K): CA 56.446 56.446 53.953 2.493 RESID 405 (K): CB 32.758 32.758 33.761 -1.003 RESID 405 (K): H 8.294 8.294 8.090 0.204 RESID 406 (E): N 128.187 128.187 125.605 2.582 RESID 406 (E): HA 4.447 4.447 4.546 -0.099 RESID 406 (E): C 174.401 174.401 174.968 -0.567 RESID 406 (E): CA 53.751 53.751 53.234 0.517 RESID 406 (E): CB 29.951 29.951 28.251 1.700 RESID 406 (E): H 8.016 8.016 8.070 -0.054 RESID 407 (P): HA 4.288 4.288 4.355 -0.067 RESID 407 (P): C 177.654 177.654 176.843 0.811 RESID 407 (P): CA 63.433 63.433 63.045 0.388 RESID 407 (P): CB 32.152 32.152 31.105 1.046 RESID 408 (G): N 109.679 109.679 113.514 -3.835 RESID 408 (G): C 173.976 173.976 174.503 -0.527 RESID 408 (G): CA 45.539 45.539 44.829 0.710 RESID 408 (G): H 8.514 8.514 8.508 0.006 RESID 409 (Q): N 116.897 116.897 120.259 -3.362 RESID 409 (Q): HA 4.489 4.489 4.436 0.053 RESID 409 (Q): C 175.371 175.371 176.022 -0.651 RESID 409 (Q): CA 54.472 54.472 55.375 -0.903 RESID 409 (Q): CB 31.301 31.301 29.407 1.894 RESID 409 (Q): H 7.572 7.572 8.814 -1.242 RESID 410 (R): N 120.458 120.458 119.152 1.306 RESID 410 (R): HA 4.275 4.275 4.258 0.017 RESID 410 (R): C 176.227 176.227 177.136 -0.909 RESID 410 (R): CA 56.891 56.891 57.872 -0.981 RESID 410 (R): CB 31.475 31.475 29.729 1.746 RESID 410 (R): H 8.254 8.254 8.501 -0.247 RESID 411 (L): N 119.424 119.424 121.690 -2.266 RESID 411 (L): HA 4.048 4.048 4.628 -0.580 RESID 411 (L): C 173.277 173.277 175.313 -2.036 RESID 411 (L): CA 55.111 55.111 53.681 1.430 RESID 411 (L): CB 40.298 40.298 41.276 -0.979 RESID 411 (L): H 8.467 8.467 7.973 0.494 RESID 412 (L): N 119.126 119.126 121.863 -2.737 RESID 412 (L): HA 5.036 5.036 4.807 0.229 RESID 412 (L): C 175.323 175.323 174.583 0.740 RESID 412 (L): CA 53.175 53.175 53.436 -0.261 RESID 412 (L): CB 45.482 45.482 43.278 2.204 RESID 412 (L): H 6.769 6.769 7.149 -0.380 RESID 413 (F): N 122.107 122.107 123.698 -1.591 RESID 413 (F): HA 4.848 4.848 4.891 -0.043 RESID 413 (F): C 172.764 172.764 173.546 -0.782 RESID 413 (F): CA 55.848 55.848 56.217 -0.369 RESID 413 (F): CB 44.675 44.675 43.044 1.631 RESID 413 (F): H 8.648 8.648 9.004 -0.356 RESID 414 (R): N 119.466 119.466 121.865 -2.399 RESID 414 (R): HA 5.578 5.578 5.378 0.200 RESID 414 (R): C 177.476 177.476 175.269 2.207 RESID 414 (R): CA 54.198 54.198 54.243 -0.045 RESID 414 (R): CB 36.128 36.128 33.810 2.318 RESID 414 (R): H 9.117 9.117 8.811 0.306 RESID 415 (F): N 124.357 124.357 127.286 -2.929 RESID 415 (F): HA 5.037 5.037 4.722 0.315 RESID 415 (F): C 176.084 176.084 176.125 -0.041 RESID 415 (F): CA 59.719 59.719 60.559 -0.840 RESID 415 (F): CB 40.812 40.812 39.254 1.558 RESID 415 (F): H 8.984 8.984 9.557 -0.573 RESID 416 (M): N 121.301 121.301 122.956 -1.655 RESID 416 (M): HA 4.670 4.670 4.214 0.456 RESID 416 (M): C 176.543 176.543 176.626 -0.083 RESID 416 (M): CA 54.863 54.863 57.673 -2.811 RESID 416 (M): CB 31.711 31.711 32.531 -0.820 RESID 416 (M): H 8.671 8.671 8.659 0.012 RESID 417 (K): N 117.759 117.759 116.262 1.497 RESID 417 (K): HA 4.856 4.856 4.678 0.178 RESID 417 (K): C 175.445 175.445 174.782 0.663 RESID 417 (K): CA 54.550 54.550 54.824 -0.274 RESID 417 (K): CB 37.828 37.828 36.192 1.636 RESID 417 (K): H 7.656 7.656 7.731 -0.075 RESID 418 (T): N 112.506 112.506 110.972 1.534 RESID 418 (T): HA 4.372 4.372 4.952 -0.580 RESID 418 (T): C 173.594 173.594 173.534 0.060 RESID 418 (T): CA 59.640 59.640 58.569 1.071 RESID 418 (T): CB 68.065 68.065 69.201 -1.136 RESID 418 (T): H 8.685 8.685 7.997 0.688 RESID 419 (P): HA 3.748 3.748 3.871 -0.123 RESID 419 (P): C 177.219 177.219 178.631 -1.412 RESID 419 (P): CA 65.592 65.592 66.028 -0.436 RESID 419 (P): CB 31.739 31.739 31.790 -0.051 RESID 420 (D): N 114.631 114.631 115.585 -0.954 RESID 420 (D): HA 4.265 4.265 4.412 -0.147 RESID 420 (D): C 177.962 177.962 177.936 0.026 RESID 420 (D): CA 56.371 56.371 56.866 -0.495 RESID 420 (D): CB 40.662 40.662 40.681 -0.019 RESID 420 (D): H 7.962 7.962 8.416 -0.454 RESID 421 (E): N 119.501 119.501 118.615 0.886 RESID 421 (E): HA 4.043 4.043 4.167 -0.124 RESID 421 (E): C 178.599 178.599 178.677 -0.078 RESID 421 (E): CA 58.113 58.113 58.323 -0.210 RESID 421 (E): CB 30.721 30.721 30.017 0.704 RESID 421 (E): H 7.661 7.661 7.856 -0.195 RESID 422 (I): N 120.594 120.594 120.530 0.064 RESID 422 (I): HA 3.641 3.641 3.736 -0.095 RESID 422 (I): C 177.752 177.752 177.890 -0.138 RESID 422 (I): CA 62.931 62.931 64.824 -1.893 RESID 422 (I): CB 38.185 38.185 38.038 0.147 RESID 422 (I): H 7.861 7.861 7.768 0.093 RESID 423 (M): N 119.187 119.187 116.830 2.357 RESID 423 (M): HA 4.391 4.391 4.370 0.021 RESID 423 (M): C 176.982 176.982 177.073 -0.091 RESID 423 (M): CA 56.491 56.491 57.162 -0.671 RESID 423 (M): CB 32.584 32.584 32.099 0.485 RESID 423 (M): H 8.158 8.158 8.476 -0.318 RESID 424 (S): N 114.933 114.933 113.793 1.140 RESID 424 (S): HA 4.394 4.394 4.300 0.094 RESID 424 (S): C 175.238 175.238 175.564 -0.326 RESID 424 (S): CA 59.423 59.423 59.919 -0.496 RESID 424 (S): CB 63.695 63.695 63.753 -0.058 RESID 424 (S): H 7.854 7.854 7.719 0.135 RESID 425 (G): N 110.045 110.045 108.521 1.524 RESID 425 (G): C 174.194 174.194 175.318 -1.124 RESID 425 (G): CA 45.432 45.432 45.866 -0.434 RESID 425 (G): H 8.061 8.061 7.697 0.364 RESID 426 (R): N 119.987 119.987 121.654 -1.667 RESID 426 (R): HA 4.475 4.475 4.078 0.397 RESID 426 (R): C 177.308 177.308 177.635 -0.327 RESID 426 (R): CA 56.195 56.195 58.741 -2.546 RESID 426 (R): CB 30.354 30.354 30.029 0.325 RESID 426 (R): H 8.092 8.092 8.184 -0.092 RESID 427 (T): N 114.398 114.398 111.757 2.641 RESID 427 (T): HA 4.298 4.298 4.606 -0.308 RESID 427 (T): C 174.913 174.913 175.004 -0.091 RESID 427 (T): CA 62.673 62.673 62.179 0.493 RESID 427 (T): CB 69.473 69.473 68.952 0.521 RESID 427 (T): H 8.319 8.319 7.644 0.675 RESID 428 (D): N 121.983 121.983 123.756 -1.773 RESID 428 (D): HA 4.508 4.508 4.517 -0.009 RESID 428 (D): C 176.956 176.956 177.387 -0.431 RESID 428 (D): CA 55.433 55.433 56.591 -1.158 RESID 428 (D): CB 40.746 40.746 40.953 -0.207 RESID 428 (D): H 8.488 8.488 8.505 -0.017 RESID 429 (R): N 119.821 119.821 118.398 1.423 RESID 429 (R): HA 4.277 4.277 4.037 0.240 RESID 429 (R): C 177.078 177.078 178.879 -1.801 RESID 429 (R): CA 56.984 56.984 58.981 -1.997 RESID 429 (R): CB 30.224 30.224 30.195 0.029 RESID 429 (R): H 8.088 8.088 7.489 0.599 RESID 430 (L): N 120.887 120.887 120.824 0.063 RESID 430 (L): HA 4.176 4.176 4.252 -0.076 RESID 430 (L): C 177.732 177.732 178.786 -1.054 RESID 430 (L): CA 56.324 56.324 57.882 -1.558 RESID 430 (L): CB 42.262 42.262 42.013 0.249 RESID 430 (L): H 7.945 7.945 8.130 -0.185 RESID 431 (E): N 119.799 119.799 117.001 2.798 RESID 431 (E): HA 4.082 4.082 4.054 0.028 RESID 431 (E): C 177.281 177.281 178.489 -1.208 RESID 431 (E): CA 58.011 58.011 58.838 -0.827 RESID 431 (E): CB 30.191 30.191 29.420 0.771 RESID 431 (E): H 8.268 8.268 7.935 0.333 RESID 432 (H): N 118.048 118.048 116.491 1.557 RESID 432 (H): HA 4.584 4.584 4.388 0.196 RESID 432 (H): C 175.678 175.678 176.838 -1.160 RESID 432 (H): CA 56.571 56.571 58.567 -1.996 RESID 432 (H): CB 29.352 29.352 30.101 -0.749 RESID 432 (H): H 8.166 8.166 8.117 0.049 RESID 433 (L): N 122.228 122.228 116.860 5.368 RESID 433 (L): HA 4.176 4.176 4.222 -0.046 RESID 433 (L): C 177.904 177.904 179.035 -1.131 RESID 433 (L): CA 56.237 56.237 56.814 -0.577 RESID 433 (L): CB 42.305 42.305 42.129 0.176 RESID 433 (L): H 8.072 8.072 7.615 0.457 RESID 434 (E): N 119.413 119.413 118.313 1.100 RESID 434 (E): HA 4.309 4.309 4.246 0.063 RESID 434 (E): C 176.560 176.560 178.361 -1.801 RESID 434 (E): CA 57.098 57.098 56.750 0.348 RESID 434 (E): CB 30.301 30.301 28.617 1.684 RESID 434 (E): H 8.331 8.331 8.101 0.230 RESID 435 (S): N 115.859 115.859 115.423 0.436 RESID 435 (S): HA 4.443 4.443 4.172 0.271 RESID 435 (S): C 173.630 173.630 174.679 -1.049 RESID 435 (S): CA 58.591 58.591 60.241 -1.650 RESID 435 (S): CB 64.066 64.066 63.084 0.982 RESID 435 (S): H 7.976 7.976 7.972 0.004 N HA C CA CB H RESID 336 (L): -2.961 -0.034 1.188 -0.238 1.511 0.364 RESID 337 (L): ----- 0.626 -0.511 0.164 -1.524 ----- RESID 338 (W): -2.199 -0.486 -2.468 -0.110 0.224 0.177 RESID 339 (D): ----- -0.326 -0.375 0.036 1.861 ----- RESID 340 (Y): -0.188 -0.227 -0.662 1.029 0.837 -0.006 RESID 341 (V): -3.671 -0.224 -0.442 1.012 0.877 0.210 RESID 342 (Y): -1.041 -0.241 0.711 0.476 0.878 -0.329 RESID 343 (Q): 0.431 -0.282 2.611 0.685 -0.433 0.580 RESID 344 (L): 3.106 -0.529 0.485 1.592 0.091 0.444 RESID 345 (L): -2.874 -0.329 -0.149 -0.195 0.846 -0.689 RESID 346 (S): 1.579 -0.184 -1.194 0.981 0.290 -0.284 RESID 347 (D): 0.894 0.089 -0.283 -0.568 0.395 -0.023 RESID 348 (S): -2.607 0.017 0.081 1.447 0.036 -0.297 RESID 349 (R): 1.946 0.132 1.112 0.444 0.459 0.922 RESID 350 (Y): -0.114 0.184 1.324 2.249 -0.381 0.526 RESID 351 (E): -0.892 0.028 -1.152 0.619 0.685 -0.103 RESID 352 (N): -2.184 -0.066 -1.480 -0.478 -1.336 0.461 RESID 353 (F): -0.517 -0.003 0.309 1.589 0.679 0.812 RESID 354 (I): 2.349 0.066 -2.601 -0.856 -1.315 0.097 RESID 355 (R): 0.787 0.104 1.066 -0.543 0.090 -0.318 RESID 356 (W): -1.731 0.035 -0.322 0.078 0.859 0.257 RESID 357 (E): 1.371 0.183 -0.032 -1.013 0.584 0.496 RESID 358 (D): -5.352 -0.234 0.476 -0.250 0.121 -0.571 RESID 359 (K): 3.001 0.299 1.469 0.346 0.762 0.496 RESID 360 (E): 2.316 -0.132 0.914 0.992 0.044 -0.354 RESID 361 (S): -0.239 -0.078 -1.159 0.659 -0.060 0.040 RESID 362 (K): -2.090 -0.044 0.264 0.395 -0.248 0.151 RESID 363 (I): -1.027 0.236 1.296 -0.583 0.411 0.013 RESID 364 (F): 2.732 -0.100 -2.445 -0.360 1.030 0.560 RESID 365 (R): -0.430 0.271 1.244 -0.214 2.712 0.090 RESID 366 (I): -1.797 -0.021 -1.672 0.726 0.040 -0.395 RESID 367 (V): 1.483 -0.265 -0.376 -0.164 0.470 -0.604 RESID 368 (D): -2.599 0.144 -1.348 -0.934 -0.665 -0.758 RESID 369 (P): ----- -0.330 -0.507 0.540 -0.713 ----- RESID 370 (N): -2.232 0.095 0.834 0.046 -0.102 0.042 RESID 371 (G): 3.633 ----- 0.316 1.609 ----- -0.553 RESID 372 (L): 0.475 -0.172 -0.801 0.912 0.845 0.927 RESID 373 (A): -1.964 0.243 0.055 -0.039 -0.542 -0.615 RESID 374 (R): -0.679 0.013 1.059 0.449 0.415 -0.083 RESID 375 (L): -0.809 -0.127 1.494 0.188 -0.032 0.214 RESID 376 (W): 0.698 0.478 -0.634 -0.322 0.704 -0.073 RESID 377 (G): -0.119 ----- -0.039 1.129 ----- 0.031 RESID 378 (N): -0.873 0.025 0.557 0.294 0.010 -0.012 RESID 379 (H): 2.690 -0.111 -0.177 0.711 -0.181 0.051 RESID 380 (K): -0.572 -0.202 0.264 -1.579 -1.851 0.264 RESID 381 (N): 3.054 -0.005 0.480 0.241 0.026 -0.009 RESID 382 (R): -0.211 -0.114 0.431 0.326 0.002 0.314 RESID 383 (T): -4.320 0.045 -0.528 -2.422 0.626 -0.260 RESID 384 (N): 0.164 -0.139 0.500 0.178 -0.647 0.261 RESID 385 (M): -1.549 0.021 0.192 1.401 -1.615 0.561 RESID 386 (T): -4.386 0.093 0.485 -0.305 0.295 -0.649 RESID 387 (Y): 1.177 -0.047 0.246 0.631 -1.522 0.760 RESID 388 (E): 1.151 0.046 0.308 0.773 -0.149 0.540 RESID 389 (K): 0.220 -0.019 1.058 0.929 1.308 0.202 RESID 390 (M): 2.718 -0.014 0.542 0.699 0.802 0.357 RESID 391 (S): -0.077 -0.038 -0.173 0.048 0.245 0.731 RESID 392 (R): -0.304 0.138 0.400 0.419 0.511 0.041 RESID 393 (A): 0.537 0.448 1.065 0.089 0.650 -0.004 RESID 394 (L): -0.458 0.254 -0.523 0.779 0.171 0.470 RESID 395 (R): -0.990 0.326 -0.034 0.350 0.380 -0.484 RESID 396 (H): -2.385 0.039 -0.165 -0.064 0.162 -0.709 RESID 397 (Y): -3.295 0.162 0.446 0.588 0.663 -0.250 RESID 398 (Y): 3.732 0.494 2.253 -1.122 -0.212 0.463 RESID 399 (K): 1.922 -0.050 0.201 -0.029 0.000 -0.006 RESID 400 (L): -1.051 -0.041 -0.222 0.280 2.086 -0.325 RESID 401 (N): 0.708 -0.039 -0.892 -0.398 0.522 0.342 RESID 402 (I): -1.697 -0.044 0.697 1.413 0.377 -0.434 RESID 403 (I): 0.798 0.463 -0.309 -0.191 1.586 -0.176 RESID 404 (R): 2.667 0.370 1.135 -0.323 0.975 -0.179 RESID 405 (K): 4.344 -0.338 0.440 2.493 -1.003 0.204 RESID 406 (E): 2.582 -0.099 -0.567 0.517 1.700 -0.054 RESID 407 (P): ----- -0.067 0.811 0.388 1.046 ----- RESID 408 (G): -3.835 ----- -0.527 0.710 ----- 0.006 RESID 409 (Q): -3.362 0.053 -0.651 -0.903 1.894 -1.242 RESID 410 (R): 1.306 0.017 -0.909 -0.981 1.746 -0.247 RESID 411 (L): -2.266 -0.580 -2.036 1.430 -0.979 0.494 RESID 412 (L): -2.737 0.229 0.740 -0.261 2.204 -0.380 RESID 413 (F): -1.591 -0.043 -0.782 -0.369 1.631 -0.356 RESID 414 (R): -2.399 0.200 2.207 -0.045 2.318 0.306 RESID 415 (F): -2.929 0.315 -0.041 -0.840 1.558 -0.573 RESID 416 (M): -1.655 0.456 -0.083 -2.811 -0.820 0.012 RESID 417 (K): 1.497 0.178 0.663 -0.274 1.636 -0.075 RESID 418 (T): 1.534 -0.580 0.060 1.071 -1.136 0.688 RESID 419 (P): ----- -0.123 -1.412 -0.436 -0.051 ----- RESID 420 (D): -0.954 -0.147 0.026 -0.495 -0.019 -0.454 RESID 421 (E): 0.886 -0.124 -0.078 -0.210 0.704 -0.195 RESID 422 (I): 0.064 -0.095 -0.138 -1.893 0.147 0.093 RESID 423 (M): 2.357 0.021 -0.091 -0.671 0.485 -0.318 RESID 424 (S): 1.140 0.094 -0.326 -0.496 -0.058 0.135 RESID 425 (G): 1.524 ----- -1.124 -0.434 ----- 0.364 RESID 426 (R): -1.667 0.397 -0.327 -2.546 0.325 -0.092 RESID 427 (T): 2.641 -0.308 -0.091 0.493 0.521 0.675 RESID 428 (D): -1.773 -0.009 -0.431 -1.158 -0.207 -0.017 RESID 429 (R): 1.423 0.240 -1.801 -1.997 0.029 0.599 RESID 430 (L): 0.063 -0.076 -1.054 -1.558 0.249 -0.185 RESID 431 (E): 2.798 0.028 -1.208 -0.827 0.771 0.333 RESID 432 (H): 1.557 0.196 -1.160 -1.996 -0.749 0.049 RESID 433 (L): 5.368 -0.046 -1.131 -0.577 0.176 0.457 RESID 434 (E): 1.100 0.063 -1.801 0.348 1.684 0.230 RESID 435 (S): 0.436 0.271 -1.049 -1.650 0.982 0.004 DATA CS_STAT_INFO N RMS: 2.146 ppm Count: 96 Average Difference: 0.076 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 105 Average Difference: -0.032 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 101 Average Difference: 0.083 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 101 Average Difference: -0.019 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 97 Average Difference: -0.357 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 96 Average Difference: -0.051 +/- 0.423 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 123.523 0.008 RESID 335 (R): HA 4.411 4.411 4.131 0.280 RESID 335 (R): C 176.473 176.473 176.589 -0.116 RESID 335 (R): CA 56.571 56.571 55.900 0.671 RESID 335 (R): CB 31.352 31.352 30.219 1.133 RESID 335 (R): H 9.347 9.347 8.725 0.622 RESID 336 (L): N 121.545 121.545 122.985 -1.440 RESID 336 (L): HA 4.293 4.293 4.184 0.109 RESID 336 (L): C 178.837 178.837 178.017 0.820 RESID 336 (L): CA 54.652 54.652 55.435 -0.784 RESID 336 (L): CB 43.365 43.365 41.707 1.658 RESID 336 (L): H 8.556 8.556 8.183 0.373 RESID 337 (L): HA 3.441 3.441 2.814 0.627 RESID 337 (L): C 177.908 177.908 178.290 -0.382 RESID 337 (L): CA 58.771 58.771 58.474 0.297 RESID 337 (L): CB 40.192 40.192 41.683 -1.491 RESID 338 (W): N 114.624 114.624 116.891 -2.267 RESID 338 (W): HA 3.785 3.785 4.322 -0.537 RESID 338 (W): C 175.318 175.318 177.741 -2.423 RESID 338 (W): CA 59.891 59.891 59.709 0.182 RESID 338 (W): CB 28.359 28.359 28.172 0.187 RESID 338 (W): H 7.515 7.515 7.248 0.267 RESID 339 (D): HA 3.813 3.813 4.300 -0.487 RESID 339 (D): C 177.355 177.355 177.780 -0.425 RESID 339 (D): CA 56.291 56.291 57.044 -0.753 RESID 339 (D): CB 41.591 41.591 40.171 1.420 RESID 340 (Y): N 120.906 120.906 120.575 0.331 RESID 340 (Y): HA 3.897 3.897 4.065 -0.168 RESID 340 (Y): C 177.011 177.011 177.497 -0.486 RESID 340 (Y): CA 61.913 61.913 61.021 0.892 RESID 340 (Y): CB 39.482 39.482 38.306 1.177 RESID 340 (Y): H 8.005 8.005 7.788 0.217 RESID 341 (V): N 115.016 115.016 118.613 -3.597 RESID 341 (V): HA 2.992 2.992 3.233 -0.241 RESID 341 (V): C 176.751 176.751 177.062 -0.311 RESID 341 (V): CA 66.910 66.910 65.369 1.541 RESID 341 (V): CB 30.968 30.968 30.133 0.835 RESID 341 (V): H 8.287 8.287 7.754 0.533 RESID 342 (Y): N 119.030 119.030 119.667 -0.637 RESID 342 (Y): HA 3.641 3.641 3.896 -0.255 RESID 342 (Y): C 178.659 178.659 177.733 0.926 RESID 342 (Y): CA 63.010 63.010 62.305 0.705 RESID 342 (Y): CB 38.212 38.212 37.537 0.675 RESID 342 (Y): H 7.673 7.673 7.834 -0.161 RESID 343 (Q): N 119.113 119.113 118.592 0.521 RESID 343 (Q): HA 3.828 3.828 4.159 -0.331 RESID 343 (Q): C 179.955 179.955 177.615 2.340 RESID 343 (Q): CA 58.871 58.871 58.153 0.718 RESID 343 (Q): CB 27.514 27.514 28.017 -0.503 RESID 343 (Q): H 8.161 8.161 7.525 0.636 RESID 344 (L): N 121.401 121.401 119.436 1.965 RESID 344 (L): HA 3.611 3.611 3.966 -0.355 RESID 344 (L): C 179.789 179.789 179.058 0.731 RESID 344 (L): CA 58.043 58.043 56.952 1.091 RESID 344 (L): CB 41.598 41.598 41.505 0.093 RESID 344 (L): H 7.825 7.825 7.548 0.277 RESID 345 (L): N 116.853 116.853 118.336 -1.483 RESID 345 (L): HA 3.504 3.504 3.850 -0.346 RESID 345 (L): C 178.149 178.149 178.191 -0.042 RESID 345 (L): CA 56.473 56.473 56.247 0.226 RESID 345 (L): CB 41.322 41.322 40.570 0.752 RESID 345 (L): H 7.503 7.503 8.230 -0.727 RESID 346 (S): N 112.491 112.491 109.947 2.544 RESID 346 (S): HA 4.522 4.522 4.632 -0.110 RESID 346 (S): C 172.441 172.441 173.894 -1.453 RESID 346 (S): CA 58.859 58.859 57.767 1.092 RESID 346 (S): CB 63.987 63.987 63.656 0.331 RESID 346 (S): H 7.277 7.277 7.264 0.013 RESID 347 (D): N 122.161 122.161 120.884 1.277 RESID 347 (D): HA 4.966 4.966 4.866 0.100 RESID 347 (D): C 175.692 175.692 176.189 -0.497 RESID 347 (D): CA 52.805 52.805 53.181 -0.376 RESID 347 (D): CB 43.392 43.392 43.114 0.279 RESID 347 (D): H 7.345 7.345 7.568 -0.223 RESID 348 (S): N 120.164 120.164 122.350 -2.186 RESID 348 (S): HA 4.356 4.356 4.315 0.041 RESID 348 (S): C 176.200 176.200 175.995 0.205 RESID 348 (S): CA 61.207 61.207 59.726 1.481 RESID 348 (S): CB 63.226 63.226 63.134 0.092 RESID 348 (S): H 8.686 8.686 8.929 -0.243 RESID 349 (R): N 122.701 122.701 120.717 1.984 RESID 349 (R): HA 4.105 4.105 3.995 0.110 RESID 349 (R): C 178.120 178.120 176.933 1.187 RESID 349 (R): CA 58.604 58.604 58.025 0.579 RESID 349 (R): CB 29.854 29.854 29.259 0.595 RESID 349 (R): H 8.597 8.597 7.711 0.886 RESID 350 (Y): N 116.257 116.257 115.603 0.654 RESID 350 (Y): HA 4.884 4.884 4.707 0.177 RESID 350 (Y): C 176.977 176.977 175.725 1.252 RESID 350 (Y): CA 58.758 58.758 56.648 2.110 RESID 350 (Y): CB 37.602 37.602 37.898 -0.296 RESID 350 (Y): H 8.285 8.285 7.637 0.648 RESID 351 (E): N 120.807 120.807 120.941 -0.134 RESID 351 (E): HA 4.454 4.454 4.205 0.249 RESID 351 (E): C 176.277 176.277 177.709 -1.432 RESID 351 (E): CA 59.135 59.135 59.632 -0.497 RESID 351 (E): CB 29.674 29.674 28.829 0.845 RESID 351 (E): H 7.527 7.527 7.514 0.013 RESID 352 (N): N 114.501 114.501 115.093 -0.592 RESID 352 (N): HA 4.471 4.471 4.504 -0.033 RESID 352 (N): C 174.426 174.426 176.266 -1.840 RESID 352 (N): CA 54.002 54.002 54.600 -0.598 RESID 352 (N): CB 36.943 36.943 38.483 -1.540 RESID 352 (N): H 8.647 8.647 8.104 0.543 RESID 353 (F): N 115.528 115.528 115.808 -0.280 RESID 353 (F): HA 4.751 4.751 4.777 -0.026 RESID 353 (F): C 176.374 176.374 175.707 0.667 RESID 353 (F): CA 59.617 59.617 57.887 1.730 RESID 353 (F): CB 41.431 41.431 41.025 0.406 RESID 353 (F): H 8.578 8.578 7.698 0.880 RESID 354 (I): N 120.520 120.520 118.318 2.202 RESID 354 (I): HA 5.063 5.063 4.964 0.099 RESID 354 (I): C 170.331 170.331 172.938 -2.607 RESID 354 (I): CA 59.835 59.835 60.564 -0.729 RESID 354 (I): CB 40.605 40.605 41.991 -1.386 RESID 354 (I): H 8.436 8.436 8.617 -0.181 RESID 355 (R): N 121.401 121.401 121.366 0.035 RESID 355 (R): HA 4.916 4.916 4.828 0.088 RESID 355 (R): C 175.099 175.099 174.111 0.988 RESID 355 (R): CA 54.461 54.461 54.779 -0.318 RESID 355 (R): CB 33.662 33.662 33.576 0.086 RESID 355 (R): H 8.668 8.668 8.723 -0.055 RESID 356 (W): N 122.022 122.022 123.605 -1.583 RESID 356 (W): HA 4.894 4.894 4.877 0.017 RESID 356 (W): C 176.606 176.606 176.918 -0.312 RESID 356 (W): CA 57.835 57.835 57.611 0.224 RESID 356 (W): CB 30.564 30.564 29.733 0.831 RESID 356 (W): H 9.149 9.149 8.987 0.162 RESID 357 (E): N 125.415 125.415 124.719 0.696 RESID 357 (E): HA 4.686 4.686 4.485 0.201 RESID 357 (E): C 176.709 176.709 176.095 0.614 RESID 357 (E): CA 56.939 56.939 57.858 -0.919 RESID 357 (E): CB 31.545 31.545 31.197 0.348 RESID 357 (E): H 9.524 9.524 8.855 0.669 RESID 358 (D): N 116.214 116.214 119.518 -3.304 RESID 358 (D): HA 4.759 4.759 4.845 -0.086 RESID 358 (D): C 176.124 176.124 175.587 0.537 RESID 358 (D): CA 53.481 53.481 53.851 -0.370 RESID 358 (D): CB 41.921 41.921 42.276 -0.355 RESID 358 (D): H 7.828 7.828 8.212 -0.384 RESID 359 (K): N 127.750 127.750 124.583 3.167 RESID 359 (K): HA 3.162 3.162 2.811 0.351 RESID 359 (K): C 178.683 178.683 177.895 0.788 RESID 359 (K): CA 60.173 60.173 58.995 1.178 RESID 359 (K): CB 32.728 32.728 32.070 0.658 RESID 359 (K): H 9.221 9.221 8.554 0.667 RESID 360 (E): N 119.608 119.608 116.893 2.715 RESID 360 (E): HA 3.923 3.923 4.052 -0.129 RESID 360 (E): C 178.598 178.598 178.248 0.350 RESID 360 (E): CA 59.512 59.512 58.473 1.039 RESID 360 (E): CB 29.188 29.188 28.913 0.275 RESID 360 (E): H 8.343 8.343 8.636 -0.293 RESID 361 (S): N 113.313 113.313 114.502 -1.189 RESID 361 (S): HA 4.485 4.485 4.456 0.029 RESID 361 (S): C 172.284 172.284 173.438 -1.154 RESID 361 (S): CA 58.745 58.745 58.398 0.347 RESID 361 (S): CB 63.728 63.728 63.241 0.487 RESID 361 (S): H 7.466 7.466 7.674 -0.208 RESID 362 (K): N 115.197 115.197 117.583 -2.386 RESID 362 (K): HA 3.894 3.894 3.760 0.134 RESID 362 (K): C 175.489 175.489 175.087 0.402 RESID 362 (K): CA 57.641 57.641 57.400 0.241 RESID 362 (K): CB 29.811 29.811 30.008 -0.197 RESID 362 (K): H 7.741 7.741 7.456 0.285 RESID 363 (I): N 118.359 118.359 119.313 -0.954 RESID 363 (I): HA 5.356 5.356 4.937 0.419 RESID 363 (I): C 177.019 177.019 175.531 1.488 RESID 363 (I): CA 60.455 60.455 60.962 -0.507 RESID 363 (I): CB 40.081 40.081 39.781 0.300 RESID 363 (I): H 8.268 8.268 8.383 -0.115 RESID 364 (F): N 128.287 128.287 125.620 2.667 RESID 364 (F): HA 5.576 5.576 5.731 -0.155 RESID 364 (F): C 170.447 170.447 172.989 -2.542 RESID 364 (F): CA 55.128 55.128 55.389 -0.261 RESID 364 (F): CB 44.010 44.010 42.974 1.036 RESID 364 (F): H 9.962 9.962 9.359 0.603 RESID 365 (R): N 120.900 120.900 122.483 -1.583 RESID 365 (R): HA 5.486 5.486 5.149 0.337 RESID 365 (R): C 176.462 176.462 175.658 0.804 RESID 365 (R): CA 53.609 53.609 53.764 -0.155 RESID 365 (R): CB 36.518 36.518 32.705 3.813 RESID 365 (R): H 9.427 9.427 9.318 0.109 RESID 366 (I): N 125.534 125.534 128.414 -2.880 RESID 366 (I): HA 4.209 4.209 4.144 0.066 RESID 366 (I): C 173.899 173.899 175.437 -1.538 RESID 366 (I): CA 63.033 63.033 62.909 0.124 RESID 366 (I): CB 37.889 37.889 37.622 0.267 RESID 366 (I): H 8.643 8.643 9.110 -0.467 RESID 367 (V): N 129.194 129.194 127.584 1.610 RESID 367 (V): HA 3.679 3.679 3.985 -0.306 RESID 367 (V): C 175.919 175.919 176.202 -0.283 RESID 367 (V): CA 64.068 64.068 63.877 0.191 RESID 367 (V): CB 32.884 32.884 32.160 0.724 RESID 367 (V): H 7.841 7.841 8.291 -0.450 RESID 368 (D): N 114.969 114.969 119.651 -4.682 RESID 368 (D): HA 5.222 5.222 5.000 0.222 RESID 368 (D): C 173.227 173.227 174.529 -1.302 RESID 368 (D): CA 50.238 50.238 51.324 -1.086 RESID 368 (D): CB 42.181 42.181 42.505 -0.324 RESID 368 (D): H 7.316 7.316 8.070 -0.754 RESID 369 (P): HA 3.809 3.809 4.116 -0.307 RESID 369 (P): C 177.958 177.958 178.498 -0.540 RESID 369 (P): CA 65.612 65.612 65.100 0.512 RESID 369 (P): CB 31.068 31.068 31.808 -0.740 RESID 370 (N): N 115.480 115.480 117.413 -1.933 RESID 370 (N): HA 4.604 4.604 4.526 0.078 RESID 370 (N): C 178.566 178.566 177.836 0.730 RESID 370 (N): CA 56.471 56.471 56.389 0.082 RESID 370 (N): CB 38.068 38.068 38.237 -0.169 RESID 370 (N): H 8.094 8.094 8.028 0.066 RESID 371 (G): N 111.371 111.371 108.251 3.120 RESID 371 (G): C 176.018 176.018 175.590 0.428 RESID 371 (G): CA 47.862 47.862 46.320 1.542 RESID 371 (G): H 8.632 8.632 9.194 -0.562 RESID 372 (L): N 122.901 122.901 122.413 0.488 RESID 372 (L): HA 4.035 4.035 4.205 -0.170 RESID 372 (L): C 177.704 177.704 178.573 -0.869 RESID 372 (L): CA 57.913 57.913 56.995 0.918 RESID 372 (L): CB 42.136 42.136 41.285 0.851 RESID 372 (L): H 8.876 8.876 7.861 1.015 RESID 373 (A): N 120.103 120.103 121.814 -1.711 RESID 373 (A): HA 4.462 4.462 4.188 0.274 RESID 373 (A): C 179.091 179.091 179.172 -0.081 RESID 373 (A): CA 55.441 55.441 55.264 0.177 RESID 373 (A): CB 18.098 18.098 18.532 -0.434 RESID 373 (A): H 8.062 8.062 8.563 -0.501 RESID 374 (R): N 118.071 118.071 118.973 -0.902 RESID 374 (R): HA 4.117 4.117 4.097 0.020 RESID 374 (R): C 179.414 179.414 178.327 1.087 RESID 374 (R): CA 59.297 59.297 58.987 0.310 RESID 374 (R): CB 30.069 30.069 29.873 0.195 RESID 374 (R): H 7.725 7.725 7.572 0.153 RESID 375 (L): N 121.601 121.601 121.609 -0.008 RESID 375 (L): HA 4.015 4.015 4.184 -0.169 RESID 375 (L): C 180.087 180.087 178.812 1.275 RESID 375 (L): CA 58.553 58.553 58.282 0.271 RESID 375 (L): CB 41.495 41.495 41.324 0.171 RESID 375 (L): H 7.877 7.877 7.529 0.348 RESID 376 (W): N 121.543 121.543 121.135 0.408 RESID 376 (W): HA 4.333 4.333 3.870 0.463 RESID 376 (W): C 177.572 177.572 178.336 -0.764 RESID 376 (W): CA 59.091 59.091 59.305 -0.214 RESID 376 (W): CB 30.305 30.305 29.639 0.666 RESID 376 (W): H 8.615 8.615 8.690 -0.075 RESID 377 (G): N 105.532 105.532 105.856 -0.324 RESID 377 (G): C 176.057 176.057 176.000 0.057 RESID 377 (G): CA 48.035 48.035 46.872 1.163 RESID 377 (G): H 8.877 8.877 8.814 0.063 RESID 378 (N): N 119.996 119.996 120.100 -0.104 RESID 378 (N): HA 4.403 4.403 4.413 -0.010 RESID 378 (N): C 178.112 178.112 177.011 1.101 RESID 378 (N): CA 56.229 56.229 56.355 -0.126 RESID 378 (N): CB 38.272 38.272 38.584 -0.312 RESID 378 (N): H 8.176 8.176 8.054 0.122 RESID 379 (H): N 121.459 121.459 119.171 2.288 RESID 379 (H): HA 4.129 4.129 4.300 -0.171 RESID 379 (H): C 175.858 175.858 176.681 -0.823 RESID 379 (H): CA 59.234 59.234 58.658 0.576 RESID 379 (H): CB 29.473 29.473 29.735 -0.262 RESID 379 (H): H 8.138 8.138 8.380 -0.242 RESID 380 (K): N 115.130 115.130 115.392 -0.262 RESID 380 (K): HA 3.797 3.797 4.042 -0.245 RESID 380 (K): C 175.468 175.468 175.613 -0.145 RESID 380 (K): CA 54.085 54.085 56.010 -1.925 RESID 380 (K): CB 30.887 30.887 32.574 -1.687 RESID 380 (K): H 7.552 7.552 7.687 -0.135 RESID 381 (N): N 116.632 116.632 113.992 2.640 RESID 381 (N): HA 4.264 4.264 4.288 -0.024 RESID 381 (N): C 174.332 174.332 173.775 0.557 RESID 381 (N): CA 54.189 54.189 54.312 -0.123 RESID 381 (N): CB 37.343 37.343 37.180 0.163 RESID 381 (N): H 7.715 7.715 7.648 0.067 RESID 382 (R): N 117.701 117.701 118.721 -1.020 RESID 382 (R): HA 4.583 4.583 4.659 -0.076 RESID 382 (R): C 176.172 176.172 175.920 0.252 RESID 382 (R): CA 54.167 54.167 53.920 0.247 RESID 382 (R): CB 31.882 31.882 31.165 0.717 RESID 382 (R): H 8.465 8.465 8.076 0.389 RESID 383 (T): N 114.338 114.338 119.001 -4.663 RESID 383 (T): HA 4.208 4.208 4.075 0.133 RESID 383 (T): C 174.496 174.496 175.145 -0.649 RESID 383 (T): CA 62.345 62.345 64.976 -2.631 RESID 383 (T): CB 69.699 69.699 69.023 0.676 RESID 383 (T): H 8.274 8.274 8.650 -0.376 RESID 384 (N): N 119.031 119.031 119.034 -0.003 RESID 384 (N): HA 4.607 4.607 4.745 -0.138 RESID 384 (N): C 174.829 174.829 173.762 1.067 RESID 384 (N): CA 53.155 53.155 52.652 0.503 RESID 384 (N): CB 37.871 37.871 38.533 -0.662 RESID 384 (N): H 8.457 8.457 8.189 0.268 RESID 385 (M): N 119.922 119.922 120.595 -0.673 RESID 385 (M): HA 4.558 4.558 4.592 -0.034 RESID 385 (M): C 174.921 174.921 174.313 0.608 RESID 385 (M): CA 55.271 55.271 54.096 1.175 RESID 385 (M): CB 30.991 30.991 32.735 -1.744 RESID 385 (M): H 8.073 8.073 7.347 0.726 RESID 386 (T): N 113.771 113.771 116.767 -2.996 RESID 386 (T): HA 4.693 4.693 4.663 0.030 RESID 386 (T): C 175.459 175.459 174.897 0.562 RESID 386 (T): CA 59.043 59.043 58.994 0.049 RESID 386 (T): CB 72.393 72.393 71.953 0.440 RESID 386 (T): H 7.076 7.076 7.885 -0.809 RESID 387 (Y): N 123.521 123.521 121.423 2.098 RESID 387 (Y): HA 4.127 4.127 4.255 -0.128 RESID 387 (Y): C 177.432 177.432 176.837 0.595 RESID 387 (Y): CA 62.527 62.527 61.212 1.315 RESID 387 (Y): CB 37.289 37.289 38.726 -1.437 RESID 387 (Y): H 9.726 9.726 9.088 0.638 RESID 388 (E): N 121.083 121.083 119.728 1.355 RESID 388 (E): HA 3.825 3.825 3.781 0.044 RESID 388 (E): C 179.225 179.225 178.699 0.526 RESID 388 (E): CA 60.476 60.476 59.711 0.765 RESID 388 (E): CB 29.087 29.087 29.138 -0.051 RESID 388 (E): H 8.843 8.843 8.036 0.807 RESID 389 (K): N 119.209 119.209 119.025 0.184 RESID 389 (K): HA 3.971 3.971 3.979 -0.008 RESID 389 (K): C 179.944 179.944 179.096 0.848 RESID 389 (K): CA 59.897 59.897 58.993 0.904 RESID 389 (K): CB 33.359 33.359 32.092 1.267 RESID 389 (K): H 7.605 7.605 7.470 0.135 RESID 390 (M): N 122.401 122.401 120.946 1.455 RESID 390 (M): HA 3.944 3.944 3.902 0.042 RESID 390 (M): C 177.716 177.716 177.200 0.516 RESID 390 (M): CA 59.547 59.547 59.203 0.344 RESID 390 (M): CB 33.315 33.315 32.468 0.847 RESID 390 (M): H 8.229 8.229 7.693 0.536 RESID 391 (S): N 114.652 114.652 114.691 -0.039 RESID 391 (S): HA 3.771 3.771 3.798 -0.027 RESID 391 (S): C 176.449 176.449 176.377 0.072 RESID 391 (S): CA 61.554 61.554 61.712 -0.158 RESID 391 (S): CB 62.278 62.278 62.898 -0.620 RESID 391 (S): H 8.829 8.829 8.279 0.550 RESID 392 (R): N 122.213 122.213 121.340 0.873 RESID 392 (R): HA 3.945 3.945 3.973 -0.028 RESID 392 (R): C 178.600 178.600 177.939 0.661 RESID 392 (R): CA 59.571 59.571 58.555 1.016 RESID 392 (R): CB 29.914 29.914 29.007 0.907 RESID 392 (R): H 7.413 7.413 8.156 -0.743 RESID 393 (A): N 122.327 122.327 122.090 0.237 RESID 393 (A): HA 4.157 4.157 3.798 0.359 RESID 393 (A): C 180.147 180.147 178.920 1.227 RESID 393 (A): CA 54.749 54.749 54.390 0.359 RESID 393 (A): CB 18.529 18.529 18.110 0.419 RESID 393 (A): H 7.256 7.256 7.239 0.017 RESID 394 (L): N 117.582 117.582 118.794 -1.212 RESID 394 (L): HA 3.769 3.769 3.453 0.316 RESID 394 (L): C 178.139 178.139 178.529 -0.390 RESID 394 (L): CA 58.012 58.012 57.401 0.611 RESID 394 (L): CB 41.396 41.396 41.171 0.225 RESID 394 (L): H 7.768 7.768 8.072 -0.304 RESID 395 (R): N 116.204 116.204 116.440 -0.236 RESID 395 (R): HA 3.445 3.445 3.404 0.041 RESID 395 (R): C 179.423 179.423 178.693 0.730 RESID 395 (R): CA 58.829 58.829 58.313 0.516 RESID 395 (R): CB 29.776 29.776 29.277 0.499 RESID 395 (R): H 7.595 7.595 8.194 -0.599 RESID 396 (H): N 118.573 118.573 119.437 -0.864 RESID 396 (H): HA 4.401 4.401 4.388 0.013 RESID 396 (H): C 177.218 177.218 177.441 -0.223 RESID 396 (H): CA 58.821 58.821 58.958 -0.137 RESID 396 (H): CB 29.753 29.753 29.499 0.254 RESID 396 (H): H 7.362 7.362 7.171 0.191 RESID 397 (Y): N 115.773 115.773 119.193 -3.420 RESID 397 (Y): HA 4.259 4.259 4.070 0.189 RESID 397 (Y): C 178.802 178.802 178.283 0.519 RESID 397 (Y): CA 60.329 60.329 59.690 0.639 RESID 397 (Y): CB 37.379 37.379 36.770 0.609 RESID 397 (Y): H 7.568 7.568 7.730 -0.162 RESID 398 (Y): N 121.825 121.825 118.159 3.666 RESID 398 (Y): HA 5.413 5.413 4.666 0.747 RESID 398 (Y): C 181.169 181.169 178.816 2.353 RESID 398 (Y): CA 57.775 57.775 59.717 -1.942 RESID 398 (Y): CB 36.972 36.972 37.158 -0.186 RESID 398 (Y): H 8.116 8.116 7.645 0.471 RESID 399 (K): N 120.934 120.934 117.760 3.174 RESID 399 (K): HA 4.127 4.127 4.146 -0.019 RESID 399 (K): C 177.928 177.928 177.744 0.184 RESID 399 (K): CA 58.912 58.912 59.008 -0.096 RESID 399 (K): CB 32.188 32.188 32.129 0.059 RESID 399 (K): H 7.771 7.771 8.286 -0.515 RESID 400 (L): N 116.022 116.022 117.118 -1.096 RESID 400 (L): HA 4.291 4.291 4.341 -0.050 RESID 400 (L): C 175.827 175.827 176.164 -0.337 RESID 400 (L): CA 54.675 54.675 54.300 0.375 RESID 400 (L): CB 43.081 43.081 40.800 2.281 RESID 400 (L): H 7.144 7.144 7.410 -0.266 RESID 401 (N): N 115.201 115.201 114.081 1.120 RESID 401 (N): HA 4.352 4.352 4.347 0.005 RESID 401 (N): C 173.517 173.517 174.926 -1.409 RESID 401 (N): CA 54.602 54.602 54.739 -0.137 RESID 401 (N): CB 37.381 37.381 37.398 -0.017 RESID 401 (N): H 8.047 8.047 7.675 0.372 RESID 402 (I): N 113.907 113.907 116.042 -2.135 RESID 402 (I): HA 4.059 4.059 4.019 0.040 RESID 402 (I): C 176.279 176.279 175.537 0.742 RESID 402 (I): CA 63.797 63.797 62.788 1.010 RESID 402 (I): CB 40.395 40.395 39.921 0.474 RESID 402 (I): H 7.986 7.986 8.350 -0.364 RESID 403 (I): N 116.766 116.766 115.335 1.431 RESID 403 (I): HA 5.042 5.042 4.640 0.402 RESID 403 (I): C 173.945 173.945 174.237 -0.292 RESID 403 (I): CA 59.247 59.247 59.276 -0.028 RESID 403 (I): CB 43.414 43.414 42.251 1.163 RESID 403 (I): H 7.042 7.042 7.123 -0.081 RESID 404 (R): N 123.256 123.256 121.164 2.092 RESID 404 (R): HA 4.751 4.751 4.534 0.217 RESID 404 (R): C 174.757 174.757 173.691 1.066 RESID 404 (R): CA 54.274 54.274 54.519 -0.245 RESID 404 (R): CB 34.492 34.492 33.647 0.845 RESID 404 (R): H 8.931 8.931 9.160 -0.229 RESID 405 (K): N 125.627 125.627 121.376 4.251 RESID 405 (K): HA 4.076 4.076 4.268 -0.192 RESID 405 (K): C 176.481 176.481 175.829 0.652 RESID 405 (K): CA 56.446 56.446 54.212 2.234 RESID 405 (K): CB 32.758 32.758 33.808 -1.050 RESID 405 (K): H 8.294 8.294 8.189 0.105 RESID 406 (E): N 128.187 128.187 125.081 3.106 RESID 406 (E): HA 4.447 4.447 4.524 -0.077 RESID 406 (E): C 174.401 174.401 174.971 -0.570 RESID 406 (E): CA 53.751 53.751 53.539 0.212 RESID 406 (E): CB 29.951 29.951 28.971 0.980 RESID 406 (E): H 8.016 8.016 7.912 0.104 RESID 407 (P): HA 4.288 4.288 4.275 0.013 RESID 407 (P): C 177.654 177.654 177.460 0.194 RESID 407 (P): CA 63.433 63.433 63.583 -0.150 RESID 407 (P): CB 32.152 32.152 30.867 1.285 RESID 408 (G): N 109.679 109.679 113.606 -3.927 RESID 408 (G): C 173.976 173.976 174.287 -0.311 RESID 408 (G): CA 45.539 45.539 44.758 0.781 RESID 408 (G): H 8.514 8.514 8.636 -0.122 RESID 409 (Q): N 116.897 116.897 120.350 -3.453 RESID 409 (Q): HA 4.489 4.489 4.250 0.239 RESID 409 (Q): C 175.371 175.371 175.742 -0.371 RESID 409 (Q): CA 54.472 54.472 55.596 -1.124 RESID 409 (Q): CB 31.301 31.301 29.510 1.791 RESID 409 (Q): H 7.572 7.572 7.560 0.012 RESID 410 (R): N 120.458 120.458 122.785 -2.327 RESID 410 (R): HA 4.275 4.275 4.128 0.147 RESID 410 (R): C 176.227 176.227 177.687 -1.460 RESID 410 (R): CA 56.891 56.891 58.553 -1.662 RESID 410 (R): CB 31.475 31.475 30.398 1.077 RESID 410 (R): H 8.254 8.254 8.577 -0.323 RESID 411 (L): N 119.424 119.424 118.389 1.035 RESID 411 (L): HA 4.048 4.048 4.489 -0.442 RESID 411 (L): C 173.277 173.277 175.113 -1.836 RESID 411 (L): CA 55.111 55.111 53.707 1.404 RESID 411 (L): CB 40.298 40.298 42.312 -2.014 RESID 411 (L): H 8.467 8.467 7.737 0.730 RESID 412 (L): N 119.126 119.126 121.573 -2.447 RESID 412 (L): HA 5.036 5.036 4.835 0.201 RESID 412 (L): C 175.323 175.323 174.687 0.636 RESID 412 (L): CA 53.175 53.175 53.630 -0.455 RESID 412 (L): CB 45.482 45.482 43.060 2.422 RESID 412 (L): H 6.769 6.769 7.220 -0.451 RESID 413 (F): N 122.107 122.107 124.242 -2.135 RESID 413 (F): HA 4.848 4.848 4.956 -0.108 RESID 413 (F): C 172.764 172.764 173.745 -0.981 RESID 413 (F): CA 55.848 55.848 56.119 -0.271 RESID 413 (F): CB 44.675 44.675 42.653 2.022 RESID 413 (F): H 8.648 8.648 8.959 -0.311 RESID 414 (R): N 119.466 119.466 122.724 -3.258 RESID 414 (R): HA 5.578 5.578 5.191 0.387 RESID 414 (R): C 177.476 177.476 175.334 2.142 RESID 414 (R): CA 54.198 54.198 54.176 0.022 RESID 414 (R): CB 36.128 36.128 33.546 2.582 RESID 414 (R): H 9.117 9.117 8.566 0.551 RESID 415 (F): N 124.357 124.357 127.431 -3.074 RESID 415 (F): HA 5.037 5.037 4.721 0.316 RESID 415 (F): C 176.084 176.084 176.073 0.011 RESID 415 (F): CA 59.719 59.719 60.545 -0.826 RESID 415 (F): CB 40.812 40.812 39.052 1.760 RESID 415 (F): H 8.984 8.984 9.396 -0.412 RESID 416 (M): N 121.301 121.301 123.031 -1.730 RESID 416 (M): HA 4.670 4.670 4.193 0.477 RESID 416 (M): C 176.543 176.543 176.687 -0.144 RESID 416 (M): CA 54.863 54.863 58.273 -3.410 RESID 416 (M): CB 31.711 31.711 32.967 -1.256 RESID 416 (M): H 8.671 8.671 8.590 0.081 RESID 417 (K): N 117.759 117.759 115.152 2.607 RESID 417 (K): HA 4.856 4.856 4.622 0.234 RESID 417 (K): C 175.445 175.445 175.186 0.259 RESID 417 (K): CA 54.550 54.550 54.570 -0.020 RESID 417 (K): CB 37.828 37.828 36.233 1.595 RESID 417 (K): H 7.656 7.656 7.634 0.022 RESID 418 (T): N 112.506 112.506 111.091 1.415 RESID 418 (T): HA 4.372 4.372 5.076 -0.704 RESID 418 (T): C 173.594 173.594 173.852 -0.258 RESID 418 (T): CA 59.640 59.640 58.495 1.145 RESID 418 (T): CB 68.065 68.065 69.643 -1.578 RESID 418 (T): H 8.685 8.685 8.337 0.348 RESID 419 (P): HA 3.748 3.748 4.009 -0.261 RESID 419 (P): C 177.219 177.219 178.715 -1.496 RESID 419 (P): CA 65.592 65.592 66.208 -0.616 RESID 419 (P): CB 31.739 31.739 31.794 -0.055 RESID 420 (D): N 114.631 114.631 115.971 -1.340 RESID 420 (D): HA 4.265 4.265 4.421 -0.156 RESID 420 (D): C 177.962 177.962 177.823 0.139 RESID 420 (D): CA 56.371 56.371 56.944 -0.573 RESID 420 (D): CB 40.662 40.662 40.688 -0.026 RESID 420 (D): H 7.962 7.962 8.608 -0.646 RESID 421 (E): N 119.501 119.501 118.346 1.155 RESID 421 (E): HA 4.043 4.043 4.128 -0.085 RESID 421 (E): C 178.599 178.599 179.044 -0.445 RESID 421 (E): CA 58.113 58.113 58.698 -0.585 RESID 421 (E): CB 30.721 30.721 30.167 0.554 RESID 421 (E): H 7.661 7.661 7.860 -0.199 RESID 422 (I): N 120.594 120.594 121.930 -1.336 RESID 422 (I): HA 3.641 3.641 3.655 -0.014 RESID 422 (I): C 177.752 177.752 177.385 0.367 RESID 422 (I): CA 62.931 62.931 65.248 -2.317 RESID 422 (I): CB 38.185 38.185 37.837 0.348 RESID 422 (I): H 7.861 7.861 8.459 -0.598 RESID 423 (M): N 119.187 119.187 116.213 2.974 RESID 423 (M): HA 4.391 4.391 4.416 -0.025 RESID 423 (M): C 176.982 176.982 176.635 0.347 RESID 423 (M): CA 56.491 56.491 55.544 0.947 RESID 423 (M): CB 32.584 32.584 31.218 1.366 RESID 423 (M): H 8.158 8.158 8.264 -0.106 RESID 424 (S): N 114.933 114.933 114.891 0.042 RESID 424 (S): HA 4.394 4.394 4.423 -0.029 RESID 424 (S): C 175.238 175.238 175.134 0.104 RESID 424 (S): CA 59.423 59.423 59.085 0.338 RESID 424 (S): CB 63.695 63.695 62.865 0.830 RESID 424 (S): H 7.854 7.854 7.622 0.232 RESID 425 (G): N 110.045 110.045 109.297 0.748 RESID 425 (G): C 174.194 174.194 176.258 -2.064 RESID 425 (G): CA 45.432 45.432 45.254 0.178 RESID 425 (G): H 8.061 8.061 8.080 -0.019 RESID 426 (R): N 119.987 119.987 122.293 -2.306 RESID 426 (R): HA 4.475 4.475 4.161 0.314 RESID 426 (R): C 177.308 177.308 177.235 0.073 RESID 426 (R): CA 56.195 56.195 58.246 -2.051 RESID 426 (R): CB 30.354 30.354 30.386 -0.032 RESID 426 (R): H 8.092 8.092 7.875 0.217 RESID 427 (T): N 114.398 114.398 111.196 3.202 RESID 427 (T): HA 4.298 4.298 4.635 -0.337 RESID 427 (T): C 174.913 174.913 174.277 0.636 RESID 427 (T): CA 62.673 62.673 60.687 1.986 RESID 427 (T): CB 69.473 69.473 69.495 -0.022 RESID 427 (T): H 8.319 8.319 7.608 0.711 RESID 428 (D): N 121.983 121.983 123.000 -1.017 RESID 428 (D): HA 4.508 4.508 4.539 -0.031 RESID 428 (D): C 176.956 176.956 177.489 -0.533 RESID 428 (D): CA 55.433 55.433 57.115 -1.682 RESID 428 (D): CB 40.746 40.746 41.122 -0.376 RESID 428 (D): H 8.488 8.488 7.710 0.778 RESID 429 (R): N 119.821 119.821 118.221 1.600 RESID 429 (R): HA 4.277 4.277 4.248 0.029 RESID 429 (R): C 177.078 177.078 178.447 -1.369 RESID 429 (R): CA 56.984 56.984 58.371 -1.387 RESID 429 (R): CB 30.224 30.224 30.307 -0.083 RESID 429 (R): H 8.088 8.088 8.383 -0.295 RESID 430 (L): N 120.887 120.887 121.232 -0.345 RESID 430 (L): HA 4.176 4.176 4.251 -0.075 RESID 430 (L): C 177.732 177.732 178.637 -0.905 RESID 430 (L): CA 56.324 56.324 58.050 -1.726 RESID 430 (L): CB 42.262 42.262 41.876 0.386 RESID 430 (L): H 7.945 7.945 8.189 -0.244 RESID 431 (E): N 119.799 119.799 117.735 2.064 RESID 431 (E): HA 4.082 4.082 3.980 0.102 RESID 431 (E): C 177.281 177.281 178.314 -1.033 RESID 431 (E): CA 58.011 58.011 59.284 -1.273 RESID 431 (E): CB 30.191 30.191 29.524 0.667 RESID 431 (E): H 8.268 8.268 8.017 0.251 RESID 432 (H): N 118.048 118.048 114.507 3.541 RESID 432 (H): HA 4.584 4.584 4.436 0.148 RESID 432 (H): C 175.678 175.678 177.571 -1.893 RESID 432 (H): CA 56.571 56.571 58.313 -1.742 RESID 432 (H): CB 29.352 29.352 29.968 -0.616 RESID 432 (H): H 8.166 8.166 8.390 -0.224 RESID 433 (L): N 122.228 122.228 117.881 4.347 RESID 433 (L): HA 4.176 4.176 4.133 0.043 RESID 433 (L): C 177.904 177.904 178.897 -0.993 RESID 433 (L): CA 56.237 56.237 57.105 -0.868 RESID 433 (L): CB 42.305 42.305 41.889 0.416 RESID 433 (L): H 8.072 8.072 7.414 0.658 RESID 434 (E): N 119.413 119.413 117.334 2.079 RESID 434 (E): HA 4.309 4.309 4.401 -0.092 RESID 434 (E): C 176.560 176.560 177.266 -0.706 RESID 434 (E): CA 57.098 57.098 56.999 0.099 RESID 434 (E): CB 30.301 30.301 28.864 1.437 RESID 434 (E): H 8.331 8.331 8.139 0.192 RESID 435 (S): N 115.859 115.859 113.256 2.603 RESID 435 (S): HA 4.443 4.443 4.427 0.016 RESID 435 (S): C 173.630 173.630 174.503 -0.873 RESID 435 (S): CA 58.591 58.591 58.907 -0.316 RESID 435 (S): CB 64.066 64.066 63.537 0.529 RESID 435 (S): H 7.976 7.976 7.406 0.570 N HA C CA CB H RESID 336 (L): -1.440 0.109 0.820 -0.784 1.658 0.373 RESID 337 (L): ----- 0.627 -0.382 0.297 -1.491 ----- RESID 338 (W): -2.267 -0.537 -2.423 0.182 0.187 0.267 RESID 339 (D): ----- -0.487 -0.425 -0.753 1.420 ----- RESID 340 (Y): 0.331 -0.168 -0.486 0.892 1.177 0.217 RESID 341 (V): -3.597 -0.241 -0.311 1.541 0.835 0.533 RESID 342 (Y): -0.637 -0.255 0.926 0.705 0.675 -0.161 RESID 343 (Q): 0.521 -0.331 2.340 0.718 -0.503 0.636 RESID 344 (L): 1.965 -0.355 0.731 1.091 0.093 0.277 RESID 345 (L): -1.483 -0.346 -0.042 0.226 0.752 -0.727 RESID 346 (S): 2.544 -0.110 -1.453 1.092 0.331 0.013 RESID 347 (D): 1.277 0.100 -0.497 -0.376 0.279 -0.223 RESID 348 (S): -2.186 0.041 0.205 1.481 0.092 -0.243 RESID 349 (R): 1.984 0.110 1.187 0.579 0.595 0.886 RESID 350 (Y): 0.654 0.177 1.252 2.110 -0.296 0.648 RESID 351 (E): -0.134 0.249 -1.432 -0.497 0.845 0.013 RESID 352 (N): -0.592 -0.033 -1.840 -0.598 -1.540 0.543 RESID 353 (F): -0.280 -0.026 0.667 1.730 0.406 0.880 RESID 354 (I): 2.202 0.099 -2.607 -0.729 -1.386 -0.181 RESID 355 (R): 0.035 0.088 0.988 -0.318 0.086 -0.055 RESID 356 (W): -1.583 0.017 -0.312 0.224 0.831 0.162 RESID 357 (E): 0.696 0.201 0.614 -0.919 0.348 0.669 RESID 358 (D): -3.304 -0.086 0.537 -0.370 -0.355 -0.384 RESID 359 (K): 3.167 0.351 0.788 1.178 0.658 0.667 RESID 360 (E): 2.715 -0.129 0.350 1.039 0.275 -0.293 RESID 361 (S): -1.189 0.029 -1.154 0.347 0.487 -0.208 RESID 362 (K): -2.386 0.134 0.402 0.241 -0.197 0.285 RESID 363 (I): -0.954 0.419 1.488 -0.507 0.300 -0.115 RESID 364 (F): 2.667 -0.155 -2.542 -0.261 1.036 0.603 RESID 365 (R): -1.583 0.337 0.804 -0.155 3.813 0.109 RESID 366 (I): -2.880 0.066 -1.538 0.124 0.267 -0.467 RESID 367 (V): 1.610 -0.306 -0.283 0.191 0.724 -0.450 RESID 368 (D): -4.682 0.222 -1.302 -1.086 -0.324 -0.754 RESID 369 (P): ----- -0.307 -0.540 0.512 -0.740 ----- RESID 370 (N): -1.933 0.078 0.730 0.082 -0.169 0.066 RESID 371 (G): 3.120 ----- 0.428 1.542 ----- -0.562 RESID 372 (L): 0.488 -0.170 -0.869 0.918 0.851 1.015 RESID 373 (A): -1.711 0.274 -0.081 0.177 -0.434 -0.501 RESID 374 (R): -0.902 0.020 1.087 0.310 0.195 0.153 RESID 375 (L): -0.008 -0.169 1.275 0.271 0.171 0.348 RESID 376 (W): 0.408 0.463 -0.764 -0.214 0.666 -0.075 RESID 377 (G): -0.324 ----- 0.057 1.163 ----- 0.063 RESID 378 (N): -0.104 -0.010 1.101 -0.126 -0.312 0.122 RESID 379 (H): 2.288 -0.171 -0.823 0.576 -0.262 -0.242 RESID 380 (K): -0.262 -0.245 -0.145 -1.925 -1.687 -0.135 RESID 381 (N): 2.640 -0.024 0.557 -0.123 0.163 0.067 RESID 382 (R): -1.020 -0.076 0.252 0.247 0.717 0.389 RESID 383 (T): -4.663 0.133 -0.649 -2.631 0.676 -0.376 RESID 384 (N): -0.003 -0.138 1.067 0.503 -0.662 0.268 RESID 385 (M): -0.673 -0.034 0.608 1.175 -1.744 0.726 RESID 386 (T): -2.996 0.030 0.562 0.049 0.440 -0.809 RESID 387 (Y): 2.098 -0.128 0.595 1.315 -1.437 0.638 RESID 388 (E): 1.355 0.044 0.526 0.765 -0.051 0.807 RESID 389 (K): 0.184 -0.008 0.848 0.904 1.267 0.135 RESID 390 (M): 1.455 0.042 0.516 0.344 0.847 0.536 RESID 391 (S): -0.039 -0.027 0.072 -0.158 -0.620 0.550 RESID 392 (R): 0.873 -0.028 0.661 1.016 0.907 -0.743 RESID 393 (A): 0.237 0.359 1.227 0.359 0.419 0.017 RESID 394 (L): -1.212 0.316 -0.390 0.611 0.225 -0.304 RESID 395 (R): -0.236 0.041 0.730 0.516 0.499 -0.599 RESID 396 (H): -0.864 0.013 -0.223 -0.137 0.254 0.191 RESID 397 (Y): -3.420 0.189 0.519 0.639 0.609 -0.162 RESID 398 (Y): 3.666 0.747 2.353 -1.942 -0.186 0.471 RESID 399 (K): 3.174 -0.019 0.184 -0.096 0.059 -0.515 RESID 400 (L): -1.096 -0.050 -0.337 0.375 2.281 -0.266 RESID 401 (N): 1.120 0.005 -1.409 -0.137 -0.017 0.372 RESID 402 (I): -2.135 0.040 0.742 1.010 0.474 -0.364 RESID 403 (I): 1.431 0.402 -0.292 -0.028 1.163 -0.081 RESID 404 (R): 2.092 0.217 1.066 -0.245 0.845 -0.229 RESID 405 (K): 4.251 -0.192 0.652 2.234 -1.050 0.105 RESID 406 (E): 3.106 -0.077 -0.570 0.212 0.980 0.104 RESID 407 (P): ----- 0.013 0.194 -0.150 1.285 ----- RESID 408 (G): -3.927 ----- -0.311 0.781 ----- -0.122 RESID 409 (Q): -3.453 0.239 -0.371 -1.124 1.791 0.012 RESID 410 (R): -2.327 0.147 -1.460 -1.662 1.077 -0.323 RESID 411 (L): 1.035 -0.442 -1.836 1.404 -2.014 0.730 RESID 412 (L): -2.447 0.201 0.636 -0.455 2.422 -0.451 RESID 413 (F): -2.135 -0.108 -0.981 -0.271 2.022 -0.311 RESID 414 (R): -3.258 0.387 2.142 0.022 2.582 0.551 RESID 415 (F): -3.074 0.316 0.011 -0.826 1.760 -0.412 RESID 416 (M): -1.730 0.477 -0.144 -3.410 -1.256 0.081 RESID 417 (K): 2.607 0.234 0.259 -0.020 1.595 0.022 RESID 418 (T): 1.415 -0.704 -0.258 1.145 -1.578 0.348 RESID 419 (P): ----- -0.261 -1.496 -0.616 -0.055 ----- RESID 420 (D): -1.340 -0.156 0.139 -0.573 -0.026 -0.646 RESID 421 (E): 1.155 -0.085 -0.445 -0.585 0.554 -0.199 RESID 422 (I): -1.336 -0.014 0.367 -2.317 0.348 -0.598 RESID 423 (M): 2.974 -0.025 0.347 0.947 1.366 -0.106 RESID 424 (S): 0.042 -0.029 0.104 0.338 0.830 0.232 RESID 425 (G): 0.748 ----- -2.064 0.178 ----- -0.019 RESID 426 (R): -2.306 0.314 0.073 -2.051 -0.032 0.217 RESID 427 (T): 3.202 -0.337 0.636 1.986 -0.022 0.711 RESID 428 (D): -1.017 -0.031 -0.533 -1.682 -0.376 0.778 RESID 429 (R): 1.600 0.029 -1.369 -1.387 -0.083 -0.295 RESID 430 (L): -0.345 -0.075 -0.905 -1.726 0.386 -0.244 RESID 431 (E): 2.064 0.102 -1.033 -1.273 0.667 0.251 RESID 432 (H): 3.541 0.148 -1.893 -1.742 -0.616 -0.224 RESID 433 (L): 4.347 0.043 -0.993 -0.868 0.416 0.658 RESID 434 (E): 2.079 -0.092 -0.706 0.099 1.437 0.192 RESID 435 (S): 2.603 0.016 -0.873 -0.316 0.529 0.570 DATA CS_STAT_INFO N RMS: 2.136 ppm Count: 96 Average Difference: -0.024 +/- 2.147 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 105 Average Difference: -0.050 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 101 Average Difference: 0.064 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 101 Average Difference: -0.032 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 97 Average Difference: -0.346 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 96 Average Difference: -0.070 +/- 0.438 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 124.301 -0.770 RESID 335 (R): HA 4.411 4.411 4.523 -0.112 RESID 335 (R): C 176.473 176.473 175.048 1.425 RESID 335 (R): CA 56.571 56.571 54.689 1.882 RESID 335 (R): CB 31.352 31.352 32.519 -1.167 RESID 335 (R): H 9.347 9.347 8.492 0.855 RESID 336 (L): N 121.545 121.545 122.425 -0.880 RESID 336 (L): HA 4.293 4.293 4.448 -0.155 RESID 336 (L): C 178.837 178.837 177.884 0.953 RESID 336 (L): CA 54.652 54.652 54.470 0.182 RESID 336 (L): CB 43.365 43.365 42.188 1.177 RESID 336 (L): H 8.556 8.556 8.472 0.084 RESID 337 (L): HA 3.441 3.441 2.856 0.585 RESID 337 (L): C 177.908 177.908 178.143 -0.235 RESID 337 (L): CA 58.771 58.771 58.466 0.305 RESID 337 (L): CB 40.192 40.192 41.657 -1.465 RESID 338 (W): N 114.624 114.624 117.484 -2.860 RESID 338 (W): HA 3.785 3.785 4.279 -0.494 RESID 338 (W): C 175.318 175.318 177.797 -2.479 RESID 338 (W): CA 59.891 59.891 59.869 0.022 RESID 338 (W): CB 28.359 28.359 27.950 0.409 RESID 338 (W): H 7.515 7.515 7.397 0.118 RESID 339 (D): HA 3.813 3.813 4.243 -0.430 RESID 339 (D): C 177.355 177.355 177.882 -0.527 RESID 339 (D): CA 56.291 56.291 56.974 -0.683 RESID 339 (D): CB 41.591 41.591 40.037 1.554 RESID 340 (Y): N 120.906 120.906 121.131 -0.225 RESID 340 (Y): HA 3.897 3.897 4.036 -0.139 RESID 340 (Y): C 177.011 177.011 177.573 -0.562 RESID 340 (Y): CA 61.913 61.913 60.997 0.916 RESID 340 (Y): CB 39.482 39.482 38.329 1.153 RESID 340 (Y): H 8.005 8.005 8.031 -0.026 RESID 341 (V): N 115.016 115.016 117.986 -2.970 RESID 341 (V): HA 2.992 2.992 3.114 -0.122 RESID 341 (V): C 176.751 176.751 177.017 -0.266 RESID 341 (V): CA 66.910 66.910 66.300 0.610 RESID 341 (V): CB 30.968 30.968 30.896 0.072 RESID 341 (V): H 8.287 8.287 7.971 0.316 RESID 342 (Y): N 119.030 119.030 119.603 -0.573 RESID 342 (Y): HA 3.641 3.641 3.853 -0.212 RESID 342 (Y): C 178.659 178.659 177.855 0.804 RESID 342 (Y): CA 63.010 63.010 62.377 0.633 RESID 342 (Y): CB 38.212 38.212 37.479 0.733 RESID 342 (Y): H 7.673 7.673 7.885 -0.212 RESID 343 (Q): N 119.113 119.113 119.247 -0.134 RESID 343 (Q): HA 3.828 3.828 4.152 -0.325 RESID 343 (Q): C 179.955 179.955 178.291 1.664 RESID 343 (Q): CA 58.871 58.871 58.231 0.640 RESID 343 (Q): CB 27.514 27.514 28.090 -0.576 RESID 343 (Q): H 8.161 8.161 7.625 0.536 RESID 344 (L): N 121.401 121.401 119.899 1.502 RESID 344 (L): HA 3.611 3.611 4.002 -0.391 RESID 344 (L): C 179.789 179.789 178.504 1.285 RESID 344 (L): CA 58.043 58.043 56.803 1.240 RESID 344 (L): CB 41.598 41.598 41.333 0.265 RESID 344 (L): H 7.825 7.825 7.424 0.401 RESID 345 (L): N 116.853 116.853 116.723 0.130 RESID 345 (L): HA 3.504 3.504 3.903 -0.399 RESID 345 (L): C 178.149 178.149 178.763 -0.614 RESID 345 (L): CA 56.473 56.473 56.370 0.103 RESID 345 (L): CB 41.322 41.322 40.870 0.452 RESID 345 (L): H 7.503 7.503 8.194 -0.691 RESID 346 (S): N 112.491 112.491 112.143 0.348 RESID 346 (S): HA 4.522 4.522 4.563 -0.041 RESID 346 (S): C 172.441 172.441 174.993 -2.552 RESID 346 (S): CA 58.859 58.859 59.539 -0.680 RESID 346 (S): CB 63.987 63.987 63.917 0.070 RESID 346 (S): H 7.277 7.277 7.595 -0.318 RESID 347 (D): N 122.161 122.161 122.705 -0.544 RESID 347 (D): HA 4.966 4.966 4.812 0.154 RESID 347 (D): C 175.692 175.692 176.242 -0.550 RESID 347 (D): CA 52.805 52.805 53.721 -0.916 RESID 347 (D): CB 43.392 43.392 42.874 0.518 RESID 347 (D): H 7.345 7.345 7.870 -0.525 RESID 348 (S): N 120.164 120.164 122.898 -2.734 RESID 348 (S): HA 4.356 4.356 4.283 0.073 RESID 348 (S): C 176.200 176.200 176.170 0.030 RESID 348 (S): CA 61.207 61.207 59.833 1.374 RESID 348 (S): CB 63.226 63.226 63.219 0.007 RESID 348 (S): H 8.686 8.686 8.938 -0.252 RESID 349 (R): N 122.701 122.701 121.714 0.987 RESID 349 (R): HA 4.105 4.105 3.996 0.109 RESID 349 (R): C 178.120 178.120 177.155 0.965 RESID 349 (R): CA 58.604 58.604 58.106 0.498 RESID 349 (R): CB 29.854 29.854 29.545 0.309 RESID 349 (R): H 8.597 8.597 8.115 0.482 RESID 350 (Y): N 116.257 116.257 116.590 -0.333 RESID 350 (Y): HA 4.884 4.884 4.629 0.255 RESID 350 (Y): C 176.977 176.977 175.997 0.980 RESID 350 (Y): CA 58.758 58.758 56.710 2.048 RESID 350 (Y): CB 37.602 37.602 38.658 -1.056 RESID 350 (Y): H 8.285 8.285 7.573 0.712 RESID 351 (E): N 120.807 120.807 120.341 0.466 RESID 351 (E): HA 4.454 4.454 4.457 -0.003 RESID 351 (E): C 176.277 176.277 176.834 -0.557 RESID 351 (E): CA 59.135 59.135 58.095 1.040 RESID 351 (E): CB 29.674 29.674 28.977 0.697 RESID 351 (E): H 7.527 7.527 7.611 -0.084 RESID 352 (N): N 114.501 114.501 115.635 -1.134 RESID 352 (N): HA 4.471 4.471 4.551 -0.080 RESID 352 (N): C 174.426 174.426 175.817 -1.391 RESID 352 (N): CA 54.002 54.002 54.584 -0.582 RESID 352 (N): CB 36.943 36.943 38.553 -1.610 RESID 352 (N): H 8.647 8.647 7.949 0.699 RESID 353 (F): N 115.528 115.528 115.832 -0.304 RESID 353 (F): HA 4.751 4.751 4.748 0.003 RESID 353 (F): C 176.374 176.374 175.705 0.669 RESID 353 (F): CA 59.617 59.617 58.098 1.519 RESID 353 (F): CB 41.431 41.431 41.009 0.422 RESID 353 (F): H 8.578 8.578 7.723 0.855 RESID 354 (I): N 120.520 120.520 118.374 2.146 RESID 354 (I): HA 5.063 5.063 4.987 0.076 RESID 354 (I): C 170.331 170.331 172.915 -2.584 RESID 354 (I): CA 59.835 59.835 60.634 -0.799 RESID 354 (I): CB 40.605 40.605 41.855 -1.250 RESID 354 (I): H 8.436 8.436 8.482 -0.046 RESID 355 (R): N 121.401 121.401 120.509 0.892 RESID 355 (R): HA 4.916 4.916 4.778 0.138 RESID 355 (R): C 175.099 175.099 173.978 1.121 RESID 355 (R): CA 54.461 54.461 55.018 -0.557 RESID 355 (R): CB 33.662 33.662 33.517 0.145 RESID 355 (R): H 8.668 8.668 8.743 -0.075 RESID 356 (W): N 122.022 122.022 122.966 -0.944 RESID 356 (W): HA 4.894 4.894 4.899 -0.005 RESID 356 (W): C 176.606 176.606 176.906 -0.300 RESID 356 (W): CA 57.835 57.835 57.652 0.183 RESID 356 (W): CB 30.564 30.564 29.721 0.842 RESID 356 (W): H 9.149 9.149 8.942 0.207 RESID 357 (E): N 125.415 125.415 123.681 1.734 RESID 357 (E): HA 4.686 4.686 4.519 0.167 RESID 357 (E): C 176.709 176.709 176.623 0.086 RESID 357 (E): CA 56.939 56.939 57.681 -0.742 RESID 357 (E): CB 31.545 31.545 31.015 0.530 RESID 357 (E): H 9.524 9.524 9.015 0.509 RESID 358 (D): N 116.214 116.214 121.420 -5.206 RESID 358 (D): HA 4.759 4.759 4.953 -0.194 RESID 358 (D): C 176.124 176.124 175.844 0.280 RESID 358 (D): CA 53.481 53.481 53.493 -0.012 RESID 358 (D): CB 41.921 41.921 42.052 -0.131 RESID 358 (D): H 7.828 7.828 8.368 -0.540 RESID 359 (K): N 127.750 127.750 123.963 3.787 RESID 359 (K): HA 3.162 3.162 2.903 0.259 RESID 359 (K): C 178.683 178.683 177.768 0.915 RESID 359 (K): CA 60.173 60.173 59.855 0.318 RESID 359 (K): CB 32.728 32.728 32.185 0.542 RESID 359 (K): H 9.221 9.221 8.606 0.615 RESID 360 (E): N 119.608 119.608 117.195 2.413 RESID 360 (E): HA 3.923 3.923 4.016 -0.093 RESID 360 (E): C 178.598 178.598 177.282 1.316 RESID 360 (E): CA 59.512 59.512 58.573 0.939 RESID 360 (E): CB 29.188 29.188 29.154 0.034 RESID 360 (E): H 8.343 8.343 8.627 -0.284 RESID 361 (S): N 113.313 113.313 113.126 0.187 RESID 361 (S): HA 4.485 4.485 4.483 0.002 RESID 361 (S): C 172.284 172.284 173.824 -1.540 RESID 361 (S): CA 58.745 58.745 58.144 0.601 RESID 361 (S): CB 63.728 63.728 63.468 0.260 RESID 361 (S): H 7.466 7.466 7.519 -0.053 RESID 362 (K): N 115.197 115.197 118.130 -2.933 RESID 362 (K): HA 3.894 3.894 3.754 0.140 RESID 362 (K): C 175.489 175.489 175.136 0.353 RESID 362 (K): CA 57.641 57.641 57.286 0.355 RESID 362 (K): CB 29.811 29.811 30.066 -0.255 RESID 362 (K): H 7.741 7.741 7.562 0.179 RESID 363 (I): N 118.359 118.359 119.414 -1.055 RESID 363 (I): HA 5.356 5.356 4.964 0.392 RESID 363 (I): C 177.019 177.019 175.696 1.323 RESID 363 (I): CA 60.455 60.455 61.103 -0.648 RESID 363 (I): CB 40.081 40.081 39.568 0.513 RESID 363 (I): H 8.268 8.268 8.297 -0.029 RESID 364 (F): N 128.287 128.287 125.424 2.863 RESID 364 (F): HA 5.576 5.576 5.673 -0.097 RESID 364 (F): C 170.447 170.447 172.933 -2.486 RESID 364 (F): CA 55.128 55.128 55.468 -0.341 RESID 364 (F): CB 44.010 44.010 42.992 1.018 RESID 364 (F): H 9.962 9.962 9.456 0.506 RESID 365 (R): N 120.900 120.900 122.311 -1.411 RESID 365 (R): HA 5.486 5.486 5.190 0.296 RESID 365 (R): C 176.462 176.462 175.618 0.844 RESID 365 (R): CA 53.609 53.609 53.751 -0.142 RESID 365 (R): CB 36.518 36.518 33.043 3.475 RESID 365 (R): H 9.427 9.427 9.313 0.114 RESID 366 (I): N 125.534 125.534 128.016 -2.482 RESID 366 (I): HA 4.209 4.209 4.151 0.058 RESID 366 (I): C 173.899 173.899 175.623 -1.724 RESID 366 (I): CA 63.033 63.033 62.898 0.135 RESID 366 (I): CB 37.889 37.889 37.708 0.181 RESID 366 (I): H 8.643 8.643 9.036 -0.393 RESID 367 (V): N 129.194 129.194 127.946 1.248 RESID 367 (V): HA 3.679 3.679 3.968 -0.289 RESID 367 (V): C 175.919 175.919 176.206 -0.287 RESID 367 (V): CA 64.068 64.068 63.662 0.406 RESID 367 (V): CB 32.884 32.884 32.456 0.428 RESID 367 (V): H 7.841 7.841 8.449 -0.608 RESID 368 (D): N 114.969 114.969 117.205 -2.236 RESID 368 (D): HA 5.222 5.222 5.098 0.124 RESID 368 (D): C 173.227 173.227 174.551 -1.324 RESID 368 (D): CA 50.238 50.238 51.254 -1.016 RESID 368 (D): CB 42.181 42.181 42.344 -0.163 RESID 368 (D): H 7.316 7.316 8.022 -0.706 RESID 369 (P): HA 3.809 3.809 4.118 -0.309 RESID 369 (P): C 177.958 177.958 178.348 -0.390 RESID 369 (P): CA 65.612 65.612 65.273 0.339 RESID 369 (P): CB 31.068 31.068 31.777 -0.709 RESID 370 (N): N 115.480 115.480 117.292 -1.812 RESID 370 (N): HA 4.604 4.604 4.474 0.130 RESID 370 (N): C 178.566 178.566 177.496 1.070 RESID 370 (N): CA 56.471 56.471 56.651 -0.180 RESID 370 (N): CB 38.068 38.068 38.201 -0.133 RESID 370 (N): H 8.094 8.094 8.216 -0.122 RESID 371 (G): N 111.371 111.371 107.253 4.118 RESID 371 (G): C 176.018 176.018 175.626 0.392 RESID 371 (G): CA 47.862 47.862 46.079 1.783 RESID 371 (G): H 8.632 8.632 7.616 1.016 RESID 372 (L): N 122.901 122.901 122.315 0.586 RESID 372 (L): HA 4.035 4.035 4.189 -0.154 RESID 372 (L): C 177.704 177.704 178.598 -0.894 RESID 372 (L): CA 57.913 57.913 56.915 0.998 RESID 372 (L): CB 42.136 42.136 41.275 0.861 RESID 372 (L): H 8.876 8.876 7.951 0.925 RESID 373 (A): N 120.103 120.103 122.073 -1.970 RESID 373 (A): HA 4.462 4.462 4.123 0.339 RESID 373 (A): C 179.091 179.091 179.217 -0.126 RESID 373 (A): CA 55.441 55.441 55.385 0.056 RESID 373 (A): CB 18.098 18.098 18.564 -0.466 RESID 373 (A): H 8.062 8.062 8.556 -0.494 RESID 374 (R): N 118.071 118.071 118.255 -0.184 RESID 374 (R): HA 4.117 4.117 4.080 0.037 RESID 374 (R): C 179.414 179.414 178.264 1.150 RESID 374 (R): CA 59.297 59.297 58.958 0.339 RESID 374 (R): CB 30.069 30.069 29.676 0.393 RESID 374 (R): H 7.725 7.725 7.638 0.087 RESID 375 (L): N 121.601 121.601 121.097 0.504 RESID 375 (L): HA 4.015 4.015 4.214 -0.199 RESID 375 (L): C 180.087 180.087 178.959 1.128 RESID 375 (L): CA 58.553 58.553 57.506 1.047 RESID 375 (L): CB 41.495 41.495 41.359 0.136 RESID 375 (L): H 7.877 7.877 7.264 0.613 RESID 376 (W): N 121.543 121.543 121.022 0.521 RESID 376 (W): HA 4.333 4.333 3.964 0.369 RESID 376 (W): C 177.572 177.572 178.497 -0.925 RESID 376 (W): CA 59.091 59.091 59.196 -0.104 RESID 376 (W): CB 30.305 30.305 29.781 0.524 RESID 376 (W): H 8.615 8.615 8.275 0.340 RESID 377 (G): N 105.532 105.532 105.742 -0.210 RESID 377 (G): C 176.057 176.057 176.033 0.024 RESID 377 (G): CA 48.035 48.035 46.736 1.299 RESID 377 (G): H 8.877 8.877 8.862 0.015 RESID 378 (N): N 119.996 119.996 120.101 -0.105 RESID 378 (N): HA 4.403 4.403 4.475 -0.072 RESID 378 (N): C 178.112 178.112 176.719 1.393 RESID 378 (N): CA 56.229 56.229 55.923 0.306 RESID 378 (N): CB 38.272 38.272 38.638 -0.366 RESID 378 (N): H 8.176 8.176 8.060 0.116 RESID 379 (H): N 121.459 121.459 118.175 3.284 RESID 379 (H): HA 4.129 4.129 4.328 -0.199 RESID 379 (H): C 175.858 175.858 175.753 0.105 RESID 379 (H): CA 59.234 59.234 58.575 0.659 RESID 379 (H): CB 29.473 29.473 30.080 -0.607 RESID 379 (H): H 8.138 8.138 8.126 0.012 RESID 380 (K): N 115.130 115.130 115.410 -0.280 RESID 380 (K): HA 3.797 3.797 4.031 -0.234 RESID 380 (K): C 175.468 175.468 175.280 0.188 RESID 380 (K): CA 54.085 54.085 55.585 -1.500 RESID 380 (K): CB 30.887 30.887 32.802 -1.915 RESID 380 (K): H 7.552 7.552 7.537 0.015 RESID 381 (N): N 116.632 116.632 116.203 0.429 RESID 381 (N): HA 4.264 4.264 4.297 -0.033 RESID 381 (N): C 174.332 174.332 173.987 0.345 RESID 381 (N): CA 54.189 54.189 53.927 0.262 RESID 381 (N): CB 37.343 37.343 36.993 0.350 RESID 381 (N): H 7.715 7.715 7.941 -0.226 RESID 382 (R): N 117.701 117.701 118.180 -0.479 RESID 382 (R): HA 4.583 4.583 4.681 -0.098 RESID 382 (R): C 176.172 176.172 175.855 0.317 RESID 382 (R): CA 54.167 54.167 54.046 0.121 RESID 382 (R): CB 31.882 31.882 31.876 0.006 RESID 382 (R): H 8.465 8.465 7.695 0.770 RESID 383 (T): N 114.338 114.338 118.629 -4.291 RESID 383 (T): HA 4.208 4.208 4.232 -0.024 RESID 383 (T): C 174.496 174.496 175.241 -0.745 RESID 383 (T): CA 62.345 62.345 64.100 -1.755 RESID 383 (T): CB 69.699 69.699 69.110 0.589 RESID 383 (T): H 8.274 8.274 8.534 -0.261 RESID 384 (N): N 119.031 119.031 118.236 0.795 RESID 384 (N): HA 4.607 4.607 4.685 -0.078 RESID 384 (N): C 174.829 174.829 174.483 0.346 RESID 384 (N): CA 53.155 53.155 53.301 -0.146 RESID 384 (N): CB 37.871 37.871 38.473 -0.602 RESID 384 (N): H 8.457 8.457 8.266 0.191 RESID 385 (M): N 119.922 119.922 118.451 1.471 RESID 385 (M): HA 4.558 4.558 4.324 0.234 RESID 385 (M): C 174.921 174.921 174.692 0.229 RESID 385 (M): CA 55.271 55.271 56.625 -1.354 RESID 385 (M): CB 30.991 30.991 33.019 -2.028 RESID 385 (M): H 8.073 8.073 7.574 0.499 RESID 386 (T): N 113.771 113.771 112.040 1.731 RESID 386 (T): HA 4.693 4.693 4.544 0.149 RESID 386 (T): C 175.459 175.459 174.141 1.318 RESID 386 (T): CA 59.043 59.043 60.421 -1.378 RESID 386 (T): CB 72.393 72.393 71.799 0.594 RESID 386 (T): H 7.076 7.076 7.761 -0.685 RESID 387 (Y): N 123.521 123.521 122.221 1.300 RESID 387 (Y): HA 4.127 4.127 4.215 -0.088 RESID 387 (Y): C 177.432 177.432 177.179 0.253 RESID 387 (Y): CA 62.527 62.527 61.215 1.312 RESID 387 (Y): CB 37.289 37.289 38.767 -1.478 RESID 387 (Y): H 9.726 9.726 8.856 0.870 RESID 388 (E): N 121.083 121.083 119.645 1.438 RESID 388 (E): HA 3.825 3.825 3.813 0.012 RESID 388 (E): C 179.225 179.225 178.954 0.271 RESID 388 (E): CA 60.476 60.476 60.360 0.116 RESID 388 (E): CB 29.087 29.087 28.868 0.219 RESID 388 (E): H 8.843 8.843 8.880 -0.037 RESID 389 (K): N 119.209 119.209 118.919 0.290 RESID 389 (K): HA 3.971 3.971 4.024 -0.053 RESID 389 (K): C 179.944 179.944 179.146 0.798 RESID 389 (K): CA 59.897 59.897 58.819 1.078 RESID 389 (K): CB 33.359 33.359 32.065 1.294 RESID 389 (K): H 7.605 7.605 7.588 0.017 RESID 390 (M): N 122.401 122.401 120.246 2.155 RESID 390 (M): HA 3.944 3.944 3.890 0.054 RESID 390 (M): C 177.716 177.716 177.307 0.409 RESID 390 (M): CA 59.547 59.547 59.046 0.501 RESID 390 (M): CB 33.315 33.315 32.188 1.127 RESID 390 (M): H 8.229 8.229 7.426 0.803 RESID 391 (S): N 114.652 114.652 114.936 -0.284 RESID 391 (S): HA 3.771 3.771 3.789 -0.018 RESID 391 (S): C 176.449 176.449 176.015 0.434 RESID 391 (S): CA 61.554 61.554 62.009 -0.455 RESID 391 (S): CB 62.278 62.278 62.817 -0.539 RESID 391 (S): H 8.829 8.829 8.274 0.555 RESID 392 (R): N 122.213 122.213 120.898 1.315 RESID 392 (R): HA 3.945 3.945 3.908 0.037 RESID 392 (R): C 178.600 178.600 178.044 0.556 RESID 392 (R): CA 59.571 59.571 58.451 1.120 RESID 392 (R): CB 29.914 29.914 28.852 1.062 RESID 392 (R): H 7.413 7.413 8.196 -0.783 RESID 393 (A): N 122.327 122.327 121.992 0.335 RESID 393 (A): HA 4.157 4.157 3.794 0.363 RESID 393 (A): C 180.147 180.147 178.891 1.256 RESID 393 (A): CA 54.749 54.749 54.379 0.370 RESID 393 (A): CB 18.529 18.529 18.165 0.364 RESID 393 (A): H 7.256 7.256 7.182 0.074 RESID 394 (L): N 117.582 117.582 118.249 -0.667 RESID 394 (L): HA 3.769 3.769 3.413 0.356 RESID 394 (L): C 178.139 178.139 178.682 -0.543 RESID 394 (L): CA 58.012 58.012 57.324 0.688 RESID 394 (L): CB 41.396 41.396 41.089 0.307 RESID 394 (L): H 7.768 7.768 7.845 -0.077 RESID 395 (R): N 116.204 116.204 115.864 0.340 RESID 395 (R): HA 3.445 3.445 3.341 0.104 RESID 395 (R): C 179.423 179.423 178.587 0.836 RESID 395 (R): CA 58.829 58.829 58.123 0.706 RESID 395 (R): CB 29.776 29.776 29.099 0.677 RESID 395 (R): H 7.595 7.595 8.282 -0.687 RESID 396 (H): N 118.573 118.573 118.978 -0.405 RESID 396 (H): HA 4.401 4.401 4.338 0.063 RESID 396 (H): C 177.218 177.218 177.814 -0.596 RESID 396 (H): CA 58.821 58.821 58.981 -0.160 RESID 396 (H): CB 29.753 29.753 29.828 -0.075 RESID 396 (H): H 7.362 7.362 7.336 0.026 RESID 397 (Y): N 115.773 115.773 119.225 -3.452 RESID 397 (Y): HA 4.259 4.259 4.096 0.163 RESID 397 (Y): C 178.802 178.802 178.235 0.567 RESID 397 (Y): CA 60.329 60.329 59.669 0.660 RESID 397 (Y): CB 37.379 37.379 36.724 0.655 RESID 397 (Y): H 7.568 7.568 7.727 -0.159 RESID 398 (Y): N 121.825 121.825 118.508 3.317 RESID 398 (Y): HA 5.413 5.413 4.906 0.507 RESID 398 (Y): C 181.169 181.169 179.041 2.128 RESID 398 (Y): CA 57.775 57.775 58.891 -1.116 RESID 398 (Y): CB 36.972 36.972 37.315 -0.343 RESID 398 (Y): H 8.116 8.116 7.489 0.627 RESID 399 (K): N 120.934 120.934 119.059 1.875 RESID 399 (K): HA 4.127 4.127 4.159 -0.032 RESID 399 (K): C 177.928 177.928 178.044 -0.116 RESID 399 (K): CA 58.912 58.912 59.050 -0.138 RESID 399 (K): CB 32.188 32.188 32.367 -0.179 RESID 399 (K): H 7.771 7.771 7.651 0.120 RESID 400 (L): N 116.022 116.022 117.540 -1.518 RESID 400 (L): HA 4.291 4.291 4.309 -0.018 RESID 400 (L): C 175.827 175.827 176.118 -0.291 RESID 400 (L): CA 54.675 54.675 54.436 0.239 RESID 400 (L): CB 43.081 43.081 40.965 2.116 RESID 400 (L): H 7.144 7.144 7.600 -0.456 RESID 401 (N): N 115.201 115.201 114.322 0.879 RESID 401 (N): HA 4.352 4.352 4.405 -0.053 RESID 401 (N): C 173.517 173.517 174.520 -1.003 RESID 401 (N): CA 54.602 54.602 54.838 -0.236 RESID 401 (N): CB 37.381 37.381 36.626 0.755 RESID 401 (N): H 8.047 8.047 7.663 0.384 RESID 402 (I): N 113.907 113.907 115.518 -1.611 RESID 402 (I): HA 4.059 4.059 4.027 0.031 RESID 402 (I): C 176.279 176.279 175.504 0.775 RESID 402 (I): CA 63.797 63.797 62.493 1.304 RESID 402 (I): CB 40.395 40.395 39.941 0.454 RESID 402 (I): H 7.986 7.986 8.441 -0.455 RESID 403 (I): N 116.766 116.766 115.698 1.068 RESID 403 (I): HA 5.042 5.042 4.686 0.356 RESID 403 (I): C 173.945 173.945 174.244 -0.299 RESID 403 (I): CA 59.247 59.247 59.294 -0.047 RESID 403 (I): CB 43.414 43.414 42.105 1.309 RESID 403 (I): H 7.042 7.042 7.170 -0.128 RESID 404 (R): N 123.256 123.256 121.523 1.733 RESID 404 (R): HA 4.751 4.751 4.587 0.164 RESID 404 (R): C 174.757 174.757 173.855 0.902 RESID 404 (R): CA 54.274 54.274 54.531 -0.257 RESID 404 (R): CB 34.492 34.492 33.441 1.051 RESID 404 (R): H 8.931 8.931 9.175 -0.244 RESID 405 (K): N 125.627 125.627 121.390 4.237 RESID 405 (K): HA 4.076 4.076 4.336 -0.260 RESID 405 (K): C 176.481 176.481 175.869 0.612 RESID 405 (K): CA 56.446 56.446 54.148 2.298 RESID 405 (K): CB 32.758 32.758 33.865 -1.107 RESID 405 (K): H 8.294 8.294 8.221 0.073 RESID 406 (E): N 128.187 128.187 124.660 3.527 RESID 406 (E): HA 4.447 4.447 4.535 -0.088 RESID 406 (E): C 174.401 174.401 175.002 -0.601 RESID 406 (E): CA 53.751 53.751 53.555 0.196 RESID 406 (E): CB 29.951 29.951 28.966 0.985 RESID 406 (E): H 8.016 8.016 7.947 0.069 RESID 407 (P): HA 4.288 4.288 4.278 0.010 RESID 407 (P): C 177.654 177.654 177.429 0.225 RESID 407 (P): CA 63.433 63.433 63.600 -0.167 RESID 407 (P): CB 32.152 32.152 30.876 1.276 RESID 408 (G): N 109.679 109.679 113.659 -3.980 RESID 408 (G): C 173.976 173.976 174.356 -0.380 RESID 408 (G): CA 45.539 45.539 44.790 0.749 RESID 408 (G): H 8.514 8.514 8.686 -0.172 RESID 409 (Q): N 116.897 116.897 119.803 -2.906 RESID 409 (Q): HA 4.489 4.489 4.334 0.155 RESID 409 (Q): C 175.371 175.371 175.523 -0.152 RESID 409 (Q): CA 54.472 54.472 55.635 -1.163 RESID 409 (Q): CB 31.301 31.301 29.604 1.697 RESID 409 (Q): H 7.572 7.572 7.554 0.018 RESID 410 (R): N 120.458 120.458 118.695 1.763 RESID 410 (R): HA 4.275 4.275 4.292 -0.017 RESID 410 (R): C 176.227 176.227 176.507 -0.280 RESID 410 (R): CA 56.891 56.891 57.272 -0.381 RESID 410 (R): CB 31.475 31.475 30.775 0.700 RESID 410 (R): H 8.254 8.254 8.370 -0.116 RESID 411 (L): N 119.424 119.424 120.345 -0.921 RESID 411 (L): HA 4.048 4.048 4.597 -0.549 RESID 411 (L): C 173.277 173.277 174.910 -1.633 RESID 411 (L): CA 55.111 55.111 53.599 1.512 RESID 411 (L): CB 40.298 40.298 42.945 -2.647 RESID 411 (L): H 8.467 8.467 8.118 0.349 RESID 412 (L): N 119.126 119.126 121.525 -2.399 RESID 412 (L): HA 5.036 5.036 4.854 0.182 RESID 412 (L): C 175.323 175.323 174.694 0.629 RESID 412 (L): CA 53.175 53.175 53.509 -0.334 RESID 412 (L): CB 45.482 45.482 43.192 2.290 RESID 412 (L): H 6.769 6.769 7.133 -0.364 RESID 413 (F): N 122.107 122.107 123.696 -1.589 RESID 413 (F): HA 4.848 4.848 5.019 -0.171 RESID 413 (F): C 172.764 172.764 173.630 -0.866 RESID 413 (F): CA 55.848 55.848 56.017 -0.169 RESID 413 (F): CB 44.675 44.675 42.911 1.764 RESID 413 (F): H 8.648 8.648 8.944 -0.296 RESID 414 (R): N 119.466 119.466 122.190 -2.724 RESID 414 (R): HA 5.578 5.578 5.317 0.261 RESID 414 (R): C 177.476 177.476 175.267 2.209 RESID 414 (R): CA 54.198 54.198 54.330 -0.132 RESID 414 (R): CB 36.128 36.128 33.571 2.557 RESID 414 (R): H 9.117 9.117 8.743 0.374 RESID 415 (F): N 124.357 124.357 128.592 -4.235 RESID 415 (F): HA 5.037 5.037 4.726 0.311 RESID 415 (F): C 176.084 176.084 176.404 -0.320 RESID 415 (F): CA 59.719 59.719 59.873 -0.154 RESID 415 (F): CB 40.812 40.812 39.105 1.707 RESID 415 (F): H 8.984 8.984 9.698 -0.714 RESID 416 (M): N 121.301 121.301 124.323 -3.022 RESID 416 (M): HA 4.670 4.670 4.286 0.384 RESID 416 (M): C 176.543 176.543 176.615 -0.072 RESID 416 (M): CA 54.863 54.863 57.183 -2.320 RESID 416 (M): CB 31.711 31.711 32.416 -0.705 RESID 416 (M): H 8.671 8.671 8.756 -0.085 RESID 417 (K): N 117.759 117.759 117.023 0.736 RESID 417 (K): HA 4.856 4.856 4.625 0.231 RESID 417 (K): C 175.445 175.445 175.264 0.181 RESID 417 (K): CA 54.550 54.550 54.472 0.078 RESID 417 (K): CB 37.828 37.828 35.978 1.850 RESID 417 (K): H 7.656 7.656 7.640 0.016 RESID 418 (T): N 112.506 112.506 110.624 1.882 RESID 418 (T): HA 4.372 4.372 4.865 -0.493 RESID 418 (T): C 173.594 173.594 173.645 -0.051 RESID 418 (T): CA 59.640 59.640 58.877 0.763 RESID 418 (T): CB 68.065 68.065 68.869 -0.804 RESID 418 (T): H 8.685 8.685 8.113 0.572 RESID 419 (P): HA 3.748 3.748 3.980 -0.232 RESID 419 (P): C 177.219 177.219 178.545 -1.326 RESID 419 (P): CA 65.592 65.592 66.483 -0.891 RESID 419 (P): CB 31.739 31.739 31.808 -0.069 RESID 420 (D): N 114.631 114.631 115.975 -1.344 RESID 420 (D): HA 4.265 4.265 4.418 -0.153 RESID 420 (D): C 177.962 177.962 177.530 0.432 RESID 420 (D): CA 56.371 56.371 56.828 -0.457 RESID 420 (D): CB 40.662 40.662 40.555 0.107 RESID 420 (D): H 7.962 7.962 8.513 -0.551 RESID 421 (E): N 119.501 119.501 117.930 1.571 RESID 421 (E): HA 4.043 4.043 4.158 -0.115 RESID 421 (E): C 178.599 178.599 178.999 -0.400 RESID 421 (E): CA 58.113 58.113 58.527 -0.414 RESID 421 (E): CB 30.721 30.721 30.097 0.624 RESID 421 (E): H 7.661 7.661 7.910 -0.249 RESID 422 (I): N 120.594 120.594 121.259 -0.665 RESID 422 (I): HA 3.641 3.641 3.633 0.008 RESID 422 (I): C 177.752 177.752 177.383 0.369 RESID 422 (I): CA 62.931 62.931 65.212 -2.281 RESID 422 (I): CB 38.185 38.185 37.927 0.258 RESID 422 (I): H 7.861 7.861 8.093 -0.232 RESID 423 (M): N 119.187 119.187 114.445 4.742 RESID 423 (M): HA 4.391 4.391 4.656 -0.265 RESID 423 (M): C 176.982 176.982 176.444 0.538 RESID 423 (M): CA 56.491 56.491 56.760 -0.269 RESID 423 (M): CB 32.584 32.584 32.671 -0.087 RESID 423 (M): H 8.158 8.158 8.119 0.039 RESID 424 (S): N 114.933 114.933 115.809 -0.876 RESID 424 (S): HA 4.394 4.394 4.514 -0.120 RESID 424 (S): C 175.238 175.238 174.699 0.539 RESID 424 (S): CA 59.423 59.423 57.950 1.473 RESID 424 (S): CB 63.695 63.695 63.222 0.473 RESID 424 (S): H 7.854 7.854 7.527 0.327 RESID 425 (G): N 110.045 110.045 109.316 0.729 RESID 425 (G): C 174.194 174.194 174.798 -0.604 RESID 425 (G): CA 45.432 45.432 45.153 0.279 RESID 425 (G): H 8.061 8.061 8.236 -0.175 RESID 426 (R): N 119.987 119.987 120.383 -0.396 RESID 426 (R): HA 4.475 4.475 4.426 0.049 RESID 426 (R): C 177.308 177.308 178.508 -1.200 RESID 426 (R): CA 56.195 56.195 57.839 -1.643 RESID 426 (R): CB 30.354 30.354 30.461 -0.107 RESID 426 (R): H 8.092 8.092 7.904 0.188 RESID 427 (T): N 114.398 114.398 113.156 1.242 RESID 427 (T): HA 4.298 4.298 4.365 -0.067 RESID 427 (T): C 174.913 174.913 175.565 -0.652 RESID 427 (T): CA 62.673 62.673 65.071 -2.398 RESID 427 (T): CB 69.473 69.473 68.404 1.069 RESID 427 (T): H 8.319 8.319 7.995 0.324 RESID 428 (D): N 121.983 121.983 122.514 -0.531 RESID 428 (D): HA 4.508 4.508 4.640 -0.132 RESID 428 (D): C 176.956 176.956 177.354 -0.398 RESID 428 (D): CA 55.433 55.433 57.765 -2.332 RESID 428 (D): CB 40.746 40.746 40.925 -0.179 RESID 428 (D): H 8.488 8.488 8.651 -0.163 RESID 429 (R): N 119.821 119.821 117.110 2.711 RESID 429 (R): HA 4.277 4.277 4.228 0.049 RESID 429 (R): C 177.078 177.078 179.021 -1.943 RESID 429 (R): CA 56.984 56.984 58.474 -1.490 RESID 429 (R): CB 30.224 30.224 30.484 -0.260 RESID 429 (R): H 8.088 8.088 7.529 0.559 RESID 430 (L): N 120.887 120.887 122.184 -1.297 RESID 430 (L): HA 4.176 4.176 4.243 -0.067 RESID 430 (L): C 177.732 177.732 178.641 -0.909 RESID 430 (L): CA 56.324 56.324 58.040 -1.716 RESID 430 (L): CB 42.262 42.262 42.066 0.195 RESID 430 (L): H 7.945 7.945 8.050 -0.105 RESID 431 (E): N 119.799 119.799 117.590 2.209 RESID 431 (E): HA 4.082 4.082 4.030 0.052 RESID 431 (E): C 177.281 177.281 178.269 -0.988 RESID 431 (E): CA 58.011 58.011 59.120 -1.109 RESID 431 (E): CB 30.191 30.191 29.434 0.757 RESID 431 (E): H 8.268 8.268 8.518 -0.250 RESID 432 (H): N 118.048 118.048 115.461 2.587 RESID 432 (H): HA 4.584 4.584 4.552 0.032 RESID 432 (H): C 175.678 175.678 176.660 -0.982 RESID 432 (H): CA 56.571 56.571 57.940 -1.369 RESID 432 (H): CB 29.352 29.352 31.000 -1.648 RESID 432 (H): H 8.166 8.166 7.908 0.258 RESID 433 (L): N 122.228 122.228 118.136 4.092 RESID 433 (L): HA 4.176 4.176 4.620 -0.444 RESID 433 (L): C 177.904 177.904 178.744 -0.840 RESID 433 (L): CA 56.237 56.237 57.319 -1.082 RESID 433 (L): CB 42.305 42.305 42.560 -0.255 RESID 433 (L): H 8.072 8.072 7.807 0.265 RESID 434 (E): N 119.413 119.413 120.180 -0.767 RESID 434 (E): HA 4.309 4.309 4.296 0.013 RESID 434 (E): C 176.560 176.560 178.719 -2.159 RESID 434 (E): CA 57.098 57.098 58.415 -1.317 RESID 434 (E): CB 30.301 30.301 28.476 1.825 RESID 434 (E): H 8.331 8.331 8.985 -0.653 RESID 435 (S): N 115.859 115.859 113.903 1.956 RESID 435 (S): HA 4.443 4.443 4.407 0.036 RESID 435 (S): C 173.630 173.630 174.152 -0.522 RESID 435 (S): CA 58.591 58.591 58.526 0.065 RESID 435 (S): CB 64.066 64.066 63.534 0.532 RESID 435 (S): H 7.976 7.976 8.320 -0.344 N HA C CA CB H RESID 336 (L): -0.880 -0.155 0.953 0.182 1.177 0.084 RESID 337 (L): ----- 0.585 -0.235 0.305 -1.465 ----- RESID 338 (W): -2.860 -0.494 -2.479 0.022 0.409 0.118 RESID 339 (D): ----- -0.430 -0.527 -0.683 1.554 ----- RESID 340 (Y): -0.225 -0.139 -0.562 0.916 1.153 -0.026 RESID 341 (V): -2.970 -0.122 -0.266 0.610 0.072 0.316 RESID 342 (Y): -0.573 -0.212 0.804 0.633 0.733 -0.212 RESID 343 (Q): -0.134 -0.325 1.664 0.640 -0.576 0.536 RESID 344 (L): 1.502 -0.391 1.285 1.240 0.265 0.401 RESID 345 (L): 0.130 -0.399 -0.614 0.103 0.452 -0.691 RESID 346 (S): 0.348 -0.041 -2.552 -0.680 0.070 -0.318 RESID 347 (D): -0.544 0.154 -0.550 -0.916 0.518 -0.525 RESID 348 (S): -2.734 0.073 0.030 1.374 0.007 -0.252 RESID 349 (R): 0.987 0.109 0.965 0.498 0.309 0.482 RESID 350 (Y): -0.333 0.255 0.980 2.048 -1.056 0.712 RESID 351 (E): 0.466 -0.003 -0.557 1.040 0.697 -0.084 RESID 352 (N): -1.134 -0.080 -1.391 -0.582 -1.610 0.699 RESID 353 (F): -0.304 0.003 0.669 1.519 0.422 0.855 RESID 354 (I): 2.146 0.076 -2.584 -0.799 -1.250 -0.046 RESID 355 (R): 0.892 0.138 1.121 -0.557 0.145 -0.075 RESID 356 (W): -0.944 -0.005 -0.300 0.183 0.842 0.207 RESID 357 (E): 1.734 0.167 0.086 -0.742 0.530 0.509 RESID 358 (D): -5.206 -0.194 0.280 -0.012 -0.131 -0.540 RESID 359 (K): 3.787 0.259 0.915 0.318 0.542 0.615 RESID 360 (E): 2.413 -0.093 1.316 0.939 0.034 -0.284 RESID 361 (S): 0.187 0.002 -1.540 0.601 0.260 -0.053 RESID 362 (K): -2.933 0.140 0.353 0.355 -0.255 0.179 RESID 363 (I): -1.055 0.392 1.323 -0.648 0.513 -0.029 RESID 364 (F): 2.863 -0.097 -2.486 -0.341 1.018 0.506 RESID 365 (R): -1.411 0.296 0.844 -0.142 3.475 0.114 RESID 366 (I): -2.482 0.058 -1.724 0.135 0.181 -0.393 RESID 367 (V): 1.248 -0.289 -0.287 0.406 0.428 -0.608 RESID 368 (D): -2.236 0.124 -1.324 -1.016 -0.163 -0.706 RESID 369 (P): ----- -0.309 -0.390 0.339 -0.709 ----- RESID 370 (N): -1.812 0.130 1.070 -0.180 -0.133 -0.122 RESID 371 (G): 4.118 ----- 0.392 1.783 ----- 1.016 RESID 372 (L): 0.586 -0.154 -0.894 0.998 0.861 0.925 RESID 373 (A): -1.970 0.339 -0.126 0.056 -0.466 -0.494 RESID 374 (R): -0.184 0.037 1.150 0.339 0.393 0.087 RESID 375 (L): 0.504 -0.199 1.128 1.047 0.136 0.613 RESID 376 (W): 0.521 0.369 -0.925 -0.104 0.524 0.340 RESID 377 (G): -0.210 ----- 0.024 1.299 ----- 0.015 RESID 378 (N): -0.105 -0.072 1.393 0.306 -0.366 0.116 RESID 379 (H): 3.284 -0.199 0.105 0.659 -0.607 0.012 RESID 380 (K): -0.280 -0.234 0.188 -1.500 -1.915 0.015 RESID 381 (N): 0.429 -0.033 0.345 0.262 0.350 -0.226 RESID 382 (R): -0.479 -0.098 0.317 0.121 0.006 0.770 RESID 383 (T): -4.291 -0.024 -0.745 -1.755 0.589 -0.261 RESID 384 (N): 0.795 -0.078 0.346 -0.146 -0.602 0.191 RESID 385 (M): 1.471 0.234 0.229 -1.354 -2.028 0.499 RESID 386 (T): 1.731 0.149 1.318 -1.378 0.594 -0.685 RESID 387 (Y): 1.300 -0.088 0.253 1.312 -1.478 0.870 RESID 388 (E): 1.438 0.012 0.271 0.116 0.219 -0.037 RESID 389 (K): 0.290 -0.053 0.798 1.078 1.294 0.017 RESID 390 (M): 2.155 0.054 0.409 0.501 1.127 0.803 RESID 391 (S): -0.284 -0.018 0.434 -0.455 -0.539 0.555 RESID 392 (R): 1.315 0.037 0.556 1.120 1.062 -0.783 RESID 393 (A): 0.335 0.363 1.256 0.370 0.364 0.074 RESID 394 (L): -0.667 0.356 -0.543 0.688 0.307 -0.077 RESID 395 (R): 0.340 0.104 0.836 0.706 0.677 -0.687 RESID 396 (H): -0.405 0.063 -0.596 -0.160 -0.075 0.026 RESID 397 (Y): -3.452 0.163 0.567 0.660 0.655 -0.159 RESID 398 (Y): 3.317 0.507 2.128 -1.116 -0.343 0.627 RESID 399 (K): 1.875 -0.032 -0.116 -0.138 -0.179 0.120 RESID 400 (L): -1.518 -0.018 -0.291 0.239 2.116 -0.456 RESID 401 (N): 0.879 -0.053 -1.003 -0.236 0.755 0.384 RESID 402 (I): -1.611 0.031 0.775 1.304 0.454 -0.455 RESID 403 (I): 1.068 0.356 -0.299 -0.047 1.309 -0.128 RESID 404 (R): 1.733 0.164 0.902 -0.257 1.051 -0.244 RESID 405 (K): 4.237 -0.260 0.612 2.298 -1.107 0.073 RESID 406 (E): 3.527 -0.088 -0.601 0.196 0.985 0.069 RESID 407 (P): ----- 0.010 0.225 -0.167 1.276 ----- RESID 408 (G): -3.980 ----- -0.380 0.749 ----- -0.172 RESID 409 (Q): -2.906 0.155 -0.152 -1.163 1.697 0.018 RESID 410 (R): 1.763 -0.017 -0.280 -0.381 0.700 -0.116 RESID 411 (L): -0.921 -0.549 -1.633 1.512 -2.647 0.349 RESID 412 (L): -2.399 0.182 0.629 -0.334 2.290 -0.364 RESID 413 (F): -1.589 -0.171 -0.866 -0.169 1.764 -0.296 RESID 414 (R): -2.724 0.261 2.209 -0.132 2.557 0.374 RESID 415 (F): -4.235 0.311 -0.320 -0.154 1.707 -0.714 RESID 416 (M): -3.022 0.384 -0.072 -2.320 -0.705 -0.085 RESID 417 (K): 0.736 0.231 0.181 0.078 1.850 0.016 RESID 418 (T): 1.882 -0.493 -0.051 0.763 -0.804 0.572 RESID 419 (P): ----- -0.232 -1.326 -0.891 -0.069 ----- RESID 420 (D): -1.344 -0.153 0.432 -0.457 0.107 -0.551 RESID 421 (E): 1.571 -0.115 -0.400 -0.414 0.624 -0.249 RESID 422 (I): -0.665 0.008 0.369 -2.281 0.258 -0.232 RESID 423 (M): 4.742 -0.265 0.538 -0.269 -0.087 0.039 RESID 424 (S): -0.876 -0.120 0.539 1.473 0.473 0.327 RESID 425 (G): 0.729 ----- -0.604 0.279 ----- -0.175 RESID 426 (R): -0.396 0.049 -1.200 -1.643 -0.107 0.188 RESID 427 (T): 1.242 -0.067 -0.652 -2.398 1.069 0.324 RESID 428 (D): -0.531 -0.132 -0.398 -2.332 -0.179 -0.163 RESID 429 (R): 2.711 0.049 -1.943 -1.490 -0.260 0.559 RESID 430 (L): -1.297 -0.067 -0.909 -1.716 0.195 -0.105 RESID 431 (E): 2.209 0.052 -0.988 -1.109 0.757 -0.250 RESID 432 (H): 2.587 0.032 -0.982 -1.369 -1.648 0.258 RESID 433 (L): 4.092 -0.444 -0.840 -1.082 -0.255 0.265 RESID 434 (E): -0.767 0.013 -2.159 -1.317 1.825 -0.653 RESID 435 (S): 1.956 0.036 -0.522 0.065 0.532 -0.344 DATA CS_STAT_INFO N RMS: 2.058 ppm Count: 96 Average Difference: -0.078 +/- 2.067 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 105 Average Difference: -0.026 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 101 Average Difference: 0.052 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 101 Average Difference: 0.009 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 97 Average Difference: -0.272 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 96 Average Difference: -0.048 +/- 0.430 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 122.541 0.990 RESID 335 (R): HA 4.411 4.411 4.389 0.022 RESID 335 (R): C 176.473 176.473 176.798 -0.325 RESID 335 (R): CA 56.571 56.571 55.708 0.863 RESID 335 (R): CB 31.352 31.352 30.974 0.378 RESID 335 (R): H 9.347 9.347 8.255 1.092 RESID 336 (L): N 121.545 121.545 120.139 1.406 RESID 336 (L): HA 4.293 4.293 4.936 -0.643 RESID 336 (L): C 178.837 178.837 177.131 1.706 RESID 336 (L): CA 54.652 54.652 53.902 0.750 RESID 336 (L): CB 43.365 43.365 43.123 0.242 RESID 336 (L): H 8.556 8.556 8.049 0.507 RESID 337 (L): HA 3.441 3.441 2.916 0.525 RESID 337 (L): C 177.908 177.908 178.275 -0.367 RESID 337 (L): CA 58.771 58.771 58.467 0.304 RESID 337 (L): CB 40.192 40.192 41.720 -1.528 RESID 338 (W): N 114.624 114.624 117.115 -2.491 RESID 338 (W): HA 3.785 3.785 4.325 -0.540 RESID 338 (W): C 175.318 175.318 177.586 -2.268 RESID 338 (W): CA 59.891 59.891 59.522 0.369 RESID 338 (W): CB 28.359 28.359 28.162 0.197 RESID 338 (W): H 7.515 7.515 7.320 0.195 RESID 339 (D): HA 3.813 3.813 4.224 -0.411 RESID 339 (D): C 177.355 177.355 177.745 -0.390 RESID 339 (D): CA 56.291 56.291 56.036 0.255 RESID 339 (D): CB 41.591 41.591 39.981 1.610 RESID 340 (Y): N 120.906 120.906 120.980 -0.074 RESID 340 (Y): HA 3.897 3.897 3.920 -0.023 RESID 340 (Y): C 177.011 177.011 177.382 -0.371 RESID 340 (Y): CA 61.913 61.913 60.766 1.147 RESID 340 (Y): CB 39.482 39.482 38.263 1.219 RESID 340 (Y): H 8.005 8.005 8.457 -0.452 RESID 341 (V): N 115.016 115.016 117.885 -2.869 RESID 341 (V): HA 2.992 2.992 3.251 -0.259 RESID 341 (V): C 176.751 176.751 176.994 -0.243 RESID 341 (V): CA 66.910 66.910 65.214 1.696 RESID 341 (V): CB 30.968 30.968 30.154 0.815 RESID 341 (V): H 8.287 8.287 7.735 0.552 RESID 342 (Y): N 119.030 119.030 119.544 -0.514 RESID 342 (Y): HA 3.641 3.641 3.870 -0.229 RESID 342 (Y): C 178.659 178.659 177.671 0.988 RESID 342 (Y): CA 63.010 63.010 62.385 0.625 RESID 342 (Y): CB 38.212 38.212 37.539 0.673 RESID 342 (Y): H 7.673 7.673 7.609 0.064 RESID 343 (Q): N 119.113 119.113 118.879 0.234 RESID 343 (Q): HA 3.828 3.828 4.087 -0.259 RESID 343 (Q): C 179.955 179.955 177.947 2.008 RESID 343 (Q): CA 58.871 58.871 58.376 0.495 RESID 343 (Q): CB 27.514 27.514 27.881 -0.367 RESID 343 (Q): H 8.161 8.161 7.578 0.583 RESID 344 (L): N 121.401 121.401 119.974 1.427 RESID 344 (L): HA 3.611 3.611 3.980 -0.369 RESID 344 (L): C 179.789 179.789 179.559 0.230 RESID 344 (L): CA 58.043 58.043 56.980 1.063 RESID 344 (L): CB 41.598 41.598 41.464 0.134 RESID 344 (L): H 7.825 7.825 7.395 0.430 RESID 345 (L): N 116.853 116.853 118.888 -2.035 RESID 345 (L): HA 3.504 3.504 3.784 -0.280 RESID 345 (L): C 178.149 178.149 178.655 -0.506 RESID 345 (L): CA 56.473 56.473 56.573 -0.100 RESID 345 (L): CB 41.322 41.322 40.142 1.180 RESID 345 (L): H 7.503 7.503 8.355 -0.852 RESID 346 (S): N 112.491 112.491 111.188 1.303 RESID 346 (S): HA 4.522 4.522 4.589 -0.067 RESID 346 (S): C 172.441 172.441 174.184 -1.743 RESID 346 (S): CA 58.859 58.859 58.852 0.007 RESID 346 (S): CB 63.987 63.987 63.988 -0.001 RESID 346 (S): H 7.277 7.277 7.544 -0.267 RESID 347 (D): N 122.161 122.161 121.381 0.780 RESID 347 (D): HA 4.966 4.966 4.839 0.127 RESID 347 (D): C 175.692 175.692 177.054 -1.362 RESID 347 (D): CA 52.805 52.805 53.278 -0.473 RESID 347 (D): CB 43.392 43.392 43.304 0.088 RESID 347 (D): H 7.345 7.345 7.441 -0.096 RESID 348 (S): N 120.164 120.164 121.535 -1.371 RESID 348 (S): HA 4.356 4.356 4.245 0.111 RESID 348 (S): C 176.200 176.200 176.081 0.119 RESID 348 (S): CA 61.207 61.207 60.992 0.215 RESID 348 (S): CB 63.226 63.226 63.088 0.138 RESID 348 (S): H 8.686 8.686 8.753 -0.067 RESID 349 (R): N 122.701 122.701 121.394 1.307 RESID 349 (R): HA 4.105 4.105 3.894 0.211 RESID 349 (R): C 178.120 178.120 176.101 2.019 RESID 349 (R): CA 58.604 58.604 58.055 0.549 RESID 349 (R): CB 29.854 29.854 29.118 0.736 RESID 349 (R): H 8.597 8.597 7.665 0.932 RESID 350 (Y): N 116.257 116.257 115.371 0.886 RESID 350 (Y): HA 4.884 4.884 4.627 0.257 RESID 350 (Y): C 176.977 176.977 175.735 1.242 RESID 350 (Y): CA 58.758 58.758 56.843 1.915 RESID 350 (Y): CB 37.602 37.602 38.383 -0.781 RESID 350 (Y): H 8.285 8.285 7.304 0.981 RESID 351 (E): N 120.807 120.807 120.925 -0.118 RESID 351 (E): HA 4.454 4.454 4.363 0.091 RESID 351 (E): C 176.277 176.277 177.521 -1.244 RESID 351 (E): CA 59.135 59.135 58.810 0.325 RESID 351 (E): CB 29.674 29.674 29.297 0.377 RESID 351 (E): H 7.527 7.527 7.876 -0.349 RESID 352 (N): N 114.501 114.501 115.406 -0.905 RESID 352 (N): HA 4.471 4.471 4.607 -0.136 RESID 352 (N): C 174.426 174.426 175.968 -1.542 RESID 352 (N): CA 54.002 54.002 54.001 0.001 RESID 352 (N): CB 36.943 36.943 38.319 -1.376 RESID 352 (N): H 8.647 8.647 7.783 0.864 RESID 353 (F): N 115.528 115.528 117.064 -1.536 RESID 353 (F): HA 4.751 4.751 4.751 0.000 RESID 353 (F): C 176.374 176.374 175.324 1.050 RESID 353 (F): CA 59.617 59.617 57.742 1.875 RESID 353 (F): CB 41.431 41.431 41.648 -0.217 RESID 353 (F): H 8.578 8.578 7.877 0.701 RESID 354 (I): N 120.520 120.520 119.067 1.453 RESID 354 (I): HA 5.063 5.063 5.093 -0.030 RESID 354 (I): C 170.331 170.331 172.878 -2.547 RESID 354 (I): CA 59.835 59.835 60.756 -0.921 RESID 354 (I): CB 40.605 40.605 41.917 -1.312 RESID 354 (I): H 8.436 8.436 8.595 -0.159 RESID 355 (R): N 121.401 121.401 121.199 0.202 RESID 355 (R): HA 4.916 4.916 4.800 0.116 RESID 355 (R): C 175.099 175.099 174.118 0.981 RESID 355 (R): CA 54.461 54.461 54.973 -0.512 RESID 355 (R): CB 33.662 33.662 33.567 0.095 RESID 355 (R): H 8.668 8.668 9.033 -0.365 RESID 356 (W): N 122.022 122.022 124.857 -2.835 RESID 356 (W): HA 4.894 4.894 4.868 0.026 RESID 356 (W): C 176.606 176.606 177.016 -0.410 RESID 356 (W): CA 57.835 57.835 57.596 0.239 RESID 356 (W): CB 30.564 30.564 29.314 1.250 RESID 356 (W): H 9.149 9.149 9.024 0.125 RESID 357 (E): N 125.415 125.415 125.742 -0.327 RESID 357 (E): HA 4.686 4.686 4.349 0.337 RESID 357 (E): C 176.709 176.709 176.298 0.411 RESID 357 (E): CA 56.939 56.939 58.283 -1.345 RESID 357 (E): CB 31.545 31.545 30.656 0.889 RESID 357 (E): H 9.524 9.524 8.642 0.882 RESID 358 (D): N 116.214 116.214 118.736 -2.522 RESID 358 (D): HA 4.759 4.759 4.841 -0.082 RESID 358 (D): C 176.124 176.124 175.312 0.812 RESID 358 (D): CA 53.481 53.481 53.762 -0.281 RESID 358 (D): CB 41.921 41.921 42.584 -0.663 RESID 358 (D): H 7.828 7.828 8.253 -0.425 RESID 359 (K): N 127.750 127.750 125.282 2.468 RESID 359 (K): HA 3.162 3.162 2.891 0.271 RESID 359 (K): C 178.683 178.683 177.305 1.378 RESID 359 (K): CA 60.173 60.173 58.858 1.315 RESID 359 (K): CB 32.728 32.728 32.158 0.570 RESID 359 (K): H 9.221 9.221 8.496 0.725 RESID 360 (E): N 119.608 119.608 115.714 3.894 RESID 360 (E): HA 3.923 3.923 4.096 -0.173 RESID 360 (E): C 178.598 178.598 178.299 0.299 RESID 360 (E): CA 59.512 59.512 57.639 1.873 RESID 360 (E): CB 29.188 29.188 28.855 0.334 RESID 360 (E): H 8.343 8.343 8.538 -0.195 RESID 361 (S): N 113.313 113.313 115.346 -2.033 RESID 361 (S): HA 4.485 4.485 4.423 0.062 RESID 361 (S): C 172.284 172.284 173.644 -1.360 RESID 361 (S): CA 58.745 58.745 58.487 0.258 RESID 361 (S): CB 63.728 63.728 63.380 0.347 RESID 361 (S): H 7.466 7.466 7.577 -0.111 RESID 362 (K): N 115.197 115.197 117.218 -2.021 RESID 362 (K): HA 3.894 3.894 3.855 0.039 RESID 362 (K): C 175.489 175.489 175.294 0.195 RESID 362 (K): CA 57.641 57.641 57.340 0.301 RESID 362 (K): CB 29.811 29.811 30.017 -0.206 RESID 362 (K): H 7.741 7.741 7.521 0.220 RESID 363 (I): N 118.359 118.359 119.372 -1.013 RESID 363 (I): HA 5.356 5.356 5.166 0.190 RESID 363 (I): C 177.019 177.019 175.563 1.456 RESID 363 (I): CA 60.455 60.455 61.075 -0.620 RESID 363 (I): CB 40.081 40.081 39.830 0.251 RESID 363 (I): H 8.268 8.268 8.472 -0.204 RESID 364 (F): N 128.287 128.287 125.452 2.835 RESID 364 (F): HA 5.576 5.576 5.767 -0.191 RESID 364 (F): C 170.447 170.447 173.035 -2.588 RESID 364 (F): CA 55.128 55.128 55.437 -0.309 RESID 364 (F): CB 44.010 44.010 42.834 1.176 RESID 364 (F): H 9.962 9.962 9.415 0.547 RESID 365 (R): N 120.900 120.900 122.134 -1.234 RESID 365 (R): HA 5.486 5.486 5.111 0.375 RESID 365 (R): C 176.462 176.462 175.427 1.035 RESID 365 (R): CA 53.609 53.609 53.845 -0.236 RESID 365 (R): CB 36.518 36.518 32.981 3.537 RESID 365 (R): H 9.427 9.427 9.372 0.055 RESID 366 (I): N 125.534 125.534 127.867 -2.333 RESID 366 (I): HA 4.209 4.209 4.210 -0.001 RESID 366 (I): C 173.899 173.899 175.414 -1.515 RESID 366 (I): CA 63.033 63.033 62.274 0.759 RESID 366 (I): CB 37.889 37.889 37.600 0.289 RESID 366 (I): H 8.643 8.643 9.087 -0.444 RESID 367 (V): N 129.194 129.194 127.815 1.379 RESID 367 (V): HA 3.679 3.679 3.935 -0.256 RESID 367 (V): C 175.919 175.919 176.394 -0.475 RESID 367 (V): CA 64.068 64.068 64.684 -0.616 RESID 367 (V): CB 32.884 32.884 32.144 0.740 RESID 367 (V): H 7.841 7.841 8.387 -0.546 RESID 368 (D): N 114.969 114.969 117.710 -2.741 RESID 368 (D): HA 5.222 5.222 5.058 0.164 RESID 368 (D): C 173.227 173.227 174.559 -1.332 RESID 368 (D): CA 50.238 50.238 51.263 -1.025 RESID 368 (D): CB 42.181 42.181 42.907 -0.727 RESID 368 (D): H 7.316 7.316 8.231 -0.915 RESID 369 (P): HA 3.809 3.809 4.156 -0.347 RESID 369 (P): C 177.958 177.958 178.201 -0.243 RESID 369 (P): CA 65.612 65.612 64.956 0.656 RESID 369 (P): CB 31.068 31.068 31.664 -0.596 RESID 370 (N): N 115.480 115.480 116.820 -1.340 RESID 370 (N): HA 4.604 4.604 4.525 0.079 RESID 370 (N): C 178.566 178.566 177.682 0.884 RESID 370 (N): CA 56.471 56.471 56.519 -0.048 RESID 370 (N): CB 38.068 38.068 38.229 -0.161 RESID 370 (N): H 8.094 8.094 8.417 -0.323 RESID 371 (G): N 111.371 111.371 107.411 3.960 RESID 371 (G): C 176.018 176.018 175.536 0.482 RESID 371 (G): CA 47.862 47.862 45.809 2.053 RESID 371 (G): H 8.632 8.632 8.963 -0.331 RESID 372 (L): N 122.901 122.901 122.773 0.128 RESID 372 (L): HA 4.035 4.035 4.247 -0.212 RESID 372 (L): C 177.704 177.704 178.485 -0.781 RESID 372 (L): CA 57.913 57.913 57.164 0.749 RESID 372 (L): CB 42.136 42.136 41.300 0.836 RESID 372 (L): H 8.876 8.876 7.823 1.053 RESID 373 (A): N 120.103 120.103 121.355 -1.252 RESID 373 (A): HA 4.462 4.462 4.249 0.213 RESID 373 (A): C 179.091 179.091 178.973 0.118 RESID 373 (A): CA 55.441 55.441 55.269 0.172 RESID 373 (A): CB 18.098 18.098 18.504 -0.406 RESID 373 (A): H 8.062 8.062 8.644 -0.582 RESID 374 (R): N 118.071 118.071 119.408 -1.337 RESID 374 (R): HA 4.117 4.117 4.055 0.062 RESID 374 (R): C 179.414 179.414 178.350 1.064 RESID 374 (R): CA 59.297 59.297 59.239 0.058 RESID 374 (R): CB 30.069 30.069 29.753 0.316 RESID 374 (R): H 7.725 7.725 7.612 0.113 RESID 375 (L): N 121.601 121.601 121.100 0.501 RESID 375 (L): HA 4.015 4.015 4.257 -0.242 RESID 375 (L): C 180.087 180.087 178.986 1.101 RESID 375 (L): CA 58.553 58.553 58.120 0.433 RESID 375 (L): CB 41.495 41.495 41.367 0.128 RESID 375 (L): H 7.877 7.877 7.901 -0.024 RESID 376 (W): N 121.543 121.543 121.252 0.291 RESID 376 (W): HA 4.333 4.333 3.938 0.395 RESID 376 (W): C 177.572 177.572 178.518 -0.946 RESID 376 (W): CA 59.091 59.091 59.297 -0.206 RESID 376 (W): CB 30.305 30.305 29.730 0.575 RESID 376 (W): H 8.615 8.615 8.550 0.065 RESID 377 (G): N 105.532 105.532 105.861 -0.329 RESID 377 (G): C 176.057 176.057 176.099 -0.042 RESID 377 (G): CA 48.035 48.035 47.038 0.997 RESID 377 (G): H 8.877 8.877 8.944 -0.067 RESID 378 (N): N 119.996 119.996 119.997 -0.001 RESID 378 (N): HA 4.403 4.403 4.476 -0.073 RESID 378 (N): C 178.112 178.112 177.184 0.928 RESID 378 (N): CA 56.229 56.229 55.766 0.463 RESID 378 (N): CB 38.272 38.272 38.364 -0.092 RESID 378 (N): H 8.176 8.176 8.071 0.105 RESID 379 (H): N 121.459 121.459 118.593 2.866 RESID 379 (H): HA 4.129 4.129 4.283 -0.154 RESID 379 (H): C 175.858 175.858 176.009 -0.151 RESID 379 (H): CA 59.234 59.234 58.701 0.533 RESID 379 (H): CB 29.473 29.473 29.836 -0.363 RESID 379 (H): H 8.138 8.138 8.127 0.011 RESID 380 (K): N 115.130 115.130 116.279 -1.149 RESID 380 (K): HA 3.797 3.797 4.067 -0.270 RESID 380 (K): C 175.468 175.468 175.617 -0.149 RESID 380 (K): CA 54.085 54.085 55.451 -1.366 RESID 380 (K): CB 30.887 30.887 32.846 -1.959 RESID 380 (K): H 7.552 7.552 7.485 0.067 RESID 381 (N): N 116.632 116.632 116.898 -0.266 RESID 381 (N): HA 4.264 4.264 4.303 -0.039 RESID 381 (N): C 174.332 174.332 174.125 0.207 RESID 381 (N): CA 54.189 54.189 54.138 0.051 RESID 381 (N): CB 37.343 37.343 37.457 -0.114 RESID 381 (N): H 7.715 7.715 7.904 -0.189 RESID 382 (R): N 117.701 117.701 118.439 -0.738 RESID 382 (R): HA 4.583 4.583 4.564 0.019 RESID 382 (R): C 176.172 176.172 175.966 0.206 RESID 382 (R): CA 54.167 54.167 54.054 0.113 RESID 382 (R): CB 31.882 31.882 31.154 0.728 RESID 382 (R): H 8.465 8.465 8.117 0.348 RESID 383 (T): N 114.338 114.338 118.327 -3.989 RESID 383 (T): HA 4.208 4.208 4.230 -0.022 RESID 383 (T): C 174.496 174.496 175.668 -1.172 RESID 383 (T): CA 62.345 62.345 64.409 -2.064 RESID 383 (T): CB 69.699 69.699 69.076 0.623 RESID 383 (T): H 8.274 8.274 8.585 -0.311 RESID 384 (N): N 119.031 119.031 119.854 -0.823 RESID 384 (N): HA 4.607 4.607 4.819 -0.212 RESID 384 (N): C 174.829 174.829 173.535 1.294 RESID 384 (N): CA 53.155 53.155 52.997 0.158 RESID 384 (N): CB 37.871 37.871 38.013 -0.142 RESID 384 (N): H 8.457 8.457 8.300 0.157 RESID 385 (M): N 119.922 119.922 119.592 0.330 RESID 385 (M): HA 4.558 4.558 4.686 -0.128 RESID 385 (M): C 174.921 174.921 175.201 -0.280 RESID 385 (M): CA 55.271 55.271 54.311 0.960 RESID 385 (M): CB 30.991 30.991 33.798 -2.807 RESID 385 (M): H 8.073 8.073 7.268 0.805 RESID 386 (T): N 113.771 113.771 117.146 -3.375 RESID 386 (T): HA 4.693 4.693 4.624 0.069 RESID 386 (T): C 175.459 175.459 174.330 1.129 RESID 386 (T): CA 59.043 59.043 59.575 -0.532 RESID 386 (T): CB 72.393 72.393 71.844 0.549 RESID 386 (T): H 7.076 7.076 8.297 -1.221 RESID 387 (Y): N 123.521 123.521 122.465 1.056 RESID 387 (Y): HA 4.127 4.127 4.195 -0.068 RESID 387 (Y): C 177.432 177.432 177.124 0.308 RESID 387 (Y): CA 62.527 62.527 61.678 0.849 RESID 387 (Y): CB 37.289 37.289 38.869 -1.580 RESID 387 (Y): H 9.726 9.726 8.956 0.770 RESID 388 (E): N 121.083 121.083 119.357 1.726 RESID 388 (E): HA 3.825 3.825 3.748 0.077 RESID 388 (E): C 179.225 179.225 178.734 0.491 RESID 388 (E): CA 60.476 60.476 59.877 0.599 RESID 388 (E): CB 29.087 29.087 29.135 -0.048 RESID 388 (E): H 8.843 8.843 8.208 0.635 RESID 389 (K): N 119.209 119.209 118.521 0.688 RESID 389 (K): HA 3.971 3.971 3.989 -0.018 RESID 389 (K): C 179.944 179.944 179.096 0.848 RESID 389 (K): CA 59.897 59.897 58.951 0.946 RESID 389 (K): CB 33.359 33.359 32.103 1.256 RESID 389 (K): H 7.605 7.605 7.420 0.185 RESID 390 (M): N 122.401 122.401 120.633 1.768 RESID 390 (M): HA 3.944 3.944 3.930 0.014 RESID 390 (M): C 177.716 177.716 177.403 0.313 RESID 390 (M): CA 59.547 59.547 59.055 0.492 RESID 390 (M): CB 33.315 33.315 32.327 0.988 RESID 390 (M): H 8.229 8.229 7.686 0.543 RESID 391 (S): N 114.652 114.652 114.831 -0.179 RESID 391 (S): HA 3.771 3.771 3.715 0.056 RESID 391 (S): C 176.449 176.449 176.172 0.277 RESID 391 (S): CA 61.554 61.554 61.665 -0.111 RESID 391 (S): CB 62.278 62.278 62.796 -0.518 RESID 391 (S): H 8.829 8.829 8.255 0.574 RESID 392 (R): N 122.213 122.213 120.127 2.086 RESID 392 (R): HA 3.945 3.945 3.800 0.145 RESID 392 (R): C 178.600 178.600 178.335 0.265 RESID 392 (R): CA 59.571 59.571 58.573 0.998 RESID 392 (R): CB 29.914 29.914 29.170 0.744 RESID 392 (R): H 7.413 7.413 7.956 -0.543 RESID 393 (A): N 122.327 122.327 121.986 0.341 RESID 393 (A): HA 4.157 4.157 3.748 0.409 RESID 393 (A): C 180.147 180.147 179.112 1.035 RESID 393 (A): CA 54.749 54.749 54.537 0.212 RESID 393 (A): CB 18.529 18.529 17.905 0.624 RESID 393 (A): H 7.256 7.256 7.218 0.038 RESID 394 (L): N 117.582 117.582 117.944 -0.362 RESID 394 (L): HA 3.769 3.769 3.477 0.292 RESID 394 (L): C 178.139 178.139 178.766 -0.627 RESID 394 (L): CA 58.012 58.012 57.287 0.725 RESID 394 (L): CB 41.396 41.396 41.192 0.204 RESID 394 (L): H 7.768 7.768 7.501 0.267 RESID 395 (R): N 116.204 116.204 116.648 -0.444 RESID 395 (R): HA 3.445 3.445 3.238 0.207 RESID 395 (R): C 179.423 179.423 179.311 0.112 RESID 395 (R): CA 58.829 58.829 58.486 0.343 RESID 395 (R): CB 29.776 29.776 29.467 0.309 RESID 395 (R): H 7.595 7.595 8.245 -0.650 RESID 396 (H): N 118.573 118.573 120.973 -2.400 RESID 396 (H): HA 4.401 4.401 4.374 0.027 RESID 396 (H): C 177.218 177.218 177.371 -0.153 RESID 396 (H): CA 58.821 58.821 58.892 -0.071 RESID 396 (H): CB 29.753 29.753 29.658 0.095 RESID 396 (H): H 7.362 7.362 7.708 -0.346 RESID 397 (Y): N 115.773 115.773 119.191 -3.418 RESID 397 (Y): HA 4.259 4.259 4.069 0.190 RESID 397 (Y): C 178.802 178.802 178.216 0.586 RESID 397 (Y): CA 60.329 60.329 59.755 0.573 RESID 397 (Y): CB 37.379 37.379 36.621 0.758 RESID 397 (Y): H 7.568 7.568 7.936 -0.368 RESID 398 (Y): N 121.825 121.825 118.077 3.748 RESID 398 (Y): HA 5.413 5.413 4.868 0.545 RESID 398 (Y): C 181.169 181.169 178.893 2.276 RESID 398 (Y): CA 57.775 57.775 58.913 -1.138 RESID 398 (Y): CB 36.972 36.972 37.224 -0.252 RESID 398 (Y): H 8.116 8.116 7.582 0.534 RESID 399 (K): N 120.934 120.934 119.788 1.146 RESID 399 (K): HA 4.127 4.127 4.160 -0.033 RESID 399 (K): C 177.928 177.928 177.594 0.334 RESID 399 (K): CA 58.912 58.912 58.954 -0.042 RESID 399 (K): CB 32.188 32.188 32.224 -0.036 RESID 399 (K): H 7.771 7.771 7.729 0.042 RESID 400 (L): N 116.022 116.022 117.672 -1.650 RESID 400 (L): HA 4.291 4.291 4.367 -0.076 RESID 400 (L): C 175.827 175.827 176.022 -0.195 RESID 400 (L): CA 54.675 54.675 54.198 0.477 RESID 400 (L): CB 43.081 43.081 41.013 2.068 RESID 400 (L): H 7.144 7.144 7.491 -0.347 RESID 401 (N): N 115.201 115.201 115.455 -0.254 RESID 401 (N): HA 4.352 4.352 4.377 -0.025 RESID 401 (N): C 173.517 173.517 174.427 -0.910 RESID 401 (N): CA 54.602 54.602 54.469 0.133 RESID 401 (N): CB 37.381 37.381 37.009 0.372 RESID 401 (N): H 8.047 8.047 7.618 0.429 RESID 402 (I): N 113.907 113.907 114.612 -0.705 RESID 402 (I): HA 4.059 4.059 4.002 0.057 RESID 402 (I): C 176.279 176.279 175.506 0.773 RESID 402 (I): CA 63.797 63.797 62.550 1.247 RESID 402 (I): CB 40.395 40.395 39.606 0.789 RESID 402 (I): H 7.986 7.986 8.387 -0.401 RESID 403 (I): N 116.766 116.766 116.172 0.594 RESID 403 (I): HA 5.042 5.042 4.649 0.393 RESID 403 (I): C 173.945 173.945 174.239 -0.294 RESID 403 (I): CA 59.247 59.247 59.433 -0.186 RESID 403 (I): CB 43.414 43.414 41.908 1.506 RESID 403 (I): H 7.042 7.042 7.296 -0.254 RESID 404 (R): N 123.256 123.256 121.698 1.558 RESID 404 (R): HA 4.751 4.751 4.571 0.180 RESID 404 (R): C 174.757 174.757 173.825 0.932 RESID 404 (R): CA 54.274 54.274 54.537 -0.263 RESID 404 (R): CB 34.492 34.492 33.488 1.004 RESID 404 (R): H 8.931 8.931 9.259 -0.328 RESID 405 (K): N 125.627 125.627 121.704 3.923 RESID 405 (K): HA 4.076 4.076 4.435 -0.359 RESID 405 (K): C 176.481 176.481 176.045 0.436 RESID 405 (K): CA 56.446 56.446 53.910 2.536 RESID 405 (K): CB 32.758 32.758 33.756 -0.998 RESID 405 (K): H 8.294 8.294 8.154 0.140 RESID 406 (E): N 128.187 128.187 126.074 2.113 RESID 406 (E): HA 4.447 4.447 4.511 -0.064 RESID 406 (E): C 174.401 174.401 175.027 -0.626 RESID 406 (E): CA 53.751 53.751 53.397 0.354 RESID 406 (E): CB 29.951 29.951 28.194 1.757 RESID 406 (E): H 8.016 8.016 8.119 -0.103 RESID 407 (P): HA 4.288 4.288 4.344 -0.056 RESID 407 (P): C 177.654 177.654 176.913 0.741 RESID 407 (P): CA 63.433 63.433 63.052 0.381 RESID 407 (P): CB 32.152 32.152 31.105 1.047 RESID 408 (G): N 109.679 109.679 113.184 -3.505 RESID 408 (G): C 173.976 173.976 174.327 -0.351 RESID 408 (G): CA 45.539 45.539 44.857 0.682 RESID 408 (G): H 8.514 8.514 8.472 0.042 RESID 409 (Q): N 116.897 116.897 120.314 -3.417 RESID 409 (Q): HA 4.489 4.489 4.333 0.156 RESID 409 (Q): C 175.371 175.371 175.983 -0.612 RESID 409 (Q): CA 54.472 54.472 55.532 -1.060 RESID 409 (Q): CB 31.301 31.301 29.268 2.033 RESID 409 (Q): H 7.572 7.572 8.600 -1.028 RESID 410 (R): N 120.458 120.458 119.292 1.166 RESID 410 (R): HA 4.275 4.275 4.238 0.037 RESID 410 (R): C 176.227 176.227 177.265 -1.038 RESID 410 (R): CA 56.891 56.891 57.879 -0.988 RESID 410 (R): CB 31.475 31.475 29.812 1.663 RESID 410 (R): H 8.254 8.254 8.504 -0.250 RESID 411 (L): N 119.424 119.424 121.504 -2.080 RESID 411 (L): HA 4.048 4.048 4.602 -0.554 RESID 411 (L): C 173.277 173.277 175.261 -1.984 RESID 411 (L): CA 55.111 55.111 53.627 1.484 RESID 411 (L): CB 40.298 40.298 41.274 -0.976 RESID 411 (L): H 8.467 8.467 7.965 0.502 RESID 412 (L): N 119.126 119.126 121.916 -2.790 RESID 412 (L): HA 5.036 5.036 4.713 0.323 RESID 412 (L): C 175.323 175.323 174.537 0.786 RESID 412 (L): CA 53.175 53.175 53.488 -0.313 RESID 412 (L): CB 45.482 45.482 43.147 2.335 RESID 412 (L): H 6.769 6.769 7.140 -0.371 RESID 413 (F): N 122.107 122.107 123.704 -1.597 RESID 413 (F): HA 4.848 4.848 4.913 -0.065 RESID 413 (F): C 172.764 172.764 173.652 -0.888 RESID 413 (F): CA 55.848 55.848 56.217 -0.369 RESID 413 (F): CB 44.675 44.675 43.057 1.618 RESID 413 (F): H 8.648 8.648 9.031 -0.384 RESID 414 (R): N 119.466 119.466 121.808 -2.342 RESID 414 (R): HA 5.578 5.578 5.410 0.168 RESID 414 (R): C 177.476 177.476 175.252 2.224 RESID 414 (R): CA 54.198 54.198 54.184 0.014 RESID 414 (R): CB 36.128 36.128 33.862 2.266 RESID 414 (R): H 9.117 9.117 8.573 0.544 RESID 415 (F): N 124.357 124.357 127.255 -2.898 RESID 415 (F): HA 5.037 5.037 4.710 0.327 RESID 415 (F): C 176.084 176.084 176.111 -0.027 RESID 415 (F): CA 59.719 59.719 60.501 -0.782 RESID 415 (F): CB 40.812 40.812 39.193 1.619 RESID 415 (F): H 8.984 8.984 9.610 -0.626 RESID 416 (M): N 121.301 121.301 123.523 -2.222 RESID 416 (M): HA 4.670 4.670 4.209 0.461 RESID 416 (M): C 176.543 176.543 176.661 -0.118 RESID 416 (M): CA 54.863 54.863 57.624 -2.761 RESID 416 (M): CB 31.711 31.711 32.575 -0.864 RESID 416 (M): H 8.671 8.671 8.491 0.180 RESID 417 (K): N 117.759 117.759 115.169 2.590 RESID 417 (K): HA 4.856 4.856 4.634 0.222 RESID 417 (K): C 175.445 175.445 175.771 -0.326 RESID 417 (K): CA 54.550 54.550 54.605 -0.056 RESID 417 (K): CB 37.828 37.828 36.427 1.401 RESID 417 (K): H 7.656 7.656 7.623 0.033 RESID 418 (T): N 112.506 112.506 112.594 -0.088 RESID 418 (T): HA 4.372 4.372 4.988 -0.616 RESID 418 (T): C 173.594 173.594 173.335 0.259 RESID 418 (T): CA 59.640 59.640 58.770 0.870 RESID 418 (T): CB 68.065 68.065 69.227 -1.162 RESID 418 (T): H 8.685 8.685 8.919 -0.234 RESID 419 (P): HA 3.748 3.748 4.237 -0.489 RESID 419 (P): C 177.219 177.219 178.711 -1.492 RESID 419 (P): CA 65.592 65.592 66.769 -1.177 RESID 419 (P): CB 31.739 31.739 31.822 -0.083 RESID 420 (D): N 114.631 114.631 114.832 -0.201 RESID 420 (D): HA 4.265 4.265 4.444 -0.179 RESID 420 (D): C 177.962 177.962 177.737 0.225 RESID 420 (D): CA 56.371 56.371 56.968 -0.597 RESID 420 (D): CB 40.662 40.662 40.661 0.000 RESID 420 (D): H 7.962 7.962 8.679 -0.717 RESID 421 (E): N 119.501 119.501 117.288 2.213 RESID 421 (E): HA 4.043 4.043 4.094 -0.051 RESID 421 (E): C 178.599 178.599 178.220 0.379 RESID 421 (E): CA 58.113 58.113 58.483 -0.370 RESID 421 (E): CB 30.721 30.721 30.015 0.707 RESID 421 (E): H 7.661 7.661 7.755 -0.094 RESID 422 (I): N 120.594 120.594 119.870 0.724 RESID 422 (I): HA 3.641 3.641 3.708 -0.067 RESID 422 (I): C 177.752 177.752 177.886 -0.134 RESID 422 (I): CA 62.931 62.931 64.833 -1.902 RESID 422 (I): CB 38.185 38.185 38.078 0.108 RESID 422 (I): H 7.861 7.861 7.778 0.083 RESID 423 (M): N 119.187 119.187 117.310 1.877 RESID 423 (M): HA 4.391 4.391 4.376 0.015 RESID 423 (M): C 176.982 176.982 176.630 0.352 RESID 423 (M): CA 56.491 56.491 57.916 -1.425 RESID 423 (M): CB 32.584 32.584 32.766 -0.182 RESID 423 (M): H 8.158 8.158 8.422 -0.264 RESID 424 (S): N 114.933 114.933 112.063 2.870 RESID 424 (S): HA 4.394 4.394 4.474 -0.080 RESID 424 (S): C 175.238 175.238 174.728 0.510 RESID 424 (S): CA 59.423 59.423 57.712 1.711 RESID 424 (S): CB 63.695 63.695 62.703 0.993 RESID 424 (S): H 7.854 7.854 7.870 -0.016 RESID 425 (G): N 110.045 110.045 110.661 -0.616 RESID 425 (G): C 174.194 174.194 175.926 -1.732 RESID 425 (G): CA 45.432 45.432 45.459 -0.028 RESID 425 (G): H 8.061 8.061 7.394 0.667 RESID 426 (R): N 119.987 119.987 123.239 -3.252 RESID 426 (R): HA 4.475 4.475 4.081 0.394 RESID 426 (R): C 177.308 177.308 177.948 -0.640 RESID 426 (R): CA 56.195 56.195 59.095 -2.900 RESID 426 (R): CB 30.354 30.354 30.212 0.142 RESID 426 (R): H 8.092 8.092 8.315 -0.223 RESID 427 (T): N 114.398 114.398 111.435 2.963 RESID 427 (T): HA 4.298 4.298 4.595 -0.297 RESID 427 (T): C 174.913 174.913 174.278 0.635 RESID 427 (T): CA 62.673 62.673 60.940 1.733 RESID 427 (T): CB 69.473 69.473 68.891 0.581 RESID 427 (T): H 8.319 8.319 7.581 0.738 RESID 428 (D): N 121.983 121.983 122.976 -0.993 RESID 428 (D): HA 4.508 4.508 4.774 -0.266 RESID 428 (D): C 176.956 176.956 177.486 -0.530 RESID 428 (D): CA 55.433 55.433 57.340 -1.907 RESID 428 (D): CB 40.746 40.746 41.282 -0.536 RESID 428 (D): H 8.488 8.488 7.941 0.547 RESID 429 (R): N 119.821 119.821 117.888 1.933 RESID 429 (R): HA 4.277 4.277 4.237 0.040 RESID 429 (R): C 177.078 177.078 178.913 -1.835 RESID 429 (R): CA 56.984 56.984 58.461 -1.477 RESID 429 (R): CB 30.224 30.224 30.215 0.009 RESID 429 (R): H 8.088 8.088 8.299 -0.211 RESID 430 (L): N 120.887 120.887 121.502 -0.615 RESID 430 (L): HA 4.176 4.176 4.229 -0.053 RESID 430 (L): C 177.732 177.732 178.457 -0.725 RESID 430 (L): CA 56.324 56.324 58.126 -1.802 RESID 430 (L): CB 42.262 42.262 41.929 0.333 RESID 430 (L): H 7.945 7.945 8.029 -0.084 RESID 431 (E): N 119.799 119.799 116.744 3.055 RESID 431 (E): HA 4.082 4.082 3.968 0.114 RESID 431 (E): C 177.281 177.281 178.156 -0.875 RESID 431 (E): CA 58.011 58.011 59.163 -1.153 RESID 431 (E): CB 30.191 30.191 29.259 0.932 RESID 431 (E): H 8.268 8.268 7.957 0.311 RESID 432 (H): N 118.048 118.048 115.408 2.640 RESID 432 (H): HA 4.584 4.584 4.501 0.083 RESID 432 (H): C 175.678 175.678 177.402 -1.724 RESID 432 (H): CA 56.571 56.571 58.634 -2.063 RESID 432 (H): CB 29.352 29.352 30.737 -1.385 RESID 432 (H): H 8.166 8.166 7.729 0.437 RESID 433 (L): N 122.228 122.228 116.967 5.261 RESID 433 (L): HA 4.176 4.176 4.624 -0.448 RESID 433 (L): C 177.904 177.904 178.868 -0.964 RESID 433 (L): CA 56.237 56.237 57.167 -0.930 RESID 433 (L): CB 42.305 42.305 42.012 0.293 RESID 433 (L): H 8.072 8.072 7.701 0.371 RESID 434 (E): N 119.413 119.413 120.137 -0.724 RESID 434 (E): HA 4.309 4.309 4.195 0.114 RESID 434 (E): C 176.560 176.560 178.525 -1.965 RESID 434 (E): CA 57.098 57.098 57.738 -0.640 RESID 434 (E): CB 30.301 30.301 28.939 1.361 RESID 434 (E): H 8.331 8.331 8.815 -0.484 RESID 435 (S): N 115.859 115.859 114.156 1.703 RESID 435 (S): HA 4.443 4.443 4.100 0.343 RESID 435 (S): C 173.630 173.630 174.574 -0.944 RESID 435 (S): CA 58.591 58.591 59.948 -1.357 RESID 435 (S): CB 64.066 64.066 62.918 1.148 RESID 435 (S): H 7.976 7.976 7.825 0.151 N HA C CA CB H RESID 336 (L): 1.406 -0.643 1.706 0.750 0.242 0.507 RESID 337 (L): ----- 0.525 -0.367 0.304 -1.528 ----- RESID 338 (W): -2.491 -0.540 -2.268 0.369 0.197 0.195 RESID 339 (D): ----- -0.411 -0.390 0.255 1.610 ----- RESID 340 (Y): -0.074 -0.023 -0.371 1.147 1.219 -0.452 RESID 341 (V): -2.869 -0.259 -0.243 1.696 0.815 0.552 RESID 342 (Y): -0.514 -0.229 0.988 0.625 0.673 0.064 RESID 343 (Q): 0.234 -0.259 2.008 0.495 -0.367 0.583 RESID 344 (L): 1.427 -0.369 0.230 1.063 0.134 0.430 RESID 345 (L): -2.035 -0.280 -0.506 -0.100 1.180 -0.852 RESID 346 (S): 1.303 -0.067 -1.743 0.007 -0.001 -0.267 RESID 347 (D): 0.780 0.127 -1.362 -0.473 0.088 -0.096 RESID 348 (S): -1.371 0.111 0.119 0.215 0.138 -0.067 RESID 349 (R): 1.307 0.211 2.019 0.549 0.736 0.932 RESID 350 (Y): 0.886 0.257 1.242 1.915 -0.781 0.981 RESID 351 (E): -0.118 0.091 -1.244 0.325 0.377 -0.349 RESID 352 (N): -0.905 -0.136 -1.542 0.001 -1.376 0.864 RESID 353 (F): -1.536 0.000 1.050 1.875 -0.217 0.701 RESID 354 (I): 1.453 -0.030 -2.547 -0.921 -1.312 -0.159 RESID 355 (R): 0.202 0.116 0.981 -0.512 0.095 -0.365 RESID 356 (W): -2.835 0.026 -0.410 0.239 1.250 0.125 RESID 357 (E): -0.327 0.337 0.411 -1.345 0.889 0.882 RESID 358 (D): -2.522 -0.082 0.812 -0.281 -0.663 -0.425 RESID 359 (K): 2.468 0.271 1.378 1.315 0.570 0.725 RESID 360 (E): 3.894 -0.173 0.299 1.873 0.334 -0.195 RESID 361 (S): -2.033 0.062 -1.360 0.258 0.347 -0.111 RESID 362 (K): -2.021 0.039 0.195 0.301 -0.206 0.220 RESID 363 (I): -1.013 0.190 1.456 -0.620 0.251 -0.204 RESID 364 (F): 2.835 -0.191 -2.588 -0.309 1.176 0.547 RESID 365 (R): -1.234 0.375 1.035 -0.236 3.537 0.055 RESID 366 (I): -2.333 -0.001 -1.515 0.759 0.289 -0.444 RESID 367 (V): 1.379 -0.256 -0.475 -0.616 0.740 -0.546 RESID 368 (D): -2.741 0.164 -1.332 -1.025 -0.727 -0.915 RESID 369 (P): ----- -0.347 -0.243 0.656 -0.596 ----- RESID 370 (N): -1.340 0.079 0.884 -0.048 -0.161 -0.323 RESID 371 (G): 3.960 ----- 0.482 2.053 ----- -0.331 RESID 372 (L): 0.128 -0.212 -0.781 0.749 0.836 1.053 RESID 373 (A): -1.252 0.213 0.118 0.172 -0.406 -0.582 RESID 374 (R): -1.337 0.062 1.064 0.058 0.316 0.113 RESID 375 (L): 0.501 -0.242 1.101 0.433 0.128 -0.024 RESID 376 (W): 0.291 0.395 -0.946 -0.206 0.575 0.065 RESID 377 (G): -0.329 ----- -0.042 0.997 ----- -0.067 RESID 378 (N): -0.001 -0.073 0.928 0.463 -0.092 0.105 RESID 379 (H): 2.866 -0.154 -0.151 0.533 -0.363 0.011 RESID 380 (K): -1.149 -0.270 -0.149 -1.366 -1.959 0.067 RESID 381 (N): -0.266 -0.039 0.207 0.051 -0.114 -0.189 RESID 382 (R): -0.738 0.019 0.206 0.113 0.728 0.348 RESID 383 (T): -3.989 -0.022 -1.172 -2.064 0.623 -0.311 RESID 384 (N): -0.823 -0.212 1.294 0.158 -0.142 0.157 RESID 385 (M): 0.330 -0.128 -0.280 0.960 -2.807 0.805 RESID 386 (T): -3.375 0.069 1.129 -0.532 0.549 -1.221 RESID 387 (Y): 1.056 -0.068 0.308 0.849 -1.580 0.770 RESID 388 (E): 1.726 0.077 0.491 0.599 -0.048 0.635 RESID 389 (K): 0.688 -0.018 0.848 0.946 1.256 0.185 RESID 390 (M): 1.768 0.014 0.313 0.492 0.988 0.543 RESID 391 (S): -0.179 0.056 0.277 -0.111 -0.518 0.574 RESID 392 (R): 2.086 0.145 0.265 0.998 0.744 -0.543 RESID 393 (A): 0.341 0.409 1.035 0.212 0.624 0.038 RESID 394 (L): -0.362 0.292 -0.627 0.725 0.204 0.267 RESID 395 (R): -0.444 0.207 0.112 0.343 0.309 -0.650 RESID 396 (H): -2.400 0.027 -0.153 -0.071 0.095 -0.346 RESID 397 (Y): -3.418 0.190 0.586 0.573 0.758 -0.368 RESID 398 (Y): 3.748 0.545 2.276 -1.138 -0.252 0.534 RESID 399 (K): 1.146 -0.033 0.334 -0.042 -0.036 0.042 RESID 400 (L): -1.650 -0.076 -0.195 0.477 2.068 -0.347 RESID 401 (N): -0.254 -0.025 -0.910 0.133 0.372 0.429 RESID 402 (I): -0.705 0.057 0.773 1.247 0.789 -0.401 RESID 403 (I): 0.594 0.393 -0.294 -0.186 1.506 -0.254 RESID 404 (R): 1.558 0.180 0.932 -0.263 1.004 -0.328 RESID 405 (K): 3.923 -0.359 0.436 2.536 -0.998 0.140 RESID 406 (E): 2.113 -0.064 -0.626 0.354 1.757 -0.103 RESID 407 (P): ----- -0.056 0.741 0.381 1.047 ----- RESID 408 (G): -3.505 ----- -0.351 0.682 ----- 0.042 RESID 409 (Q): -3.417 0.156 -0.612 -1.060 2.033 -1.028 RESID 410 (R): 1.166 0.037 -1.038 -0.988 1.663 -0.250 RESID 411 (L): -2.080 -0.554 -1.984 1.484 -0.976 0.502 RESID 412 (L): -2.790 0.323 0.786 -0.313 2.335 -0.371 RESID 413 (F): -1.597 -0.065 -0.888 -0.369 1.618 -0.384 RESID 414 (R): -2.342 0.168 2.224 0.014 2.266 0.544 RESID 415 (F): -2.898 0.327 -0.027 -0.782 1.619 -0.626 RESID 416 (M): -2.222 0.461 -0.118 -2.761 -0.864 0.180 RESID 417 (K): 2.590 0.222 -0.326 -0.056 1.401 0.033 RESID 418 (T): -0.088 -0.616 0.259 0.870 -1.162 -0.234 RESID 419 (P): ----- -0.489 -1.492 -1.177 -0.083 ----- RESID 420 (D): -0.201 -0.179 0.225 -0.597 0.000 -0.717 RESID 421 (E): 2.213 -0.051 0.379 -0.370 0.707 -0.094 RESID 422 (I): 0.724 -0.067 -0.134 -1.902 0.108 0.083 RESID 423 (M): 1.877 0.015 0.352 -1.425 -0.182 -0.264 RESID 424 (S): 2.870 -0.080 0.510 1.711 0.993 -0.016 RESID 425 (G): -0.616 ----- -1.732 -0.028 ----- 0.667 RESID 426 (R): -3.252 0.394 -0.640 -2.900 0.142 -0.223 RESID 427 (T): 2.963 -0.297 0.635 1.733 0.581 0.738 RESID 428 (D): -0.993 -0.266 -0.530 -1.907 -0.536 0.547 RESID 429 (R): 1.933 0.040 -1.835 -1.477 0.009 -0.211 RESID 430 (L): -0.615 -0.053 -0.725 -1.802 0.333 -0.084 RESID 431 (E): 3.055 0.114 -0.875 -1.153 0.932 0.311 RESID 432 (H): 2.640 0.083 -1.724 -2.063 -1.385 0.437 RESID 433 (L): 5.261 -0.448 -0.964 -0.930 0.293 0.371 RESID 434 (E): -0.724 0.114 -1.965 -0.640 1.361 -0.484 RESID 435 (S): 1.703 0.343 -0.944 -1.357 1.148 0.151 DATA CS_STAT_INFO N RMS: 2.018 ppm Count: 96 Average Difference: 0.020 +/- 2.029 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 105 Average Difference: -0.025 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 101 Average Difference: 0.075 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 101 Average Difference: -0.034 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 97 Average Difference: -0.326 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 96 Average Difference: -0.043 +/- 0.488 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 123.254 0.277 RESID 335 (R): HA 4.411 4.411 3.973 0.438 RESID 335 (R): C 176.473 176.473 176.668 -0.195 RESID 335 (R): CA 56.571 56.571 56.073 0.498 RESID 335 (R): CB 31.352 31.352 30.800 0.552 RESID 335 (R): H 9.347 9.347 8.402 0.945 RESID 336 (L): N 121.545 121.545 123.449 -1.904 RESID 336 (L): HA 4.293 4.293 4.245 0.048 RESID 336 (L): C 178.837 178.837 177.676 1.161 RESID 336 (L): CA 54.652 54.652 55.271 -0.619 RESID 336 (L): CB 43.365 43.365 41.725 1.640 RESID 336 (L): H 8.556 8.556 8.195 0.361 RESID 337 (L): HA 3.441 3.441 2.845 0.596 RESID 337 (L): C 177.908 177.908 178.281 -0.373 RESID 337 (L): CA 58.771 58.771 58.682 0.089 RESID 337 (L): CB 40.192 40.192 41.792 -1.600 RESID 338 (W): N 114.624 114.624 116.471 -1.847 RESID 338 (W): HA 3.785 3.785 4.257 -0.472 RESID 338 (W): C 175.318 175.318 177.786 -2.468 RESID 338 (W): CA 59.891 59.891 59.550 0.341 RESID 338 (W): CB 28.359 28.359 28.128 0.231 RESID 338 (W): H 7.515 7.515 7.285 0.230 RESID 339 (D): HA 3.813 3.813 4.352 -0.539 RESID 339 (D): C 177.355 177.355 177.821 -0.466 RESID 339 (D): CA 56.291 56.291 56.940 -0.649 RESID 339 (D): CB 41.591 41.591 40.162 1.429 RESID 340 (Y): N 120.906 120.906 120.576 0.330 RESID 340 (Y): HA 3.897 3.897 4.059 -0.162 RESID 340 (Y): C 177.011 177.011 177.531 -0.520 RESID 340 (Y): CA 61.913 61.913 60.762 1.151 RESID 340 (Y): CB 39.482 39.482 38.552 0.930 RESID 340 (Y): H 8.005 8.005 7.879 0.126 RESID 341 (V): N 115.016 115.016 117.984 -2.968 RESID 341 (V): HA 2.992 2.992 3.112 -0.120 RESID 341 (V): C 176.751 176.751 177.023 -0.272 RESID 341 (V): CA 66.910 66.910 66.160 0.750 RESID 341 (V): CB 30.968 30.968 30.899 0.069 RESID 341 (V): H 8.287 8.287 7.648 0.639 RESID 342 (Y): N 119.030 119.030 119.455 -0.425 RESID 342 (Y): HA 3.641 3.641 3.872 -0.231 RESID 342 (Y): C 178.659 178.659 177.851 0.808 RESID 342 (Y): CA 63.010 63.010 62.217 0.793 RESID 342 (Y): CB 38.212 38.212 37.420 0.792 RESID 342 (Y): H 7.673 7.673 7.663 0.010 RESID 343 (Q): N 119.113 119.113 119.174 -0.061 RESID 343 (Q): HA 3.828 3.828 4.110 -0.282 RESID 343 (Q): C 179.955 179.955 178.015 1.940 RESID 343 (Q): CA 58.871 58.871 58.560 0.311 RESID 343 (Q): CB 27.514 27.514 27.727 -0.212 RESID 343 (Q): H 8.161 8.161 7.656 0.505 RESID 344 (L): N 121.401 121.401 119.125 2.276 RESID 344 (L): HA 3.611 3.611 3.828 -0.217 RESID 344 (L): C 179.789 179.789 178.479 1.310 RESID 344 (L): CA 58.043 58.043 56.592 1.451 RESID 344 (L): CB 41.598 41.598 41.332 0.266 RESID 344 (L): H 7.825 7.825 7.277 0.548 RESID 345 (L): N 116.853 116.853 117.661 -0.808 RESID 345 (L): HA 3.504 3.504 3.833 -0.329 RESID 345 (L): C 178.149 178.149 179.250 -1.101 RESID 345 (L): CA 56.473 56.473 56.443 0.030 RESID 345 (L): CB 41.322 41.322 40.661 0.661 RESID 345 (L): H 7.503 7.503 7.878 -0.375 RESID 346 (S): N 112.491 112.491 113.065 -0.574 RESID 346 (S): HA 4.522 4.522 4.532 -0.010 RESID 346 (S): C 172.441 172.441 175.059 -2.618 RESID 346 (S): CA 58.859 58.859 60.389 -1.530 RESID 346 (S): CB 63.987 63.987 63.802 0.185 RESID 346 (S): H 7.277 7.277 7.711 -0.434 RESID 347 (D): N 122.161 122.161 121.042 1.119 RESID 347 (D): HA 4.966 4.966 4.861 0.105 RESID 347 (D): C 175.692 175.692 177.009 -1.317 RESID 347 (D): CA 52.805 52.805 54.111 -1.306 RESID 347 (D): CB 43.392 43.392 43.007 0.385 RESID 347 (D): H 7.345 7.345 7.781 -0.436 RESID 348 (S): N 120.164 120.164 122.468 -2.304 RESID 348 (S): HA 4.356 4.356 4.263 0.093 RESID 348 (S): C 176.200 176.200 176.075 0.125 RESID 348 (S): CA 61.207 61.207 60.848 0.359 RESID 348 (S): CB 63.226 63.226 63.106 0.120 RESID 348 (S): H 8.686 8.686 8.760 -0.074 RESID 349 (R): N 122.701 122.701 122.046 0.655 RESID 349 (R): HA 4.105 4.105 3.933 0.172 RESID 349 (R): C 178.120 178.120 176.610 1.510 RESID 349 (R): CA 58.604 58.604 58.006 0.598 RESID 349 (R): CB 29.854 29.854 29.056 0.798 RESID 349 (R): H 8.597 8.597 7.617 0.980 RESID 350 (Y): N 116.257 116.257 117.084 -0.827 RESID 350 (Y): HA 4.884 4.884 4.643 0.241 RESID 350 (Y): C 176.977 176.977 175.553 1.424 RESID 350 (Y): CA 58.758 58.758 56.891 1.867 RESID 350 (Y): CB 37.602 37.602 38.524 -0.922 RESID 350 (Y): H 8.285 8.285 7.398 0.887 RESID 351 (E): N 120.807 120.807 120.618 0.189 RESID 351 (E): HA 4.454 4.454 4.456 -0.002 RESID 351 (E): C 176.277 176.277 177.301 -1.024 RESID 351 (E): CA 59.135 59.135 57.938 1.197 RESID 351 (E): CB 29.674 29.674 28.709 0.965 RESID 351 (E): H 7.527 7.527 7.876 -0.349 RESID 352 (N): N 114.501 114.501 115.783 -1.282 RESID 352 (N): HA 4.471 4.471 4.529 -0.058 RESID 352 (N): C 174.426 174.426 175.894 -1.468 RESID 352 (N): CA 54.002 54.002 54.833 -0.831 RESID 352 (N): CB 36.943 36.943 38.527 -1.584 RESID 352 (N): H 8.647 8.647 7.933 0.714 RESID 353 (F): N 115.528 115.528 115.614 -0.086 RESID 353 (F): HA 4.751 4.751 4.763 -0.012 RESID 353 (F): C 176.374 176.374 175.818 0.556 RESID 353 (F): CA 59.617 59.617 58.065 1.552 RESID 353 (F): CB 41.431 41.431 40.961 0.471 RESID 353 (F): H 8.578 8.578 7.711 0.867 RESID 354 (I): N 120.520 120.520 118.295 2.225 RESID 354 (I): HA 5.063 5.063 4.991 0.072 RESID 354 (I): C 170.331 170.331 172.974 -2.643 RESID 354 (I): CA 59.835 59.835 60.736 -0.901 RESID 354 (I): CB 40.605 40.605 41.839 -1.234 RESID 354 (I): H 8.436 8.436 8.591 -0.155 RESID 355 (R): N 121.401 121.401 121.064 0.337 RESID 355 (R): HA 4.916 4.916 4.810 0.106 RESID 355 (R): C 175.099 175.099 174.041 1.058 RESID 355 (R): CA 54.461 54.461 55.048 -0.588 RESID 355 (R): CB 33.662 33.662 33.554 0.108 RESID 355 (R): H 8.668 8.668 8.907 -0.239 RESID 356 (W): N 122.022 122.022 123.571 -1.549 RESID 356 (W): HA 4.894 4.894 4.869 0.025 RESID 356 (W): C 176.606 176.606 176.904 -0.298 RESID 356 (W): CA 57.835 57.835 57.738 0.097 RESID 356 (W): CB 30.564 30.564 29.726 0.838 RESID 356 (W): H 9.149 9.149 9.026 0.123 RESID 357 (E): N 125.415 125.415 123.918 1.497 RESID 357 (E): HA 4.686 4.686 4.537 0.149 RESID 357 (E): C 176.709 176.709 176.419 0.290 RESID 357 (E): CA 56.939 56.939 57.569 -0.630 RESID 357 (E): CB 31.545 31.545 31.143 0.402 RESID 357 (E): H 9.524 9.524 9.045 0.479 RESID 358 (D): N 116.214 116.214 121.256 -5.042 RESID 358 (D): HA 4.759 4.759 4.910 -0.151 RESID 358 (D): C 176.124 176.124 175.639 0.485 RESID 358 (D): CA 53.481 53.481 53.488 -0.007 RESID 358 (D): CB 41.921 41.921 42.007 -0.086 RESID 358 (D): H 7.828 7.828 8.410 -0.582 RESID 359 (K): N 127.750 127.750 124.782 2.968 RESID 359 (K): HA 3.162 3.162 2.645 0.517 RESID 359 (K): C 178.683 178.683 177.548 1.135 RESID 359 (K): CA 60.173 60.173 58.879 1.294 RESID 359 (K): CB 32.728 32.728 32.103 0.625 RESID 359 (K): H 9.221 9.221 8.602 0.619 RESID 360 (E): N 119.608 119.608 117.639 1.969 RESID 360 (E): HA 3.923 3.923 4.031 -0.108 RESID 360 (E): C 178.598 178.598 179.118 -0.520 RESID 360 (E): CA 59.512 59.512 58.791 0.721 RESID 360 (E): CB 29.188 29.188 29.207 -0.019 RESID 360 (E): H 8.343 8.343 8.283 0.060 RESID 361 (S): N 113.313 113.313 115.637 -2.324 RESID 361 (S): HA 4.485 4.485 4.388 0.097 RESID 361 (S): C 172.284 172.284 174.522 -2.238 RESID 361 (S): CA 58.745 58.745 60.066 -1.321 RESID 361 (S): CB 63.728 63.728 63.368 0.360 RESID 361 (S): H 7.466 7.466 8.566 -1.100 RESID 362 (K): N 115.197 115.197 116.227 -1.030 RESID 362 (K): HA 3.894 3.894 3.916 -0.022 RESID 362 (K): C 175.489 175.489 175.215 0.274 RESID 362 (K): CA 57.641 57.641 57.350 0.291 RESID 362 (K): CB 29.811 29.811 30.029 -0.218 RESID 362 (K): H 7.741 7.741 7.747 -0.006 RESID 363 (I): N 118.359 118.359 119.792 -1.433 RESID 363 (I): HA 5.356 5.356 4.869 0.487 RESID 363 (I): C 177.019 177.019 176.028 0.991 RESID 363 (I): CA 60.455 60.455 61.014 -0.559 RESID 363 (I): CB 40.081 40.081 39.006 1.075 RESID 363 (I): H 8.268 8.268 8.071 0.197 RESID 364 (F): N 128.287 128.287 126.206 2.081 RESID 364 (F): HA 5.576 5.576 5.696 -0.120 RESID 364 (F): C 170.447 170.447 173.047 -2.600 RESID 364 (F): CA 55.128 55.128 55.491 -0.363 RESID 364 (F): CB 44.010 44.010 43.062 0.948 RESID 364 (F): H 9.962 9.962 9.466 0.496 RESID 365 (R): N 120.900 120.900 122.564 -1.664 RESID 365 (R): HA 5.486 5.486 5.155 0.331 RESID 365 (R): C 176.462 176.462 175.611 0.851 RESID 365 (R): CA 53.609 53.609 53.834 -0.225 RESID 365 (R): CB 36.518 36.518 32.984 3.534 RESID 365 (R): H 9.427 9.427 9.309 0.118 RESID 366 (I): N 125.534 125.534 127.958 -2.424 RESID 366 (I): HA 4.209 4.209 4.147 0.062 RESID 366 (I): C 173.899 173.899 175.608 -1.709 RESID 366 (I): CA 63.033 63.033 62.931 0.102 RESID 366 (I): CB 37.889 37.889 37.768 0.121 RESID 366 (I): H 8.643 8.643 9.042 -0.399 RESID 367 (V): N 129.194 129.194 127.887 1.307 RESID 367 (V): HA 3.679 3.679 3.969 -0.290 RESID 367 (V): C 175.919 175.919 176.271 -0.352 RESID 367 (V): CA 64.068 64.068 64.081 -0.013 RESID 367 (V): CB 32.884 32.884 32.488 0.396 RESID 367 (V): H 7.841 7.841 8.434 -0.593 RESID 368 (D): N 114.969 114.969 117.568 -2.599 RESID 368 (D): HA 5.222 5.222 5.068 0.154 RESID 368 (D): C 173.227 173.227 174.552 -1.325 RESID 368 (D): CA 50.238 50.238 51.158 -0.920 RESID 368 (D): CB 42.181 42.181 42.862 -0.681 RESID 368 (D): H 7.316 7.316 8.065 -0.749 RESID 369 (P): HA 3.809 3.809 4.130 -0.321 RESID 369 (P): C 177.958 177.958 178.463 -0.505 RESID 369 (P): CA 65.612 65.612 65.088 0.524 RESID 369 (P): CB 31.068 31.068 31.781 -0.713 RESID 370 (N): N 115.480 115.480 117.620 -2.140 RESID 370 (N): HA 4.604 4.604 4.496 0.108 RESID 370 (N): C 178.566 178.566 177.736 0.830 RESID 370 (N): CA 56.471 56.471 56.471 0.000 RESID 370 (N): CB 38.068 38.068 38.187 -0.119 RESID 370 (N): H 8.094 8.094 8.044 0.050 RESID 371 (G): N 111.371 111.371 107.862 3.509 RESID 371 (G): C 176.018 176.018 175.677 0.341 RESID 371 (G): CA 47.862 47.862 46.292 1.570 RESID 371 (G): H 8.632 8.632 9.156 -0.524 RESID 372 (L): N 122.901 122.901 122.357 0.544 RESID 372 (L): HA 4.035 4.035 4.216 -0.181 RESID 372 (L): C 177.704 177.704 178.601 -0.897 RESID 372 (L): CA 57.913 57.913 57.084 0.829 RESID 372 (L): CB 42.136 42.136 41.317 0.819 RESID 372 (L): H 8.876 8.876 7.706 1.170 RESID 373 (A): N 120.103 120.103 121.646 -1.543 RESID 373 (A): HA 4.462 4.462 4.227 0.235 RESID 373 (A): C 179.091 179.091 179.094 -0.003 RESID 373 (A): CA 55.441 55.441 55.302 0.139 RESID 373 (A): CB 18.098 18.098 18.593 -0.495 RESID 373 (A): H 8.062 8.062 8.648 -0.586 RESID 374 (R): N 118.071 118.071 118.997 -0.926 RESID 374 (R): HA 4.117 4.117 4.113 0.004 RESID 374 (R): C 179.414 179.414 178.270 1.144 RESID 374 (R): CA 59.297 59.297 58.999 0.298 RESID 374 (R): CB 30.069 30.069 29.817 0.252 RESID 374 (R): H 7.725 7.725 7.805 -0.080 RESID 375 (L): N 121.601 121.601 121.501 0.100 RESID 375 (L): HA 4.015 4.015 4.202 -0.187 RESID 375 (L): C 180.087 180.087 178.836 1.251 RESID 375 (L): CA 58.553 58.553 58.034 0.519 RESID 375 (L): CB 41.495 41.495 41.261 0.234 RESID 375 (L): H 7.877 7.877 7.545 0.332 RESID 376 (W): N 121.543 121.543 121.271 0.272 RESID 376 (W): HA 4.333 4.333 3.886 0.447 RESID 376 (W): C 177.572 177.572 178.332 -0.760 RESID 376 (W): CA 59.091 59.091 59.382 -0.291 RESID 376 (W): CB 30.305 30.305 29.629 0.676 RESID 376 (W): H 8.615 8.615 8.641 -0.026 RESID 377 (G): N 105.532 105.532 105.712 -0.180 RESID 377 (G): C 176.057 176.057 175.978 0.079 RESID 377 (G): CA 48.035 48.035 46.958 1.077 RESID 377 (G): H 8.877 8.877 8.822 0.055 RESID 378 (N): N 119.996 119.996 120.730 -0.734 RESID 378 (N): HA 4.403 4.403 4.366 0.037 RESID 378 (N): C 178.112 178.112 177.512 0.600 RESID 378 (N): CA 56.229 56.229 56.338 -0.109 RESID 378 (N): CB 38.272 38.272 38.553 -0.281 RESID 378 (N): H 8.176 8.176 8.041 0.135 RESID 379 (H): N 121.459 121.459 119.064 2.395 RESID 379 (H): HA 4.129 4.129 4.262 -0.133 RESID 379 (H): C 175.858 175.858 176.097 -0.239 RESID 379 (H): CA 59.234 59.234 58.427 0.807 RESID 379 (H): CB 29.473 29.473 29.748 -0.276 RESID 379 (H): H 8.138 8.138 8.073 0.065 RESID 380 (K): N 115.130 115.130 115.834 -0.704 RESID 380 (K): HA 3.797 3.797 3.932 -0.135 RESID 380 (K): C 175.468 175.468 175.276 0.192 RESID 380 (K): CA 54.085 54.085 55.462 -1.377 RESID 380 (K): CB 30.887 30.887 32.538 -1.651 RESID 380 (K): H 7.552 7.552 7.622 -0.070 RESID 381 (N): N 116.632 116.632 114.145 2.487 RESID 381 (N): HA 4.264 4.264 4.269 -0.005 RESID 381 (N): C 174.332 174.332 173.906 0.426 RESID 381 (N): CA 54.189 54.189 54.315 -0.126 RESID 381 (N): CB 37.343 37.343 37.166 0.177 RESID 381 (N): H 7.715 7.715 7.646 0.069 RESID 382 (R): N 117.701 117.701 118.753 -1.052 RESID 382 (R): HA 4.583 4.583 4.636 -0.053 RESID 382 (R): C 176.172 176.172 175.746 0.426 RESID 382 (R): CA 54.167 54.167 53.930 0.237 RESID 382 (R): CB 31.882 31.882 32.109 -0.227 RESID 382 (R): H 8.465 8.465 8.132 0.333 RESID 383 (T): N 114.338 114.338 117.913 -3.575 RESID 383 (T): HA 4.208 4.208 4.201 0.007 RESID 383 (T): C 174.496 174.496 175.524 -1.028 RESID 383 (T): CA 62.345 62.345 64.854 -2.509 RESID 383 (T): CB 69.699 69.699 68.961 0.738 RESID 383 (T): H 8.274 8.274 8.522 -0.248 RESID 384 (N): N 119.031 119.031 120.482 -1.451 RESID 384 (N): HA 4.607 4.607 4.751 -0.144 RESID 384 (N): C 174.829 174.829 173.710 1.119 RESID 384 (N): CA 53.155 53.155 52.955 0.200 RESID 384 (N): CB 37.871 37.871 37.851 0.020 RESID 384 (N): H 8.457 8.457 8.482 -0.025 RESID 385 (M): N 119.922 119.922 121.783 -1.861 RESID 385 (M): HA 4.558 4.558 4.637 -0.079 RESID 385 (M): C 174.921 174.921 174.176 0.745 RESID 385 (M): CA 55.271 55.271 53.689 1.582 RESID 385 (M): CB 30.991 30.991 33.968 -2.977 RESID 385 (M): H 8.073 8.073 7.525 0.548 RESID 386 (T): N 113.771 113.771 117.766 -3.995 RESID 386 (T): HA 4.693 4.693 4.627 0.066 RESID 386 (T): C 175.459 175.459 174.777 0.682 RESID 386 (T): CA 59.043 59.043 59.421 -0.378 RESID 386 (T): CB 72.393 72.393 72.099 0.294 RESID 386 (T): H 7.076 7.076 8.191 -1.115 RESID 387 (Y): N 123.521 123.521 122.422 1.099 RESID 387 (Y): HA 4.127 4.127 4.200 -0.073 RESID 387 (Y): C 177.432 177.432 177.171 0.261 RESID 387 (Y): CA 62.527 62.527 61.780 0.747 RESID 387 (Y): CB 37.289 37.289 38.886 -1.597 RESID 387 (Y): H 9.726 9.726 8.915 0.811 RESID 388 (E): N 121.083 121.083 119.621 1.462 RESID 388 (E): HA 3.825 3.825 3.782 0.043 RESID 388 (E): C 179.225 179.225 178.744 0.481 RESID 388 (E): CA 60.476 60.476 59.973 0.503 RESID 388 (E): CB 29.087 29.087 29.096 -0.009 RESID 388 (E): H 8.843 8.843 8.336 0.507 RESID 389 (K): N 119.209 119.209 118.595 0.614 RESID 389 (K): HA 3.971 3.971 3.987 -0.016 RESID 389 (K): C 179.944 179.944 179.042 0.902 RESID 389 (K): CA 59.897 59.897 58.828 1.069 RESID 389 (K): CB 33.359 33.359 32.088 1.271 RESID 389 (K): H 7.605 7.605 7.395 0.210 RESID 390 (M): N 122.401 122.401 120.320 2.081 RESID 390 (M): HA 3.944 3.944 3.907 0.037 RESID 390 (M): C 177.716 177.716 177.288 0.428 RESID 390 (M): CA 59.547 59.547 58.957 0.590 RESID 390 (M): CB 33.315 33.315 32.368 0.947 RESID 390 (M): H 8.229 8.229 7.852 0.377 RESID 391 (S): N 114.652 114.652 114.834 -0.182 RESID 391 (S): HA 3.771 3.771 3.651 0.120 RESID 391 (S): C 176.449 176.449 176.255 0.194 RESID 391 (S): CA 61.554 61.554 61.152 0.402 RESID 391 (S): CB 62.278 62.278 62.683 -0.405 RESID 391 (S): H 8.829 8.829 8.302 0.527 RESID 392 (R): N 122.213 122.213 120.242 1.971 RESID 392 (R): HA 3.945 3.945 3.824 0.121 RESID 392 (R): C 178.600 178.600 178.334 0.266 RESID 392 (R): CA 59.571 59.571 58.651 0.920 RESID 392 (R): CB 29.914 29.914 29.396 0.518 RESID 392 (R): H 7.413 7.413 7.767 -0.354 RESID 393 (A): N 122.327 122.327 121.799 0.528 RESID 393 (A): HA 4.157 4.157 3.718 0.439 RESID 393 (A): C 180.147 180.147 179.170 0.977 RESID 393 (A): CA 54.749 54.749 54.556 0.194 RESID 393 (A): CB 18.529 18.529 17.884 0.645 RESID 393 (A): H 7.256 7.256 7.267 -0.011 RESID 394 (L): N 117.582 117.582 118.112 -0.530 RESID 394 (L): HA 3.769 3.769 3.500 0.269 RESID 394 (L): C 178.139 178.139 178.614 -0.475 RESID 394 (L): CA 58.012 58.012 57.263 0.749 RESID 394 (L): CB 41.396 41.396 41.169 0.227 RESID 394 (L): H 7.768 7.768 7.488 0.280 RESID 395 (R): N 116.204 116.204 116.709 -0.505 RESID 395 (R): HA 3.445 3.445 3.270 0.175 RESID 395 (R): C 179.423 179.423 179.344 0.079 RESID 395 (R): CA 58.829 58.829 58.415 0.414 RESID 395 (R): CB 29.776 29.776 29.260 0.516 RESID 395 (R): H 7.595 7.595 8.202 -0.607 RESID 396 (H): N 118.573 118.573 120.739 -2.166 RESID 396 (H): HA 4.401 4.401 4.378 0.023 RESID 396 (H): C 177.218 177.218 177.479 -0.261 RESID 396 (H): CA 58.821 58.821 58.996 -0.175 RESID 396 (H): CB 29.753 29.753 29.709 0.044 RESID 396 (H): H 7.362 7.362 7.565 -0.203 RESID 397 (Y): N 115.773 115.773 119.210 -3.437 RESID 397 (Y): HA 4.259 4.259 4.105 0.154 RESID 397 (Y): C 178.802 178.802 178.244 0.558 RESID 397 (Y): CA 60.329 60.329 59.620 0.709 RESID 397 (Y): CB 37.379 37.379 36.751 0.628 RESID 397 (Y): H 7.568 7.568 7.784 -0.216 RESID 398 (Y): N 121.825 121.825 118.626 3.199 RESID 398 (Y): HA 5.413 5.413 4.884 0.529 RESID 398 (Y): C 181.169 181.169 178.846 2.323 RESID 398 (Y): CA 57.775 57.775 59.149 -1.374 RESID 398 (Y): CB 36.972 36.972 37.178 -0.206 RESID 398 (Y): H 8.116 8.116 7.659 0.457 RESID 399 (K): N 120.934 120.934 119.198 1.736 RESID 399 (K): HA 4.127 4.127 4.143 -0.016 RESID 399 (K): C 177.928 177.928 178.104 -0.176 RESID 399 (K): CA 58.912 58.912 59.060 -0.148 RESID 399 (K): CB 32.188 32.188 31.998 0.189 RESID 399 (K): H 7.771 7.771 8.013 -0.242 RESID 400 (L): N 116.022 116.022 117.204 -1.182 RESID 400 (L): HA 4.291 4.291 4.301 -0.010 RESID 400 (L): C 175.827 175.827 176.155 -0.328 RESID 400 (L): CA 54.675 54.675 54.322 0.353 RESID 400 (L): CB 43.081 43.081 40.887 2.194 RESID 400 (L): H 7.144 7.144 7.349 -0.205 RESID 401 (N): N 115.201 115.201 114.811 0.390 RESID 401 (N): HA 4.352 4.352 4.398 -0.046 RESID 401 (N): C 173.517 173.517 174.714 -1.197 RESID 401 (N): CA 54.602 54.602 55.129 -0.527 RESID 401 (N): CB 37.381 37.381 37.283 0.098 RESID 401 (N): H 8.047 8.047 7.748 0.299 RESID 402 (I): N 113.907 113.907 115.607 -1.700 RESID 402 (I): HA 4.059 4.059 3.969 0.090 RESID 402 (I): C 176.279 176.279 175.678 0.601 RESID 402 (I): CA 63.797 63.797 62.921 0.876 RESID 402 (I): CB 40.395 40.395 39.516 0.879 RESID 402 (I): H 7.986 7.986 8.387 -0.401 RESID 403 (I): N 116.766 116.766 115.765 1.001 RESID 403 (I): HA 5.042 5.042 4.704 0.338 RESID 403 (I): C 173.945 173.945 174.148 -0.203 RESID 403 (I): CA 59.247 59.247 59.317 -0.070 RESID 403 (I): CB 43.414 43.414 42.212 1.202 RESID 403 (I): H 7.042 7.042 7.233 -0.191 RESID 404 (R): N 123.256 123.256 122.360 0.896 RESID 404 (R): HA 4.751 4.751 4.578 0.173 RESID 404 (R): C 174.757 174.757 173.686 1.071 RESID 404 (R): CA 54.274 54.274 54.538 -0.264 RESID 404 (R): CB 34.492 34.492 33.804 0.688 RESID 404 (R): H 8.931 8.931 9.302 -0.371 RESID 405 (K): N 125.627 125.627 122.483 3.144 RESID 405 (K): HA 4.076 4.076 4.377 -0.301 RESID 405 (K): C 176.481 176.481 176.223 0.258 RESID 405 (K): CA 56.446 56.446 54.123 2.323 RESID 405 (K): CB 32.758 32.758 33.284 -0.526 RESID 405 (K): H 8.294 8.294 8.130 0.164 RESID 406 (E): N 128.187 128.187 126.249 1.938 RESID 406 (E): HA 4.447 4.447 4.473 -0.026 RESID 406 (E): C 174.401 174.401 175.054 -0.653 RESID 406 (E): CA 53.751 53.751 53.449 0.302 RESID 406 (E): CB 29.951 29.951 28.121 1.830 RESID 406 (E): H 8.016 8.016 8.113 -0.097 RESID 407 (P): HA 4.288 4.288 4.346 -0.058 RESID 407 (P): C 177.654 177.654 177.020 0.634 RESID 407 (P): CA 63.433 63.433 63.027 0.406 RESID 407 (P): CB 32.152 32.152 31.003 1.149 RESID 408 (G): N 109.679 109.679 113.609 -3.930 RESID 408 (G): C 173.976 173.976 174.436 -0.460 RESID 408 (G): CA 45.539 45.539 44.856 0.683 RESID 408 (G): H 8.514 8.514 8.586 -0.072 RESID 409 (Q): N 116.897 116.897 119.647 -2.750 RESID 409 (Q): HA 4.489 4.489 4.466 0.023 RESID 409 (Q): C 175.371 175.371 175.016 0.355 RESID 409 (Q): CA 54.472 54.472 55.226 -0.754 RESID 409 (Q): CB 31.301 31.301 29.720 1.581 RESID 409 (Q): H 7.572 7.572 8.379 -0.807 RESID 410 (R): N 120.458 120.458 118.143 2.315 RESID 410 (R): HA 4.275 4.275 4.384 -0.109 RESID 410 (R): C 176.227 176.227 177.270 -1.043 RESID 410 (R): CA 56.891 56.891 57.164 -0.273 RESID 410 (R): CB 31.475 31.475 30.238 1.237 RESID 410 (R): H 8.254 8.254 8.332 -0.078 RESID 411 (L): N 119.424 119.424 121.491 -2.067 RESID 411 (L): HA 4.048 4.048 4.544 -0.496 RESID 411 (L): C 173.277 173.277 174.952 -1.675 RESID 411 (L): CA 55.111 55.111 53.458 1.653 RESID 411 (L): CB 40.298 40.298 41.473 -1.175 RESID 411 (L): H 8.467 8.467 8.068 0.399 RESID 412 (L): N 119.126 119.126 122.072 -2.946 RESID 412 (L): HA 5.036 5.036 4.681 0.355 RESID 412 (L): C 175.323 175.323 174.655 0.668 RESID 412 (L): CA 53.175 53.175 53.588 -0.413 RESID 412 (L): CB 45.482 45.482 42.663 2.819 RESID 412 (L): H 6.769 6.769 7.223 -0.454 RESID 413 (F): N 122.107 122.107 124.214 -2.107 RESID 413 (F): HA 4.848 4.848 4.887 -0.039 RESID 413 (F): C 172.764 172.764 173.635 -0.871 RESID 413 (F): CA 55.848 55.848 56.184 -0.336 RESID 413 (F): CB 44.675 44.675 42.876 1.799 RESID 413 (F): H 8.648 8.648 9.064 -0.416 RESID 414 (R): N 119.466 119.466 122.036 -2.570 RESID 414 (R): HA 5.578 5.578 5.167 0.411 RESID 414 (R): C 177.476 177.476 175.186 2.290 RESID 414 (R): CA 54.198 54.198 54.298 -0.100 RESID 414 (R): CB 36.128 36.128 33.165 2.963 RESID 414 (R): H 9.117 9.117 8.975 0.142 RESID 415 (F): N 124.357 124.357 127.320 -2.963 RESID 415 (F): HA 5.037 5.037 4.735 0.302 RESID 415 (F): C 176.084 176.084 176.015 0.069 RESID 415 (F): CA 59.719 59.719 60.391 -0.671 RESID 415 (F): CB 40.812 40.812 39.151 1.661 RESID 415 (F): H 8.984 8.984 9.439 -0.455 RESID 416 (M): N 121.301 121.301 122.798 -1.497 RESID 416 (M): HA 4.670 4.670 4.241 0.429 RESID 416 (M): C 176.543 176.543 176.587 -0.044 RESID 416 (M): CA 54.863 54.863 57.346 -2.483 RESID 416 (M): CB 31.711 31.711 32.529 -0.818 RESID 416 (M): H 8.671 8.671 8.552 0.119 RESID 417 (K): N 117.759 117.759 115.852 1.907 RESID 417 (K): HA 4.856 4.856 4.622 0.234 RESID 417 (K): C 175.445 175.445 175.025 0.420 RESID 417 (K): CA 54.550 54.550 54.695 -0.145 RESID 417 (K): CB 37.828 37.828 36.152 1.676 RESID 417 (K): H 7.656 7.656 7.611 0.045 RESID 418 (T): N 112.506 112.506 111.142 1.364 RESID 418 (T): HA 4.372 4.372 4.969 -0.597 RESID 418 (T): C 173.594 173.594 173.982 -0.388 RESID 418 (T): CA 59.640 59.640 58.513 1.127 RESID 418 (T): CB 68.065 68.065 69.723 -1.658 RESID 418 (T): H 8.685 8.685 8.237 0.448 RESID 419 (P): HA 3.748 3.748 3.934 -0.186 RESID 419 (P): C 177.219 177.219 178.469 -1.250 RESID 419 (P): CA 65.592 65.592 66.360 -0.768 RESID 419 (P): CB 31.739 31.739 31.793 -0.054 RESID 420 (D): N 114.631 114.631 115.157 -0.526 RESID 420 (D): HA 4.265 4.265 4.385 -0.120 RESID 420 (D): C 177.962 177.962 177.301 0.661 RESID 420 (D): CA 56.371 56.371 56.794 -0.423 RESID 420 (D): CB 40.662 40.662 40.732 -0.070 RESID 420 (D): H 7.962 7.962 8.463 -0.501 RESID 421 (E): N 119.501 119.501 117.543 1.958 RESID 421 (E): HA 4.043 4.043 4.105 -0.062 RESID 421 (E): C 178.599 178.599 178.984 -0.385 RESID 421 (E): CA 58.113 58.113 58.355 -0.242 RESID 421 (E): CB 30.721 30.721 30.057 0.664 RESID 421 (E): H 7.661 7.661 7.730 -0.069 RESID 422 (I): N 120.594 120.594 120.335 0.259 RESID 422 (I): HA 3.641 3.641 3.719 -0.078 RESID 422 (I): C 177.752 177.752 177.693 0.059 RESID 422 (I): CA 62.931 62.931 65.251 -2.320 RESID 422 (I): CB 38.185 38.185 37.916 0.269 RESID 422 (I): H 7.861 7.861 8.280 -0.419 RESID 423 (M): N 119.187 119.187 116.687 2.500 RESID 423 (M): HA 4.391 4.391 4.403 -0.012 RESID 423 (M): C 176.982 176.982 177.118 -0.136 RESID 423 (M): CA 56.491 56.491 56.688 -0.197 RESID 423 (M): CB 32.584 32.584 31.855 0.729 RESID 423 (M): H 8.158 8.158 8.340 -0.182 RESID 424 (S): N 114.933 114.933 114.549 0.384 RESID 424 (S): HA 4.394 4.394 4.294 0.100 RESID 424 (S): C 175.238 175.238 175.480 -0.242 RESID 424 (S): CA 59.423 59.423 60.285 -0.862 RESID 424 (S): CB 63.695 63.695 63.621 0.074 RESID 424 (S): H 7.854 7.854 7.523 0.331 RESID 425 (G): N 110.045 110.045 108.804 1.241 RESID 425 (G): C 174.194 174.194 175.247 -1.053 RESID 425 (G): CA 45.432 45.432 45.258 0.174 RESID 425 (G): H 8.061 8.061 7.569 0.492 RESID 426 (R): N 119.987 119.987 121.499 -1.512 RESID 426 (R): HA 4.475 4.475 4.089 0.386 RESID 426 (R): C 177.308 177.308 177.462 -0.154 RESID 426 (R): CA 56.195 56.195 58.446 -2.251 RESID 426 (R): CB 30.354 30.354 30.247 0.107 RESID 426 (R): H 8.092 8.092 7.901 0.191 RESID 427 (T): N 114.398 114.398 111.667 2.731 RESID 427 (T): HA 4.298 4.298 4.577 -0.279 RESID 427 (T): C 174.913 174.913 174.844 0.069 RESID 427 (T): CA 62.673 62.673 60.647 2.026 RESID 427 (T): CB 69.473 69.473 68.873 0.600 RESID 427 (T): H 8.319 8.319 7.627 0.692 RESID 428 (D): N 121.983 121.983 122.734 -0.751 RESID 428 (D): HA 4.508 4.508 4.535 -0.027 RESID 428 (D): C 176.956 176.956 177.398 -0.442 RESID 428 (D): CA 55.433 55.433 57.179 -1.746 RESID 428 (D): CB 40.746 40.746 41.049 -0.303 RESID 428 (D): H 8.488 8.488 7.735 0.753 RESID 429 (R): N 119.821 119.821 118.397 1.424 RESID 429 (R): HA 4.277 4.277 4.251 0.026 RESID 429 (R): C 177.078 177.078 178.897 -1.819 RESID 429 (R): CA 56.984 56.984 58.380 -1.396 RESID 429 (R): CB 30.224 30.224 30.330 -0.106 RESID 429 (R): H 8.088 8.088 8.029 0.059 RESID 430 (L): N 120.887 120.887 121.246 -0.359 RESID 430 (L): HA 4.176 4.176 4.237 -0.061 RESID 430 (L): C 177.732 177.732 178.685 -0.953 RESID 430 (L): CA 56.324 56.324 58.010 -1.686 RESID 430 (L): CB 42.262 42.262 41.963 0.299 RESID 430 (L): H 7.945 7.945 8.231 -0.286 RESID 431 (E): N 119.799 119.799 118.002 1.797 RESID 431 (E): HA 4.082 4.082 3.956 0.126 RESID 431 (E): C 177.281 177.281 178.684 -1.403 RESID 431 (E): CA 58.011 58.011 59.629 -1.618 RESID 431 (E): CB 30.191 30.191 29.501 0.690 RESID 431 (E): H 8.268 8.268 8.011 0.257 RESID 432 (H): N 118.048 118.048 116.722 1.326 RESID 432 (H): HA 4.584 4.584 4.446 0.138 RESID 432 (H): C 175.678 175.678 177.607 -1.929 RESID 432 (H): CA 56.571 56.571 58.742 -2.171 RESID 432 (H): CB 29.352 29.352 29.856 -0.504 RESID 432 (H): H 8.166 8.166 8.340 -0.174 RESID 433 (L): N 122.228 122.228 117.705 4.523 RESID 433 (L): HA 4.176 4.176 4.152 0.024 RESID 433 (L): C 177.904 177.904 178.685 -0.781 RESID 433 (L): CA 56.237 56.237 57.040 -0.803 RESID 433 (L): CB 42.305 42.305 41.943 0.362 RESID 433 (L): H 8.072 8.072 7.513 0.559 RESID 434 (E): N 119.413 119.413 117.440 1.973 RESID 434 (E): HA 4.309 4.309 4.403 -0.094 RESID 434 (E): C 176.560 176.560 176.957 -0.397 RESID 434 (E): CA 57.098 57.098 56.008 1.090 RESID 434 (E): CB 30.301 30.301 28.987 1.314 RESID 434 (E): H 8.331 8.331 7.905 0.426 RESID 435 (S): N 115.859 115.859 113.507 2.352 RESID 435 (S): HA 4.443 4.443 4.430 0.013 RESID 435 (S): C 173.630 173.630 173.967 -0.337 RESID 435 (S): CA 58.591 58.591 59.461 -0.869 RESID 435 (S): CB 64.066 64.066 63.563 0.503 RESID 435 (S): H 7.976 7.976 7.456 0.520 N HA C CA CB H RESID 336 (L): -1.904 0.048 1.161 -0.619 1.640 0.361 RESID 337 (L): ----- 0.596 -0.373 0.089 -1.600 ----- RESID 338 (W): -1.847 -0.472 -2.468 0.341 0.231 0.230 RESID 339 (D): ----- -0.539 -0.466 -0.649 1.429 ----- RESID 340 (Y): 0.330 -0.162 -0.520 1.151 0.930 0.126 RESID 341 (V): -2.968 -0.120 -0.272 0.750 0.069 0.639 RESID 342 (Y): -0.425 -0.231 0.808 0.793 0.792 0.010 RESID 343 (Q): -0.061 -0.282 1.940 0.311 -0.212 0.505 RESID 344 (L): 2.276 -0.217 1.310 1.451 0.266 0.548 RESID 345 (L): -0.808 -0.329 -1.101 0.030 0.661 -0.375 RESID 346 (S): -0.574 -0.010 -2.618 -1.530 0.185 -0.434 RESID 347 (D): 1.119 0.105 -1.317 -1.306 0.385 -0.436 RESID 348 (S): -2.304 0.093 0.125 0.359 0.120 -0.074 RESID 349 (R): 0.655 0.172 1.510 0.598 0.798 0.980 RESID 350 (Y): -0.827 0.241 1.424 1.867 -0.922 0.887 RESID 351 (E): 0.189 -0.002 -1.024 1.197 0.965 -0.349 RESID 352 (N): -1.282 -0.058 -1.468 -0.831 -1.584 0.714 RESID 353 (F): -0.086 -0.012 0.556 1.552 0.471 0.867 RESID 354 (I): 2.225 0.072 -2.643 -0.901 -1.234 -0.155 RESID 355 (R): 0.337 0.106 1.058 -0.588 0.108 -0.239 RESID 356 (W): -1.549 0.025 -0.298 0.097 0.838 0.123 RESID 357 (E): 1.497 0.149 0.290 -0.630 0.402 0.479 RESID 358 (D): -5.042 -0.151 0.485 -0.007 -0.086 -0.582 RESID 359 (K): 2.968 0.517 1.135 1.294 0.625 0.619 RESID 360 (E): 1.969 -0.108 -0.520 0.721 -0.019 0.060 RESID 361 (S): -2.324 0.097 -2.238 -1.321 0.360 -1.100 RESID 362 (K): -1.030 -0.022 0.274 0.291 -0.218 -0.006 RESID 363 (I): -1.433 0.487 0.991 -0.559 1.075 0.197 RESID 364 (F): 2.081 -0.120 -2.600 -0.363 0.948 0.496 RESID 365 (R): -1.664 0.331 0.851 -0.225 3.534 0.118 RESID 366 (I): -2.424 0.062 -1.709 0.102 0.121 -0.399 RESID 367 (V): 1.307 -0.290 -0.352 -0.013 0.396 -0.593 RESID 368 (D): -2.599 0.154 -1.325 -0.920 -0.681 -0.749 RESID 369 (P): ----- -0.321 -0.505 0.524 -0.713 ----- RESID 370 (N): -2.140 0.108 0.830 0.000 -0.119 0.050 RESID 371 (G): 3.509 ----- 0.341 1.570 ----- -0.524 RESID 372 (L): 0.544 -0.181 -0.897 0.829 0.819 1.170 RESID 373 (A): -1.543 0.235 -0.003 0.139 -0.495 -0.586 RESID 374 (R): -0.926 0.004 1.144 0.298 0.252 -0.080 RESID 375 (L): 0.100 -0.187 1.251 0.519 0.234 0.332 RESID 376 (W): 0.272 0.447 -0.760 -0.291 0.676 -0.026 RESID 377 (G): -0.180 ----- 0.079 1.077 ----- 0.055 RESID 378 (N): -0.734 0.037 0.600 -0.109 -0.281 0.135 RESID 379 (H): 2.395 -0.133 -0.239 0.807 -0.276 0.065 RESID 380 (K): -0.704 -0.135 0.192 -1.377 -1.651 -0.070 RESID 381 (N): 2.487 -0.005 0.426 -0.126 0.177 0.069 RESID 382 (R): -1.052 -0.053 0.426 0.237 -0.227 0.333 RESID 383 (T): -3.575 0.007 -1.028 -2.509 0.738 -0.248 RESID 384 (N): -1.451 -0.144 1.119 0.200 0.020 -0.025 RESID 385 (M): -1.861 -0.079 0.745 1.582 -2.977 0.548 RESID 386 (T): -3.995 0.066 0.682 -0.378 0.294 -1.115 RESID 387 (Y): 1.099 -0.073 0.261 0.747 -1.597 0.811 RESID 388 (E): 1.462 0.043 0.481 0.503 -0.009 0.507 RESID 389 (K): 0.614 -0.016 0.902 1.069 1.271 0.210 RESID 390 (M): 2.081 0.037 0.428 0.590 0.947 0.377 RESID 391 (S): -0.182 0.120 0.194 0.402 -0.405 0.527 RESID 392 (R): 1.971 0.121 0.266 0.920 0.518 -0.354 RESID 393 (A): 0.528 0.439 0.977 0.194 0.645 -0.011 RESID 394 (L): -0.530 0.269 -0.475 0.749 0.227 0.280 RESID 395 (R): -0.505 0.175 0.079 0.414 0.516 -0.607 RESID 396 (H): -2.166 0.023 -0.261 -0.175 0.044 -0.203 RESID 397 (Y): -3.437 0.154 0.558 0.709 0.628 -0.216 RESID 398 (Y): 3.199 0.529 2.323 -1.374 -0.206 0.457 RESID 399 (K): 1.736 -0.016 -0.176 -0.148 0.189 -0.242 RESID 400 (L): -1.182 -0.010 -0.328 0.353 2.194 -0.205 RESID 401 (N): 0.390 -0.046 -1.197 -0.527 0.098 0.299 RESID 402 (I): -1.700 0.090 0.601 0.876 0.879 -0.401 RESID 403 (I): 1.001 0.338 -0.203 -0.070 1.202 -0.191 RESID 404 (R): 0.896 0.173 1.071 -0.264 0.688 -0.371 RESID 405 (K): 3.144 -0.301 0.258 2.323 -0.526 0.164 RESID 406 (E): 1.938 -0.026 -0.653 0.302 1.830 -0.097 RESID 407 (P): ----- -0.058 0.634 0.406 1.149 ----- RESID 408 (G): -3.930 ----- -0.460 0.683 ----- -0.072 RESID 409 (Q): -2.750 0.023 0.355 -0.754 1.581 -0.807 RESID 410 (R): 2.315 -0.109 -1.043 -0.273 1.237 -0.078 RESID 411 (L): -2.067 -0.496 -1.675 1.653 -1.175 0.399 RESID 412 (L): -2.946 0.355 0.668 -0.413 2.819 -0.454 RESID 413 (F): -2.107 -0.039 -0.871 -0.336 1.799 -0.416 RESID 414 (R): -2.570 0.411 2.290 -0.100 2.963 0.142 RESID 415 (F): -2.963 0.302 0.069 -0.671 1.661 -0.455 RESID 416 (M): -1.497 0.429 -0.044 -2.483 -0.818 0.119 RESID 417 (K): 1.907 0.234 0.420 -0.145 1.676 0.045 RESID 418 (T): 1.364 -0.597 -0.388 1.127 -1.658 0.448 RESID 419 (P): ----- -0.186 -1.250 -0.768 -0.054 ----- RESID 420 (D): -0.526 -0.120 0.661 -0.423 -0.070 -0.501 RESID 421 (E): 1.958 -0.062 -0.385 -0.242 0.664 -0.069 RESID 422 (I): 0.259 -0.078 0.059 -2.320 0.269 -0.419 RESID 423 (M): 2.500 -0.012 -0.136 -0.197 0.729 -0.182 RESID 424 (S): 0.384 0.100 -0.242 -0.862 0.074 0.331 RESID 425 (G): 1.241 ----- -1.053 0.174 ----- 0.492 RESID 426 (R): -1.512 0.386 -0.154 -2.251 0.107 0.191 RESID 427 (T): 2.731 -0.279 0.069 2.026 0.600 0.692 RESID 428 (D): -0.751 -0.027 -0.442 -1.746 -0.303 0.753 RESID 429 (R): 1.424 0.026 -1.819 -1.396 -0.106 0.059 RESID 430 (L): -0.359 -0.061 -0.953 -1.686 0.299 -0.286 RESID 431 (E): 1.797 0.126 -1.403 -1.618 0.690 0.257 RESID 432 (H): 1.326 0.138 -1.929 -2.171 -0.504 -0.174 RESID 433 (L): 4.523 0.024 -0.781 -0.803 0.362 0.559 RESID 434 (E): 1.973 -0.094 -0.397 1.090 1.314 0.426 RESID 435 (S): 2.352 0.013 -0.337 -0.869 0.503 0.520 DATA CS_STAT_INFO N RMS: 1.961 ppm Count: 96 Average Difference: 0.087 +/- 1.969 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 105 Average Difference: -0.056 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 101 Average Difference: 0.105 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 101 Average Difference: 0.017 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 97 Average Difference: -0.338 +/- 0.993 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 96 Average Difference: -0.060 +/- 0.461 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 119.770 3.761 RESID 335 (R): HA 4.411 4.411 4.992 -0.581 RESID 335 (R): C 176.473 176.473 176.385 0.088 RESID 335 (R): CA 56.571 56.571 54.244 2.327 RESID 335 (R): CB 31.352 31.352 31.106 0.246 RESID 335 (R): H 9.347 9.347 8.401 0.946 RESID 336 (L): N 121.545 121.545 123.302 -1.757 RESID 336 (L): HA 4.293 4.293 4.335 -0.042 RESID 336 (L): C 178.837 178.837 177.486 1.351 RESID 336 (L): CA 54.652 54.652 55.132 -0.480 RESID 336 (L): CB 43.365 43.365 42.135 1.230 RESID 336 (L): H 8.556 8.556 8.274 0.282 RESID 337 (L): HA 3.441 3.441 3.163 0.278 RESID 337 (L): C 177.908 177.908 178.442 -0.534 RESID 337 (L): CA 58.771 58.771 58.710 0.061 RESID 337 (L): CB 40.192 40.192 41.908 -1.716 RESID 338 (W): N 114.624 114.624 116.901 -2.277 RESID 338 (W): HA 3.785 3.785 4.372 -0.587 RESID 338 (W): C 175.318 175.318 177.725 -2.407 RESID 338 (W): CA 59.891 59.891 59.892 -0.001 RESID 338 (W): CB 28.359 28.359 28.293 0.066 RESID 338 (W): H 7.515 7.515 7.350 0.165 RESID 339 (D): HA 3.813 3.813 4.270 -0.457 RESID 339 (D): C 177.355 177.355 177.739 -0.384 RESID 339 (D): CA 56.291 56.291 56.175 0.116 RESID 339 (D): CB 41.591 41.591 40.003 1.588 RESID 340 (Y): N 120.906 120.906 120.441 0.465 RESID 340 (Y): HA 3.897 3.897 4.126 -0.229 RESID 340 (Y): C 177.011 177.011 177.352 -0.341 RESID 340 (Y): CA 61.913 61.913 60.860 1.053 RESID 340 (Y): CB 39.482 39.482 38.797 0.685 RESID 340 (Y): H 8.005 8.005 7.895 0.110 RESID 341 (V): N 115.016 115.016 118.208 -3.192 RESID 341 (V): HA 2.992 2.992 3.141 -0.149 RESID 341 (V): C 176.751 176.751 177.075 -0.324 RESID 341 (V): CA 66.910 66.910 66.380 0.530 RESID 341 (V): CB 30.968 30.968 30.938 0.030 RESID 341 (V): H 8.287 8.287 7.877 0.410 RESID 342 (Y): N 119.030 119.030 119.757 -0.727 RESID 342 (Y): HA 3.641 3.641 3.921 -0.280 RESID 342 (Y): C 178.659 178.659 177.884 0.775 RESID 342 (Y): CA 63.010 63.010 62.428 0.582 RESID 342 (Y): CB 38.212 38.212 37.615 0.597 RESID 342 (Y): H 7.673 7.673 7.979 -0.306 RESID 343 (Q): N 119.113 119.113 118.852 0.261 RESID 343 (Q): HA 3.828 3.828 4.112 -0.284 RESID 343 (Q): C 179.955 179.955 177.643 2.312 RESID 343 (Q): CA 58.871 58.871 58.347 0.524 RESID 343 (Q): CB 27.514 27.514 27.838 -0.324 RESID 343 (Q): H 8.161 8.161 7.580 0.581 RESID 344 (L): N 121.401 121.401 119.165 2.236 RESID 344 (L): HA 3.611 3.611 4.030 -0.419 RESID 344 (L): C 179.789 179.789 179.645 0.144 RESID 344 (L): CA 58.043 58.043 56.894 1.149 RESID 344 (L): CB 41.598 41.598 41.545 0.052 RESID 344 (L): H 7.825 7.825 7.426 0.399 RESID 345 (L): N 116.853 116.853 119.077 -2.224 RESID 345 (L): HA 3.504 3.504 3.845 -0.341 RESID 345 (L): C 178.149 178.149 178.699 -0.550 RESID 345 (L): CA 56.473 56.473 56.275 0.198 RESID 345 (L): CB 41.322 41.322 39.999 1.323 RESID 345 (L): H 7.503 7.503 8.436 -0.933 RESID 346 (S): N 112.491 112.491 111.599 0.892 RESID 346 (S): HA 4.522 4.522 4.596 -0.074 RESID 346 (S): C 172.441 172.441 174.260 -1.819 RESID 346 (S): CA 58.859 58.859 59.188 -0.329 RESID 346 (S): CB 63.987 63.987 64.037 -0.050 RESID 346 (S): H 7.277 7.277 7.525 -0.248 RESID 347 (D): N 122.161 122.161 120.359 1.802 RESID 347 (D): HA 4.966 4.966 4.840 0.126 RESID 347 (D): C 175.692 175.692 176.166 -0.474 RESID 347 (D): CA 52.805 52.805 53.272 -0.467 RESID 347 (D): CB 43.392 43.392 43.222 0.170 RESID 347 (D): H 7.345 7.345 7.490 -0.145 RESID 348 (S): N 120.164 120.164 121.981 -1.817 RESID 348 (S): HA 4.356 4.356 4.283 0.073 RESID 348 (S): C 176.200 176.200 176.232 -0.032 RESID 348 (S): CA 61.207 61.207 59.770 1.437 RESID 348 (S): CB 63.226 63.226 63.253 -0.027 RESID 348 (S): H 8.686 8.686 8.908 -0.222 RESID 349 (R): N 122.701 122.701 122.006 0.695 RESID 349 (R): HA 4.105 4.105 3.977 0.128 RESID 349 (R): C 178.120 178.120 176.927 1.193 RESID 349 (R): CA 58.604 58.604 58.107 0.497 RESID 349 (R): CB 29.854 29.854 29.512 0.342 RESID 349 (R): H 8.597 8.597 8.436 0.161 RESID 350 (Y): N 116.257 116.257 116.895 -0.638 RESID 350 (Y): HA 4.884 4.884 4.611 0.273 RESID 350 (Y): C 176.977 176.977 175.236 1.741 RESID 350 (Y): CA 58.758 58.758 56.469 2.289 RESID 350 (Y): CB 37.602 37.602 38.700 -1.098 RESID 350 (Y): H 8.285 8.285 7.427 0.858 RESID 351 (E): N 120.807 120.807 120.359 0.448 RESID 351 (E): HA 4.454 4.454 4.440 0.014 RESID 351 (E): C 176.277 176.277 177.130 -0.853 RESID 351 (E): CA 59.135 59.135 58.192 0.943 RESID 351 (E): CB 29.674 29.674 29.047 0.627 RESID 351 (E): H 7.527 7.527 7.579 -0.052 RESID 352 (N): N 114.501 114.501 115.758 -1.257 RESID 352 (N): HA 4.471 4.471 4.526 -0.055 RESID 352 (N): C 174.426 174.426 175.793 -1.367 RESID 352 (N): CA 54.002 54.002 54.531 -0.529 RESID 352 (N): CB 36.943 36.943 38.571 -1.628 RESID 352 (N): H 8.647 8.647 7.943 0.704 RESID 353 (F): N 115.528 115.528 115.771 -0.243 RESID 353 (F): HA 4.751 4.751 4.738 0.013 RESID 353 (F): C 176.374 176.374 175.760 0.614 RESID 353 (F): CA 59.617 59.617 58.058 1.559 RESID 353 (F): CB 41.431 41.431 40.927 0.504 RESID 353 (F): H 8.578 8.578 7.656 0.922 RESID 354 (I): N 120.520 120.520 118.459 2.061 RESID 354 (I): HA 5.063 5.063 4.957 0.106 RESID 354 (I): C 170.331 170.331 172.887 -2.556 RESID 354 (I): CA 59.835 59.835 60.700 -0.865 RESID 354 (I): CB 40.605 40.605 41.780 -1.175 RESID 354 (I): H 8.436 8.436 8.509 -0.073 RESID 355 (R): N 121.401 121.401 121.361 0.040 RESID 355 (R): HA 4.916 4.916 4.791 0.125 RESID 355 (R): C 175.099 175.099 173.919 1.180 RESID 355 (R): CA 54.461 54.461 54.865 -0.404 RESID 355 (R): CB 33.662 33.662 33.735 -0.073 RESID 355 (R): H 8.668 8.668 9.057 -0.389 RESID 356 (W): N 122.022 122.022 123.326 -1.304 RESID 356 (W): HA 4.894 4.894 4.904 -0.010 RESID 356 (W): C 176.606 176.606 176.873 -0.267 RESID 356 (W): CA 57.835 57.835 57.646 0.189 RESID 356 (W): CB 30.564 30.564 29.614 0.950 RESID 356 (W): H 9.149 9.149 8.929 0.220 RESID 357 (E): N 125.415 125.415 124.412 1.003 RESID 357 (E): HA 4.686 4.686 4.467 0.219 RESID 357 (E): C 176.709 176.709 176.861 -0.152 RESID 357 (E): CA 56.939 56.939 58.131 -1.192 RESID 357 (E): CB 31.545 31.545 30.835 0.710 RESID 357 (E): H 9.524 9.524 8.988 0.536 RESID 358 (D): N 116.214 116.214 121.171 -4.957 RESID 358 (D): HA 4.759 4.759 4.948 -0.189 RESID 358 (D): C 176.124 176.124 175.965 0.159 RESID 358 (D): CA 53.481 53.481 53.358 0.123 RESID 358 (D): CB 41.921 41.921 41.696 0.225 RESID 358 (D): H 7.828 7.828 8.470 -0.642 RESID 359 (K): N 127.750 127.750 124.771 2.979 RESID 359 (K): HA 3.162 3.162 2.993 0.169 RESID 359 (K): C 178.683 178.683 177.774 0.909 RESID 359 (K): CA 60.173 60.173 59.432 0.741 RESID 359 (K): CB 32.728 32.728 32.001 0.727 RESID 359 (K): H 9.221 9.221 8.755 0.466 RESID 360 (E): N 119.608 119.608 116.076 3.532 RESID 360 (E): HA 3.923 3.923 4.030 -0.107 RESID 360 (E): C 178.598 178.598 177.585 1.013 RESID 360 (E): CA 59.512 59.512 58.164 1.348 RESID 360 (E): CB 29.188 29.188 29.444 -0.256 RESID 360 (E): H 8.343 8.343 8.647 -0.304 RESID 361 (S): N 113.313 113.313 114.087 -0.774 RESID 361 (S): HA 4.485 4.485 4.570 -0.085 RESID 361 (S): C 172.284 172.284 173.753 -1.469 RESID 361 (S): CA 58.745 58.745 57.557 1.188 RESID 361 (S): CB 63.728 63.728 63.472 0.256 RESID 361 (S): H 7.466 7.466 7.621 -0.155 RESID 362 (K): N 115.197 115.197 118.479 -3.282 RESID 362 (K): HA 3.894 3.894 3.866 0.028 RESID 362 (K): C 175.489 175.489 174.822 0.667 RESID 362 (K): CA 57.641 57.641 57.356 0.285 RESID 362 (K): CB 29.811 29.811 30.051 -0.240 RESID 362 (K): H 7.741 7.741 7.804 -0.063 RESID 363 (I): N 118.359 118.359 119.360 -1.001 RESID 363 (I): HA 5.356 5.356 4.747 0.609 RESID 363 (I): C 177.019 177.019 175.441 1.578 RESID 363 (I): CA 60.455 60.455 60.846 -0.391 RESID 363 (I): CB 40.081 40.081 39.419 0.662 RESID 363 (I): H 8.268 8.268 8.194 0.074 RESID 364 (F): N 128.287 128.287 126.066 2.221 RESID 364 (F): HA 5.576 5.576 5.764 -0.188 RESID 364 (F): C 170.447 170.447 172.981 -2.534 RESID 364 (F): CA 55.128 55.128 54.993 0.135 RESID 364 (F): CB 44.010 44.010 42.949 1.061 RESID 364 (F): H 9.962 9.962 9.281 0.681 RESID 365 (R): N 120.900 120.900 120.939 -0.039 RESID 365 (R): HA 5.486 5.486 5.308 0.178 RESID 365 (R): C 176.462 176.462 175.161 1.301 RESID 365 (R): CA 53.609 53.609 53.907 -0.298 RESID 365 (R): CB 36.518 36.518 34.281 2.237 RESID 365 (R): H 9.427 9.427 9.450 -0.023 RESID 366 (I): N 125.534 125.534 127.324 -1.790 RESID 366 (I): HA 4.209 4.209 4.196 0.013 RESID 366 (I): C 173.899 173.899 175.414 -1.515 RESID 366 (I): CA 63.033 63.033 62.521 0.512 RESID 366 (I): CB 37.889 37.889 38.167 -0.278 RESID 366 (I): H 8.643 8.643 9.090 -0.447 RESID 367 (V): N 129.194 129.194 127.788 1.406 RESID 367 (V): HA 3.679 3.679 3.948 -0.269 RESID 367 (V): C 175.919 175.919 175.576 0.343 RESID 367 (V): CA 64.068 64.068 64.400 -0.332 RESID 367 (V): CB 32.884 32.884 32.631 0.253 RESID 367 (V): H 7.841 7.841 8.488 -0.647 RESID 368 (D): N 114.969 114.969 117.385 -2.416 RESID 368 (D): HA 5.222 5.222 5.045 0.177 RESID 368 (D): C 173.227 173.227 174.293 -1.066 RESID 368 (D): CA 50.238 50.238 51.129 -0.891 RESID 368 (D): CB 42.181 42.181 42.440 -0.259 RESID 368 (D): H 7.316 7.316 7.896 -0.580 RESID 369 (P): HA 3.809 3.809 4.079 -0.270 RESID 369 (P): C 177.958 177.958 178.431 -0.473 RESID 369 (P): CA 65.612 65.612 64.994 0.618 RESID 369 (P): CB 31.068 31.068 31.769 -0.701 RESID 370 (N): N 115.480 115.480 117.260 -1.780 RESID 370 (N): HA 4.604 4.604 4.441 0.163 RESID 370 (N): C 178.566 178.566 177.521 1.045 RESID 370 (N): CA 56.471 56.471 56.918 -0.447 RESID 370 (N): CB 38.068 38.068 38.166 -0.098 RESID 370 (N): H 8.094 8.094 7.979 0.115 RESID 371 (G): N 111.371 111.371 108.152 3.219 RESID 371 (G): C 176.018 176.018 175.690 0.328 RESID 371 (G): CA 47.862 47.862 46.362 1.500 RESID 371 (G): H 8.632 8.632 9.120 -0.488 RESID 372 (L): N 122.901 122.901 122.074 0.827 RESID 372 (L): HA 4.035 4.035 4.179 -0.144 RESID 372 (L): C 177.704 177.704 178.603 -0.899 RESID 372 (L): CA 57.913 57.913 56.897 1.016 RESID 372 (L): CB 42.136 42.136 41.269 0.867 RESID 372 (L): H 8.876 8.876 7.835 1.041 RESID 373 (A): N 120.103 120.103 122.257 -2.154 RESID 373 (A): HA 4.462 4.462 4.131 0.331 RESID 373 (A): C 179.091 179.091 179.144 -0.053 RESID 373 (A): CA 55.441 55.441 55.332 0.109 RESID 373 (A): CB 18.098 18.098 18.535 -0.437 RESID 373 (A): H 8.062 8.062 8.511 -0.449 RESID 374 (R): N 118.071 118.071 118.573 -0.502 RESID 374 (R): HA 4.117 4.117 4.040 0.077 RESID 374 (R): C 179.414 179.414 178.168 1.246 RESID 374 (R): CA 59.297 59.297 59.230 0.067 RESID 374 (R): CB 30.069 30.069 29.718 0.351 RESID 374 (R): H 7.725 7.725 7.799 -0.074 RESID 375 (L): N 121.601 121.601 120.740 0.861 RESID 375 (L): HA 4.015 4.015 4.193 -0.178 RESID 375 (L): C 180.087 180.087 179.052 1.035 RESID 375 (L): CA 58.553 58.553 57.673 0.880 RESID 375 (L): CB 41.495 41.495 41.324 0.171 RESID 375 (L): H 7.877 7.877 7.276 0.601 RESID 376 (W): N 121.543 121.543 120.663 0.880 RESID 376 (W): HA 4.333 4.333 3.968 0.365 RESID 376 (W): C 177.572 177.572 178.553 -0.981 RESID 376 (W): CA 59.091 59.091 59.614 -0.523 RESID 376 (W): CB 30.305 30.305 29.807 0.498 RESID 376 (W): H 8.615 8.615 8.082 0.533 RESID 377 (G): N 105.532 105.532 106.149 -0.617 RESID 377 (G): C 176.057 176.057 176.031 0.026 RESID 377 (G): CA 48.035 48.035 46.895 1.140 RESID 377 (G): H 8.877 8.877 8.963 -0.086 RESID 378 (N): N 119.996 119.996 120.727 -0.731 RESID 378 (N): HA 4.403 4.403 4.442 -0.039 RESID 378 (N): C 178.112 178.112 177.427 0.685 RESID 378 (N): CA 56.229 56.229 55.850 0.379 RESID 378 (N): CB 38.272 38.272 38.354 -0.082 RESID 378 (N): H 8.176 8.176 8.323 -0.147 RESID 379 (H): N 121.459 121.459 119.354 2.105 RESID 379 (H): HA 4.129 4.129 4.366 -0.237 RESID 379 (H): C 175.858 175.858 176.710 -0.852 RESID 379 (H): CA 59.234 59.234 58.664 0.570 RESID 379 (H): CB 29.473 29.473 29.877 -0.404 RESID 379 (H): H 8.138 8.138 8.525 -0.387 RESID 380 (K): N 115.130 115.130 115.660 -0.530 RESID 380 (K): HA 3.797 3.797 3.940 -0.143 RESID 380 (K): C 175.468 175.468 175.844 -0.376 RESID 380 (K): CA 54.085 54.085 56.192 -2.107 RESID 380 (K): CB 30.887 30.887 32.761 -1.874 RESID 380 (K): H 7.552 7.552 7.535 0.017 RESID 381 (N): N 116.632 116.632 116.732 -0.100 RESID 381 (N): HA 4.264 4.264 4.268 -0.004 RESID 381 (N): C 174.332 174.332 173.782 0.550 RESID 381 (N): CA 54.189 54.189 54.049 0.140 RESID 381 (N): CB 37.343 37.343 37.728 -0.385 RESID 381 (N): H 7.715 7.715 7.791 -0.076 RESID 382 (R): N 117.701 117.701 118.623 -0.922 RESID 382 (R): HA 4.583 4.583 4.630 -0.047 RESID 382 (R): C 176.172 176.172 176.585 -0.413 RESID 382 (R): CA 54.167 54.167 53.991 0.176 RESID 382 (R): CB 31.882 31.882 30.324 1.558 RESID 382 (R): H 8.465 8.465 8.062 0.403 RESID 383 (T): N 114.338 114.338 119.334 -4.996 RESID 383 (T): HA 4.208 4.208 4.160 0.048 RESID 383 (T): C 174.496 174.496 175.192 -0.696 RESID 383 (T): CA 62.345 62.345 64.606 -2.261 RESID 383 (T): CB 69.699 69.699 68.967 0.732 RESID 383 (T): H 8.274 8.274 8.673 -0.399 RESID 384 (N): N 119.031 119.031 119.713 -0.682 RESID 384 (N): HA 4.607 4.607 4.827 -0.220 RESID 384 (N): C 174.829 174.829 173.500 1.329 RESID 384 (N): CA 53.155 53.155 52.444 0.711 RESID 384 (N): CB 37.871 37.871 37.725 0.146 RESID 384 (N): H 8.457 8.457 8.423 0.034 RESID 385 (M): N 119.922 119.922 119.556 0.366 RESID 385 (M): HA 4.558 4.558 4.632 -0.074 RESID 385 (M): C 174.921 174.921 174.610 0.311 RESID 385 (M): CA 55.271 55.271 55.988 -0.717 RESID 385 (M): CB 30.991 30.991 33.184 -2.193 RESID 385 (M): H 8.073 8.073 7.442 0.631 RESID 386 (T): N 113.771 113.771 114.283 -0.512 RESID 386 (T): HA 4.693 4.693 4.570 0.123 RESID 386 (T): C 175.459 175.459 174.236 1.223 RESID 386 (T): CA 59.043 59.043 60.530 -1.487 RESID 386 (T): CB 72.393 72.393 71.696 0.697 RESID 386 (T): H 7.076 7.076 7.763 -0.687 RESID 387 (Y): N 123.521 123.521 122.261 1.260 RESID 387 (Y): HA 4.127 4.127 4.242 -0.115 RESID 387 (Y): C 177.432 177.432 177.145 0.287 RESID 387 (Y): CA 62.527 62.527 61.129 1.398 RESID 387 (Y): CB 37.289 37.289 38.727 -1.438 RESID 387 (Y): H 9.726 9.726 8.917 0.809 RESID 388 (E): N 121.083 121.083 121.108 -0.025 RESID 388 (E): HA 3.825 3.825 3.917 -0.092 RESID 388 (E): C 179.225 179.225 178.957 0.268 RESID 388 (E): CA 60.476 60.476 59.331 1.145 RESID 388 (E): CB 29.087 29.087 28.890 0.197 RESID 388 (E): H 8.843 8.843 8.747 0.096 RESID 389 (K): N 119.209 119.209 118.721 0.488 RESID 389 (K): HA 3.971 3.971 4.001 -0.030 RESID 389 (K): C 179.944 179.944 179.166 0.778 RESID 389 (K): CA 59.897 59.897 58.907 0.990 RESID 389 (K): CB 33.359 33.359 32.029 1.330 RESID 389 (K): H 7.605 7.605 7.732 -0.127 RESID 390 (M): N 122.401 122.401 119.091 3.310 RESID 390 (M): HA 3.944 3.944 3.999 -0.055 RESID 390 (M): C 177.716 177.716 177.270 0.446 RESID 390 (M): CA 59.547 59.547 58.434 1.113 RESID 390 (M): CB 33.315 33.315 32.452 0.863 RESID 390 (M): H 8.229 8.229 7.344 0.885 RESID 391 (S): N 114.652 114.652 115.438 -0.786 RESID 391 (S): HA 3.771 3.771 3.814 -0.043 RESID 391 (S): C 176.449 176.449 176.379 0.070 RESID 391 (S): CA 61.554 61.554 61.158 0.396 RESID 391 (S): CB 62.278 62.278 62.410 -0.132 RESID 391 (S): H 8.829 8.829 8.043 0.786 RESID 392 (R): N 122.213 122.213 121.366 0.847 RESID 392 (R): HA 3.945 3.945 3.811 0.134 RESID 392 (R): C 178.600 178.600 178.335 0.265 RESID 392 (R): CA 59.571 59.571 58.313 1.258 RESID 392 (R): CB 29.914 29.914 29.049 0.865 RESID 392 (R): H 7.413 7.413 7.981 -0.568 RESID 393 (A): N 122.327 122.327 121.579 0.748 RESID 393 (A): HA 4.157 4.157 3.700 0.457 RESID 393 (A): C 180.147 180.147 179.156 0.991 RESID 393 (A): CA 54.749 54.749 54.538 0.211 RESID 393 (A): CB 18.529 18.529 17.823 0.706 RESID 393 (A): H 7.256 7.256 7.275 -0.019 RESID 394 (L): N 117.582 117.582 117.990 -0.408 RESID 394 (L): HA 3.769 3.769 3.545 0.224 RESID 394 (L): C 178.139 178.139 178.584 -0.445 RESID 394 (L): CA 58.012 58.012 57.257 0.755 RESID 394 (L): CB 41.396 41.396 41.185 0.211 RESID 394 (L): H 7.768 7.768 7.391 0.377 RESID 395 (R): N 116.204 116.204 116.923 -0.719 RESID 395 (R): HA 3.445 3.445 3.155 0.289 RESID 395 (R): C 179.423 179.423 179.425 -0.002 RESID 395 (R): CA 58.829 58.829 58.438 0.391 RESID 395 (R): CB 29.776 29.776 29.370 0.406 RESID 395 (R): H 7.595 7.595 8.203 -0.608 RESID 396 (H): N 118.573 118.573 120.540 -1.967 RESID 396 (H): HA 4.401 4.401 4.352 0.049 RESID 396 (H): C 177.218 177.218 177.371 -0.153 RESID 396 (H): CA 58.821 58.821 59.285 -0.465 RESID 396 (H): CB 29.753 29.753 29.726 0.027 RESID 396 (H): H 7.362 7.362 7.914 -0.552 RESID 397 (Y): N 115.773 115.773 118.846 -3.073 RESID 397 (Y): HA 4.259 4.259 4.066 0.193 RESID 397 (Y): C 178.802 178.802 177.976 0.826 RESID 397 (Y): CA 60.329 60.329 59.258 1.071 RESID 397 (Y): CB 37.379 37.379 36.793 0.586 RESID 397 (Y): H 7.568 7.568 7.706 -0.138 RESID 398 (Y): N 121.825 121.825 118.145 3.680 RESID 398 (Y): HA 5.413 5.413 4.679 0.734 RESID 398 (Y): C 181.169 181.169 178.766 2.403 RESID 398 (Y): CA 57.775 57.775 59.510 -1.735 RESID 398 (Y): CB 36.972 36.972 37.146 -0.174 RESID 398 (Y): H 8.116 8.116 7.524 0.592 RESID 399 (K): N 120.934 120.934 117.383 3.551 RESID 399 (K): HA 4.127 4.127 4.087 0.040 RESID 399 (K): C 177.928 177.928 177.558 0.370 RESID 399 (K): CA 58.912 58.912 59.079 -0.167 RESID 399 (K): CB 32.188 32.188 31.984 0.204 RESID 399 (K): H 7.771 7.771 8.204 -0.433 RESID 400 (L): N 116.022 116.022 116.702 -0.680 RESID 400 (L): HA 4.291 4.291 4.281 0.010 RESID 400 (L): C 175.827 175.827 176.156 -0.329 RESID 400 (L): CA 54.675 54.675 54.434 0.241 RESID 400 (L): CB 43.081 43.081 40.897 2.184 RESID 400 (L): H 7.144 7.144 7.380 -0.236 RESID 401 (N): N 115.201 115.201 114.236 0.965 RESID 401 (N): HA 4.352 4.352 4.340 0.012 RESID 401 (N): C 173.517 173.517 174.662 -1.145 RESID 401 (N): CA 54.602 54.602 54.704 -0.102 RESID 401 (N): CB 37.381 37.381 37.345 0.036 RESID 401 (N): H 8.047 8.047 7.706 0.341 RESID 402 (I): N 113.907 113.907 116.094 -2.187 RESID 402 (I): HA 4.059 4.059 4.110 -0.051 RESID 402 (I): C 176.279 176.279 175.321 0.958 RESID 402 (I): CA 63.797 63.797 62.531 1.266 RESID 402 (I): CB 40.395 40.395 40.325 0.070 RESID 402 (I): H 7.986 7.986 8.409 -0.423 RESID 403 (I): N 116.766 116.766 115.849 0.917 RESID 403 (I): HA 5.042 5.042 4.709 0.333 RESID 403 (I): C 173.945 173.945 174.279 -0.334 RESID 403 (I): CA 59.247 59.247 59.187 0.060 RESID 403 (I): CB 43.414 43.414 42.149 1.265 RESID 403 (I): H 7.042 7.042 7.167 -0.125 RESID 404 (R): N 123.256 123.256 121.548 1.708 RESID 404 (R): HA 4.751 4.751 4.472 0.279 RESID 404 (R): C 174.757 174.757 173.706 1.051 RESID 404 (R): CA 54.274 54.274 54.048 0.226 RESID 404 (R): CB 34.492 34.492 34.257 0.235 RESID 404 (R): H 8.931 8.931 8.851 0.080 RESID 405 (K): N 125.627 125.627 120.690 4.937 RESID 405 (K): HA 4.076 4.076 4.459 -0.383 RESID 405 (K): C 176.481 176.481 176.007 0.474 RESID 405 (K): CA 56.446 56.446 53.663 2.783 RESID 405 (K): CB 32.758 32.758 33.504 -0.746 RESID 405 (K): H 8.294 8.294 7.991 0.303 RESID 406 (E): N 128.187 128.187 124.874 3.313 RESID 406 (E): HA 4.447 4.447 4.475 -0.028 RESID 406 (E): C 174.401 174.401 175.387 -0.986 RESID 406 (E): CA 53.751 53.751 53.522 0.229 RESID 406 (E): CB 29.951 29.951 29.068 0.883 RESID 406 (E): H 8.016 8.016 7.716 0.300 RESID 407 (P): HA 4.288 4.288 4.275 0.013 RESID 407 (P): C 177.654 177.654 177.464 0.190 RESID 407 (P): CA 63.433 63.433 63.624 -0.191 RESID 407 (P): CB 32.152 32.152 30.791 1.361 RESID 408 (G): N 109.679 109.679 113.669 -3.990 RESID 408 (G): C 173.976 173.976 174.286 -0.310 RESID 408 (G): CA 45.539 45.539 44.740 0.799 RESID 408 (G): H 8.514 8.514 8.654 -0.140 RESID 409 (Q): N 116.897 116.897 120.056 -3.159 RESID 409 (Q): HA 4.489 4.489 4.335 0.154 RESID 409 (Q): C 175.371 175.371 175.760 -0.389 RESID 409 (Q): CA 54.472 54.472 55.246 -0.774 RESID 409 (Q): CB 31.301 31.301 29.952 1.349 RESID 409 (Q): H 7.572 7.572 7.536 0.036 RESID 410 (R): N 120.458 120.458 121.291 -0.833 RESID 410 (R): HA 4.275 4.275 4.246 0.029 RESID 410 (R): C 176.227 176.227 177.234 -1.007 RESID 410 (R): CA 56.891 56.891 58.185 -1.294 RESID 410 (R): CB 31.475 31.475 30.168 1.307 RESID 410 (R): H 8.254 8.254 8.556 -0.302 RESID 411 (L): N 119.424 119.424 118.644 0.780 RESID 411 (L): HA 4.048 4.048 4.687 -0.639 RESID 411 (L): C 173.277 173.277 175.306 -2.029 RESID 411 (L): CA 55.111 55.111 53.402 1.709 RESID 411 (L): CB 40.298 40.298 42.867 -2.569 RESID 411 (L): H 8.467 8.467 8.133 0.334 RESID 412 (L): N 119.126 119.126 121.917 -2.791 RESID 412 (L): HA 5.036 5.036 4.786 0.250 RESID 412 (L): C 175.323 175.323 174.573 0.750 RESID 412 (L): CA 53.175 53.175 53.835 -0.660 RESID 412 (L): CB 45.482 45.482 43.064 2.418 RESID 412 (L): H 6.769 6.769 7.199 -0.430 RESID 413 (F): N 122.107 122.107 124.091 -1.984 RESID 413 (F): HA 4.848 4.848 4.933 -0.085 RESID 413 (F): C 172.764 172.764 173.690 -0.926 RESID 413 (F): CA 55.848 55.848 56.045 -0.197 RESID 413 (F): CB 44.675 44.675 42.316 2.359 RESID 413 (F): H 8.648 8.648 9.032 -0.384 RESID 414 (R): N 119.466 119.466 123.275 -3.809 RESID 414 (R): HA 5.578 5.578 5.097 0.481 RESID 414 (R): C 177.476 177.476 175.234 2.242 RESID 414 (R): CA 54.198 54.198 54.168 0.030 RESID 414 (R): CB 36.128 36.128 33.255 2.873 RESID 414 (R): H 9.117 9.117 8.247 0.870 RESID 415 (F): N 124.357 124.357 127.194 -2.837 RESID 415 (F): HA 5.037 5.037 4.718 0.319 RESID 415 (F): C 176.084 176.084 176.013 0.071 RESID 415 (F): CA 59.719 59.719 60.237 -0.518 RESID 415 (F): CB 40.812 40.812 38.879 1.933 RESID 415 (F): H 8.984 8.984 9.369 -0.385 RESID 416 (M): N 121.301 121.301 122.932 -1.631 RESID 416 (M): HA 4.670 4.670 4.166 0.504 RESID 416 (M): C 176.543 176.543 176.705 -0.162 RESID 416 (M): CA 54.863 54.863 58.322 -3.459 RESID 416 (M): CB 31.711 31.711 32.937 -1.226 RESID 416 (M): H 8.671 8.671 8.497 0.174 RESID 417 (K): N 117.759 117.759 114.862 2.897 RESID 417 (K): HA 4.856 4.856 4.717 0.139 RESID 417 (K): C 175.445 175.445 175.699 -0.254 RESID 417 (K): CA 54.550 54.550 54.723 -0.173 RESID 417 (K): CB 37.828 37.828 36.759 1.069 RESID 417 (K): H 7.656 7.656 7.592 0.064 RESID 418 (T): N 112.506 112.506 112.495 0.011 RESID 418 (T): HA 4.372 4.372 4.995 -0.623 RESID 418 (T): C 173.594 173.594 173.788 -0.194 RESID 418 (T): CA 59.640 59.640 58.795 0.845 RESID 418 (T): CB 68.065 68.065 69.309 -1.244 RESID 418 (T): H 8.685 8.685 9.184 -0.499 RESID 419 (P): HA 3.748 3.748 3.820 -0.072 RESID 419 (P): C 177.219 177.219 178.287 -1.068 RESID 419 (P): CA 65.592 65.592 66.233 -0.641 RESID 419 (P): CB 31.739 31.739 31.660 0.079 RESID 420 (D): N 114.631 114.631 115.950 -1.319 RESID 420 (D): HA 4.265 4.265 4.394 -0.129 RESID 420 (D): C 177.962 177.962 177.747 0.215 RESID 420 (D): CA 56.371 56.371 56.591 -0.220 RESID 420 (D): CB 40.662 40.662 40.610 0.052 RESID 420 (D): H 7.962 7.962 8.600 -0.638 RESID 421 (E): N 119.501 119.501 118.913 0.588 RESID 421 (E): HA 4.043 4.043 4.158 -0.115 RESID 421 (E): C 178.599 178.599 178.809 -0.210 RESID 421 (E): CA 58.113 58.113 58.625 -0.512 RESID 421 (E): CB 30.721 30.721 30.226 0.495 RESID 421 (E): H 7.661 7.661 7.798 -0.137 RESID 422 (I): N 120.594 120.594 120.323 0.271 RESID 422 (I): HA 3.641 3.641 3.759 -0.118 RESID 422 (I): C 177.752 177.752 177.648 0.104 RESID 422 (I): CA 62.931 62.931 64.774 -1.843 RESID 422 (I): CB 38.185 38.185 37.861 0.325 RESID 422 (I): H 7.861 7.861 8.137 -0.277 RESID 423 (M): N 119.187 119.187 116.005 3.182 RESID 423 (M): HA 4.391 4.391 4.467 -0.076 RESID 423 (M): C 176.982 176.982 176.071 0.911 RESID 423 (M): CA 56.491 56.491 56.740 -0.249 RESID 423 (M): CB 32.584 32.584 32.193 0.391 RESID 423 (M): H 8.158 8.158 7.710 0.448 RESID 424 (S): N 114.933 114.933 113.168 1.765 RESID 424 (S): HA 4.394 4.394 4.446 -0.052 RESID 424 (S): C 175.238 175.238 175.219 0.019 RESID 424 (S): CA 59.423 59.423 58.231 1.192 RESID 424 (S): CB 63.695 63.695 62.617 1.077 RESID 424 (S): H 7.854 7.854 7.447 0.407 RESID 425 (G): N 110.045 110.045 110.406 -0.361 RESID 425 (G): C 174.194 174.194 175.842 -1.648 RESID 425 (G): CA 45.432 45.432 45.527 -0.095 RESID 425 (G): H 8.061 8.061 8.408 -0.347 RESID 426 (R): N 119.987 119.987 121.353 -1.366 RESID 426 (R): HA 4.475 4.475 4.221 0.254 RESID 426 (R): C 177.308 177.308 177.539 -0.231 RESID 426 (R): CA 56.195 56.195 58.451 -2.256 RESID 426 (R): CB 30.354 30.354 30.148 0.206 RESID 426 (R): H 8.092 8.092 7.701 0.391 RESID 427 (T): N 114.398 114.398 112.379 2.019 RESID 427 (T): HA 4.298 4.298 4.601 -0.303 RESID 427 (T): C 174.913 174.913 174.919 -0.006 RESID 427 (T): CA 62.673 62.673 61.784 0.889 RESID 427 (T): CB 69.473 69.473 69.122 0.351 RESID 427 (T): H 8.319 8.319 7.576 0.743 RESID 428 (D): N 121.983 121.983 122.408 -0.425 RESID 428 (D): HA 4.508 4.508 4.561 -0.053 RESID 428 (D): C 176.956 176.956 177.736 -0.780 RESID 428 (D): CA 55.433 55.433 57.138 -1.705 RESID 428 (D): CB 40.746 40.746 40.428 0.318 RESID 428 (D): H 8.488 8.488 8.691 -0.203 RESID 429 (R): N 119.821 119.821 117.862 1.959 RESID 429 (R): HA 4.277 4.277 4.118 0.159 RESID 429 (R): C 177.078 177.078 178.445 -1.367 RESID 429 (R): CA 56.984 56.984 58.994 -2.010 RESID 429 (R): CB 30.224 30.224 30.312 -0.088 RESID 429 (R): H 8.088 8.088 7.888 0.200 RESID 430 (L): N 120.887 120.887 121.237 -0.350 RESID 430 (L): HA 4.176 4.176 4.285 -0.109 RESID 430 (L): C 177.732 177.732 178.691 -0.959 RESID 430 (L): CA 56.324 56.324 57.862 -1.538 RESID 430 (L): CB 42.262 42.262 41.945 0.317 RESID 430 (L): H 7.945 7.945 8.172 -0.227 RESID 431 (E): N 119.799 119.799 116.564 3.235 RESID 431 (E): HA 4.082 4.082 3.739 0.343 RESID 431 (E): C 177.281 177.281 177.277 0.004 RESID 431 (E): CA 58.011 58.011 58.588 -0.577 RESID 431 (E): CB 30.191 30.191 29.133 1.058 RESID 431 (E): H 8.268 8.268 7.857 0.411 RESID 432 (H): N 118.048 118.048 114.302 3.746 RESID 432 (H): HA 4.584 4.584 4.444 0.140 RESID 432 (H): C 175.678 175.678 177.074 -1.396 RESID 432 (H): CA 56.571 56.571 58.409 -1.838 RESID 432 (H): CB 29.352 29.352 30.175 -0.823 RESID 432 (H): H 8.166 8.166 8.090 0.076 RESID 433 (L): N 122.228 122.228 117.966 4.262 RESID 433 (L): HA 4.176 4.176 4.209 -0.033 RESID 433 (L): C 177.904 177.904 178.852 -0.948 RESID 433 (L): CA 56.237 56.237 56.869 -0.632 RESID 433 (L): CB 42.305 42.305 42.084 0.221 RESID 433 (L): H 8.072 8.072 7.517 0.555 RESID 434 (E): N 119.413 119.413 119.194 0.219 RESID 434 (E): HA 4.309 4.309 4.157 0.152 RESID 434 (E): C 176.560 176.560 177.733 -1.173 RESID 434 (E): CA 57.098 57.098 58.644 -1.546 RESID 434 (E): CB 30.301 30.301 28.740 1.561 RESID 434 (E): H 8.331 8.331 8.033 0.298 RESID 435 (S): N 115.859 115.859 112.884 2.975 RESID 435 (S): HA 4.443 4.443 4.572 -0.129 RESID 435 (S): C 173.630 173.630 174.671 -1.041 RESID 435 (S): CA 58.591 58.591 58.664 -0.073 RESID 435 (S): CB 64.066 64.066 63.236 0.830 RESID 435 (S): H 7.976 7.976 8.083 -0.107 N HA C CA CB H RESID 336 (L): -1.757 -0.042 1.351 -0.480 1.230 0.282 RESID 337 (L): ----- 0.278 -0.534 0.061 -1.716 ----- RESID 338 (W): -2.277 -0.587 -2.407 -0.001 0.066 0.165 RESID 339 (D): ----- -0.457 -0.384 0.116 1.588 ----- RESID 340 (Y): 0.465 -0.229 -0.341 1.053 0.685 0.110 RESID 341 (V): -3.192 -0.149 -0.324 0.530 0.030 0.410 RESID 342 (Y): -0.727 -0.280 0.775 0.582 0.597 -0.306 RESID 343 (Q): 0.261 -0.284 2.312 0.524 -0.324 0.581 RESID 344 (L): 2.236 -0.419 0.144 1.149 0.052 0.399 RESID 345 (L): -2.224 -0.341 -0.550 0.198 1.323 -0.933 RESID 346 (S): 0.892 -0.074 -1.819 -0.329 -0.050 -0.248 RESID 347 (D): 1.802 0.126 -0.474 -0.467 0.170 -0.145 RESID 348 (S): -1.817 0.073 -0.032 1.437 -0.027 -0.222 RESID 349 (R): 0.695 0.128 1.193 0.497 0.342 0.161 RESID 350 (Y): -0.638 0.273 1.741 2.289 -1.098 0.858 RESID 351 (E): 0.448 0.014 -0.853 0.943 0.627 -0.052 RESID 352 (N): -1.257 -0.055 -1.367 -0.529 -1.628 0.704 RESID 353 (F): -0.243 0.013 0.614 1.559 0.504 0.922 RESID 354 (I): 2.061 0.106 -2.556 -0.865 -1.175 -0.073 RESID 355 (R): 0.040 0.125 1.180 -0.404 -0.073 -0.389 RESID 356 (W): -1.304 -0.010 -0.267 0.189 0.950 0.220 RESID 357 (E): 1.003 0.219 -0.152 -1.192 0.710 0.536 RESID 358 (D): -4.957 -0.189 0.159 0.123 0.225 -0.642 RESID 359 (K): 2.979 0.169 0.909 0.741 0.727 0.466 RESID 360 (E): 3.532 -0.107 1.013 1.348 -0.256 -0.304 RESID 361 (S): -0.774 -0.085 -1.469 1.188 0.256 -0.155 RESID 362 (K): -3.282 0.028 0.667 0.285 -0.240 -0.063 RESID 363 (I): -1.001 0.609 1.578 -0.391 0.662 0.074 RESID 364 (F): 2.221 -0.188 -2.534 0.135 1.061 0.681 RESID 365 (R): -0.039 0.178 1.301 -0.298 2.237 -0.023 RESID 366 (I): -1.790 0.013 -1.515 0.512 -0.278 -0.447 RESID 367 (V): 1.406 -0.269 0.343 -0.332 0.253 -0.647 RESID 368 (D): -2.416 0.177 -1.066 -0.891 -0.259 -0.580 RESID 369 (P): ----- -0.270 -0.473 0.618 -0.701 ----- RESID 370 (N): -1.780 0.163 1.045 -0.447 -0.098 0.115 RESID 371 (G): 3.219 ----- 0.328 1.500 ----- -0.488 RESID 372 (L): 0.827 -0.144 -0.899 1.016 0.867 1.041 RESID 373 (A): -2.154 0.331 -0.053 0.109 -0.437 -0.449 RESID 374 (R): -0.502 0.077 1.246 0.067 0.351 -0.074 RESID 375 (L): 0.861 -0.178 1.035 0.880 0.171 0.601 RESID 376 (W): 0.880 0.365 -0.981 -0.523 0.498 0.533 RESID 377 (G): -0.617 ----- 0.026 1.140 ----- -0.086 RESID 378 (N): -0.731 -0.039 0.685 0.379 -0.082 -0.147 RESID 379 (H): 2.105 -0.237 -0.852 0.570 -0.404 -0.387 RESID 380 (K): -0.530 -0.143 -0.376 -2.107 -1.874 0.017 RESID 381 (N): -0.100 -0.004 0.550 0.140 -0.385 -0.076 RESID 382 (R): -0.922 -0.047 -0.413 0.176 1.558 0.403 RESID 383 (T): -4.996 0.048 -0.696 -2.261 0.732 -0.399 RESID 384 (N): -0.682 -0.220 1.329 0.711 0.146 0.034 RESID 385 (M): 0.366 -0.074 0.311 -0.717 -2.193 0.631 RESID 386 (T): -0.512 0.123 1.223 -1.487 0.697 -0.687 RESID 387 (Y): 1.260 -0.115 0.287 1.398 -1.438 0.809 RESID 388 (E): -0.025 -0.092 0.268 1.145 0.197 0.096 RESID 389 (K): 0.488 -0.030 0.778 0.990 1.330 -0.127 RESID 390 (M): 3.310 -0.055 0.446 1.113 0.863 0.885 RESID 391 (S): -0.786 -0.043 0.070 0.396 -0.132 0.786 RESID 392 (R): 0.847 0.134 0.265 1.258 0.865 -0.568 RESID 393 (A): 0.748 0.457 0.991 0.211 0.706 -0.019 RESID 394 (L): -0.408 0.224 -0.445 0.755 0.211 0.377 RESID 395 (R): -0.719 0.289 -0.002 0.391 0.406 -0.608 RESID 396 (H): -1.967 0.049 -0.153 -0.465 0.027 -0.552 RESID 397 (Y): -3.073 0.193 0.826 1.071 0.586 -0.138 RESID 398 (Y): 3.680 0.734 2.403 -1.735 -0.174 0.592 RESID 399 (K): 3.551 0.040 0.370 -0.167 0.204 -0.433 RESID 400 (L): -0.680 0.010 -0.329 0.241 2.184 -0.236 RESID 401 (N): 0.965 0.012 -1.145 -0.102 0.036 0.341 RESID 402 (I): -2.187 -0.051 0.958 1.266 0.070 -0.423 RESID 403 (I): 0.917 0.333 -0.334 0.060 1.265 -0.125 RESID 404 (R): 1.708 0.279 1.051 0.226 0.235 0.080 RESID 405 (K): 4.937 -0.383 0.474 2.783 -0.746 0.303 RESID 406 (E): 3.313 -0.028 -0.986 0.229 0.883 0.300 RESID 407 (P): ----- 0.013 0.190 -0.191 1.361 ----- RESID 408 (G): -3.990 ----- -0.310 0.799 ----- -0.140 RESID 409 (Q): -3.159 0.154 -0.389 -0.774 1.349 0.036 RESID 410 (R): -0.833 0.029 -1.007 -1.294 1.307 -0.302 RESID 411 (L): 0.780 -0.639 -2.029 1.709 -2.569 0.334 RESID 412 (L): -2.791 0.250 0.750 -0.660 2.418 -0.430 RESID 413 (F): -1.984 -0.085 -0.926 -0.197 2.359 -0.384 RESID 414 (R): -3.809 0.481 2.242 0.030 2.873 0.870 RESID 415 (F): -2.837 0.319 0.071 -0.518 1.933 -0.385 RESID 416 (M): -1.631 0.504 -0.162 -3.459 -1.226 0.174 RESID 417 (K): 2.897 0.139 -0.254 -0.173 1.069 0.064 RESID 418 (T): 0.011 -0.623 -0.194 0.845 -1.244 -0.499 RESID 419 (P): ----- -0.072 -1.068 -0.641 0.079 ----- RESID 420 (D): -1.319 -0.129 0.215 -0.220 0.052 -0.638 RESID 421 (E): 0.588 -0.115 -0.210 -0.512 0.495 -0.137 RESID 422 (I): 0.271 -0.118 0.104 -1.843 0.325 -0.277 RESID 423 (M): 3.182 -0.076 0.911 -0.249 0.391 0.448 RESID 424 (S): 1.765 -0.052 0.019 1.192 1.077 0.407 RESID 425 (G): -0.361 ----- -1.648 -0.095 ----- -0.347 RESID 426 (R): -1.366 0.254 -0.231 -2.256 0.206 0.391 RESID 427 (T): 2.019 -0.303 -0.006 0.889 0.351 0.743 RESID 428 (D): -0.425 -0.053 -0.780 -1.705 0.318 -0.203 RESID 429 (R): 1.959 0.159 -1.367 -2.010 -0.088 0.200 RESID 430 (L): -0.350 -0.109 -0.959 -1.538 0.317 -0.227 RESID 431 (E): 3.235 0.343 0.004 -0.577 1.058 0.411 RESID 432 (H): 3.746 0.140 -1.396 -1.838 -0.823 0.076 RESID 433 (L): 4.262 -0.033 -0.948 -0.632 0.221 0.555 RESID 434 (E): 0.219 0.152 -1.173 -1.546 1.561 0.298 RESID 435 (S): 2.975 -0.129 -1.041 -0.073 0.830 -0.107 DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 96 Average Difference: -0.081 +/- 2.144 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 105 Average Difference: -0.035 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 101 Average Difference: 0.060 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 101 Average Difference: -0.049 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 97 Average Difference: -0.308 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 96 Average Difference: -0.054 +/- 0.451 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 122.132 1.399 RESID 335 (R): HA 4.411 4.411 4.363 0.048 RESID 335 (R): C 176.473 176.473 175.871 0.602 RESID 335 (R): CA 56.571 56.571 55.463 1.108 RESID 335 (R): CB 31.352 31.352 30.706 0.646 RESID 335 (R): H 9.347 9.347 8.387 0.960 RESID 336 (L): N 121.545 121.545 123.115 -1.570 RESID 336 (L): HA 4.293 4.293 4.283 0.010 RESID 336 (L): C 178.837 178.837 177.376 1.461 RESID 336 (L): CA 54.652 54.652 55.463 -0.811 RESID 336 (L): CB 43.365 43.365 41.710 1.655 RESID 336 (L): H 8.556 8.556 8.502 0.054 RESID 337 (L): HA 3.441 3.441 3.012 0.429 RESID 337 (L): C 177.908 177.908 178.192 -0.284 RESID 337 (L): CA 58.771 58.771 58.435 0.336 RESID 337 (L): CB 40.192 40.192 41.691 -1.500 RESID 338 (W): N 114.624 114.624 117.692 -3.068 RESID 338 (W): HA 3.785 3.785 4.303 -0.518 RESID 338 (W): C 175.318 175.318 177.740 -2.422 RESID 338 (W): CA 59.891 59.891 59.805 0.086 RESID 338 (W): CB 28.359 28.359 28.055 0.304 RESID 338 (W): H 7.515 7.515 7.437 0.078 RESID 339 (D): HA 3.813 3.813 4.173 -0.360 RESID 339 (D): C 177.355 177.355 177.924 -0.569 RESID 339 (D): CA 56.291 56.291 57.151 -0.860 RESID 339 (D): CB 41.591 41.591 40.058 1.533 RESID 340 (Y): N 120.906 120.906 120.592 0.314 RESID 340 (Y): HA 3.897 3.897 4.036 -0.139 RESID 340 (Y): C 177.011 177.011 177.543 -0.532 RESID 340 (Y): CA 61.913 61.913 60.651 1.262 RESID 340 (Y): CB 39.482 39.482 38.390 1.092 RESID 340 (Y): H 8.005 8.005 7.824 0.181 RESID 341 (V): N 115.016 115.016 118.210 -3.194 RESID 341 (V): HA 2.992 2.992 3.094 -0.102 RESID 341 (V): C 176.751 176.751 177.128 -0.377 RESID 341 (V): CA 66.910 66.910 66.433 0.477 RESID 341 (V): CB 30.968 30.968 30.930 0.038 RESID 341 (V): H 8.287 8.287 8.008 0.279 RESID 342 (Y): N 119.030 119.030 119.453 -0.423 RESID 342 (Y): HA 3.641 3.641 3.831 -0.190 RESID 342 (Y): C 178.659 178.659 177.879 0.780 RESID 342 (Y): CA 63.010 63.010 62.268 0.742 RESID 342 (Y): CB 38.212 38.212 37.645 0.568 RESID 342 (Y): H 7.673 7.673 8.077 -0.404 RESID 343 (Q): N 119.113 119.113 118.974 0.139 RESID 343 (Q): HA 3.828 3.828 4.115 -0.287 RESID 343 (Q): C 179.955 179.955 177.945 2.010 RESID 343 (Q): CA 58.871 58.871 58.421 0.450 RESID 343 (Q): CB 27.514 27.514 27.809 -0.295 RESID 343 (Q): H 8.161 8.161 7.594 0.567 RESID 344 (L): N 121.401 121.401 119.448 1.953 RESID 344 (L): HA 3.611 3.611 3.952 -0.341 RESID 344 (L): C 179.789 179.789 178.563 1.226 RESID 344 (L): CA 58.043 58.043 56.777 1.266 RESID 344 (L): CB 41.598 41.598 41.290 0.308 RESID 344 (L): H 7.825 7.825 7.651 0.174 RESID 345 (L): N 116.853 116.853 115.948 0.905 RESID 345 (L): HA 3.504 3.504 3.843 -0.339 RESID 345 (L): C 178.149 178.149 178.721 -0.572 RESID 345 (L): CA 56.473 56.473 55.706 0.767 RESID 345 (L): CB 41.322 41.322 40.659 0.663 RESID 345 (L): H 7.503 7.503 8.049 -0.546 RESID 346 (S): N 112.491 112.491 112.616 -0.125 RESID 346 (S): HA 4.522 4.522 4.557 -0.035 RESID 346 (S): C 172.441 172.441 174.783 -2.342 RESID 346 (S): CA 58.859 58.859 59.998 -1.139 RESID 346 (S): CB 63.987 63.987 63.994 -0.007 RESID 346 (S): H 7.277 7.277 7.280 -0.003 RESID 347 (D): N 122.161 122.161 121.225 0.936 RESID 347 (D): HA 4.966 4.966 4.788 0.178 RESID 347 (D): C 175.692 175.692 176.790 -1.098 RESID 347 (D): CA 52.805 52.805 53.852 -1.047 RESID 347 (D): CB 43.392 43.392 42.157 1.235 RESID 347 (D): H 7.345 7.345 7.889 -0.544 RESID 348 (S): N 120.164 120.164 122.913 -2.749 RESID 348 (S): HA 4.356 4.356 4.282 0.074 RESID 348 (S): C 176.200 176.200 176.065 0.135 RESID 348 (S): CA 61.207 61.207 59.655 1.552 RESID 348 (S): CB 63.226 63.226 63.014 0.212 RESID 348 (S): H 8.686 8.686 8.905 -0.219 RESID 349 (R): N 122.701 122.701 121.219 1.482 RESID 349 (R): HA 4.105 4.105 3.961 0.144 RESID 349 (R): C 178.120 178.120 176.719 1.401 RESID 349 (R): CA 58.604 58.604 58.151 0.453 RESID 349 (R): CB 29.854 29.854 29.362 0.492 RESID 349 (R): H 8.597 8.597 8.552 0.045 RESID 350 (Y): N 116.257 116.257 116.090 0.167 RESID 350 (Y): HA 4.884 4.884 4.682 0.202 RESID 350 (Y): C 176.977 176.977 175.603 1.374 RESID 350 (Y): CA 58.758 58.758 56.586 2.172 RESID 350 (Y): CB 37.602 37.602 38.141 -0.539 RESID 350 (Y): H 8.285 8.285 7.671 0.614 RESID 351 (E): N 120.807 120.807 121.037 -0.230 RESID 351 (E): HA 4.454 4.454 4.491 -0.037 RESID 351 (E): C 176.277 176.277 177.486 -1.209 RESID 351 (E): CA 59.135 59.135 57.882 1.253 RESID 351 (E): CB 29.674 29.674 28.719 0.955 RESID 351 (E): H 7.527 7.527 7.618 -0.091 RESID 352 (N): N 114.501 114.501 115.951 -1.450 RESID 352 (N): HA 4.471 4.471 4.536 -0.065 RESID 352 (N): C 174.426 174.426 175.869 -1.443 RESID 352 (N): CA 54.002 54.002 54.900 -0.898 RESID 352 (N): CB 36.943 36.943 38.448 -1.505 RESID 352 (N): H 8.647 8.647 8.098 0.549 RESID 353 (F): N 115.528 115.528 115.491 0.037 RESID 353 (F): HA 4.751 4.751 4.767 -0.016 RESID 353 (F): C 176.374 176.374 175.721 0.653 RESID 353 (F): CA 59.617 59.617 57.948 1.669 RESID 353 (F): CB 41.431 41.431 41.166 0.265 RESID 353 (F): H 8.578 8.578 7.749 0.829 RESID 354 (I): N 120.520 120.520 118.481 2.039 RESID 354 (I): HA 5.063 5.063 5.074 -0.011 RESID 354 (I): C 170.331 170.331 172.979 -2.648 RESID 354 (I): CA 59.835 59.835 60.692 -0.857 RESID 354 (I): CB 40.605 40.605 41.957 -1.352 RESID 354 (I): H 8.436 8.436 8.527 -0.091 RESID 355 (R): N 121.401 121.401 120.982 0.419 RESID 355 (R): HA 4.916 4.916 4.788 0.128 RESID 355 (R): C 175.099 175.099 173.966 1.133 RESID 355 (R): CA 54.461 54.461 55.134 -0.673 RESID 355 (R): CB 33.662 33.662 33.545 0.117 RESID 355 (R): H 8.668 8.668 9.076 -0.408 RESID 356 (W): N 122.022 122.022 123.908 -1.886 RESID 356 (W): HA 4.894 4.894 4.877 0.017 RESID 356 (W): C 176.606 176.606 176.980 -0.374 RESID 356 (W): CA 57.835 57.835 57.739 0.096 RESID 356 (W): CB 30.564 30.564 29.456 1.108 RESID 356 (W): H 9.149 9.149 8.969 0.180 RESID 357 (E): N 125.415 125.415 124.709 0.706 RESID 357 (E): HA 4.686 4.686 4.433 0.253 RESID 357 (E): C 176.709 176.709 176.523 0.186 RESID 357 (E): CA 56.939 56.939 58.033 -1.094 RESID 357 (E): CB 31.545 31.545 30.749 0.796 RESID 357 (E): H 9.524 9.524 8.810 0.714 RESID 358 (D): N 116.214 116.214 120.887 -4.673 RESID 358 (D): HA 4.759 4.759 4.911 -0.152 RESID 358 (D): C 176.124 176.124 175.706 0.418 RESID 358 (D): CA 53.481 53.481 53.528 -0.047 RESID 358 (D): CB 41.921 41.921 42.080 -0.159 RESID 358 (D): H 7.828 7.828 8.417 -0.589 RESID 359 (K): N 127.750 127.750 125.943 1.807 RESID 359 (K): HA 3.162 3.162 2.812 0.350 RESID 359 (K): C 178.683 178.683 177.567 1.116 RESID 359 (K): CA 60.173 60.173 59.167 1.006 RESID 359 (K): CB 32.728 32.728 32.141 0.587 RESID 359 (K): H 9.221 9.221 8.698 0.523 RESID 360 (E): N 119.608 119.608 118.020 1.588 RESID 360 (E): HA 3.923 3.923 3.957 -0.034 RESID 360 (E): C 178.598 178.598 178.731 -0.133 RESID 360 (E): CA 59.512 59.512 58.691 0.821 RESID 360 (E): CB 29.188 29.188 29.533 -0.345 RESID 360 (E): H 8.343 8.343 8.206 0.137 RESID 361 (S): N 113.313 113.313 113.048 0.265 RESID 361 (S): HA 4.485 4.485 4.364 0.121 RESID 361 (S): C 172.284 172.284 173.652 -1.368 RESID 361 (S): CA 58.745 58.745 59.538 -0.793 RESID 361 (S): CB 63.728 63.728 63.056 0.672 RESID 361 (S): H 7.466 7.466 8.707 -1.241 RESID 362 (K): N 115.197 115.197 115.877 -0.680 RESID 362 (K): HA 3.894 3.894 3.867 0.027 RESID 362 (K): C 175.489 175.489 175.317 0.172 RESID 362 (K): CA 57.641 57.641 57.241 0.400 RESID 362 (K): CB 29.811 29.811 29.516 0.295 RESID 362 (K): H 7.741 7.741 7.395 0.346 RESID 363 (I): N 118.359 118.359 120.010 -1.651 RESID 363 (I): HA 5.356 5.356 4.908 0.448 RESID 363 (I): C 177.019 177.019 175.793 1.226 RESID 363 (I): CA 60.455 60.455 61.292 -0.837 RESID 363 (I): CB 40.081 40.081 39.416 0.665 RESID 363 (I): H 8.268 8.268 8.511 -0.243 RESID 364 (F): N 128.287 128.287 125.637 2.650 RESID 364 (F): HA 5.576 5.576 5.705 -0.129 RESID 364 (F): C 170.447 170.447 173.021 -2.574 RESID 364 (F): CA 55.128 55.128 55.429 -0.301 RESID 364 (F): CB 44.010 44.010 42.804 1.206 RESID 364 (F): H 9.962 9.962 9.435 0.527 RESID 365 (R): N 120.900 120.900 122.065 -1.165 RESID 365 (R): HA 5.486 5.486 5.125 0.361 RESID 365 (R): C 176.462 176.462 175.326 1.136 RESID 365 (R): CA 53.609 53.609 53.849 -0.240 RESID 365 (R): CB 36.518 36.518 33.174 3.344 RESID 365 (R): H 9.427 9.427 9.290 0.137 RESID 366 (I): N 125.534 125.534 127.463 -1.929 RESID 366 (I): HA 4.209 4.209 4.302 -0.093 RESID 366 (I): C 173.899 173.899 175.376 -1.477 RESID 366 (I): CA 63.033 63.033 62.094 0.939 RESID 366 (I): CB 37.889 37.889 37.752 0.137 RESID 366 (I): H 8.643 8.643 9.059 -0.416 RESID 367 (V): N 129.194 129.194 127.774 1.420 RESID 367 (V): HA 3.679 3.679 3.943 -0.264 RESID 367 (V): C 175.919 175.919 176.328 -0.409 RESID 367 (V): CA 64.068 64.068 64.495 -0.427 RESID 367 (V): CB 32.884 32.884 32.128 0.756 RESID 367 (V): H 7.841 7.841 8.433 -0.592 RESID 368 (D): N 114.969 114.969 117.709 -2.740 RESID 368 (D): HA 5.222 5.222 5.072 0.150 RESID 368 (D): C 173.227 173.227 174.559 -1.332 RESID 368 (D): CA 50.238 50.238 51.279 -1.041 RESID 368 (D): CB 42.181 42.181 43.001 -0.820 RESID 368 (D): H 7.316 7.316 8.105 -0.789 RESID 369 (P): HA 3.809 3.809 4.061 -0.252 RESID 369 (P): C 177.958 177.958 178.401 -0.443 RESID 369 (P): CA 65.612 65.612 64.984 0.628 RESID 369 (P): CB 31.068 31.068 31.785 -0.717 RESID 370 (N): N 115.480 115.480 117.546 -2.066 RESID 370 (N): HA 4.604 4.604 4.501 0.103 RESID 370 (N): C 178.566 178.566 177.778 0.788 RESID 370 (N): CA 56.471 56.471 56.298 0.173 RESID 370 (N): CB 38.068 38.068 38.210 -0.142 RESID 370 (N): H 8.094 8.094 7.945 0.149 RESID 371 (G): N 111.371 111.371 108.144 3.227 RESID 371 (G): C 176.018 176.018 175.614 0.404 RESID 371 (G): CA 47.862 47.862 46.286 1.576 RESID 371 (G): H 8.632 8.632 9.298 -0.666 RESID 372 (L): N 122.901 122.901 122.229 0.672 RESID 372 (L): HA 4.035 4.035 4.217 -0.182 RESID 372 (L): C 177.704 177.704 178.573 -0.869 RESID 372 (L): CA 57.913 57.913 56.966 0.947 RESID 372 (L): CB 42.136 42.136 41.307 0.829 RESID 372 (L): H 8.876 8.876 7.828 1.048 RESID 373 (A): N 120.103 120.103 121.541 -1.438 RESID 373 (A): HA 4.462 4.462 4.217 0.245 RESID 373 (A): C 179.091 179.091 179.092 -0.001 RESID 373 (A): CA 55.441 55.441 55.325 0.116 RESID 373 (A): CB 18.098 18.098 18.552 -0.454 RESID 373 (A): H 8.062 8.062 8.519 -0.457 RESID 374 (R): N 118.071 118.071 118.690 -0.619 RESID 374 (R): HA 4.117 4.117 4.080 0.037 RESID 374 (R): C 179.414 179.414 178.182 1.232 RESID 374 (R): CA 59.297 59.297 59.047 0.251 RESID 374 (R): CB 30.069 30.069 29.720 0.349 RESID 374 (R): H 7.725 7.725 7.553 0.172 RESID 375 (L): N 121.601 121.601 121.715 -0.114 RESID 375 (L): HA 4.015 4.015 4.207 -0.192 RESID 375 (L): C 180.087 180.087 178.966 1.121 RESID 375 (L): CA 58.553 58.553 58.253 0.300 RESID 375 (L): CB 41.495 41.495 41.344 0.151 RESID 375 (L): H 7.877 7.877 7.512 0.365 RESID 376 (W): N 121.543 121.543 121.001 0.542 RESID 376 (W): HA 4.333 4.333 3.947 0.386 RESID 376 (W): C 177.572 177.572 178.387 -0.815 RESID 376 (W): CA 59.091 59.091 59.383 -0.292 RESID 376 (W): CB 30.305 30.305 29.648 0.657 RESID 376 (W): H 8.615 8.615 8.634 -0.019 RESID 377 (G): N 105.532 105.532 105.818 -0.286 RESID 377 (G): C 176.057 176.057 176.044 0.013 RESID 377 (G): CA 48.035 48.035 46.840 1.194 RESID 377 (G): H 8.877 8.877 8.823 0.054 RESID 378 (N): N 119.996 119.996 120.121 -0.125 RESID 378 (N): HA 4.403 4.403 4.441 -0.038 RESID 378 (N): C 178.112 178.112 177.008 1.104 RESID 378 (N): CA 56.229 56.229 56.376 -0.147 RESID 378 (N): CB 38.272 38.272 38.600 -0.328 RESID 378 (N): H 8.176 8.176 8.208 -0.032 RESID 379 (H): N 121.459 121.459 119.440 2.019 RESID 379 (H): HA 4.129 4.129 4.264 -0.135 RESID 379 (H): C 175.858 175.858 176.236 -0.378 RESID 379 (H): CA 59.234 59.234 59.025 0.209 RESID 379 (H): CB 29.473 29.473 30.002 -0.529 RESID 379 (H): H 8.138 8.138 8.167 -0.029 RESID 380 (K): N 115.130 115.130 115.553 -0.423 RESID 380 (K): HA 3.797 3.797 4.005 -0.208 RESID 380 (K): C 175.468 175.468 175.746 -0.278 RESID 380 (K): CA 54.085 54.085 56.057 -1.972 RESID 380 (K): CB 30.887 30.887 32.604 -1.717 RESID 380 (K): H 7.552 7.552 7.655 -0.103 RESID 381 (N): N 116.632 116.632 116.494 0.138 RESID 381 (N): HA 4.264 4.264 4.322 -0.058 RESID 381 (N): C 174.332 174.332 173.958 0.374 RESID 381 (N): CA 54.189 54.189 53.918 0.271 RESID 381 (N): CB 37.343 37.343 37.241 0.102 RESID 381 (N): H 7.715 7.715 7.720 -0.005 RESID 382 (R): N 117.701 117.701 118.329 -0.628 RESID 382 (R): HA 4.583 4.583 4.658 -0.075 RESID 382 (R): C 176.172 176.172 176.216 -0.044 RESID 382 (R): CA 54.167 54.167 53.909 0.258 RESID 382 (R): CB 31.882 31.882 31.843 0.039 RESID 382 (R): H 8.465 8.465 8.234 0.231 RESID 383 (T): N 114.338 114.338 117.958 -3.620 RESID 383 (T): HA 4.208 4.208 4.103 0.105 RESID 383 (T): C 174.496 174.496 175.514 -1.018 RESID 383 (T): CA 62.345 62.345 64.998 -2.653 RESID 383 (T): CB 69.699 69.699 68.941 0.758 RESID 383 (T): H 8.274 8.274 8.630 -0.356 RESID 384 (N): N 119.031 119.031 121.164 -2.133 RESID 384 (N): HA 4.607 4.607 4.812 -0.205 RESID 384 (N): C 174.829 174.829 173.347 1.482 RESID 384 (N): CA 53.155 53.155 52.768 0.387 RESID 384 (N): CB 37.871 37.871 37.318 0.553 RESID 384 (N): H 8.457 8.457 8.494 -0.037 RESID 385 (M): N 119.922 119.922 120.743 -0.821 RESID 385 (M): HA 4.558 4.558 4.758 -0.200 RESID 385 (M): C 174.921 174.921 174.487 0.434 RESID 385 (M): CA 55.271 55.271 54.047 1.224 RESID 385 (M): CB 30.991 30.991 34.270 -3.279 RESID 385 (M): H 8.073 8.073 7.474 0.599 RESID 386 (T): N 113.771 113.771 117.196 -3.425 RESID 386 (T): HA 4.693 4.693 4.649 0.044 RESID 386 (T): C 175.459 175.459 174.707 0.752 RESID 386 (T): CA 59.043 59.043 59.436 -0.393 RESID 386 (T): CB 72.393 72.393 71.986 0.407 RESID 386 (T): H 7.076 7.076 8.204 -1.128 RESID 387 (Y): N 123.521 123.521 122.066 1.455 RESID 387 (Y): HA 4.127 4.127 4.174 -0.047 RESID 387 (Y): C 177.432 177.432 177.307 0.125 RESID 387 (Y): CA 62.527 62.527 61.521 1.006 RESID 387 (Y): CB 37.289 37.289 38.763 -1.474 RESID 387 (Y): H 9.726 9.726 8.981 0.745 RESID 388 (E): N 121.083 121.083 120.329 0.754 RESID 388 (E): HA 3.825 3.825 3.914 -0.089 RESID 388 (E): C 179.225 179.225 179.262 -0.037 RESID 388 (E): CA 60.476 60.476 59.858 0.618 RESID 388 (E): CB 29.087 29.087 29.248 -0.161 RESID 388 (E): H 8.843 8.843 8.813 0.030 RESID 389 (K): N 119.209 119.209 119.513 -0.304 RESID 389 (K): HA 3.971 3.971 3.986 -0.015 RESID 389 (K): C 179.944 179.944 178.825 1.119 RESID 389 (K): CA 59.897 59.897 58.962 0.936 RESID 389 (K): CB 33.359 33.359 32.151 1.208 RESID 389 (K): H 7.605 7.605 7.553 0.052 RESID 390 (M): N 122.401 122.401 120.136 2.265 RESID 390 (M): HA 3.944 3.944 3.878 0.066 RESID 390 (M): C 177.716 177.716 176.966 0.750 RESID 390 (M): CA 59.547 59.547 59.125 0.422 RESID 390 (M): CB 33.315 33.315 32.328 0.987 RESID 390 (M): H 8.229 8.229 7.836 0.393 RESID 391 (S): N 114.652 114.652 114.303 0.349 RESID 391 (S): HA 3.771 3.771 3.869 -0.098 RESID 391 (S): C 176.449 176.449 176.370 0.079 RESID 391 (S): CA 61.554 61.554 60.878 0.676 RESID 391 (S): CB 62.278 62.278 62.013 0.265 RESID 391 (S): H 8.829 8.829 8.342 0.487 RESID 392 (R): N 122.213 122.213 122.612 -0.399 RESID 392 (R): HA 3.945 3.945 4.026 -0.081 RESID 392 (R): C 178.600 178.600 177.941 0.659 RESID 392 (R): CA 59.571 59.571 58.312 1.260 RESID 392 (R): CB 29.914 29.914 28.999 0.915 RESID 392 (R): H 7.413 7.413 7.655 -0.242 RESID 393 (A): N 122.327 122.327 122.324 0.003 RESID 393 (A): HA 4.157 4.157 3.822 0.335 RESID 393 (A): C 180.147 180.147 178.935 1.212 RESID 393 (A): CA 54.749 54.749 54.460 0.289 RESID 393 (A): CB 18.529 18.529 18.144 0.385 RESID 393 (A): H 7.256 7.256 7.299 -0.043 RESID 394 (L): N 117.582 117.582 118.367 -0.785 RESID 394 (L): HA 3.769 3.769 3.387 0.382 RESID 394 (L): C 178.139 178.139 178.639 -0.500 RESID 394 (L): CA 58.012 58.012 57.348 0.664 RESID 394 (L): CB 41.396 41.396 41.062 0.334 RESID 394 (L): H 7.768 7.768 7.949 -0.181 RESID 395 (R): N 116.204 116.204 116.425 -0.221 RESID 395 (R): HA 3.445 3.445 3.520 -0.075 RESID 395 (R): C 179.423 179.423 179.277 0.146 RESID 395 (R): CA 58.829 58.829 58.279 0.550 RESID 395 (R): CB 29.776 29.776 29.114 0.662 RESID 395 (R): H 7.595 7.595 7.925 -0.330 RESID 396 (H): N 118.573 118.573 120.366 -1.793 RESID 396 (H): HA 4.401 4.401 4.411 -0.010 RESID 396 (H): C 177.218 177.218 177.408 -0.190 RESID 396 (H): CA 58.821 58.821 59.199 -0.378 RESID 396 (H): CB 29.753 29.753 29.610 0.143 RESID 396 (H): H 7.362 7.362 7.165 0.197 RESID 397 (Y): N 115.773 115.773 119.264 -3.491 RESID 397 (Y): HA 4.259 4.259 4.095 0.164 RESID 397 (Y): C 178.802 178.802 178.232 0.570 RESID 397 (Y): CA 60.329 60.329 59.672 0.657 RESID 397 (Y): CB 37.379 37.379 36.758 0.621 RESID 397 (Y): H 7.568 7.568 7.900 -0.332 RESID 398 (Y): N 121.825 121.825 118.227 3.598 RESID 398 (Y): HA 5.413 5.413 4.641 0.772 RESID 398 (Y): C 181.169 181.169 178.744 2.425 RESID 398 (Y): CA 57.775 57.775 59.802 -2.027 RESID 398 (Y): CB 36.972 36.972 37.172 -0.200 RESID 398 (Y): H 8.116 8.116 7.469 0.647 RESID 399 (K): N 120.934 120.934 118.039 2.895 RESID 399 (K): HA 4.127 4.127 4.097 0.030 RESID 399 (K): C 177.928 177.928 177.838 0.090 RESID 399 (K): CA 58.912 58.912 59.076 -0.164 RESID 399 (K): CB 32.188 32.188 32.033 0.155 RESID 399 (K): H 7.771 7.771 8.259 -0.488 RESID 400 (L): N 116.022 116.022 116.700 -0.678 RESID 400 (L): HA 4.291 4.291 4.344 -0.053 RESID 400 (L): C 175.827 175.827 176.622 -0.795 RESID 400 (L): CA 54.675 54.675 54.269 0.406 RESID 400 (L): CB 43.081 43.081 40.864 2.217 RESID 400 (L): H 7.144 7.144 7.550 -0.406 RESID 401 (N): N 115.201 115.201 114.756 0.445 RESID 401 (N): HA 4.352 4.352 4.365 -0.013 RESID 401 (N): C 173.517 173.517 174.855 -1.338 RESID 401 (N): CA 54.602 54.602 54.739 -0.136 RESID 401 (N): CB 37.381 37.381 37.186 0.195 RESID 401 (N): H 8.047 8.047 7.883 0.164 RESID 402 (I): N 113.907 113.907 115.516 -1.609 RESID 402 (I): HA 4.059 4.059 4.016 0.043 RESID 402 (I): C 176.279 176.279 175.565 0.714 RESID 402 (I): CA 63.797 63.797 62.730 1.067 RESID 402 (I): CB 40.395 40.395 39.809 0.586 RESID 402 (I): H 7.986 7.986 8.344 -0.358 RESID 403 (I): N 116.766 116.766 115.707 1.059 RESID 403 (I): HA 5.042 5.042 4.692 0.350 RESID 403 (I): C 173.945 173.945 174.178 -0.233 RESID 403 (I): CA 59.247 59.247 59.342 -0.095 RESID 403 (I): CB 43.414 43.414 42.277 1.137 RESID 403 (I): H 7.042 7.042 7.281 -0.239 RESID 404 (R): N 123.256 123.256 122.649 0.607 RESID 404 (R): HA 4.751 4.751 4.617 0.134 RESID 404 (R): C 174.757 174.757 174.106 0.651 RESID 404 (R): CA 54.274 54.274 54.110 0.164 RESID 404 (R): CB 34.492 34.492 34.203 0.289 RESID 404 (R): H 8.931 8.931 9.065 -0.134 RESID 405 (K): N 125.627 125.627 121.356 4.271 RESID 405 (K): HA 4.076 4.076 4.297 -0.221 RESID 405 (K): C 176.481 176.481 175.800 0.681 RESID 405 (K): CA 56.446 56.446 53.923 2.522 RESID 405 (K): CB 32.758 32.758 33.703 -0.945 RESID 405 (K): H 8.294 8.294 8.099 0.195 RESID 406 (E): N 128.187 128.187 125.164 3.023 RESID 406 (E): HA 4.447 4.447 4.499 -0.052 RESID 406 (E): C 174.401 174.401 174.783 -0.382 RESID 406 (E): CA 53.751 53.751 53.571 0.180 RESID 406 (E): CB 29.951 29.951 28.899 1.052 RESID 406 (E): H 8.016 8.016 7.817 0.199 RESID 407 (P): HA 4.288 4.288 4.331 -0.043 RESID 407 (P): C 177.654 177.654 177.588 0.066 RESID 407 (P): CA 63.433 63.433 63.257 0.176 RESID 407 (P): CB 32.152 32.152 31.698 0.454 RESID 408 (G): N 109.679 109.679 114.640 -4.961 RESID 408 (G): C 173.976 173.976 173.957 0.019 RESID 408 (G): CA 45.539 45.539 45.089 0.450 RESID 408 (G): H 8.514 8.514 8.622 -0.108 RESID 409 (Q): N 116.897 116.897 120.370 -3.473 RESID 409 (Q): HA 4.489 4.489 4.221 0.268 RESID 409 (Q): C 175.371 175.371 175.676 -0.305 RESID 409 (Q): CA 54.472 54.472 56.110 -1.638 RESID 409 (Q): CB 31.301 31.301 29.456 1.845 RESID 409 (Q): H 7.572 7.572 7.520 0.052 RESID 410 (R): N 120.458 120.458 120.689 -0.231 RESID 410 (R): HA 4.275 4.275 4.233 0.042 RESID 410 (R): C 176.227 176.227 176.917 -0.690 RESID 410 (R): CA 56.891 56.891 57.665 -0.774 RESID 410 (R): CB 31.475 31.475 30.782 0.693 RESID 410 (R): H 8.254 8.254 8.499 -0.245 RESID 411 (L): N 119.424 119.424 120.040 -0.616 RESID 411 (L): HA 4.048 4.048 4.535 -0.487 RESID 411 (L): C 173.277 173.277 174.947 -1.670 RESID 411 (L): CA 55.111 55.111 53.708 1.403 RESID 411 (L): CB 40.298 40.298 42.578 -2.280 RESID 411 (L): H 8.467 8.467 7.667 0.800 RESID 412 (L): N 119.126 119.126 121.558 -2.432 RESID 412 (L): HA 5.036 5.036 4.829 0.207 RESID 412 (L): C 175.323 175.323 174.481 0.842 RESID 412 (L): CA 53.175 53.175 53.406 -0.231 RESID 412 (L): CB 45.482 45.482 43.490 1.992 RESID 412 (L): H 6.769 6.769 7.130 -0.361 RESID 413 (F): N 122.107 122.107 123.853 -1.746 RESID 413 (F): HA 4.848 4.848 4.973 -0.125 RESID 413 (F): C 172.764 172.764 173.783 -1.019 RESID 413 (F): CA 55.848 55.848 56.052 -0.204 RESID 413 (F): CB 44.675 44.675 42.682 1.993 RESID 413 (F): H 8.648 8.648 8.865 -0.217 RESID 414 (R): N 119.466 119.466 122.681 -3.215 RESID 414 (R): HA 5.578 5.578 5.298 0.280 RESID 414 (R): C 177.476 177.476 175.379 2.097 RESID 414 (R): CA 54.198 54.198 54.123 0.075 RESID 414 (R): CB 36.128 36.128 33.500 2.628 RESID 414 (R): H 9.117 9.117 8.376 0.741 RESID 415 (F): N 124.357 124.357 127.173 -2.816 RESID 415 (F): HA 5.037 5.037 4.729 0.308 RESID 415 (F): C 176.084 176.084 176.089 -0.005 RESID 415 (F): CA 59.719 59.719 60.469 -0.750 RESID 415 (F): CB 40.812 40.812 38.993 1.819 RESID 415 (F): H 8.984 8.984 9.389 -0.405 RESID 416 (M): N 121.301 121.301 123.723 -2.422 RESID 416 (M): HA 4.670 4.670 4.184 0.486 RESID 416 (M): C 176.543 176.543 176.799 -0.256 RESID 416 (M): CA 54.863 54.863 58.346 -3.483 RESID 416 (M): CB 31.711 31.711 32.821 -1.109 RESID 416 (M): H 8.671 8.671 8.411 0.260 RESID 417 (K): N 117.759 117.759 115.657 2.102 RESID 417 (K): HA 4.856 4.856 4.572 0.284 RESID 417 (K): C 175.445 175.445 175.032 0.413 RESID 417 (K): CA 54.550 54.550 55.050 -0.500 RESID 417 (K): CB 37.828 37.828 35.519 2.309 RESID 417 (K): H 7.656 7.656 7.685 -0.029 RESID 418 (T): N 112.506 112.506 111.254 1.252 RESID 418 (T): HA 4.372 4.372 4.877 -0.505 RESID 418 (T): C 173.594 173.594 173.520 0.074 RESID 418 (T): CA 59.640 59.640 58.977 0.663 RESID 418 (T): CB 68.065 68.065 68.936 -0.871 RESID 418 (T): H 8.685 8.685 8.127 0.558 RESID 419 (P): HA 3.748 3.748 3.927 -0.179 RESID 419 (P): C 177.219 177.219 178.449 -1.230 RESID 419 (P): CA 65.592 65.592 66.335 -0.743 RESID 419 (P): CB 31.739 31.739 31.753 -0.014 RESID 420 (D): N 114.631 114.631 116.267 -1.636 RESID 420 (D): HA 4.265 4.265 4.437 -0.172 RESID 420 (D): C 177.962 177.962 177.958 0.004 RESID 420 (D): CA 56.371 56.371 56.938 -0.567 RESID 420 (D): CB 40.662 40.662 40.707 -0.045 RESID 420 (D): H 7.962 7.962 8.664 -0.702 RESID 421 (E): N 119.501 119.501 118.984 0.517 RESID 421 (E): HA 4.043 4.043 4.141 -0.098 RESID 421 (E): C 178.599 178.599 179.341 -0.742 RESID 421 (E): CA 58.113 58.113 58.596 -0.483 RESID 421 (E): CB 30.721 30.721 30.232 0.489 RESID 421 (E): H 7.661 7.661 7.813 -0.152 RESID 422 (I): N 120.594 120.594 121.409 -0.815 RESID 422 (I): HA 3.641 3.641 3.622 0.019 RESID 422 (I): C 177.752 177.752 177.488 0.264 RESID 422 (I): CA 62.931 62.931 65.334 -2.403 RESID 422 (I): CB 38.185 38.185 37.913 0.272 RESID 422 (I): H 7.861 7.861 8.255 -0.394 RESID 423 (M): N 119.187 119.187 114.269 4.918 RESID 423 (M): HA 4.391 4.391 4.471 -0.080 RESID 423 (M): C 176.982 176.982 176.481 0.501 RESID 423 (M): CA 56.491 56.491 56.883 -0.392 RESID 423 (M): CB 32.584 32.584 32.350 0.234 RESID 423 (M): H 8.158 8.158 8.296 -0.138 RESID 424 (S): N 114.933 114.933 114.629 0.304 RESID 424 (S): HA 4.394 4.394 4.521 -0.127 RESID 424 (S): C 175.238 175.238 175.240 -0.002 RESID 424 (S): CA 59.423 59.423 58.435 0.988 RESID 424 (S): CB 63.695 63.695 63.385 0.310 RESID 424 (S): H 7.854 7.854 7.654 0.200 RESID 425 (G): N 110.045 110.045 109.444 0.601 RESID 425 (G): C 174.194 174.194 175.652 -1.458 RESID 425 (G): CA 45.432 45.432 45.291 0.141 RESID 425 (G): H 8.061 8.061 7.516 0.545 RESID 426 (R): N 119.987 119.987 121.832 -1.845 RESID 426 (R): HA 4.475 4.475 4.144 0.331 RESID 426 (R): C 177.308 177.308 177.482 -0.174 RESID 426 (R): CA 56.195 56.195 58.254 -2.059 RESID 426 (R): CB 30.354 30.354 30.337 0.017 RESID 426 (R): H 8.092 8.092 7.998 0.094 RESID 427 (T): N 114.398 114.398 112.168 2.230 RESID 427 (T): HA 4.298 4.298 4.659 -0.361 RESID 427 (T): C 174.913 174.913 174.435 0.478 RESID 427 (T): CA 62.673 62.673 60.377 2.296 RESID 427 (T): CB 69.473 69.473 69.138 0.335 RESID 427 (T): H 8.319 8.319 7.858 0.461 RESID 428 (D): N 121.983 121.983 122.359 -0.376 RESID 428 (D): HA 4.508 4.508 4.757 -0.249 RESID 428 (D): C 176.956 176.956 177.481 -0.525 RESID 428 (D): CA 55.433 55.433 57.268 -1.835 RESID 428 (D): CB 40.746 40.746 41.283 -0.538 RESID 428 (D): H 8.488 8.488 7.690 0.798 RESID 429 (R): N 119.821 119.821 117.370 2.451 RESID 429 (R): HA 4.277 4.277 4.361 -0.084 RESID 429 (R): C 177.078 177.078 178.837 -1.759 RESID 429 (R): CA 56.984 56.984 58.218 -1.234 RESID 429 (R): CB 30.224 30.224 30.317 -0.093 RESID 429 (R): H 8.088 8.088 8.439 -0.351 RESID 430 (L): N 120.887 120.887 121.588 -0.701 RESID 430 (L): HA 4.176 4.176 4.230 -0.054 RESID 430 (L): C 177.732 177.732 178.358 -0.626 RESID 430 (L): CA 56.324 56.324 57.921 -1.597 RESID 430 (L): CB 42.262 42.262 42.003 0.259 RESID 430 (L): H 7.945 7.945 8.006 -0.061 RESID 431 (E): N 119.799 119.799 115.576 4.223 RESID 431 (E): HA 4.082 4.082 3.966 0.116 RESID 431 (E): C 177.281 177.281 176.970 0.311 RESID 431 (E): CA 58.011 58.011 58.850 -0.839 RESID 431 (E): CB 30.191 30.191 29.193 0.998 RESID 431 (E): H 8.268 8.268 7.892 0.376 RESID 432 (H): N 118.048 118.048 115.381 2.667 RESID 432 (H): HA 4.584 4.584 4.573 0.011 RESID 432 (H): C 175.678 175.678 178.111 -2.433 RESID 432 (H): CA 56.571 56.571 58.646 -2.075 RESID 432 (H): CB 29.352 29.352 30.951 -1.599 RESID 432 (H): H 8.166 8.166 7.776 0.390 RESID 433 (L): N 122.228 122.228 120.203 2.025 RESID 433 (L): HA 4.176 4.176 4.296 -0.120 RESID 433 (L): C 177.904 177.904 178.808 -0.904 RESID 433 (L): CA 56.237 56.237 57.799 -1.562 RESID 433 (L): CB 42.305 42.305 41.548 0.757 RESID 433 (L): H 8.072 8.072 7.695 0.377 RESID 434 (E): N 119.413 119.413 118.822 0.591 RESID 434 (E): HA 4.309 4.309 4.215 0.094 RESID 434 (E): C 176.560 176.560 178.470 -1.910 RESID 434 (E): CA 57.098 57.098 58.238 -1.140 RESID 434 (E): CB 30.301 30.301 28.795 1.506 RESID 434 (E): H 8.331 8.331 8.542 -0.211 RESID 435 (S): N 115.859 115.859 114.774 1.085 RESID 435 (S): HA 4.443 4.443 4.152 0.291 RESID 435 (S): C 173.630 173.630 174.257 -0.627 RESID 435 (S): CA 58.591 58.591 59.346 -0.755 RESID 435 (S): CB 64.066 64.066 62.957 1.109 RESID 435 (S): H 7.976 7.976 7.591 0.385 N HA C CA CB H RESID 336 (L): -1.570 0.010 1.461 -0.811 1.655 0.054 RESID 337 (L): ----- 0.429 -0.284 0.336 -1.500 ----- RESID 338 (W): -3.068 -0.518 -2.422 0.086 0.304 0.078 RESID 339 (D): ----- -0.360 -0.569 -0.860 1.533 ----- RESID 340 (Y): 0.314 -0.139 -0.532 1.262 1.092 0.181 RESID 341 (V): -3.194 -0.102 -0.377 0.477 0.038 0.279 RESID 342 (Y): -0.423 -0.190 0.780 0.742 0.568 -0.404 RESID 343 (Q): 0.139 -0.287 2.010 0.450 -0.295 0.567 RESID 344 (L): 1.953 -0.341 1.226 1.266 0.308 0.174 RESID 345 (L): 0.905 -0.339 -0.572 0.767 0.663 -0.546 RESID 346 (S): -0.125 -0.035 -2.342 -1.139 -0.007 -0.003 RESID 347 (D): 0.936 0.178 -1.098 -1.047 1.235 -0.544 RESID 348 (S): -2.749 0.074 0.135 1.552 0.212 -0.219 RESID 349 (R): 1.482 0.144 1.401 0.453 0.492 0.045 RESID 350 (Y): 0.167 0.202 1.374 2.172 -0.539 0.614 RESID 351 (E): -0.230 -0.037 -1.209 1.253 0.955 -0.091 RESID 352 (N): -1.450 -0.065 -1.443 -0.898 -1.505 0.549 RESID 353 (F): 0.037 -0.016 0.653 1.669 0.265 0.829 RESID 354 (I): 2.039 -0.011 -2.648 -0.857 -1.352 -0.091 RESID 355 (R): 0.419 0.128 1.133 -0.673 0.117 -0.408 RESID 356 (W): -1.886 0.017 -0.374 0.096 1.108 0.180 RESID 357 (E): 0.706 0.253 0.186 -1.094 0.796 0.714 RESID 358 (D): -4.673 -0.152 0.418 -0.047 -0.159 -0.589 RESID 359 (K): 1.807 0.350 1.116 1.006 0.587 0.523 RESID 360 (E): 1.588 -0.034 -0.133 0.821 -0.345 0.137 RESID 361 (S): 0.265 0.121 -1.368 -0.793 0.672 -1.241 RESID 362 (K): -0.680 0.027 0.172 0.400 0.295 0.346 RESID 363 (I): -1.651 0.448 1.226 -0.837 0.665 -0.243 RESID 364 (F): 2.650 -0.129 -2.574 -0.301 1.206 0.527 RESID 365 (R): -1.165 0.361 1.136 -0.240 3.344 0.137 RESID 366 (I): -1.929 -0.093 -1.477 0.939 0.137 -0.416 RESID 367 (V): 1.420 -0.264 -0.409 -0.427 0.756 -0.592 RESID 368 (D): -2.740 0.150 -1.332 -1.041 -0.820 -0.789 RESID 369 (P): ----- -0.252 -0.443 0.628 -0.717 ----- RESID 370 (N): -2.066 0.103 0.788 0.173 -0.142 0.149 RESID 371 (G): 3.227 ----- 0.404 1.576 ----- -0.666 RESID 372 (L): 0.672 -0.182 -0.869 0.947 0.829 1.048 RESID 373 (A): -1.438 0.245 -0.001 0.116 -0.454 -0.457 RESID 374 (R): -0.619 0.037 1.232 0.251 0.349 0.172 RESID 375 (L): -0.114 -0.192 1.121 0.300 0.151 0.365 RESID 376 (W): 0.542 0.386 -0.815 -0.292 0.657 -0.019 RESID 377 (G): -0.286 ----- 0.013 1.194 ----- 0.054 RESID 378 (N): -0.125 -0.038 1.104 -0.147 -0.328 -0.032 RESID 379 (H): 2.019 -0.135 -0.378 0.209 -0.529 -0.029 RESID 380 (K): -0.423 -0.208 -0.278 -1.972 -1.717 -0.103 RESID 381 (N): 0.138 -0.058 0.374 0.271 0.102 -0.005 RESID 382 (R): -0.628 -0.075 -0.044 0.258 0.039 0.231 RESID 383 (T): -3.620 0.105 -1.018 -2.653 0.758 -0.356 RESID 384 (N): -2.133 -0.205 1.482 0.387 0.553 -0.037 RESID 385 (M): -0.821 -0.200 0.434 1.224 -3.279 0.599 RESID 386 (T): -3.425 0.044 0.752 -0.393 0.407 -1.128 RESID 387 (Y): 1.455 -0.047 0.125 1.006 -1.474 0.745 RESID 388 (E): 0.754 -0.089 -0.037 0.618 -0.161 0.030 RESID 389 (K): -0.304 -0.015 1.119 0.936 1.208 0.052 RESID 390 (M): 2.265 0.066 0.750 0.422 0.987 0.393 RESID 391 (S): 0.349 -0.098 0.079 0.676 0.265 0.487 RESID 392 (R): -0.399 -0.081 0.659 1.260 0.915 -0.242 RESID 393 (A): 0.003 0.335 1.212 0.289 0.385 -0.043 RESID 394 (L): -0.785 0.382 -0.500 0.664 0.334 -0.181 RESID 395 (R): -0.221 -0.075 0.146 0.550 0.662 -0.330 RESID 396 (H): -1.793 -0.010 -0.190 -0.378 0.143 0.197 RESID 397 (Y): -3.491 0.164 0.570 0.657 0.621 -0.332 RESID 398 (Y): 3.598 0.772 2.425 -2.027 -0.200 0.647 RESID 399 (K): 2.895 0.030 0.090 -0.164 0.155 -0.488 RESID 400 (L): -0.678 -0.053 -0.795 0.406 2.217 -0.406 RESID 401 (N): 0.445 -0.013 -1.338 -0.136 0.195 0.164 RESID 402 (I): -1.609 0.043 0.714 1.067 0.586 -0.358 RESID 403 (I): 1.059 0.350 -0.233 -0.095 1.137 -0.239 RESID 404 (R): 0.607 0.134 0.651 0.164 0.289 -0.134 RESID 405 (K): 4.271 -0.221 0.681 2.522 -0.945 0.195 RESID 406 (E): 3.023 -0.052 -0.382 0.180 1.052 0.199 RESID 407 (P): ----- -0.043 0.066 0.176 0.454 ----- RESID 408 (G): -4.961 ----- 0.019 0.450 ----- -0.108 RESID 409 (Q): -3.473 0.268 -0.305 -1.638 1.845 0.052 RESID 410 (R): -0.231 0.042 -0.690 -0.774 0.693 -0.245 RESID 411 (L): -0.616 -0.487 -1.670 1.403 -2.280 0.800 RESID 412 (L): -2.432 0.207 0.842 -0.231 1.992 -0.361 RESID 413 (F): -1.746 -0.125 -1.019 -0.204 1.993 -0.217 RESID 414 (R): -3.215 0.280 2.097 0.075 2.628 0.741 RESID 415 (F): -2.816 0.308 -0.005 -0.750 1.819 -0.405 RESID 416 (M): -2.422 0.486 -0.256 -3.483 -1.109 0.260 RESID 417 (K): 2.102 0.284 0.413 -0.500 2.309 -0.029 RESID 418 (T): 1.252 -0.505 0.074 0.663 -0.871 0.558 RESID 419 (P): ----- -0.179 -1.230 -0.743 -0.014 ----- RESID 420 (D): -1.636 -0.172 0.004 -0.567 -0.045 -0.702 RESID 421 (E): 0.517 -0.098 -0.742 -0.483 0.489 -0.152 RESID 422 (I): -0.815 0.019 0.264 -2.403 0.272 -0.394 RESID 423 (M): 4.918 -0.080 0.501 -0.392 0.234 -0.138 RESID 424 (S): 0.304 -0.127 -0.002 0.988 0.310 0.200 RESID 425 (G): 0.601 ----- -1.458 0.141 ----- 0.545 RESID 426 (R): -1.845 0.331 -0.174 -2.059 0.017 0.094 RESID 427 (T): 2.230 -0.361 0.478 2.296 0.335 0.461 RESID 428 (D): -0.376 -0.249 -0.525 -1.835 -0.538 0.798 RESID 429 (R): 2.451 -0.084 -1.759 -1.234 -0.093 -0.351 RESID 430 (L): -0.701 -0.054 -0.626 -1.597 0.259 -0.061 RESID 431 (E): 4.223 0.116 0.311 -0.839 0.998 0.376 RESID 432 (H): 2.667 0.011 -2.433 -2.075 -1.599 0.390 RESID 433 (L): 2.025 -0.120 -0.904 -1.562 0.757 0.377 RESID 434 (E): 0.591 0.094 -1.910 -1.140 1.506 -0.211 RESID 435 (S): 1.085 0.291 -0.627 -0.755 1.109 0.385 DATA CS_STAT_INFO N RMS: 1.998 ppm Count: 96 Average Difference: 0.097 +/- 2.006 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 105 Average Difference: -0.037 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 101 Average Difference: 0.077 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 101 Average Difference: 0.026 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 97 Average Difference: -0.326 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 96 Average Difference: -0.037 +/- 0.445 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 124.931 -1.400 RESID 335 (R): HA 4.411 4.411 4.360 0.051 RESID 335 (R): C 176.473 176.473 175.762 0.711 RESID 335 (R): CA 56.571 56.571 55.576 0.995 RESID 335 (R): CB 31.352 31.352 30.790 0.562 RESID 335 (R): H 9.347 9.347 8.730 0.617 RESID 336 (L): N 121.545 121.545 121.628 -0.083 RESID 336 (L): HA 4.293 4.293 4.358 -0.065 RESID 336 (L): C 178.837 178.837 177.910 0.927 RESID 336 (L): CA 54.652 54.652 54.485 0.167 RESID 336 (L): CB 43.365 43.365 42.094 1.271 RESID 336 (L): H 8.556 8.556 8.194 0.362 RESID 337 (L): HA 3.441 3.441 2.486 0.955 RESID 337 (L): C 177.908 177.908 178.098 -0.190 RESID 337 (L): CA 58.771 58.771 58.609 0.162 RESID 337 (L): CB 40.192 40.192 41.691 -1.499 RESID 338 (W): N 114.624 114.624 115.856 -1.232 RESID 338 (W): HA 3.785 3.785 4.275 -0.490 RESID 338 (W): C 175.318 175.318 177.737 -2.419 RESID 338 (W): CA 59.891 59.891 59.633 0.258 RESID 338 (W): CB 28.359 28.359 28.207 0.152 RESID 338 (W): H 7.515 7.515 7.233 0.282 RESID 339 (D): HA 3.813 3.813 4.110 -0.297 RESID 339 (D): C 177.355 177.355 177.723 -0.368 RESID 339 (D): CA 56.291 56.291 57.159 -0.868 RESID 339 (D): CB 41.591 41.591 40.269 1.322 RESID 340 (Y): N 120.906 120.906 120.489 0.417 RESID 340 (Y): HA 3.897 3.897 4.048 -0.151 RESID 340 (Y): C 177.011 177.011 177.563 -0.552 RESID 340 (Y): CA 61.913 61.913 60.946 0.967 RESID 340 (Y): CB 39.482 39.482 38.498 0.983 RESID 340 (Y): H 8.005 8.005 8.130 -0.125 RESID 341 (V): N 115.016 115.016 118.364 -3.348 RESID 341 (V): HA 2.992 2.992 3.245 -0.253 RESID 341 (V): C 176.751 176.751 177.117 -0.366 RESID 341 (V): CA 66.910 66.910 65.826 1.084 RESID 341 (V): CB 30.968 30.968 30.175 0.793 RESID 341 (V): H 8.287 8.287 7.680 0.607 RESID 342 (Y): N 119.030 119.030 119.484 -0.454 RESID 342 (Y): HA 3.641 3.641 3.921 -0.280 RESID 342 (Y): C 178.659 178.659 177.691 0.968 RESID 342 (Y): CA 63.010 63.010 63.086 -0.076 RESID 342 (Y): CB 38.212 38.212 37.498 0.714 RESID 342 (Y): H 7.673 7.673 7.761 -0.088 RESID 343 (Q): N 119.113 119.113 118.622 0.491 RESID 343 (Q): HA 3.828 3.828 4.106 -0.278 RESID 343 (Q): C 179.955 179.955 177.318 2.637 RESID 343 (Q): CA 58.871 58.871 58.198 0.673 RESID 343 (Q): CB 27.514 27.514 27.856 -0.342 RESID 343 (Q): H 8.161 8.161 7.572 0.589 RESID 344 (L): N 121.401 121.401 118.400 3.001 RESID 344 (L): HA 3.611 3.611 4.127 -0.516 RESID 344 (L): C 179.789 179.789 179.229 0.560 RESID 344 (L): CA 58.043 58.043 56.493 1.550 RESID 344 (L): CB 41.598 41.598 41.548 0.050 RESID 344 (L): H 7.825 7.825 7.397 0.428 RESID 345 (L): N 116.853 116.853 120.278 -3.425 RESID 345 (L): HA 3.504 3.504 3.761 -0.257 RESID 345 (L): C 178.149 178.149 178.345 -0.196 RESID 345 (L): CA 56.473 56.473 56.828 -0.355 RESID 345 (L): CB 41.322 41.322 40.681 0.641 RESID 345 (L): H 7.503 7.503 8.240 -0.737 RESID 346 (S): N 112.491 112.491 111.278 1.213 RESID 346 (S): HA 4.522 4.522 4.701 -0.179 RESID 346 (S): C 172.441 172.441 173.547 -1.106 RESID 346 (S): CA 58.859 58.859 58.632 0.227 RESID 346 (S): CB 63.987 63.987 63.350 0.637 RESID 346 (S): H 7.277 7.277 7.726 -0.449 RESID 347 (D): N 122.161 122.161 120.911 1.250 RESID 347 (D): HA 4.966 4.966 4.874 0.092 RESID 347 (D): C 175.692 175.692 176.480 -0.788 RESID 347 (D): CA 52.805 52.805 53.240 -0.435 RESID 347 (D): CB 43.392 43.392 43.427 -0.035 RESID 347 (D): H 7.345 7.345 7.341 0.004 RESID 348 (S): N 120.164 120.164 122.091 -1.927 RESID 348 (S): HA 4.356 4.356 4.361 -0.005 RESID 348 (S): C 176.200 176.200 176.370 -0.170 RESID 348 (S): CA 61.207 61.207 60.660 0.548 RESID 348 (S): CB 63.226 63.226 63.373 -0.147 RESID 348 (S): H 8.686 8.686 8.896 -0.210 RESID 349 (R): N 122.701 122.701 121.369 1.332 RESID 349 (R): HA 4.105 4.105 3.945 0.160 RESID 349 (R): C 178.120 178.120 176.455 1.665 RESID 349 (R): CA 58.604 58.604 58.181 0.423 RESID 349 (R): CB 29.854 29.854 29.527 0.327 RESID 349 (R): H 8.597 8.597 8.095 0.502 RESID 350 (Y): N 116.257 116.257 116.184 0.073 RESID 350 (Y): HA 4.884 4.884 4.684 0.200 RESID 350 (Y): C 176.977 176.977 175.319 1.658 RESID 350 (Y): CA 58.758 58.758 56.690 2.068 RESID 350 (Y): CB 37.602 37.602 38.133 -0.530 RESID 350 (Y): H 8.285 8.285 7.544 0.741 RESID 351 (E): N 120.807 120.807 121.100 -0.293 RESID 351 (E): HA 4.454 4.454 4.338 0.116 RESID 351 (E): C 176.277 176.277 177.622 -1.345 RESID 351 (E): CA 59.135 59.135 58.512 0.623 RESID 351 (E): CB 29.674 29.674 28.935 0.739 RESID 351 (E): H 7.527 7.527 7.629 -0.102 RESID 352 (N): N 114.501 114.501 116.319 -1.818 RESID 352 (N): HA 4.471 4.471 4.503 -0.032 RESID 352 (N): C 174.426 174.426 175.948 -1.522 RESID 352 (N): CA 54.002 54.002 54.994 -0.992 RESID 352 (N): CB 36.943 36.943 38.464 -1.521 RESID 352 (N): H 8.647 8.647 8.067 0.580 RESID 353 (F): N 115.528 115.528 115.674 -0.146 RESID 353 (F): HA 4.751 4.751 4.740 0.011 RESID 353 (F): C 176.374 176.374 175.750 0.624 RESID 353 (F): CA 59.617 59.617 58.203 1.413 RESID 353 (F): CB 41.431 41.431 40.947 0.485 RESID 353 (F): H 8.578 8.578 7.692 0.886 RESID 354 (I): N 120.520 120.520 118.266 2.254 RESID 354 (I): HA 5.063 5.063 4.969 0.094 RESID 354 (I): C 170.331 170.331 172.934 -2.603 RESID 354 (I): CA 59.835 59.835 60.622 -0.787 RESID 354 (I): CB 40.605 40.605 41.713 -1.108 RESID 354 (I): H 8.436 8.436 8.533 -0.097 RESID 355 (R): N 121.401 121.401 121.230 0.171 RESID 355 (R): HA 4.916 4.916 4.836 0.080 RESID 355 (R): C 175.099 175.099 173.847 1.252 RESID 355 (R): CA 54.461 54.461 54.679 -0.218 RESID 355 (R): CB 33.662 33.662 33.529 0.133 RESID 355 (R): H 8.668 8.668 8.940 -0.272 RESID 356 (W): N 122.022 122.022 121.243 0.779 RESID 356 (W): HA 4.894 4.894 4.982 -0.088 RESID 356 (W): C 176.606 176.606 176.700 -0.094 RESID 356 (W): CA 57.835 57.835 56.974 0.861 RESID 356 (W): CB 30.564 30.564 30.123 0.440 RESID 356 (W): H 9.149 9.149 8.857 0.292 RESID 357 (E): N 125.415 125.415 123.168 2.247 RESID 357 (E): HA 4.686 4.686 4.493 0.193 RESID 357 (E): C 176.709 176.709 176.536 0.173 RESID 357 (E): CA 56.939 56.939 57.526 -0.587 RESID 357 (E): CB 31.545 31.545 30.974 0.571 RESID 357 (E): H 9.524 9.524 9.119 0.405 RESID 358 (D): N 116.214 116.214 120.708 -4.494 RESID 358 (D): HA 4.759 4.759 4.879 -0.120 RESID 358 (D): C 176.124 176.124 175.952 0.172 RESID 358 (D): CA 53.481 53.481 53.813 -0.332 RESID 358 (D): CB 41.921 41.921 41.567 0.354 RESID 358 (D): H 7.828 7.828 8.393 -0.565 RESID 359 (K): N 127.750 127.750 123.953 3.797 RESID 359 (K): HA 3.162 3.162 2.898 0.264 RESID 359 (K): C 178.683 178.683 177.590 1.093 RESID 359 (K): CA 60.173 60.173 59.481 0.692 RESID 359 (K): CB 32.728 32.728 32.035 0.694 RESID 359 (K): H 9.221 9.221 8.691 0.530 RESID 360 (E): N 119.608 119.608 116.092 3.516 RESID 360 (E): HA 3.923 3.923 4.059 -0.136 RESID 360 (E): C 178.598 178.598 177.247 1.351 RESID 360 (E): CA 59.512 59.512 58.320 1.192 RESID 360 (E): CB 29.188 29.188 29.459 -0.271 RESID 360 (E): H 8.343 8.343 8.614 -0.271 RESID 361 (S): N 113.313 113.313 113.357 -0.044 RESID 361 (S): HA 4.485 4.485 4.689 -0.204 RESID 361 (S): C 172.284 172.284 173.573 -1.289 RESID 361 (S): CA 58.745 58.745 57.837 0.907 RESID 361 (S): CB 63.728 63.728 63.723 0.005 RESID 361 (S): H 7.466 7.466 7.649 -0.183 RESID 362 (K): N 115.197 115.197 118.971 -3.774 RESID 362 (K): HA 3.894 3.894 3.865 0.029 RESID 362 (K): C 175.489 175.489 174.929 0.560 RESID 362 (K): CA 57.641 57.641 57.467 0.174 RESID 362 (K): CB 29.811 29.811 30.052 -0.240 RESID 362 (K): H 7.741 7.741 7.849 -0.108 RESID 363 (I): N 118.359 118.359 119.316 -0.957 RESID 363 (I): HA 5.356 5.356 5.021 0.335 RESID 363 (I): C 177.019 177.019 175.629 1.390 RESID 363 (I): CA 60.455 60.455 60.907 -0.452 RESID 363 (I): CB 40.081 40.081 39.602 0.479 RESID 363 (I): H 8.268 8.268 8.183 0.085 RESID 364 (F): N 128.287 128.287 125.581 2.706 RESID 364 (F): HA 5.576 5.576 5.628 -0.052 RESID 364 (F): C 170.447 170.447 172.922 -2.475 RESID 364 (F): CA 55.128 55.128 55.447 -0.319 RESID 364 (F): CB 44.010 44.010 43.050 0.960 RESID 364 (F): H 9.962 9.962 9.524 0.438 RESID 365 (R): N 120.900 120.900 121.780 -0.880 RESID 365 (R): HA 5.486 5.486 5.221 0.265 RESID 365 (R): C 176.462 176.462 175.562 0.900 RESID 365 (R): CA 53.609 53.609 53.705 -0.096 RESID 365 (R): CB 36.518 36.518 33.128 3.390 RESID 365 (R): H 9.427 9.427 9.136 0.291 RESID 366 (I): N 125.534 125.534 128.336 -2.802 RESID 366 (I): HA 4.209 4.209 4.151 0.058 RESID 366 (I): C 173.899 173.899 175.408 -1.509 RESID 366 (I): CA 63.033 63.033 62.921 0.112 RESID 366 (I): CB 37.889 37.889 37.639 0.250 RESID 366 (I): H 8.643 8.643 9.123 -0.480 RESID 367 (V): N 129.194 129.194 128.071 1.123 RESID 367 (V): HA 3.679 3.679 3.960 -0.281 RESID 367 (V): C 175.919 175.919 176.382 -0.463 RESID 367 (V): CA 64.068 64.068 64.484 -0.415 RESID 367 (V): CB 32.884 32.884 32.144 0.740 RESID 367 (V): H 7.841 7.841 8.400 -0.559 RESID 368 (D): N 114.969 114.969 117.690 -2.721 RESID 368 (D): HA 5.222 5.222 5.094 0.128 RESID 368 (D): C 173.227 173.227 174.612 -1.385 RESID 368 (D): CA 50.238 50.238 51.228 -0.990 RESID 368 (D): CB 42.181 42.181 42.847 -0.666 RESID 368 (D): H 7.316 7.316 8.188 -0.872 RESID 369 (P): HA 3.809 3.809 4.063 -0.254 RESID 369 (P): C 177.958 177.958 178.513 -0.555 RESID 369 (P): CA 65.612 65.612 64.987 0.625 RESID 369 (P): CB 31.068 31.068 31.788 -0.720 RESID 370 (N): N 115.480 115.480 117.856 -2.376 RESID 370 (N): HA 4.604 4.604 4.493 0.111 RESID 370 (N): C 178.566 178.566 177.776 0.790 RESID 370 (N): CA 56.471 56.471 56.420 0.050 RESID 370 (N): CB 38.068 38.068 38.217 -0.149 RESID 370 (N): H 8.094 8.094 7.997 0.097 RESID 371 (G): N 111.371 111.371 107.875 3.496 RESID 371 (G): C 176.018 176.018 175.696 0.322 RESID 371 (G): CA 47.862 47.862 46.286 1.576 RESID 371 (G): H 8.632 8.632 9.143 -0.511 RESID 372 (L): N 122.901 122.901 122.349 0.552 RESID 372 (L): HA 4.035 4.035 4.220 -0.185 RESID 372 (L): C 177.704 177.704 178.605 -0.901 RESID 372 (L): CA 57.913 57.913 57.094 0.819 RESID 372 (L): CB 42.136 42.136 41.340 0.796 RESID 372 (L): H 8.876 8.876 7.730 1.146 RESID 373 (A): N 120.103 120.103 121.706 -1.603 RESID 373 (A): HA 4.462 4.462 4.234 0.228 RESID 373 (A): C 179.091 179.091 179.064 0.027 RESID 373 (A): CA 55.441 55.441 55.305 0.136 RESID 373 (A): CB 18.098 18.098 18.611 -0.513 RESID 373 (A): H 8.062 8.062 8.606 -0.544 RESID 374 (R): N 118.071 118.071 118.843 -0.772 RESID 374 (R): HA 4.117 4.117 4.085 0.032 RESID 374 (R): C 179.414 179.414 178.347 1.067 RESID 374 (R): CA 59.297 59.297 59.043 0.254 RESID 374 (R): CB 30.069 30.069 29.832 0.237 RESID 374 (R): H 7.725 7.725 7.819 -0.094 RESID 375 (L): N 121.601 121.601 121.505 0.096 RESID 375 (L): HA 4.015 4.015 4.185 -0.170 RESID 375 (L): C 180.087 180.087 178.709 1.378 RESID 375 (L): CA 58.553 58.553 58.191 0.361 RESID 375 (L): CB 41.495 41.495 41.361 0.134 RESID 375 (L): H 7.877 7.877 7.590 0.287 RESID 376 (W): N 121.543 121.543 121.230 0.313 RESID 376 (W): HA 4.333 4.333 3.843 0.490 RESID 376 (W): C 177.572 177.572 178.402 -0.830 RESID 376 (W): CA 59.091 59.091 59.428 -0.337 RESID 376 (W): CB 30.305 30.305 29.660 0.645 RESID 376 (W): H 8.615 8.615 8.626 -0.011 RESID 377 (G): N 105.532 105.532 105.802 -0.270 RESID 377 (G): C 176.057 176.057 175.947 0.110 RESID 377 (G): CA 48.035 48.035 47.181 0.854 RESID 377 (G): H 8.877 8.877 8.979 -0.102 RESID 378 (N): N 119.996 119.996 120.684 -0.688 RESID 378 (N): HA 4.403 4.403 4.417 -0.014 RESID 378 (N): C 178.112 178.112 178.066 0.046 RESID 378 (N): CA 56.229 56.229 56.103 0.126 RESID 378 (N): CB 38.272 38.272 38.156 0.116 RESID 378 (N): H 8.176 8.176 7.820 0.356 RESID 379 (H): N 121.459 121.459 120.680 0.779 RESID 379 (H): HA 4.129 4.129 4.285 -0.156 RESID 379 (H): C 175.858 175.858 176.437 -0.579 RESID 379 (H): CA 59.234 59.234 58.972 0.262 RESID 379 (H): CB 29.473 29.473 29.543 -0.070 RESID 379 (H): H 8.138 8.138 8.604 -0.466 RESID 380 (K): N 115.130 115.130 114.791 0.339 RESID 380 (K): HA 3.797 3.797 4.072 -0.275 RESID 380 (K): C 175.468 175.468 175.368 0.100 RESID 380 (K): CA 54.085 54.085 55.834 -1.749 RESID 380 (K): CB 30.887 30.887 32.504 -1.617 RESID 380 (K): H 7.552 7.552 7.417 0.135 RESID 381 (N): N 116.632 116.632 116.539 0.093 RESID 381 (N): HA 4.264 4.264 4.236 0.028 RESID 381 (N): C 174.332 174.332 173.904 0.428 RESID 381 (N): CA 54.189 54.189 53.738 0.451 RESID 381 (N): CB 37.343 37.343 37.887 -0.544 RESID 381 (N): H 7.715 7.715 7.566 0.149 RESID 382 (R): N 117.701 117.701 118.360 -0.659 RESID 382 (R): HA 4.583 4.583 4.666 -0.083 RESID 382 (R): C 176.172 176.172 176.124 0.048 RESID 382 (R): CA 54.167 54.167 53.787 0.380 RESID 382 (R): CB 31.882 31.882 31.717 0.165 RESID 382 (R): H 8.465 8.465 8.351 0.114 RESID 383 (T): N 114.338 114.338 117.452 -3.114 RESID 383 (T): HA 4.208 4.208 4.235 -0.027 RESID 383 (T): C 174.496 174.496 174.850 -0.354 RESID 383 (T): CA 62.345 62.345 63.940 -1.595 RESID 383 (T): CB 69.699 69.699 69.260 0.439 RESID 383 (T): H 8.274 8.274 8.432 -0.158 RESID 384 (N): N 119.031 119.031 118.494 0.537 RESID 384 (N): HA 4.607 4.607 4.794 -0.187 RESID 384 (N): C 174.829 174.829 174.034 0.795 RESID 384 (N): CA 53.155 53.155 52.657 0.498 RESID 384 (N): CB 37.871 37.871 38.245 -0.374 RESID 384 (N): H 8.457 8.457 8.195 0.262 RESID 385 (M): N 119.922 119.922 119.447 0.475 RESID 385 (M): HA 4.558 4.558 4.643 -0.085 RESID 385 (M): C 174.921 174.921 175.528 -0.607 RESID 385 (M): CA 55.271 55.271 54.886 0.385 RESID 385 (M): CB 30.991 30.991 33.334 -2.343 RESID 385 (M): H 8.073 8.073 7.541 0.532 RESID 386 (T): N 113.771 113.771 117.290 -3.519 RESID 386 (T): HA 4.693 4.693 4.635 0.058 RESID 386 (T): C 175.459 175.459 174.451 1.008 RESID 386 (T): CA 59.043 59.043 59.504 -0.461 RESID 386 (T): CB 72.393 72.393 71.735 0.658 RESID 386 (T): H 7.076 7.076 8.191 -1.115 RESID 387 (Y): N 123.521 123.521 121.785 1.736 RESID 387 (Y): HA 4.127 4.127 4.244 -0.117 RESID 387 (Y): C 177.432 177.432 177.059 0.373 RESID 387 (Y): CA 62.527 62.527 61.572 0.955 RESID 387 (Y): CB 37.289 37.289 39.014 -1.726 RESID 387 (Y): H 9.726 9.726 8.987 0.739 RESID 388 (E): N 121.083 121.083 119.701 1.382 RESID 388 (E): HA 3.825 3.825 3.738 0.087 RESID 388 (E): C 179.225 179.225 178.703 0.522 RESID 388 (E): CA 60.476 60.476 59.881 0.595 RESID 388 (E): CB 29.087 29.087 29.174 -0.087 RESID 388 (E): H 8.843 8.843 8.147 0.696 RESID 389 (K): N 119.209 119.209 118.434 0.775 RESID 389 (K): HA 3.971 3.971 3.965 0.006 RESID 389 (K): C 179.944 179.944 178.993 0.951 RESID 389 (K): CA 59.897 59.897 58.940 0.957 RESID 389 (K): CB 33.359 33.359 32.085 1.274 RESID 389 (K): H 7.605 7.605 7.489 0.116 RESID 390 (M): N 122.401 122.401 120.693 1.708 RESID 390 (M): HA 3.944 3.944 3.942 0.002 RESID 390 (M): C 177.716 177.716 177.371 0.345 RESID 390 (M): CA 59.547 59.547 59.156 0.391 RESID 390 (M): CB 33.315 33.315 32.302 1.013 RESID 390 (M): H 8.229 8.229 7.723 0.506 RESID 391 (S): N 114.652 114.652 114.568 0.084 RESID 391 (S): HA 3.771 3.771 3.775 -0.004 RESID 391 (S): C 176.449 176.449 176.289 0.160 RESID 391 (S): CA 61.554 61.554 61.601 -0.047 RESID 391 (S): CB 62.278 62.278 62.825 -0.547 RESID 391 (S): H 8.829 8.829 8.150 0.679 RESID 392 (R): N 122.213 122.213 120.355 1.858 RESID 392 (R): HA 3.945 3.945 3.874 0.071 RESID 392 (R): C 178.600 178.600 178.400 0.200 RESID 392 (R): CA 59.571 59.571 58.200 1.371 RESID 392 (R): CB 29.914 29.914 29.177 0.737 RESID 392 (R): H 7.413 7.413 7.680 -0.267 RESID 393 (A): N 122.327 122.327 122.150 0.177 RESID 393 (A): HA 4.157 4.157 3.761 0.396 RESID 393 (A): C 180.147 180.147 179.125 1.022 RESID 393 (A): CA 54.749 54.749 54.641 0.108 RESID 393 (A): CB 18.529 18.529 17.925 0.604 RESID 393 (A): H 7.256 7.256 7.498 -0.242 RESID 394 (L): N 117.582 117.582 117.959 -0.377 RESID 394 (L): HA 3.769 3.769 3.507 0.262 RESID 394 (L): C 178.139 178.139 178.661 -0.522 RESID 394 (L): CA 58.012 58.012 57.250 0.762 RESID 394 (L): CB 41.396 41.396 41.197 0.199 RESID 394 (L): H 7.768 7.768 7.717 0.051 RESID 395 (R): N 116.204 116.204 116.848 -0.644 RESID 395 (R): HA 3.445 3.445 3.146 0.299 RESID 395 (R): C 179.423 179.423 179.274 0.149 RESID 395 (R): CA 58.829 58.829 58.413 0.416 RESID 395 (R): CB 29.776 29.776 29.283 0.493 RESID 395 (R): H 7.595 7.595 8.030 -0.435 RESID 396 (H): N 118.573 118.573 120.336 -1.763 RESID 396 (H): HA 4.401 4.401 4.360 0.041 RESID 396 (H): C 177.218 177.218 177.380 -0.162 RESID 396 (H): CA 58.821 58.821 58.764 0.057 RESID 396 (H): CB 29.753 29.753 29.610 0.143 RESID 396 (H): H 7.362 7.362 7.604 -0.242 RESID 397 (Y): N 115.773 115.773 119.196 -3.423 RESID 397 (Y): HA 4.259 4.259 4.078 0.181 RESID 397 (Y): C 178.802 178.802 178.233 0.569 RESID 397 (Y): CA 60.329 60.329 59.731 0.598 RESID 397 (Y): CB 37.379 37.379 36.687 0.692 RESID 397 (Y): H 7.568 7.568 7.622 -0.054 RESID 398 (Y): N 121.825 121.825 118.182 3.643 RESID 398 (Y): HA 5.413 5.413 4.752 0.661 RESID 398 (Y): C 181.169 181.169 178.856 2.313 RESID 398 (Y): CA 57.775 57.775 59.357 -1.582 RESID 398 (Y): CB 36.972 36.972 37.202 -0.230 RESID 398 (Y): H 8.116 8.116 7.435 0.681 RESID 399 (K): N 120.934 120.934 119.223 1.711 RESID 399 (K): HA 4.127 4.127 4.135 -0.008 RESID 399 (K): C 177.928 177.928 177.964 -0.036 RESID 399 (K): CA 58.912 58.912 59.051 -0.139 RESID 399 (K): CB 32.188 32.188 32.157 0.030 RESID 399 (K): H 7.771 7.771 8.181 -0.410 RESID 400 (L): N 116.022 116.022 116.787 -0.765 RESID 400 (L): HA 4.291 4.291 4.322 -0.031 RESID 400 (L): C 175.827 175.827 176.523 -0.696 RESID 400 (L): CA 54.675 54.675 54.475 0.200 RESID 400 (L): CB 43.081 43.081 40.798 2.283 RESID 400 (L): H 7.144 7.144 7.591 -0.447 RESID 401 (N): N 115.201 115.201 115.070 0.131 RESID 401 (N): HA 4.352 4.352 4.399 -0.047 RESID 401 (N): C 173.517 173.517 174.449 -0.932 RESID 401 (N): CA 54.602 54.602 55.049 -0.447 RESID 401 (N): CB 37.381 37.381 36.928 0.452 RESID 401 (N): H 8.047 8.047 7.715 0.332 RESID 402 (I): N 113.907 113.907 115.480 -1.573 RESID 402 (I): HA 4.059 4.059 4.022 0.037 RESID 402 (I): C 176.279 176.279 175.521 0.758 RESID 402 (I): CA 63.797 63.797 62.483 1.314 RESID 402 (I): CB 40.395 40.395 39.891 0.504 RESID 402 (I): H 7.986 7.986 8.443 -0.457 RESID 403 (I): N 116.766 116.766 116.105 0.661 RESID 403 (I): HA 5.042 5.042 4.785 0.257 RESID 403 (I): C 173.945 173.945 174.211 -0.266 RESID 403 (I): CA 59.247 59.247 59.244 0.003 RESID 403 (I): CB 43.414 43.414 42.342 1.072 RESID 403 (I): H 7.042 7.042 7.344 -0.302 RESID 404 (R): N 123.256 123.256 120.993 2.263 RESID 404 (R): HA 4.751 4.751 4.460 0.291 RESID 404 (R): C 174.757 174.757 173.663 1.094 RESID 404 (R): CA 54.274 54.274 54.485 -0.211 RESID 404 (R): CB 34.492 34.492 33.579 0.913 RESID 404 (R): H 8.931 8.931 9.256 -0.325 RESID 405 (K): N 125.627 125.627 121.321 4.306 RESID 405 (K): HA 4.076 4.076 4.403 -0.327 RESID 405 (K): C 176.481 176.481 176.036 0.445 RESID 405 (K): CA 56.446 56.446 53.913 2.534 RESID 405 (K): CB 32.758 32.758 33.774 -1.016 RESID 405 (K): H 8.294 8.294 8.084 0.210 RESID 406 (E): N 128.187 128.187 125.859 2.328 RESID 406 (E): HA 4.447 4.447 4.543 -0.096 RESID 406 (E): C 174.401 174.401 174.960 -0.559 RESID 406 (E): CA 53.751 53.751 53.228 0.523 RESID 406 (E): CB 29.951 29.951 28.249 1.702 RESID 406 (E): H 8.016 8.016 8.049 -0.033 RESID 407 (P): HA 4.288 4.288 4.352 -0.064 RESID 407 (P): C 177.654 177.654 176.850 0.804 RESID 407 (P): CA 63.433 63.433 63.048 0.385 RESID 407 (P): CB 32.152 32.152 31.096 1.056 RESID 408 (G): N 109.679 109.679 113.005 -3.326 RESID 408 (G): C 173.976 173.976 174.098 -0.122 RESID 408 (G): CA 45.539 45.539 44.852 0.687 RESID 408 (G): H 8.514 8.514 8.437 0.077 RESID 409 (Q): N 116.897 116.897 120.192 -3.295 RESID 409 (Q): HA 4.489 4.489 4.449 0.040 RESID 409 (Q): C 175.371 175.371 175.899 -0.528 RESID 409 (Q): CA 54.472 54.472 55.358 -0.886 RESID 409 (Q): CB 31.301 31.301 29.515 1.786 RESID 409 (Q): H 7.572 7.572 8.761 -1.189 RESID 410 (R): N 120.458 120.458 119.726 0.732 RESID 410 (R): HA 4.275 4.275 4.188 0.087 RESID 410 (R): C 176.227 176.227 177.135 -0.908 RESID 410 (R): CA 56.891 56.891 58.403 -1.512 RESID 410 (R): CB 31.475 31.475 30.309 1.166 RESID 410 (R): H 8.254 8.254 8.648 -0.394 RESID 411 (L): N 119.424 119.424 121.101 -1.677 RESID 411 (L): HA 4.048 4.048 4.541 -0.493 RESID 411 (L): C 173.277 173.277 175.038 -1.761 RESID 411 (L): CA 55.111 55.111 53.799 1.312 RESID 411 (L): CB 40.298 40.298 41.795 -1.497 RESID 411 (L): H 8.467 8.467 7.971 0.496 RESID 412 (L): N 119.126 119.126 121.868 -2.742 RESID 412 (L): HA 5.036 5.036 4.841 0.195 RESID 412 (L): C 175.323 175.323 174.545 0.778 RESID 412 (L): CA 53.175 53.175 53.374 -0.199 RESID 412 (L): CB 45.482 45.482 43.436 2.046 RESID 412 (L): H 6.769 6.769 7.146 -0.377 RESID 413 (F): N 122.107 122.107 123.652 -1.545 RESID 413 (F): HA 4.848 4.848 4.931 -0.083 RESID 413 (F): C 172.764 172.764 173.702 -0.938 RESID 413 (F): CA 55.848 55.848 56.209 -0.361 RESID 413 (F): CB 44.675 44.675 42.940 1.735 RESID 413 (F): H 8.648 8.648 9.076 -0.428 RESID 414 (R): N 119.466 119.466 121.659 -2.193 RESID 414 (R): HA 5.578 5.578 5.288 0.290 RESID 414 (R): C 177.476 177.476 175.085 2.391 RESID 414 (R): CA 54.198 54.198 54.066 0.132 RESID 414 (R): CB 36.128 36.128 33.943 2.185 RESID 414 (R): H 9.117 9.117 8.433 0.684 RESID 415 (F): N 124.357 124.357 126.653 -2.296 RESID 415 (F): HA 5.037 5.037 4.843 0.194 RESID 415 (F): C 176.084 176.084 176.096 -0.012 RESID 415 (F): CA 59.719 59.719 59.910 -0.191 RESID 415 (F): CB 40.812 40.812 39.296 1.516 RESID 415 (F): H 8.984 8.984 9.517 -0.533 RESID 416 (M): N 121.301 121.301 123.572 -2.271 RESID 416 (M): HA 4.670 4.670 4.253 0.417 RESID 416 (M): C 176.543 176.543 176.851 -0.308 RESID 416 (M): CA 54.863 54.863 57.249 -2.386 RESID 416 (M): CB 31.711 31.711 32.482 -0.771 RESID 416 (M): H 8.671 8.671 8.538 0.133 RESID 417 (K): N 117.759 117.759 115.859 1.900 RESID 417 (K): HA 4.856 4.856 4.753 0.103 RESID 417 (K): C 175.445 175.445 175.422 0.023 RESID 417 (K): CA 54.550 54.550 54.549 0.001 RESID 417 (K): CB 37.828 37.828 36.932 0.896 RESID 417 (K): H 7.656 7.656 7.677 -0.021 RESID 418 (T): N 112.506 112.506 111.918 0.588 RESID 418 (T): HA 4.372 4.372 5.092 -0.720 RESID 418 (T): C 173.594 173.594 173.945 -0.351 RESID 418 (T): CA 59.640 59.640 58.581 1.059 RESID 418 (T): CB 68.065 68.065 68.863 -0.798 RESID 418 (T): H 8.685 8.685 8.505 0.180 RESID 419 (P): HA 3.748 3.748 4.151 -0.403 RESID 419 (P): C 177.219 177.219 178.708 -1.489 RESID 419 (P): CA 65.592 65.592 66.262 -0.670 RESID 419 (P): CB 31.739 31.739 31.744 -0.005 RESID 420 (D): N 114.631 114.631 115.348 -0.717 RESID 420 (D): HA 4.265 4.265 4.365 -0.100 RESID 420 (D): C 177.962 177.962 177.263 0.699 RESID 420 (D): CA 56.371 56.371 56.940 -0.569 RESID 420 (D): CB 40.662 40.662 40.825 -0.163 RESID 420 (D): H 7.962 7.962 8.603 -0.641 RESID 421 (E): N 119.501 119.501 117.916 1.585 RESID 421 (E): HA 4.043 4.043 4.105 -0.062 RESID 421 (E): C 178.599 178.599 179.046 -0.447 RESID 421 (E): CA 58.113 58.113 58.278 -0.165 RESID 421 (E): CB 30.721 30.721 30.027 0.694 RESID 421 (E): H 7.661 7.661 7.678 -0.017 RESID 422 (I): N 120.594 120.594 120.526 0.068 RESID 422 (I): HA 3.641 3.641 3.689 -0.048 RESID 422 (I): C 177.752 177.752 177.882 -0.130 RESID 422 (I): CA 62.931 62.931 65.279 -2.348 RESID 422 (I): CB 38.185 38.185 37.875 0.310 RESID 422 (I): H 7.861 7.861 8.292 -0.431 RESID 423 (M): N 119.187 119.187 115.871 3.316 RESID 423 (M): HA 4.391 4.391 4.491 -0.100 RESID 423 (M): C 176.982 176.982 177.456 -0.474 RESID 423 (M): CA 56.491 56.491 56.936 -0.445 RESID 423 (M): CB 32.584 32.584 32.156 0.428 RESID 423 (M): H 8.158 8.158 8.476 -0.318 RESID 424 (S): N 114.933 114.933 115.705 -0.772 RESID 424 (S): HA 4.394 4.394 4.379 0.015 RESID 424 (S): C 175.238 175.238 175.553 -0.315 RESID 424 (S): CA 59.423 59.423 60.524 -1.101 RESID 424 (S): CB 63.695 63.695 63.823 -0.128 RESID 424 (S): H 7.854 7.854 7.632 0.222 RESID 425 (G): N 110.045 110.045 107.945 2.100 RESID 425 (G): C 174.194 174.194 174.697 -0.503 RESID 425 (G): CA 45.432 45.432 45.486 -0.054 RESID 425 (G): H 8.061 8.061 7.637 0.424 RESID 426 (R): N 119.987 119.987 120.579 -0.592 RESID 426 (R): HA 4.475 4.475 4.331 0.144 RESID 426 (R): C 177.308 177.308 178.255 -0.947 RESID 426 (R): CA 56.195 56.195 57.958 -1.763 RESID 426 (R): CB 30.354 30.354 30.458 -0.104 RESID 426 (R): H 8.092 8.092 7.998 0.094 RESID 427 (T): N 114.398 114.398 111.350 3.048 RESID 427 (T): HA 4.298 4.298 4.364 -0.066 RESID 427 (T): C 174.913 174.913 175.608 -0.695 RESID 427 (T): CA 62.673 62.673 64.834 -2.160 RESID 427 (T): CB 69.473 69.473 68.515 0.958 RESID 427 (T): H 8.319 8.319 7.706 0.613 RESID 428 (D): N 121.983 121.983 121.924 0.059 RESID 428 (D): HA 4.508 4.508 4.460 0.048 RESID 428 (D): C 176.956 176.956 177.218 -0.262 RESID 428 (D): CA 55.433 55.433 57.582 -2.149 RESID 428 (D): CB 40.746 40.746 40.847 -0.101 RESID 428 (D): H 8.488 8.488 8.725 -0.237 RESID 429 (R): N 119.821 119.821 116.826 2.995 RESID 429 (R): HA 4.277 4.277 4.341 -0.064 RESID 429 (R): C 177.078 177.078 179.195 -2.117 RESID 429 (R): CA 56.984 56.984 58.206 -1.222 RESID 429 (R): CB 30.224 30.224 30.219 0.005 RESID 429 (R): H 8.088 8.088 7.601 0.487 RESID 430 (L): N 120.887 120.887 122.075 -1.188 RESID 430 (L): HA 4.176 4.176 4.176 -0.000 RESID 430 (L): C 177.732 177.732 178.834 -1.102 RESID 430 (L): CA 56.324 56.324 58.109 -1.785 RESID 430 (L): CB 42.262 42.262 41.800 0.462 RESID 430 (L): H 7.945 7.945 8.167 -0.222 RESID 431 (E): N 119.799 119.799 116.468 3.331 RESID 431 (E): HA 4.082 4.082 4.008 0.074 RESID 431 (E): C 177.281 177.281 177.969 -0.688 RESID 431 (E): CA 58.011 58.011 58.878 -0.867 RESID 431 (E): CB 30.191 30.191 29.440 0.751 RESID 431 (E): H 8.268 8.268 8.692 -0.424 RESID 432 (H): N 118.048 118.048 115.335 2.713 RESID 432 (H): HA 4.584 4.584 4.661 -0.077 RESID 432 (H): C 175.678 175.678 177.338 -1.660 RESID 432 (H): CA 56.571 56.571 58.802 -2.231 RESID 432 (H): CB 29.352 29.352 31.479 -2.127 RESID 432 (H): H 8.166 8.166 7.996 0.170 RESID 433 (L): N 122.228 122.228 120.429 1.799 RESID 433 (L): HA 4.176 4.176 4.826 -0.650 RESID 433 (L): C 177.904 177.904 178.867 -0.963 RESID 433 (L): CA 56.237 56.237 57.414 -1.177 RESID 433 (L): CB 42.305 42.305 42.136 0.169 RESID 433 (L): H 8.072 8.072 7.599 0.473 RESID 434 (E): N 119.413 119.413 118.513 0.900 RESID 434 (E): HA 4.309 4.309 4.474 -0.165 RESID 434 (E): C 176.560 176.560 177.935 -1.375 RESID 434 (E): CA 57.098 57.098 56.294 0.804 RESID 434 (E): CB 30.301 30.301 28.557 1.744 RESID 434 (E): H 8.331 8.331 8.536 -0.205 RESID 435 (S): N 115.859 115.859 114.404 1.455 RESID 435 (S): HA 4.443 4.443 4.331 0.112 RESID 435 (S): C 173.630 173.630 174.533 -0.903 RESID 435 (S): CA 58.591 58.591 59.649 -1.058 RESID 435 (S): CB 64.066 64.066 63.802 0.264 RESID 435 (S): H 7.976 7.976 7.684 0.292 N HA C CA CB H RESID 336 (L): -0.083 -0.065 0.927 0.167 1.271 0.362 RESID 337 (L): ----- 0.955 -0.190 0.162 -1.499 ----- RESID 338 (W): -1.232 -0.490 -2.419 0.258 0.152 0.282 RESID 339 (D): ----- -0.297 -0.368 -0.868 1.322 ----- RESID 340 (Y): 0.417 -0.151 -0.552 0.967 0.983 -0.125 RESID 341 (V): -3.348 -0.253 -0.366 1.084 0.793 0.607 RESID 342 (Y): -0.454 -0.280 0.968 -0.076 0.714 -0.088 RESID 343 (Q): 0.491 -0.278 2.637 0.673 -0.342 0.589 RESID 344 (L): 3.001 -0.516 0.560 1.550 0.050 0.428 RESID 345 (L): -3.425 -0.257 -0.196 -0.355 0.641 -0.737 RESID 346 (S): 1.213 -0.179 -1.106 0.227 0.637 -0.449 RESID 347 (D): 1.250 0.092 -0.788 -0.435 -0.035 0.004 RESID 348 (S): -1.927 -0.005 -0.170 0.548 -0.147 -0.210 RESID 349 (R): 1.332 0.160 1.665 0.423 0.327 0.502 RESID 350 (Y): 0.073 0.200 1.658 2.068 -0.530 0.741 RESID 351 (E): -0.293 0.116 -1.345 0.623 0.739 -0.102 RESID 352 (N): -1.818 -0.032 -1.522 -0.992 -1.521 0.580 RESID 353 (F): -0.146 0.011 0.624 1.413 0.485 0.886 RESID 354 (I): 2.254 0.094 -2.603 -0.787 -1.108 -0.097 RESID 355 (R): 0.171 0.080 1.252 -0.218 0.133 -0.272 RESID 356 (W): 0.779 -0.088 -0.094 0.861 0.440 0.292 RESID 357 (E): 2.247 0.193 0.173 -0.587 0.571 0.405 RESID 358 (D): -4.494 -0.120 0.172 -0.332 0.354 -0.565 RESID 359 (K): 3.797 0.264 1.093 0.692 0.694 0.530 RESID 360 (E): 3.516 -0.136 1.351 1.192 -0.271 -0.271 RESID 361 (S): -0.044 -0.204 -1.289 0.907 0.005 -0.183 RESID 362 (K): -3.774 0.029 0.560 0.174 -0.240 -0.108 RESID 363 (I): -0.957 0.335 1.390 -0.452 0.479 0.085 RESID 364 (F): 2.706 -0.052 -2.475 -0.319 0.960 0.438 RESID 365 (R): -0.880 0.265 0.900 -0.096 3.390 0.291 RESID 366 (I): -2.802 0.058 -1.509 0.112 0.250 -0.480 RESID 367 (V): 1.123 -0.281 -0.463 -0.415 0.740 -0.559 RESID 368 (D): -2.721 0.128 -1.385 -0.990 -0.666 -0.872 RESID 369 (P): ----- -0.254 -0.555 0.625 -0.720 ----- RESID 370 (N): -2.376 0.111 0.790 0.050 -0.149 0.097 RESID 371 (G): 3.496 ----- 0.322 1.576 ----- -0.511 RESID 372 (L): 0.552 -0.185 -0.901 0.819 0.796 1.146 RESID 373 (A): -1.603 0.228 0.027 0.136 -0.513 -0.544 RESID 374 (R): -0.772 0.032 1.067 0.254 0.237 -0.094 RESID 375 (L): 0.096 -0.170 1.378 0.361 0.134 0.287 RESID 376 (W): 0.313 0.490 -0.830 -0.337 0.645 -0.011 RESID 377 (G): -0.270 ----- 0.110 0.854 ----- -0.102 RESID 378 (N): -0.688 -0.014 0.046 0.126 0.116 0.356 RESID 379 (H): 0.779 -0.156 -0.579 0.262 -0.070 -0.466 RESID 380 (K): 0.339 -0.275 0.100 -1.749 -1.617 0.135 RESID 381 (N): 0.093 0.028 0.428 0.451 -0.544 0.149 RESID 382 (R): -0.659 -0.083 0.048 0.380 0.165 0.114 RESID 383 (T): -3.114 -0.027 -0.354 -1.595 0.439 -0.158 RESID 384 (N): 0.537 -0.187 0.795 0.498 -0.374 0.262 RESID 385 (M): 0.475 -0.085 -0.607 0.385 -2.343 0.532 RESID 386 (T): -3.519 0.058 1.008 -0.461 0.658 -1.115 RESID 387 (Y): 1.736 -0.117 0.373 0.955 -1.726 0.739 RESID 388 (E): 1.382 0.087 0.522 0.595 -0.087 0.696 RESID 389 (K): 0.775 0.006 0.951 0.957 1.274 0.116 RESID 390 (M): 1.708 0.002 0.345 0.391 1.013 0.506 RESID 391 (S): 0.084 -0.004 0.160 -0.047 -0.547 0.679 RESID 392 (R): 1.858 0.071 0.200 1.371 0.737 -0.267 RESID 393 (A): 0.177 0.396 1.022 0.108 0.604 -0.242 RESID 394 (L): -0.377 0.262 -0.522 0.762 0.199 0.051 RESID 395 (R): -0.644 0.299 0.149 0.416 0.493 -0.435 RESID 396 (H): -1.763 0.041 -0.162 0.057 0.143 -0.242 RESID 397 (Y): -3.423 0.181 0.569 0.598 0.692 -0.054 RESID 398 (Y): 3.643 0.661 2.313 -1.582 -0.230 0.681 RESID 399 (K): 1.711 -0.008 -0.036 -0.139 0.030 -0.410 RESID 400 (L): -0.765 -0.031 -0.696 0.200 2.283 -0.447 RESID 401 (N): 0.131 -0.047 -0.932 -0.447 0.452 0.332 RESID 402 (I): -1.573 0.037 0.758 1.314 0.504 -0.457 RESID 403 (I): 0.661 0.257 -0.266 0.003 1.072 -0.302 RESID 404 (R): 2.263 0.291 1.094 -0.211 0.913 -0.325 RESID 405 (K): 4.306 -0.327 0.445 2.534 -1.016 0.210 RESID 406 (E): 2.328 -0.096 -0.559 0.523 1.702 -0.033 RESID 407 (P): ----- -0.064 0.804 0.385 1.056 ----- RESID 408 (G): -3.326 ----- -0.122 0.687 ----- 0.077 RESID 409 (Q): -3.295 0.040 -0.528 -0.886 1.786 -1.189 RESID 410 (R): 0.732 0.087 -0.908 -1.512 1.166 -0.394 RESID 411 (L): -1.677 -0.493 -1.761 1.312 -1.497 0.496 RESID 412 (L): -2.742 0.195 0.778 -0.199 2.046 -0.377 RESID 413 (F): -1.545 -0.083 -0.938 -0.361 1.735 -0.428 RESID 414 (R): -2.193 0.290 2.391 0.132 2.185 0.684 RESID 415 (F): -2.296 0.194 -0.012 -0.191 1.516 -0.533 RESID 416 (M): -2.271 0.417 -0.308 -2.386 -0.771 0.133 RESID 417 (K): 1.900 0.103 0.023 0.001 0.896 -0.021 RESID 418 (T): 0.588 -0.720 -0.351 1.059 -0.798 0.180 RESID 419 (P): ----- -0.403 -1.489 -0.670 -0.005 ----- RESID 420 (D): -0.717 -0.100 0.699 -0.569 -0.163 -0.641 RESID 421 (E): 1.585 -0.062 -0.447 -0.165 0.694 -0.017 RESID 422 (I): 0.068 -0.048 -0.130 -2.348 0.310 -0.431 RESID 423 (M): 3.316 -0.100 -0.474 -0.445 0.428 -0.318 RESID 424 (S): -0.772 0.015 -0.315 -1.101 -0.128 0.222 RESID 425 (G): 2.100 ----- -0.503 -0.054 ----- 0.424 RESID 426 (R): -0.592 0.144 -0.947 -1.763 -0.104 0.094 RESID 427 (T): 3.048 -0.066 -0.695 -2.160 0.958 0.613 RESID 428 (D): 0.059 0.048 -0.262 -2.149 -0.101 -0.237 RESID 429 (R): 2.995 -0.064 -2.117 -1.222 0.005 0.487 RESID 430 (L): -1.188 -0.000 -1.102 -1.785 0.462 -0.222 RESID 431 (E): 3.331 0.074 -0.688 -0.867 0.751 -0.424 RESID 432 (H): 2.713 -0.077 -1.660 -2.231 -2.127 0.170 RESID 433 (L): 1.799 -0.650 -0.963 -1.177 0.169 0.473 RESID 434 (E): 0.900 -0.165 -1.375 0.804 1.744 -0.205 RESID 435 (S): 1.455 0.112 -0.903 -1.058 0.264 0.292 DATA CS_STAT_INFO N RMS: 2.004 ppm Count: 96 Average Difference: -0.067 +/- 2.013 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 105 Average Difference: -0.020 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 101 Average Difference: 0.084 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 0.972 ppm Count: 101 Average Difference: 0.017 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 97 Average Difference: -0.290 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 96 Average Difference: -0.024 +/- 0.453 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 120.719 2.812 RESID 335 (R): HA 4.411 4.411 4.215 0.196 RESID 335 (R): C 176.473 176.473 175.913 0.560 RESID 335 (R): CA 56.571 56.571 55.900 0.671 RESID 335 (R): CB 31.352 31.352 30.352 1.000 RESID 335 (R): H 9.347 9.347 7.764 1.583 RESID 336 (L): N 121.545 121.545 122.950 -1.405 RESID 336 (L): HA 4.293 4.293 4.264 0.029 RESID 336 (L): C 178.837 178.837 177.727 1.110 RESID 336 (L): CA 54.652 54.652 55.009 -0.357 RESID 336 (L): CB 43.365 43.365 41.918 1.447 RESID 336 (L): H 8.556 8.556 8.200 0.356 RESID 337 (L): HA 3.441 3.441 2.954 0.487 RESID 337 (L): C 177.908 177.908 178.347 -0.439 RESID 337 (L): CA 58.771 58.771 58.741 0.030 RESID 337 (L): CB 40.192 40.192 41.720 -1.528 RESID 338 (W): N 114.624 114.624 116.306 -1.682 RESID 338 (W): HA 3.785 3.785 4.261 -0.476 RESID 338 (W): C 175.318 175.318 177.706 -2.388 RESID 338 (W): CA 59.891 59.891 59.766 0.125 RESID 338 (W): CB 28.359 28.359 28.284 0.075 RESID 338 (W): H 7.515 7.515 7.336 0.179 RESID 339 (D): HA 3.813 3.813 4.335 -0.522 RESID 339 (D): C 177.355 177.355 177.761 -0.406 RESID 339 (D): CA 56.291 56.291 56.737 -0.446 RESID 339 (D): CB 41.591 41.591 40.268 1.323 RESID 340 (Y): N 120.906 120.906 120.247 0.659 RESID 340 (Y): HA 3.897 3.897 4.046 -0.149 RESID 340 (Y): C 177.011 177.011 177.324 -0.313 RESID 340 (Y): CA 61.913 61.913 60.972 0.941 RESID 340 (Y): CB 39.482 39.482 38.787 0.695 RESID 340 (Y): H 8.005 8.005 8.018 -0.013 RESID 341 (V): N 115.016 115.016 118.088 -3.072 RESID 341 (V): HA 2.992 2.992 3.146 -0.154 RESID 341 (V): C 176.751 176.751 177.037 -0.286 RESID 341 (V): CA 66.910 66.910 66.252 0.658 RESID 341 (V): CB 30.968 30.968 30.932 0.036 RESID 341 (V): H 8.287 8.287 7.876 0.411 RESID 342 (Y): N 119.030 119.030 119.410 -0.380 RESID 342 (Y): HA 3.641 3.641 3.894 -0.253 RESID 342 (Y): C 178.659 178.659 178.181 0.478 RESID 342 (Y): CA 63.010 63.010 62.511 0.498 RESID 342 (Y): CB 38.212 38.212 37.476 0.736 RESID 342 (Y): H 7.673 7.673 7.850 -0.177 RESID 343 (Q): N 119.113 119.113 118.875 0.238 RESID 343 (Q): HA 3.828 3.828 4.075 -0.247 RESID 343 (Q): C 179.955 179.955 178.504 1.451 RESID 343 (Q): CA 58.871 58.871 58.424 0.447 RESID 343 (Q): CB 27.514 27.514 28.149 -0.635 RESID 343 (Q): H 8.161 8.161 7.759 0.402 RESID 344 (L): N 121.401 121.401 118.765 2.636 RESID 344 (L): HA 3.611 3.611 4.110 -0.499 RESID 344 (L): C 179.789 179.789 179.100 0.689 RESID 344 (L): CA 58.043 58.043 56.774 1.269 RESID 344 (L): CB 41.598 41.598 40.991 0.607 RESID 344 (L): H 7.825 7.825 7.264 0.561 RESID 345 (L): N 116.853 116.853 117.948 -1.095 RESID 345 (L): HA 3.504 3.504 3.776 -0.272 RESID 345 (L): C 178.149 178.149 179.200 -1.051 RESID 345 (L): CA 56.473 56.473 56.763 -0.290 RESID 345 (L): CB 41.322 41.322 40.441 0.881 RESID 345 (L): H 7.503 7.503 8.197 -0.694 RESID 346 (S): N 112.491 112.491 113.398 -0.907 RESID 346 (S): HA 4.522 4.522 4.552 -0.030 RESID 346 (S): C 172.441 172.441 175.400 -2.959 RESID 346 (S): CA 58.859 58.859 60.175 -1.315 RESID 346 (S): CB 63.987 63.987 63.955 0.032 RESID 346 (S): H 7.277 7.277 7.815 -0.538 RESID 347 (D): N 122.161 122.161 123.705 -1.544 RESID 347 (D): HA 4.966 4.966 4.817 0.149 RESID 347 (D): C 175.692 175.692 176.551 -0.859 RESID 347 (D): CA 52.805 52.805 54.716 -1.911 RESID 347 (D): CB 43.392 43.392 42.767 0.625 RESID 347 (D): H 7.345 7.345 8.289 -0.944 RESID 348 (S): N 120.164 120.164 122.253 -2.089 RESID 348 (S): HA 4.356 4.356 4.291 0.065 RESID 348 (S): C 176.200 176.200 175.994 0.206 RESID 348 (S): CA 61.207 61.207 60.105 1.103 RESID 348 (S): CB 63.226 63.226 63.213 0.013 RESID 348 (S): H 8.686 8.686 8.903 -0.217 RESID 349 (R): N 122.701 122.701 120.613 2.088 RESID 349 (R): HA 4.105 4.105 4.006 0.099 RESID 349 (R): C 178.120 178.120 176.899 1.221 RESID 349 (R): CA 58.604 58.604 58.143 0.461 RESID 349 (R): CB 29.854 29.854 29.285 0.569 RESID 349 (R): H 8.597 8.597 7.812 0.785 RESID 350 (Y): N 116.257 116.257 115.989 0.268 RESID 350 (Y): HA 4.884 4.884 4.718 0.166 RESID 350 (Y): C 176.977 176.977 175.882 1.095 RESID 350 (Y): CA 58.758 58.758 56.984 1.774 RESID 350 (Y): CB 37.602 37.602 38.087 -0.484 RESID 350 (Y): H 8.285 8.285 7.595 0.690 RESID 351 (E): N 120.807 120.807 120.894 -0.087 RESID 351 (E): HA 4.454 4.454 4.365 0.089 RESID 351 (E): C 176.277 176.277 177.230 -0.953 RESID 351 (E): CA 59.135 59.135 58.840 0.295 RESID 351 (E): CB 29.674 29.674 29.168 0.506 RESID 351 (E): H 7.527 7.527 7.733 -0.206 RESID 352 (N): N 114.501 114.501 115.964 -1.463 RESID 352 (N): HA 4.471 4.471 4.508 -0.037 RESID 352 (N): C 174.426 174.426 175.937 -1.511 RESID 352 (N): CA 54.002 54.002 54.421 -0.419 RESID 352 (N): CB 36.943 36.943 38.210 -1.267 RESID 352 (N): H 8.647 8.647 8.126 0.521 RESID 353 (F): N 115.528 115.528 117.847 -2.319 RESID 353 (F): HA 4.751 4.751 4.784 -0.033 RESID 353 (F): C 176.374 176.374 175.605 0.769 RESID 353 (F): CA 59.617 59.617 58.066 1.550 RESID 353 (F): CB 41.431 41.431 40.869 0.562 RESID 353 (F): H 8.578 8.578 7.771 0.807 RESID 354 (I): N 120.520 120.520 118.234 2.286 RESID 354 (I): HA 5.063 5.063 4.989 0.074 RESID 354 (I): C 170.331 170.331 172.868 -2.537 RESID 354 (I): CA 59.835 59.835 60.704 -0.869 RESID 354 (I): CB 40.605 40.605 41.769 -1.164 RESID 354 (I): H 8.436 8.436 8.034 0.402 RESID 355 (R): N 121.401 121.401 120.217 1.184 RESID 355 (R): HA 4.916 4.916 4.772 0.144 RESID 355 (R): C 175.099 175.099 173.990 1.109 RESID 355 (R): CA 54.461 54.461 55.011 -0.550 RESID 355 (R): CB 33.662 33.662 33.540 0.122 RESID 355 (R): H 8.668 8.668 8.889 -0.221 RESID 356 (W): N 122.022 122.022 123.177 -1.155 RESID 356 (W): HA 4.894 4.894 4.878 0.016 RESID 356 (W): C 176.606 176.606 177.000 -0.394 RESID 356 (W): CA 57.835 57.835 57.654 0.180 RESID 356 (W): CB 30.564 30.564 29.569 0.995 RESID 356 (W): H 9.149 9.149 8.924 0.225 RESID 357 (E): N 125.415 125.415 125.183 0.232 RESID 357 (E): HA 4.686 4.686 4.422 0.264 RESID 357 (E): C 176.709 176.709 176.217 0.492 RESID 357 (E): CA 56.939 56.939 58.172 -1.233 RESID 357 (E): CB 31.545 31.545 30.945 0.600 RESID 357 (E): H 9.524 9.524 8.767 0.757 RESID 358 (D): N 116.214 116.214 119.189 -2.975 RESID 358 (D): HA 4.759 4.759 4.860 -0.101 RESID 358 (D): C 176.124 176.124 175.459 0.665 RESID 358 (D): CA 53.481 53.481 53.723 -0.242 RESID 358 (D): CB 41.921 41.921 42.474 -0.553 RESID 358 (D): H 7.828 7.828 8.265 -0.437 RESID 359 (K): N 127.750 127.750 125.341 2.409 RESID 359 (K): HA 3.162 3.162 2.935 0.227 RESID 359 (K): C 178.683 178.683 178.088 0.595 RESID 359 (K): CA 60.173 60.173 59.080 1.093 RESID 359 (K): CB 32.728 32.728 32.098 0.630 RESID 359 (K): H 9.221 9.221 8.582 0.639 RESID 360 (E): N 119.608 119.608 117.932 1.676 RESID 360 (E): HA 3.923 3.923 4.002 -0.079 RESID 360 (E): C 178.598 178.598 178.463 0.135 RESID 360 (E): CA 59.512 59.512 58.869 0.643 RESID 360 (E): CB 29.188 29.188 29.062 0.126 RESID 360 (E): H 8.343 8.343 8.630 -0.287 RESID 361 (S): N 113.313 113.313 114.119 -0.806 RESID 361 (S): HA 4.485 4.485 4.431 0.054 RESID 361 (S): C 172.284 172.284 173.869 -1.585 RESID 361 (S): CA 58.745 58.745 58.750 -0.005 RESID 361 (S): CB 63.728 63.728 63.113 0.615 RESID 361 (S): H 7.466 7.466 7.884 -0.418 RESID 362 (K): N 115.197 115.197 117.977 -2.780 RESID 362 (K): HA 3.894 3.894 3.852 0.042 RESID 362 (K): C 175.489 175.489 175.200 0.289 RESID 362 (K): CA 57.641 57.641 57.528 0.113 RESID 362 (K): CB 29.811 29.811 30.089 -0.278 RESID 362 (K): H 7.741 7.741 7.557 0.184 RESID 363 (I): N 118.359 118.359 119.384 -1.025 RESID 363 (I): HA 5.356 5.356 5.023 0.333 RESID 363 (I): C 177.019 177.019 175.598 1.421 RESID 363 (I): CA 60.455 60.455 61.032 -0.577 RESID 363 (I): CB 40.081 40.081 39.668 0.413 RESID 363 (I): H 8.268 8.268 8.494 -0.226 RESID 364 (F): N 128.287 128.287 125.835 2.452 RESID 364 (F): HA 5.576 5.576 5.720 -0.144 RESID 364 (F): C 170.447 170.447 172.949 -2.502 RESID 364 (F): CA 55.128 55.128 55.429 -0.301 RESID 364 (F): CB 44.010 44.010 42.979 1.031 RESID 364 (F): H 9.962 9.962 9.423 0.539 RESID 365 (R): N 120.900 120.900 122.244 -1.344 RESID 365 (R): HA 5.486 5.486 5.215 0.271 RESID 365 (R): C 176.462 176.462 175.575 0.887 RESID 365 (R): CA 53.609 53.609 53.714 -0.105 RESID 365 (R): CB 36.518 36.518 33.152 3.366 RESID 365 (R): H 9.427 9.427 9.343 0.084 RESID 366 (I): N 125.534 125.534 127.765 -2.231 RESID 366 (I): HA 4.209 4.209 4.175 0.034 RESID 366 (I): C 173.899 173.899 175.647 -1.748 RESID 366 (I): CA 63.033 63.033 62.851 0.182 RESID 366 (I): CB 37.889 37.889 37.785 0.104 RESID 366 (I): H 8.643 8.643 9.082 -0.439 RESID 367 (V): N 129.194 129.194 127.926 1.268 RESID 367 (V): HA 3.679 3.679 3.963 -0.284 RESID 367 (V): C 175.919 175.919 176.315 -0.396 RESID 367 (V): CA 64.068 64.068 64.206 -0.138 RESID 367 (V): CB 32.884 32.884 32.477 0.407 RESID 367 (V): H 7.841 7.841 8.437 -0.596 RESID 368 (D): N 114.969 114.969 117.603 -2.634 RESID 368 (D): HA 5.222 5.222 5.086 0.136 RESID 368 (D): C 173.227 173.227 174.607 -1.380 RESID 368 (D): CA 50.238 50.238 51.123 -0.885 RESID 368 (D): CB 42.181 42.181 42.764 -0.583 RESID 368 (D): H 7.316 7.316 8.127 -0.811 RESID 369 (P): HA 3.809 3.809 4.185 -0.376 RESID 369 (P): C 177.958 177.958 178.449 -0.491 RESID 369 (P): CA 65.612 65.612 65.098 0.514 RESID 369 (P): CB 31.068 31.068 31.825 -0.757 RESID 370 (N): N 115.480 115.480 117.553 -2.073 RESID 370 (N): HA 4.604 4.604 4.509 0.095 RESID 370 (N): C 178.566 178.566 177.777 0.789 RESID 370 (N): CA 56.471 56.471 56.524 -0.053 RESID 370 (N): CB 38.068 38.068 38.203 -0.135 RESID 370 (N): H 8.094 8.094 8.092 0.002 RESID 371 (G): N 111.371 111.371 108.059 3.312 RESID 371 (G): C 176.018 176.018 175.505 0.513 RESID 371 (G): CA 47.862 47.862 46.200 1.662 RESID 371 (G): H 8.632 8.632 9.161 -0.529 RESID 372 (L): N 122.901 122.901 122.473 0.428 RESID 372 (L): HA 4.035 4.035 4.211 -0.176 RESID 372 (L): C 177.704 177.704 178.635 -0.931 RESID 372 (L): CA 57.913 57.913 56.914 0.998 RESID 372 (L): CB 42.136 42.136 41.284 0.852 RESID 372 (L): H 8.876 8.876 7.916 0.960 RESID 373 (A): N 120.103 120.103 122.534 -2.431 RESID 373 (A): HA 4.462 4.462 4.170 0.292 RESID 373 (A): C 179.091 179.091 179.099 -0.008 RESID 373 (A): CA 55.441 55.441 55.546 -0.105 RESID 373 (A): CB 18.098 18.098 18.624 -0.526 RESID 373 (A): H 8.062 8.062 8.705 -0.643 RESID 374 (R): N 118.071 118.071 118.885 -0.814 RESID 374 (R): HA 4.117 4.117 4.144 -0.027 RESID 374 (R): C 179.414 179.414 178.634 0.780 RESID 374 (R): CA 59.297 59.297 58.680 0.617 RESID 374 (R): CB 30.069 30.069 29.681 0.388 RESID 374 (R): H 7.725 7.725 7.760 -0.035 RESID 375 (L): N 121.601 121.601 122.318 -0.717 RESID 375 (L): HA 4.015 4.015 4.170 -0.155 RESID 375 (L): C 180.087 180.087 178.686 1.401 RESID 375 (L): CA 58.553 58.553 58.404 0.149 RESID 375 (L): CB 41.495 41.495 41.532 -0.037 RESID 375 (L): H 7.877 7.877 7.806 0.071 RESID 376 (W): N 121.543 121.543 120.805 0.738 RESID 376 (W): HA 4.333 4.333 3.890 0.443 RESID 376 (W): C 177.572 177.572 178.399 -0.827 RESID 376 (W): CA 59.091 59.091 59.371 -0.280 RESID 376 (W): CB 30.305 30.305 29.616 0.689 RESID 376 (W): H 8.615 8.615 8.738 -0.123 RESID 377 (G): N 105.532 105.532 105.411 0.121 RESID 377 (G): C 176.057 176.057 176.095 -0.038 RESID 377 (G): CA 48.035 48.035 46.864 1.171 RESID 377 (G): H 8.877 8.877 8.924 -0.047 RESID 378 (N): N 119.996 119.996 119.207 0.789 RESID 378 (N): HA 4.403 4.403 4.499 -0.096 RESID 378 (N): C 178.112 178.112 176.652 1.460 RESID 378 (N): CA 56.229 56.229 55.590 0.639 RESID 378 (N): CB 38.272 38.272 38.348 -0.076 RESID 378 (N): H 8.176 8.176 8.197 -0.021 RESID 379 (H): N 121.459 121.459 118.674 2.785 RESID 379 (H): HA 4.129 4.129 4.356 -0.227 RESID 379 (H): C 175.858 175.858 175.959 -0.101 RESID 379 (H): CA 59.234 59.234 58.619 0.615 RESID 379 (H): CB 29.473 29.473 30.446 -0.973 RESID 379 (H): H 8.138 8.138 7.826 0.312 RESID 380 (K): N 115.130 115.130 115.885 -0.755 RESID 380 (K): HA 3.797 3.797 4.002 -0.205 RESID 380 (K): C 175.468 175.468 175.561 -0.093 RESID 380 (K): CA 54.085 54.085 55.950 -1.865 RESID 380 (K): CB 30.887 30.887 32.485 -1.598 RESID 380 (K): H 7.552 7.552 7.682 -0.130 RESID 381 (N): N 116.632 116.632 115.216 1.416 RESID 381 (N): HA 4.264 4.264 4.288 -0.024 RESID 381 (N): C 174.332 174.332 173.906 0.426 RESID 381 (N): CA 54.189 54.189 54.117 0.072 RESID 381 (N): CB 37.343 37.343 36.855 0.488 RESID 381 (N): H 7.715 7.715 7.897 -0.182 RESID 382 (R): N 117.701 117.701 118.113 -0.412 RESID 382 (R): HA 4.583 4.583 4.628 -0.045 RESID 382 (R): C 176.172 176.172 175.972 0.200 RESID 382 (R): CA 54.167 54.167 54.027 0.140 RESID 382 (R): CB 31.882 31.882 31.726 0.157 RESID 382 (R): H 8.465 8.465 7.900 0.565 RESID 383 (T): N 114.338 114.338 117.798 -3.460 RESID 383 (T): HA 4.208 4.208 4.231 -0.023 RESID 383 (T): C 174.496 174.496 175.164 -0.668 RESID 383 (T): CA 62.345 62.345 64.217 -1.872 RESID 383 (T): CB 69.699 69.699 69.113 0.586 RESID 383 (T): H 8.274 8.274 8.469 -0.195 RESID 384 (N): N 119.031 119.031 118.837 0.194 RESID 384 (N): HA 4.607 4.607 4.736 -0.129 RESID 384 (N): C 174.829 174.829 175.084 -0.255 RESID 384 (N): CA 53.155 53.155 52.618 0.537 RESID 384 (N): CB 37.871 37.871 38.839 -0.968 RESID 384 (N): H 8.457 8.457 8.094 0.363 RESID 385 (M): N 119.922 119.922 119.355 0.567 RESID 385 (M): HA 4.558 4.558 4.367 0.191 RESID 385 (M): C 174.921 174.921 175.018 -0.097 RESID 385 (M): CA 55.271 55.271 57.093 -1.822 RESID 385 (M): CB 30.991 30.991 32.631 -1.640 RESID 385 (M): H 8.073 8.073 7.721 0.352 RESID 386 (T): N 113.771 113.771 112.977 0.794 RESID 386 (T): HA 4.693 4.693 4.571 0.122 RESID 386 (T): C 175.459 175.459 174.364 1.095 RESID 386 (T): CA 59.043 59.043 60.112 -1.069 RESID 386 (T): CB 72.393 72.393 71.552 0.841 RESID 386 (T): H 7.076 7.076 7.762 -0.686 RESID 387 (Y): N 123.521 123.521 121.987 1.534 RESID 387 (Y): HA 4.127 4.127 4.235 -0.108 RESID 387 (Y): C 177.432 177.432 177.093 0.339 RESID 387 (Y): CA 62.527 62.527 61.350 1.177 RESID 387 (Y): CB 37.289 37.289 38.931 -1.642 RESID 387 (Y): H 9.726 9.726 8.940 0.786 RESID 388 (E): N 121.083 121.083 120.404 0.679 RESID 388 (E): HA 3.825 3.825 3.873 -0.048 RESID 388 (E): C 179.225 179.225 179.164 0.061 RESID 388 (E): CA 60.476 60.476 59.664 0.812 RESID 388 (E): CB 29.087 29.087 29.049 0.038 RESID 388 (E): H 8.843 8.843 8.307 0.536 RESID 389 (K): N 119.209 119.209 119.217 -0.008 RESID 389 (K): HA 3.971 3.971 4.057 -0.086 RESID 389 (K): C 179.944 179.944 178.939 1.005 RESID 389 (K): CA 59.897 59.897 58.686 1.211 RESID 389 (K): CB 33.359 33.359 32.160 1.199 RESID 389 (K): H 7.605 7.605 7.589 0.016 RESID 390 (M): N 122.401 122.401 120.021 2.380 RESID 390 (M): HA 3.944 3.944 4.019 -0.075 RESID 390 (M): C 177.716 177.716 176.765 0.951 RESID 390 (M): CA 59.547 59.547 58.830 0.717 RESID 390 (M): CB 33.315 33.315 32.525 0.790 RESID 390 (M): H 8.229 8.229 7.477 0.752 RESID 391 (S): N 114.652 114.652 115.316 -0.664 RESID 391 (S): HA 3.771 3.771 3.869 -0.098 RESID 391 (S): C 176.449 176.449 176.435 0.014 RESID 391 (S): CA 61.554 61.554 61.075 0.479 RESID 391 (S): CB 62.278 62.278 62.109 0.169 RESID 391 (S): H 8.829 8.829 8.324 0.505 RESID 392 (R): N 122.213 122.213 122.140 0.073 RESID 392 (R): HA 3.945 3.945 3.879 0.066 RESID 392 (R): C 178.600 178.600 177.507 1.093 RESID 392 (R): CA 59.571 59.571 59.054 0.517 RESID 392 (R): CB 29.914 29.914 28.573 1.341 RESID 392 (R): H 7.413 7.413 8.139 -0.726 RESID 393 (A): N 122.327 122.327 122.143 0.184 RESID 393 (A): HA 4.157 4.157 3.747 0.410 RESID 393 (A): C 180.147 180.147 178.764 1.383 RESID 393 (A): CA 54.749 54.749 53.944 0.805 RESID 393 (A): CB 18.529 18.529 17.684 0.845 RESID 393 (A): H 7.256 7.256 7.656 -0.400 RESID 394 (L): N 117.582 117.582 118.513 -0.931 RESID 394 (L): HA 3.769 3.769 3.478 0.291 RESID 394 (L): C 178.139 178.139 178.755 -0.616 RESID 394 (L): CA 58.012 58.012 57.458 0.554 RESID 394 (L): CB 41.396 41.396 41.104 0.292 RESID 394 (L): H 7.768 7.768 7.595 0.173 RESID 395 (R): N 116.204 116.204 116.309 -0.105 RESID 395 (R): HA 3.445 3.445 3.262 0.183 RESID 395 (R): C 179.423 179.423 179.392 0.031 RESID 395 (R): CA 58.829 58.829 58.248 0.581 RESID 395 (R): CB 29.776 29.776 29.210 0.566 RESID 395 (R): H 7.595 7.595 8.304 -0.709 RESID 396 (H): N 118.573 118.573 120.971 -2.398 RESID 396 (H): HA 4.401 4.401 4.380 0.021 RESID 396 (H): C 177.218 177.218 177.463 -0.245 RESID 396 (H): CA 58.821 58.821 58.722 0.099 RESID 396 (H): CB 29.753 29.753 29.712 0.041 RESID 396 (H): H 7.362 7.362 7.409 -0.047 RESID 397 (Y): N 115.773 115.773 119.237 -3.464 RESID 397 (Y): HA 4.259 4.259 4.067 0.192 RESID 397 (Y): C 178.802 178.802 178.266 0.536 RESID 397 (Y): CA 60.329 60.329 59.782 0.547 RESID 397 (Y): CB 37.379 37.379 36.646 0.733 RESID 397 (Y): H 7.568 7.568 8.114 -0.546 RESID 398 (Y): N 121.825 121.825 118.362 3.463 RESID 398 (Y): HA 5.413 5.413 4.935 0.478 RESID 398 (Y): C 181.169 181.169 178.884 2.285 RESID 398 (Y): CA 57.775 57.775 58.995 -1.220 RESID 398 (Y): CB 36.972 36.972 37.177 -0.205 RESID 398 (Y): H 8.116 8.116 7.662 0.454 RESID 399 (K): N 120.934 120.934 117.962 2.972 RESID 399 (K): HA 4.127 4.127 4.161 -0.034 RESID 399 (K): C 177.928 177.928 177.825 0.103 RESID 399 (K): CA 58.912 58.912 59.080 -0.168 RESID 399 (K): CB 32.188 32.188 32.087 0.101 RESID 399 (K): H 7.771 7.771 7.808 -0.037 RESID 400 (L): N 116.022 116.022 116.850 -0.828 RESID 400 (L): HA 4.291 4.291 4.358 -0.067 RESID 400 (L): C 175.827 175.827 176.343 -0.516 RESID 400 (L): CA 54.675 54.675 54.475 0.200 RESID 400 (L): CB 43.081 43.081 40.883 2.198 RESID 400 (L): H 7.144 7.144 7.450 -0.306 RESID 401 (N): N 115.201 115.201 114.220 0.981 RESID 401 (N): HA 4.352 4.352 4.397 -0.045 RESID 401 (N): C 173.517 173.517 174.732 -1.215 RESID 401 (N): CA 54.602 54.602 55.043 -0.441 RESID 401 (N): CB 37.381 37.381 37.020 0.361 RESID 401 (N): H 8.047 8.047 7.792 0.255 RESID 402 (I): N 113.907 113.907 115.397 -1.490 RESID 402 (I): HA 4.059 4.059 4.062 -0.003 RESID 402 (I): C 176.279 176.279 175.471 0.808 RESID 402 (I): CA 63.797 63.797 62.539 1.258 RESID 402 (I): CB 40.395 40.395 39.869 0.526 RESID 402 (I): H 7.986 7.986 8.469 -0.483 RESID 403 (I): N 116.766 116.766 116.040 0.726 RESID 403 (I): HA 5.042 5.042 4.862 0.180 RESID 403 (I): C 173.945 173.945 174.098 -0.153 RESID 403 (I): CA 59.247 59.247 59.231 0.016 RESID 403 (I): CB 43.414 43.414 42.593 0.821 RESID 403 (I): H 7.042 7.042 7.389 -0.347 RESID 404 (R): N 123.256 123.256 121.946 1.310 RESID 404 (R): HA 4.751 4.751 4.520 0.231 RESID 404 (R): C 174.757 174.757 173.854 0.903 RESID 404 (R): CA 54.274 54.274 54.184 0.090 RESID 404 (R): CB 34.492 34.492 34.574 -0.082 RESID 404 (R): H 8.931 8.931 9.232 -0.301 RESID 405 (K): N 125.627 125.627 121.662 3.965 RESID 405 (K): HA 4.076 4.076 4.350 -0.274 RESID 405 (K): C 176.481 176.481 176.223 0.258 RESID 405 (K): CA 56.446 56.446 53.765 2.681 RESID 405 (K): CB 32.758 32.758 33.409 -0.651 RESID 405 (K): H 8.294 8.294 8.009 0.285 RESID 406 (E): N 128.187 128.187 125.855 2.332 RESID 406 (E): HA 4.447 4.447 4.496 -0.049 RESID 406 (E): C 174.401 174.401 175.026 -0.625 RESID 406 (E): CA 53.751 53.751 53.382 0.369 RESID 406 (E): CB 29.951 29.951 28.140 1.811 RESID 406 (E): H 8.016 8.016 8.111 -0.095 RESID 407 (P): HA 4.288 4.288 4.349 -0.061 RESID 407 (P): C 177.654 177.654 177.040 0.614 RESID 407 (P): CA 63.433 63.433 62.911 0.522 RESID 407 (P): CB 32.152 32.152 30.938 1.214 RESID 408 (G): N 109.679 109.679 113.548 -3.869 RESID 408 (G): C 173.976 173.976 174.005 -0.029 RESID 408 (G): CA 45.539 45.539 44.918 0.621 RESID 408 (G): H 8.514 8.514 8.457 0.057 RESID 409 (Q): N 116.897 116.897 117.789 -0.892 RESID 409 (Q): HA 4.489 4.489 4.683 -0.194 RESID 409 (Q): C 175.371 175.371 175.128 0.243 RESID 409 (Q): CA 54.472 54.472 53.758 0.714 RESID 409 (Q): CB 31.301 31.301 31.213 0.088 RESID 409 (Q): H 7.572 7.572 8.657 -1.085 RESID 410 (R): N 120.458 120.458 119.013 1.445 RESID 410 (R): HA 4.275 4.275 4.329 -0.054 RESID 410 (R): C 176.227 176.227 176.844 -0.617 RESID 410 (R): CA 56.891 56.891 57.765 -0.874 RESID 410 (R): CB 31.475 31.475 29.914 1.561 RESID 410 (R): H 8.254 8.254 8.626 -0.372 RESID 411 (L): N 119.424 119.424 121.396 -1.972 RESID 411 (L): HA 4.048 4.048 4.579 -0.531 RESID 411 (L): C 173.277 173.277 175.257 -1.980 RESID 411 (L): CA 55.111 55.111 53.662 1.449 RESID 411 (L): CB 40.298 40.298 41.462 -1.165 RESID 411 (L): H 8.467 8.467 7.978 0.489 RESID 412 (L): N 119.126 119.126 122.008 -2.882 RESID 412 (L): HA 5.036 5.036 4.765 0.271 RESID 412 (L): C 175.323 175.323 174.559 0.764 RESID 412 (L): CA 53.175 53.175 53.543 -0.368 RESID 412 (L): CB 45.482 45.482 43.034 2.448 RESID 412 (L): H 6.769 6.769 7.163 -0.394 RESID 413 (F): N 122.107 122.107 123.829 -1.722 RESID 413 (F): HA 4.848 4.848 4.950 -0.102 RESID 413 (F): C 172.764 172.764 173.682 -0.918 RESID 413 (F): CA 55.848 55.848 56.215 -0.367 RESID 413 (F): CB 44.675 44.675 42.959 1.716 RESID 413 (F): H 8.648 8.648 8.994 -0.346 RESID 414 (R): N 119.466 119.466 121.404 -1.938 RESID 414 (R): HA 5.578 5.578 5.303 0.275 RESID 414 (R): C 177.476 177.476 175.080 2.396 RESID 414 (R): CA 54.198 54.198 53.946 0.252 RESID 414 (R): CB 36.128 36.128 34.104 2.024 RESID 414 (R): H 9.117 9.117 8.701 0.416 RESID 415 (F): N 124.357 124.357 127.117 -2.760 RESID 415 (F): HA 5.037 5.037 4.887 0.150 RESID 415 (F): C 176.084 176.084 176.551 -0.467 RESID 415 (F): CA 59.719 59.719 59.620 0.099 RESID 415 (F): CB 40.812 40.812 39.332 1.480 RESID 415 (F): H 8.984 8.984 9.545 -0.561 RESID 416 (M): N 121.301 121.301 124.203 -2.902 RESID 416 (M): HA 4.670 4.670 4.226 0.444 RESID 416 (M): C 176.543 176.543 176.570 -0.027 RESID 416 (M): CA 54.863 54.863 58.183 -3.320 RESID 416 (M): CB 31.711 31.711 32.780 -1.069 RESID 416 (M): H 8.671 8.671 8.913 -0.242 RESID 417 (K): N 117.759 117.759 116.811 0.948 RESID 417 (K): HA 4.856 4.856 4.660 0.196 RESID 417 (K): C 175.445 175.445 174.937 0.508 RESID 417 (K): CA 54.550 54.550 54.912 -0.362 RESID 417 (K): CB 37.828 37.828 36.321 1.507 RESID 417 (K): H 7.656 7.656 7.675 -0.019 RESID 418 (T): N 112.506 112.506 110.538 1.968 RESID 418 (T): HA 4.372 4.372 4.913 -0.541 RESID 418 (T): C 173.594 173.594 173.710 -0.116 RESID 418 (T): CA 59.640 59.640 58.475 1.165 RESID 418 (T): CB 68.065 68.065 69.328 -1.263 RESID 418 (T): H 8.685 8.685 8.080 0.605 RESID 419 (P): HA 3.748 3.748 3.909 -0.161 RESID 419 (P): C 177.219 177.219 178.553 -1.334 RESID 419 (P): CA 65.592 65.592 66.418 -0.826 RESID 419 (P): CB 31.739 31.739 31.664 0.075 RESID 420 (D): N 114.631 114.631 115.148 -0.517 RESID 420 (D): HA 4.265 4.265 4.401 -0.136 RESID 420 (D): C 177.962 177.962 177.882 0.080 RESID 420 (D): CA 56.371 56.371 57.139 -0.768 RESID 420 (D): CB 40.662 40.662 40.645 0.017 RESID 420 (D): H 7.962 7.962 8.534 -0.572 RESID 421 (E): N 119.501 119.501 118.208 1.293 RESID 421 (E): HA 4.043 4.043 4.094 -0.051 RESID 421 (E): C 178.599 178.599 178.989 -0.390 RESID 421 (E): CA 58.113 58.113 58.617 -0.504 RESID 421 (E): CB 30.721 30.721 29.770 0.951 RESID 421 (E): H 7.661 7.661 7.785 -0.124 RESID 422 (I): N 120.594 120.594 119.806 0.788 RESID 422 (I): HA 3.641 3.641 3.620 0.021 RESID 422 (I): C 177.752 177.752 178.001 -0.249 RESID 422 (I): CA 62.931 62.931 64.756 -1.825 RESID 422 (I): CB 38.185 38.185 37.802 0.383 RESID 422 (I): H 7.861 7.861 8.092 -0.231 RESID 423 (M): N 119.187 119.187 116.253 2.934 RESID 423 (M): HA 4.391 4.391 4.387 0.004 RESID 423 (M): C 176.982 176.982 177.814 -0.832 RESID 423 (M): CA 56.491 56.491 57.922 -1.431 RESID 423 (M): CB 32.584 32.584 32.469 0.115 RESID 423 (M): H 8.158 8.158 8.437 -0.279 RESID 424 (S): N 114.933 114.933 114.472 0.461 RESID 424 (S): HA 4.394 4.394 4.387 0.007 RESID 424 (S): C 175.238 175.238 174.751 0.487 RESID 424 (S): CA 59.423 59.423 57.969 1.454 RESID 424 (S): CB 63.695 63.695 61.424 2.271 RESID 424 (S): H 7.854 7.854 7.471 0.383 RESID 425 (G): N 110.045 110.045 109.747 0.298 RESID 425 (G): C 174.194 174.194 175.869 -1.675 RESID 425 (G): CA 45.432 45.432 45.334 0.098 RESID 425 (G): H 8.061 8.061 7.979 0.082 RESID 426 (R): N 119.987 119.987 121.918 -1.931 RESID 426 (R): HA 4.475 4.475 4.085 0.390 RESID 426 (R): C 177.308 177.308 176.886 0.422 RESID 426 (R): CA 56.195 56.195 58.257 -2.062 RESID 426 (R): CB 30.354 30.354 30.332 0.022 RESID 426 (R): H 8.092 8.092 7.815 0.277 RESID 427 (T): N 114.398 114.398 111.492 2.906 RESID 427 (T): HA 4.298 4.298 4.695 -0.397 RESID 427 (T): C 174.913 174.913 174.659 0.254 RESID 427 (T): CA 62.673 62.673 60.596 2.077 RESID 427 (T): CB 69.473 69.473 69.095 0.378 RESID 427 (T): H 8.319 8.319 7.836 0.483 RESID 428 (D): N 121.983 121.983 122.918 -0.935 RESID 428 (D): HA 4.508 4.508 4.500 0.008 RESID 428 (D): C 176.956 176.956 177.359 -0.403 RESID 428 (D): CA 55.433 55.433 57.172 -1.740 RESID 428 (D): CB 40.746 40.746 41.248 -0.503 RESID 428 (D): H 8.488 8.488 7.646 0.842 RESID 429 (R): N 119.821 119.821 117.416 2.405 RESID 429 (R): HA 4.277 4.277 4.303 -0.026 RESID 429 (R): C 177.078 177.078 178.741 -1.663 RESID 429 (R): CA 56.984 56.984 58.603 -1.619 RESID 429 (R): CB 30.224 30.224 30.376 -0.152 RESID 429 (R): H 8.088 8.088 8.312 -0.224 RESID 430 (L): N 120.887 120.887 121.215 -0.328 RESID 430 (L): HA 4.176 4.176 4.163 0.013 RESID 430 (L): C 177.732 177.732 178.517 -0.785 RESID 430 (L): CA 56.324 56.324 58.085 -1.761 RESID 430 (L): CB 42.262 42.262 41.844 0.418 RESID 430 (L): H 7.945 7.945 8.077 -0.132 RESID 431 (E): N 119.799 119.799 117.102 2.697 RESID 431 (E): HA 4.082 4.082 3.973 0.109 RESID 431 (E): C 177.281 177.281 178.132 -0.851 RESID 431 (E): CA 58.011 58.011 58.926 -0.915 RESID 431 (E): CB 30.191 30.191 29.305 0.886 RESID 431 (E): H 8.268 8.268 7.927 0.341 RESID 432 (H): N 118.048 118.048 115.569 2.479 RESID 432 (H): HA 4.584 4.584 4.550 0.034 RESID 432 (H): C 175.678 175.678 177.646 -1.968 RESID 432 (H): CA 56.571 56.571 59.056 -2.485 RESID 432 (H): CB 29.352 29.352 31.081 -1.729 RESID 432 (H): H 8.166 8.166 7.950 0.216 RESID 433 (L): N 122.228 122.228 118.755 3.473 RESID 433 (L): HA 4.176 4.176 4.497 -0.321 RESID 433 (L): C 177.904 177.904 178.718 -0.814 RESID 433 (L): CA 56.237 56.237 57.467 -1.230 RESID 433 (L): CB 42.305 42.305 42.003 0.302 RESID 433 (L): H 8.072 8.072 7.534 0.538 RESID 434 (E): N 119.413 119.413 118.604 0.809 RESID 434 (E): HA 4.309 4.309 4.233 0.076 RESID 434 (E): C 176.560 176.560 178.343 -1.783 RESID 434 (E): CA 57.098 57.098 57.082 0.016 RESID 434 (E): CB 30.301 30.301 28.796 1.505 RESID 434 (E): H 8.331 8.331 8.567 -0.236 RESID 435 (S): N 115.859 115.859 114.672 1.187 RESID 435 (S): HA 4.443 4.443 4.184 0.259 RESID 435 (S): C 173.630 173.630 174.574 -0.944 RESID 435 (S): CA 58.591 58.591 59.700 -1.109 RESID 435 (S): CB 64.066 64.066 62.830 1.236 RESID 435 (S): H 7.976 7.976 7.682 0.294 N HA C CA CB H RESID 336 (L): -1.405 0.029 1.110 -0.357 1.447 0.356 RESID 337 (L): ----- 0.487 -0.439 0.030 -1.528 ----- RESID 338 (W): -1.682 -0.476 -2.388 0.125 0.075 0.179 RESID 339 (D): ----- -0.522 -0.406 -0.446 1.323 ----- RESID 340 (Y): 0.659 -0.149 -0.313 0.941 0.695 -0.013 RESID 341 (V): -3.072 -0.154 -0.286 0.658 0.036 0.411 RESID 342 (Y): -0.380 -0.253 0.478 0.498 0.736 -0.177 RESID 343 (Q): 0.238 -0.247 1.451 0.447 -0.635 0.402 RESID 344 (L): 2.636 -0.499 0.689 1.269 0.607 0.561 RESID 345 (L): -1.095 -0.272 -1.051 -0.290 0.881 -0.694 RESID 346 (S): -0.907 -0.030 -2.959 -1.315 0.032 -0.538 RESID 347 (D): -1.544 0.149 -0.859 -1.911 0.625 -0.944 RESID 348 (S): -2.089 0.065 0.206 1.103 0.013 -0.217 RESID 349 (R): 2.088 0.099 1.221 0.461 0.569 0.785 RESID 350 (Y): 0.268 0.166 1.095 1.774 -0.484 0.690 RESID 351 (E): -0.087 0.089 -0.953 0.295 0.506 -0.206 RESID 352 (N): -1.463 -0.037 -1.511 -0.419 -1.267 0.521 RESID 353 (F): -2.319 -0.033 0.769 1.550 0.562 0.807 RESID 354 (I): 2.286 0.074 -2.537 -0.869 -1.164 0.402 RESID 355 (R): 1.184 0.144 1.109 -0.550 0.122 -0.221 RESID 356 (W): -1.155 0.016 -0.394 0.180 0.995 0.225 RESID 357 (E): 0.232 0.264 0.492 -1.233 0.600 0.757 RESID 358 (D): -2.975 -0.101 0.665 -0.242 -0.553 -0.437 RESID 359 (K): 2.409 0.227 0.595 1.093 0.630 0.639 RESID 360 (E): 1.676 -0.079 0.135 0.643 0.126 -0.287 RESID 361 (S): -0.806 0.054 -1.585 -0.005 0.615 -0.418 RESID 362 (K): -2.780 0.042 0.289 0.113 -0.278 0.184 RESID 363 (I): -1.025 0.333 1.421 -0.577 0.413 -0.226 RESID 364 (F): 2.452 -0.144 -2.502 -0.301 1.031 0.539 RESID 365 (R): -1.344 0.271 0.887 -0.105 3.366 0.084 RESID 366 (I): -2.231 0.034 -1.748 0.182 0.104 -0.439 RESID 367 (V): 1.268 -0.284 -0.396 -0.138 0.407 -0.596 RESID 368 (D): -2.634 0.136 -1.380 -0.885 -0.583 -0.811 RESID 369 (P): ----- -0.376 -0.491 0.514 -0.757 ----- RESID 370 (N): -2.073 0.095 0.789 -0.053 -0.135 0.002 RESID 371 (G): 3.312 ----- 0.513 1.662 ----- -0.529 RESID 372 (L): 0.428 -0.176 -0.931 0.998 0.852 0.960 RESID 373 (A): -2.431 0.292 -0.008 -0.105 -0.526 -0.643 RESID 374 (R): -0.814 -0.027 0.780 0.617 0.388 -0.035 RESID 375 (L): -0.717 -0.155 1.401 0.149 -0.037 0.071 RESID 376 (W): 0.738 0.443 -0.827 -0.280 0.689 -0.123 RESID 377 (G): 0.121 ----- -0.038 1.171 ----- -0.047 RESID 378 (N): 0.789 -0.096 1.460 0.639 -0.076 -0.021 RESID 379 (H): 2.785 -0.227 -0.101 0.615 -0.973 0.312 RESID 380 (K): -0.755 -0.205 -0.093 -1.865 -1.598 -0.130 RESID 381 (N): 1.416 -0.024 0.426 0.072 0.488 -0.182 RESID 382 (R): -0.412 -0.045 0.200 0.140 0.157 0.565 RESID 383 (T): -3.460 -0.023 -0.668 -1.872 0.586 -0.195 RESID 384 (N): 0.194 -0.129 -0.255 0.537 -0.968 0.363 RESID 385 (M): 0.567 0.191 -0.097 -1.822 -1.640 0.352 RESID 386 (T): 0.794 0.122 1.095 -1.069 0.841 -0.686 RESID 387 (Y): 1.534 -0.108 0.339 1.177 -1.642 0.786 RESID 388 (E): 0.679 -0.048 0.061 0.812 0.038 0.536 RESID 389 (K): -0.008 -0.086 1.005 1.211 1.199 0.016 RESID 390 (M): 2.380 -0.075 0.951 0.717 0.790 0.752 RESID 391 (S): -0.664 -0.098 0.014 0.479 0.169 0.505 RESID 392 (R): 0.073 0.066 1.093 0.517 1.341 -0.726 RESID 393 (A): 0.184 0.410 1.383 0.805 0.845 -0.400 RESID 394 (L): -0.931 0.291 -0.616 0.554 0.292 0.173 RESID 395 (R): -0.105 0.183 0.031 0.581 0.566 -0.709 RESID 396 (H): -2.398 0.021 -0.245 0.099 0.041 -0.047 RESID 397 (Y): -3.464 0.192 0.536 0.547 0.733 -0.546 RESID 398 (Y): 3.463 0.478 2.285 -1.220 -0.205 0.454 RESID 399 (K): 2.972 -0.034 0.103 -0.168 0.101 -0.037 RESID 400 (L): -0.828 -0.067 -0.516 0.200 2.198 -0.306 RESID 401 (N): 0.981 -0.045 -1.215 -0.441 0.361 0.255 RESID 402 (I): -1.490 -0.003 0.808 1.258 0.526 -0.483 RESID 403 (I): 0.726 0.180 -0.153 0.016 0.821 -0.347 RESID 404 (R): 1.310 0.231 0.903 0.090 -0.082 -0.301 RESID 405 (K): 3.965 -0.274 0.258 2.681 -0.651 0.285 RESID 406 (E): 2.332 -0.049 -0.625 0.369 1.811 -0.095 RESID 407 (P): ----- -0.061 0.614 0.522 1.214 ----- RESID 408 (G): -3.869 ----- -0.029 0.621 ----- 0.057 RESID 409 (Q): -0.892 -0.194 0.243 0.714 0.088 -1.085 RESID 410 (R): 1.445 -0.054 -0.617 -0.874 1.561 -0.372 RESID 411 (L): -1.972 -0.531 -1.980 1.449 -1.165 0.489 RESID 412 (L): -2.882 0.271 0.764 -0.368 2.448 -0.394 RESID 413 (F): -1.722 -0.102 -0.918 -0.367 1.716 -0.346 RESID 414 (R): -1.938 0.275 2.396 0.252 2.024 0.416 RESID 415 (F): -2.760 0.150 -0.467 0.099 1.480 -0.561 RESID 416 (M): -2.902 0.444 -0.027 -3.320 -1.069 -0.242 RESID 417 (K): 0.948 0.196 0.508 -0.362 1.507 -0.019 RESID 418 (T): 1.968 -0.541 -0.116 1.165 -1.263 0.605 RESID 419 (P): ----- -0.161 -1.334 -0.826 0.075 ----- RESID 420 (D): -0.517 -0.136 0.080 -0.768 0.017 -0.572 RESID 421 (E): 1.293 -0.051 -0.390 -0.504 0.951 -0.124 RESID 422 (I): 0.788 0.021 -0.249 -1.825 0.383 -0.231 RESID 423 (M): 2.934 0.004 -0.832 -1.431 0.115 -0.279 RESID 424 (S): 0.461 0.007 0.487 1.454 2.271 0.383 RESID 425 (G): 0.298 ----- -1.675 0.098 ----- 0.082 RESID 426 (R): -1.931 0.390 0.422 -2.062 0.022 0.277 RESID 427 (T): 2.906 -0.397 0.254 2.077 0.378 0.483 RESID 428 (D): -0.935 0.008 -0.403 -1.740 -0.503 0.842 RESID 429 (R): 2.405 -0.026 -1.663 -1.619 -0.152 -0.224 RESID 430 (L): -0.328 0.013 -0.785 -1.761 0.418 -0.132 RESID 431 (E): 2.697 0.109 -0.851 -0.915 0.886 0.341 RESID 432 (H): 2.479 0.034 -1.968 -2.485 -1.729 0.216 RESID 433 (L): 3.473 -0.321 -0.814 -1.230 0.302 0.538 RESID 434 (E): 0.809 0.076 -1.783 0.016 1.505 -0.236 RESID 435 (S): 1.187 0.259 -0.944 -1.109 1.236 0.294 DATA CS_STAT_INFO N RMS: 1.896 ppm Count: 96 Average Difference: -0.040 +/- 1.906 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 105 Average Difference: -0.033 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 101 Average Difference: 0.109 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 101 Average Difference: 0.023 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 97 Average Difference: -0.333 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 96 Average Difference: -0.030 +/- 0.485 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 125.531 -2.000 RESID 335 (R): HA 4.411 4.411 4.476 -0.065 RESID 335 (R): C 176.473 176.473 176.802 -0.329 RESID 335 (R): CA 56.571 56.571 55.970 0.601 RESID 335 (R): CB 31.352 31.352 30.409 0.943 RESID 335 (R): H 9.347 9.347 8.795 0.552 RESID 336 (L): N 121.545 121.545 123.455 -1.910 RESID 336 (L): HA 4.293 4.293 4.231 0.062 RESID 336 (L): C 178.837 178.837 177.930 0.907 RESID 336 (L): CA 54.652 54.652 55.619 -0.967 RESID 336 (L): CB 43.365 43.365 41.834 1.531 RESID 336 (L): H 8.556 8.556 8.463 0.093 RESID 337 (L): HA 3.441 3.441 2.945 0.496 RESID 337 (L): C 177.908 177.908 178.406 -0.498 RESID 337 (L): CA 58.771 58.771 58.220 0.551 RESID 337 (L): CB 40.192 40.192 41.574 -1.382 RESID 338 (W): N 114.624 114.624 117.573 -2.949 RESID 338 (W): HA 3.785 3.785 4.295 -0.510 RESID 338 (W): C 175.318 175.318 177.686 -2.368 RESID 338 (W): CA 59.891 59.891 59.937 -0.046 RESID 338 (W): CB 28.359 28.359 27.922 0.438 RESID 338 (W): H 7.515 7.515 7.985 -0.470 RESID 339 (D): HA 3.813 3.813 4.174 -0.361 RESID 339 (D): C 177.355 177.355 177.938 -0.583 RESID 339 (D): CA 56.291 56.291 56.244 0.047 RESID 339 (D): CB 41.591 41.591 40.019 1.572 RESID 340 (Y): N 120.906 120.906 120.436 0.470 RESID 340 (Y): HA 3.897 3.897 4.093 -0.196 RESID 340 (Y): C 177.011 177.011 177.344 -0.333 RESID 340 (Y): CA 61.913 61.913 60.649 1.264 RESID 340 (Y): CB 39.482 39.482 38.743 0.739 RESID 340 (Y): H 8.005 8.005 7.912 0.093 RESID 341 (V): N 115.016 115.016 118.392 -3.376 RESID 341 (V): HA 2.992 2.992 3.092 -0.100 RESID 341 (V): C 176.751 176.751 177.079 -0.328 RESID 341 (V): CA 66.910 66.910 66.514 0.396 RESID 341 (V): CB 30.968 30.968 30.900 0.068 RESID 341 (V): H 8.287 8.287 8.181 0.106 RESID 342 (Y): N 119.030 119.030 119.761 -0.731 RESID 342 (Y): HA 3.641 3.641 3.845 -0.204 RESID 342 (Y): C 178.659 178.659 177.868 0.791 RESID 342 (Y): CA 63.010 63.010 62.423 0.587 RESID 342 (Y): CB 38.212 38.212 37.682 0.530 RESID 342 (Y): H 7.673 7.673 8.069 -0.396 RESID 343 (Q): N 119.113 119.113 118.567 0.546 RESID 343 (Q): HA 3.828 3.828 4.144 -0.316 RESID 343 (Q): C 179.955 179.955 177.295 2.660 RESID 343 (Q): CA 58.871 58.871 58.108 0.763 RESID 343 (Q): CB 27.514 27.514 28.151 -0.637 RESID 343 (Q): H 8.161 8.161 7.614 0.547 RESID 344 (L): N 121.401 121.401 118.551 2.850 RESID 344 (L): HA 3.611 3.611 3.992 -0.381 RESID 344 (L): C 179.789 179.789 179.285 0.504 RESID 344 (L): CA 58.043 58.043 56.628 1.415 RESID 344 (L): CB 41.598 41.598 41.510 0.088 RESID 344 (L): H 7.825 7.825 7.479 0.346 RESID 345 (L): N 116.853 116.853 118.964 -2.111 RESID 345 (L): HA 3.504 3.504 3.743 -0.239 RESID 345 (L): C 178.149 178.149 178.637 -0.488 RESID 345 (L): CA 56.473 56.473 56.790 -0.317 RESID 345 (L): CB 41.322 41.322 39.989 1.333 RESID 345 (L): H 7.503 7.503 8.461 -0.958 RESID 346 (S): N 112.491 112.491 111.211 1.280 RESID 346 (S): HA 4.522 4.522 4.635 -0.113 RESID 346 (S): C 172.441 172.441 174.059 -1.618 RESID 346 (S): CA 58.859 58.859 58.756 0.103 RESID 346 (S): CB 63.987 63.987 63.840 0.147 RESID 346 (S): H 7.277 7.277 7.451 -0.174 RESID 347 (D): N 122.161 122.161 121.152 1.009 RESID 347 (D): HA 4.966 4.966 4.892 0.074 RESID 347 (D): C 175.692 175.692 176.116 -0.424 RESID 347 (D): CA 52.805 52.805 53.158 -0.353 RESID 347 (D): CB 43.392 43.392 42.776 0.616 RESID 347 (D): H 7.345 7.345 7.524 -0.179 RESID 348 (S): N 120.164 120.164 123.325 -3.161 RESID 348 (S): HA 4.356 4.356 4.182 0.174 RESID 348 (S): C 176.200 176.200 176.123 0.077 RESID 348 (S): CA 61.207 61.207 60.381 0.826 RESID 348 (S): CB 63.226 63.226 63.287 -0.061 RESID 348 (S): H 8.686 8.686 9.005 -0.319 RESID 349 (R): N 122.701 122.701 121.358 1.343 RESID 349 (R): HA 4.105 4.105 3.985 0.120 RESID 349 (R): C 178.120 178.120 177.215 0.905 RESID 349 (R): CA 58.604 58.604 58.129 0.475 RESID 349 (R): CB 29.854 29.854 29.558 0.296 RESID 349 (R): H 8.597 8.597 8.123 0.474 RESID 350 (Y): N 116.257 116.257 116.700 -0.443 RESID 350 (Y): HA 4.884 4.884 4.676 0.208 RESID 350 (Y): C 176.977 176.977 175.351 1.626 RESID 350 (Y): CA 58.758 58.758 56.780 1.978 RESID 350 (Y): CB 37.602 37.602 38.675 -1.073 RESID 350 (Y): H 8.285 8.285 7.719 0.566 RESID 351 (E): N 120.807 120.807 120.593 0.214 RESID 351 (E): HA 4.454 4.454 4.451 0.003 RESID 351 (E): C 176.277 176.277 177.411 -1.134 RESID 351 (E): CA 59.135 59.135 58.225 0.910 RESID 351 (E): CB 29.674 29.674 28.994 0.680 RESID 351 (E): H 7.527 7.527 7.702 -0.175 RESID 352 (N): N 114.501 114.501 116.370 -1.869 RESID 352 (N): HA 4.471 4.471 4.521 -0.050 RESID 352 (N): C 174.426 174.426 175.804 -1.378 RESID 352 (N): CA 54.002 54.002 54.800 -0.798 RESID 352 (N): CB 36.943 36.943 38.354 -1.411 RESID 352 (N): H 8.647 8.647 8.122 0.525 RESID 353 (F): N 115.528 115.528 115.701 -0.173 RESID 353 (F): HA 4.751 4.751 4.757 -0.006 RESID 353 (F): C 176.374 176.374 175.839 0.535 RESID 353 (F): CA 59.617 59.617 58.107 1.510 RESID 353 (F): CB 41.431 41.431 41.130 0.301 RESID 353 (F): H 8.578 8.578 7.689 0.889 RESID 354 (I): N 120.520 120.520 118.467 2.053 RESID 354 (I): HA 5.063 5.063 5.019 0.044 RESID 354 (I): C 170.331 170.331 172.964 -2.633 RESID 354 (I): CA 59.835 59.835 60.617 -0.782 RESID 354 (I): CB 40.605 40.605 41.942 -1.337 RESID 354 (I): H 8.436 8.436 8.566 -0.130 RESID 355 (R): N 121.401 121.401 120.885 0.516 RESID 355 (R): HA 4.916 4.916 4.811 0.105 RESID 355 (R): C 175.099 175.099 173.939 1.160 RESID 355 (R): CA 54.461 54.461 55.048 -0.587 RESID 355 (R): CB 33.662 33.662 33.715 -0.053 RESID 355 (R): H 8.668 8.668 9.037 -0.369 RESID 356 (W): N 122.022 122.022 123.746 -1.724 RESID 356 (W): HA 4.894 4.894 4.895 -0.001 RESID 356 (W): C 176.606 176.606 176.888 -0.282 RESID 356 (W): CA 57.835 57.835 57.505 0.330 RESID 356 (W): CB 30.564 30.564 29.544 1.020 RESID 356 (W): H 9.149 9.149 9.001 0.148 RESID 357 (E): N 125.415 125.415 125.527 -0.112 RESID 357 (E): HA 4.686 4.686 4.379 0.307 RESID 357 (E): C 176.709 176.709 176.289 0.420 RESID 357 (E): CA 56.939 56.939 58.337 -1.398 RESID 357 (E): CB 31.545 31.545 30.782 0.763 RESID 357 (E): H 9.524 9.524 8.649 0.875 RESID 358 (D): N 116.214 116.214 118.892 -2.678 RESID 358 (D): HA 4.759 4.759 4.854 -0.095 RESID 358 (D): C 176.124 176.124 175.513 0.611 RESID 358 (D): CA 53.481 53.481 53.564 -0.083 RESID 358 (D): CB 41.921 41.921 42.314 -0.393 RESID 358 (D): H 7.828 7.828 8.289 -0.461 RESID 359 (K): N 127.750 127.750 125.349 2.401 RESID 359 (K): HA 3.162 3.162 2.904 0.258 RESID 359 (K): C 178.683 178.683 177.605 1.078 RESID 359 (K): CA 60.173 60.173 58.926 1.246 RESID 359 (K): CB 32.728 32.728 32.036 0.692 RESID 359 (K): H 9.221 9.221 8.546 0.675 RESID 360 (E): N 119.608 119.608 117.778 1.830 RESID 360 (E): HA 3.923 3.923 4.103 -0.180 RESID 360 (E): C 178.598 178.598 178.119 0.479 RESID 360 (E): CA 59.512 59.512 58.176 1.336 RESID 360 (E): CB 29.188 29.188 28.869 0.319 RESID 360 (E): H 8.343 8.343 8.415 -0.072 RESID 361 (S): N 113.313 113.313 113.178 0.135 RESID 361 (S): HA 4.485 4.485 4.424 0.061 RESID 361 (S): C 172.284 172.284 173.182 -0.898 RESID 361 (S): CA 58.745 58.745 58.831 -0.086 RESID 361 (S): CB 63.728 63.728 63.379 0.349 RESID 361 (S): H 7.466 7.466 7.827 -0.361 RESID 362 (K): N 115.197 115.197 116.578 -1.381 RESID 362 (K): HA 3.894 3.894 3.945 -0.051 RESID 362 (K): C 175.489 175.489 175.282 0.207 RESID 362 (K): CA 57.641 57.641 57.218 0.423 RESID 362 (K): CB 29.811 29.811 29.416 0.395 RESID 362 (K): H 7.741 7.741 7.627 0.114 RESID 363 (I): N 118.359 118.359 119.793 -1.434 RESID 363 (I): HA 5.356 5.356 4.997 0.359 RESID 363 (I): C 177.019 177.019 175.692 1.327 RESID 363 (I): CA 60.455 60.455 61.111 -0.655 RESID 363 (I): CB 40.081 40.081 39.372 0.709 RESID 363 (I): H 8.268 8.268 8.508 -0.240 RESID 364 (F): N 128.287 128.287 125.782 2.505 RESID 364 (F): HA 5.576 5.576 5.773 -0.197 RESID 364 (F): C 170.447 170.447 172.832 -2.385 RESID 364 (F): CA 55.128 55.128 55.370 -0.242 RESID 364 (F): CB 44.010 44.010 43.056 0.954 RESID 364 (F): H 9.962 9.962 9.424 0.538 RESID 365 (R): N 120.900 120.900 121.244 -0.344 RESID 365 (R): HA 5.486 5.486 5.337 0.149 RESID 365 (R): C 176.462 176.462 174.940 1.522 RESID 365 (R): CA 53.609 53.609 53.875 -0.266 RESID 365 (R): CB 36.518 36.518 34.706 1.812 RESID 365 (R): H 9.427 9.427 9.425 0.002 RESID 366 (I): N 125.534 125.534 126.291 -0.757 RESID 366 (I): HA 4.209 4.209 4.275 -0.066 RESID 366 (I): C 173.899 173.899 175.478 -1.579 RESID 366 (I): CA 63.033 63.033 61.928 1.105 RESID 366 (I): CB 37.889 37.889 37.840 0.049 RESID 366 (I): H 8.643 8.643 9.128 -0.485 RESID 367 (V): N 129.194 129.194 127.502 1.692 RESID 367 (V): HA 3.679 3.679 3.986 -0.307 RESID 367 (V): C 175.919 175.919 176.324 -0.405 RESID 367 (V): CA 64.068 64.068 64.126 -0.058 RESID 367 (V): CB 32.884 32.884 32.206 0.678 RESID 367 (V): H 7.841 7.841 8.416 -0.575 RESID 368 (D): N 114.969 114.969 117.598 -2.629 RESID 368 (D): HA 5.222 5.222 5.090 0.132 RESID 368 (D): C 173.227 173.227 174.610 -1.383 RESID 368 (D): CA 50.238 50.238 51.244 -1.006 RESID 368 (D): CB 42.181 42.181 42.877 -0.696 RESID 368 (D): H 7.316 7.316 8.152 -0.836 RESID 369 (P): HA 3.809 3.809 4.067 -0.258 RESID 369 (P): C 177.958 177.958 178.467 -0.509 RESID 369 (P): CA 65.612 65.612 65.022 0.590 RESID 369 (P): CB 31.068 31.068 31.795 -0.727 RESID 370 (N): N 115.480 115.480 117.637 -2.157 RESID 370 (N): HA 4.604 4.604 4.538 0.066 RESID 370 (N): C 178.566 178.566 177.818 0.748 RESID 370 (N): CA 56.471 56.471 56.360 0.111 RESID 370 (N): CB 38.068 38.068 38.355 -0.287 RESID 370 (N): H 8.094 8.094 7.970 0.124 RESID 371 (G): N 111.371 111.371 108.286 3.085 RESID 371 (G): C 176.018 176.018 175.613 0.405 RESID 371 (G): CA 47.862 47.862 46.325 1.537 RESID 371 (G): H 8.632 8.632 9.245 -0.613 RESID 372 (L): N 122.901 122.901 122.183 0.718 RESID 372 (L): HA 4.035 4.035 4.215 -0.180 RESID 372 (L): C 177.704 177.704 178.535 -0.831 RESID 372 (L): CA 57.913 57.913 56.999 0.914 RESID 372 (L): CB 42.136 42.136 41.319 0.817 RESID 372 (L): H 8.876 8.876 7.992 0.884 RESID 373 (A): N 120.103 120.103 121.957 -1.854 RESID 373 (A): HA 4.462 4.462 4.225 0.237 RESID 373 (A): C 179.091 179.091 179.082 0.009 RESID 373 (A): CA 55.441 55.441 55.325 0.116 RESID 373 (A): CB 18.098 18.098 18.580 -0.482 RESID 373 (A): H 8.062 8.062 8.520 -0.458 RESID 374 (R): N 118.071 118.071 118.802 -0.731 RESID 374 (R): HA 4.117 4.117 4.091 0.026 RESID 374 (R): C 179.414 179.414 178.267 1.147 RESID 374 (R): CA 59.297 59.297 59.009 0.288 RESID 374 (R): CB 30.069 30.069 29.719 0.350 RESID 374 (R): H 7.725 7.725 7.750 -0.025 RESID 375 (L): N 121.601 121.601 121.915 -0.314 RESID 375 (L): HA 4.015 4.015 4.207 -0.192 RESID 375 (L): C 180.087 180.087 178.865 1.222 RESID 375 (L): CA 58.553 58.553 58.241 0.312 RESID 375 (L): CB 41.495 41.495 41.394 0.101 RESID 375 (L): H 7.877 7.877 7.571 0.306 RESID 376 (W): N 121.543 121.543 121.139 0.404 RESID 376 (W): HA 4.333 4.333 3.908 0.425 RESID 376 (W): C 177.572 177.572 178.362 -0.790 RESID 376 (W): CA 59.091 59.091 59.468 -0.377 RESID 376 (W): CB 30.305 30.305 29.603 0.702 RESID 376 (W): H 8.615 8.615 8.725 -0.110 RESID 377 (G): N 105.532 105.532 105.964 -0.432 RESID 377 (G): C 176.057 176.057 176.069 -0.012 RESID 377 (G): CA 48.035 48.035 47.145 0.890 RESID 377 (G): H 8.877 8.877 8.842 0.035 RESID 378 (N): N 119.996 119.996 121.094 -1.098 RESID 378 (N): HA 4.403 4.403 4.395 0.008 RESID 378 (N): C 178.112 178.112 177.624 0.488 RESID 378 (N): CA 56.229 56.229 56.018 0.211 RESID 378 (N): CB 38.272 38.272 38.224 0.048 RESID 378 (N): H 8.176 8.176 8.244 -0.068 RESID 379 (H): N 121.459 121.459 120.078 1.381 RESID 379 (H): HA 4.129 4.129 4.287 -0.158 RESID 379 (H): C 175.858 175.858 176.677 -0.819 RESID 379 (H): CA 59.234 59.234 58.864 0.370 RESID 379 (H): CB 29.473 29.473 29.564 -0.091 RESID 379 (H): H 8.138 8.138 8.639 -0.501 RESID 380 (K): N 115.130 115.130 115.779 -0.649 RESID 380 (K): HA 3.797 3.797 3.964 -0.167 RESID 380 (K): C 175.468 175.468 175.677 -0.209 RESID 380 (K): CA 54.085 54.085 55.900 -1.815 RESID 380 (K): CB 30.887 30.887 32.406 -1.519 RESID 380 (K): H 7.552 7.552 7.625 -0.073 RESID 381 (N): N 116.632 116.632 114.790 1.842 RESID 381 (N): HA 4.264 4.264 4.318 -0.054 RESID 381 (N): C 174.332 174.332 173.768 0.564 RESID 381 (N): CA 54.189 54.189 53.918 0.271 RESID 381 (N): CB 37.343 37.343 37.709 -0.367 RESID 381 (N): H 7.715 7.715 7.750 -0.035 RESID 382 (R): N 117.701 117.701 118.043 -0.342 RESID 382 (R): HA 4.583 4.583 4.626 -0.043 RESID 382 (R): C 176.172 176.172 176.066 0.106 RESID 382 (R): CA 54.167 54.167 53.918 0.249 RESID 382 (R): CB 31.882 31.882 31.677 0.205 RESID 382 (R): H 8.465 8.465 8.314 0.151 RESID 383 (T): N 114.338 114.338 114.660 -0.322 RESID 383 (T): HA 4.208 4.208 4.281 -0.073 RESID 383 (T): C 174.496 174.496 174.956 -0.460 RESID 383 (T): CA 62.345 62.345 64.003 -1.658 RESID 383 (T): CB 69.699 69.699 69.292 0.407 RESID 383 (T): H 8.274 8.274 8.481 -0.207 RESID 384 (N): N 119.031 119.031 121.351 -2.320 RESID 384 (N): HA 4.607 4.607 4.823 -0.216 RESID 384 (N): C 174.829 174.829 173.549 1.280 RESID 384 (N): CA 53.155 53.155 52.704 0.451 RESID 384 (N): CB 37.871 37.871 37.676 0.195 RESID 384 (N): H 8.457 8.457 8.391 0.066 RESID 385 (M): N 119.922 119.922 120.159 -0.237 RESID 385 (M): HA 4.558 4.558 4.706 -0.148 RESID 385 (M): C 174.921 174.921 174.512 0.409 RESID 385 (M): CA 55.271 55.271 54.247 1.024 RESID 385 (M): CB 30.991 30.991 33.775 -2.784 RESID 385 (M): H 8.073 8.073 7.277 0.796 RESID 386 (T): N 113.771 113.771 117.429 -3.658 RESID 386 (T): HA 4.693 4.693 4.637 0.056 RESID 386 (T): C 175.459 175.459 174.771 0.688 RESID 386 (T): CA 59.043 59.043 59.392 -0.349 RESID 386 (T): CB 72.393 72.393 71.901 0.492 RESID 386 (T): H 7.076 7.076 8.154 -1.078 RESID 387 (Y): N 123.521 123.521 121.966 1.555 RESID 387 (Y): HA 4.127 4.127 4.243 -0.116 RESID 387 (Y): C 177.432 177.432 177.115 0.317 RESID 387 (Y): CA 62.527 62.527 61.704 0.823 RESID 387 (Y): CB 37.289 37.289 38.839 -1.550 RESID 387 (Y): H 9.726 9.726 9.095 0.631 RESID 388 (E): N 121.083 121.083 119.457 1.626 RESID 388 (E): HA 3.825 3.825 3.865 -0.040 RESID 388 (E): C 179.225 179.225 178.673 0.552 RESID 388 (E): CA 60.476 60.476 59.555 0.921 RESID 388 (E): CB 29.087 29.087 28.857 0.230 RESID 388 (E): H 8.843 8.843 8.174 0.669 RESID 389 (K): N 119.209 119.209 119.031 0.178 RESID 389 (K): HA 3.971 3.971 4.013 -0.042 RESID 389 (K): C 179.944 179.944 179.162 0.782 RESID 389 (K): CA 59.897 59.897 58.920 0.977 RESID 389 (K): CB 33.359 33.359 32.173 1.185 RESID 389 (K): H 7.605 7.605 7.430 0.175 RESID 390 (M): N 122.401 122.401 120.806 1.595 RESID 390 (M): HA 3.944 3.944 3.863 0.081 RESID 390 (M): C 177.716 177.716 177.079 0.637 RESID 390 (M): CA 59.547 59.547 59.099 0.448 RESID 390 (M): CB 33.315 33.315 32.345 0.970 RESID 390 (M): H 8.229 8.229 7.750 0.479 RESID 391 (S): N 114.652 114.652 114.491 0.161 RESID 391 (S): HA 3.771 3.771 3.698 0.073 RESID 391 (S): C 176.449 176.449 176.120 0.329 RESID 391 (S): CA 61.554 61.554 61.251 0.303 RESID 391 (S): CB 62.278 62.278 62.722 -0.445 RESID 391 (S): H 8.829 8.829 8.320 0.509 RESID 392 (R): N 122.213 122.213 120.332 1.881 RESID 392 (R): HA 3.945 3.945 3.899 0.046 RESID 392 (R): C 178.600 178.600 177.597 1.003 RESID 392 (R): CA 59.571 59.571 58.829 0.742 RESID 392 (R): CB 29.914 29.914 28.960 0.954 RESID 392 (R): H 7.413 7.413 7.573 -0.160 RESID 393 (A): N 122.327 122.327 122.016 0.311 RESID 393 (A): HA 4.157 4.157 3.850 0.307 RESID 393 (A): C 180.147 180.147 178.971 1.176 RESID 393 (A): CA 54.749 54.749 54.194 0.555 RESID 393 (A): CB 18.529 18.529 17.800 0.729 RESID 393 (A): H 7.256 7.256 7.145 0.111 RESID 394 (L): N 117.582 117.582 118.474 -0.892 RESID 394 (L): HA 3.769 3.769 3.362 0.407 RESID 394 (L): C 178.139 178.139 178.750 -0.611 RESID 394 (L): CA 58.012 58.012 57.408 0.604 RESID 394 (L): CB 41.396 41.396 41.131 0.265 RESID 394 (L): H 7.768 7.768 7.739 0.029 RESID 395 (R): N 116.204 116.204 116.337 -0.133 RESID 395 (R): HA 3.445 3.445 3.347 0.098 RESID 395 (R): C 179.423 179.423 179.122 0.301 RESID 395 (R): CA 58.829 58.829 58.420 0.409 RESID 395 (R): CB 29.776 29.776 29.350 0.426 RESID 395 (R): H 7.595 7.595 8.253 -0.658 RESID 396 (H): N 118.573 118.573 120.564 -1.991 RESID 396 (H): HA 4.401 4.401 4.409 -0.008 RESID 396 (H): C 177.218 177.218 177.422 -0.204 RESID 396 (H): CA 58.821 58.821 59.011 -0.190 RESID 396 (H): CB 29.753 29.753 29.387 0.366 RESID 396 (H): H 7.362 7.362 7.118 0.244 RESID 397 (Y): N 115.773 115.773 119.077 -3.304 RESID 397 (Y): HA 4.259 4.259 4.021 0.238 RESID 397 (Y): C 178.802 178.802 178.101 0.701 RESID 397 (Y): CA 60.329 60.329 59.490 0.839 RESID 397 (Y): CB 37.379 37.379 36.727 0.652 RESID 397 (Y): H 7.568 7.568 8.093 -0.525 RESID 398 (Y): N 121.825 121.825 117.572 4.253 RESID 398 (Y): HA 5.413 5.413 4.836 0.577 RESID 398 (Y): C 181.169 181.169 178.916 2.253 RESID 398 (Y): CA 57.775 57.775 59.140 -1.365 RESID 398 (Y): CB 36.972 36.972 37.109 -0.137 RESID 398 (Y): H 8.116 8.116 7.505 0.611 RESID 399 (K): N 120.934 120.934 119.552 1.382 RESID 399 (K): HA 4.127 4.127 4.134 -0.007 RESID 399 (K): C 177.928 177.928 177.734 0.194 RESID 399 (K): CA 58.912 58.912 58.965 -0.053 RESID 399 (K): CB 32.188 32.188 32.144 0.044 RESID 399 (K): H 7.771 7.771 7.735 0.036 RESID 400 (L): N 116.022 116.022 116.871 -0.849 RESID 400 (L): HA 4.291 4.291 4.346 -0.055 RESID 400 (L): C 175.827 175.827 176.302 -0.475 RESID 400 (L): CA 54.675 54.675 54.257 0.418 RESID 400 (L): CB 43.081 43.081 40.651 2.430 RESID 400 (L): H 7.144 7.144 7.465 -0.321 RESID 401 (N): N 115.201 115.201 113.967 1.234 RESID 401 (N): HA 4.352 4.352 4.374 -0.022 RESID 401 (N): C 173.517 173.517 174.508 -0.991 RESID 401 (N): CA 54.602 54.602 54.570 0.032 RESID 401 (N): CB 37.381 37.381 37.148 0.233 RESID 401 (N): H 8.047 8.047 7.678 0.369 RESID 402 (I): N 113.907 113.907 116.097 -2.190 RESID 402 (I): HA 4.059 4.059 4.025 0.034 RESID 402 (I): C 176.279 176.279 175.382 0.897 RESID 402 (I): CA 63.797 63.797 62.602 1.195 RESID 402 (I): CB 40.395 40.395 40.099 0.296 RESID 402 (I): H 7.986 7.986 8.299 -0.313 RESID 403 (I): N 116.766 116.766 115.388 1.378 RESID 403 (I): HA 5.042 5.042 4.646 0.396 RESID 403 (I): C 173.945 173.945 174.456 -0.511 RESID 403 (I): CA 59.247 59.247 59.291 -0.044 RESID 403 (I): CB 43.414 43.414 41.945 1.469 RESID 403 (I): H 7.042 7.042 7.104 -0.062 RESID 404 (R): N 123.256 123.256 120.436 2.820 RESID 404 (R): HA 4.751 4.751 4.511 0.239 RESID 404 (R): C 174.757 174.757 173.690 1.067 RESID 404 (R): CA 54.274 54.274 54.640 -0.366 RESID 404 (R): CB 34.492 34.492 33.568 0.924 RESID 404 (R): H 8.931 8.931 9.217 -0.286 RESID 405 (K): N 125.627 125.627 121.483 4.144 RESID 405 (K): HA 4.076 4.076 4.422 -0.346 RESID 405 (K): C 176.481 176.481 176.052 0.429 RESID 405 (K): CA 56.446 56.446 53.953 2.493 RESID 405 (K): CB 32.758 32.758 33.607 -0.849 RESID 405 (K): H 8.294 8.294 8.133 0.161 RESID 406 (E): N 128.187 128.187 125.943 2.244 RESID 406 (E): HA 4.447 4.447 4.516 -0.069 RESID 406 (E): C 174.401 174.401 175.010 -0.609 RESID 406 (E): CA 53.751 53.751 53.306 0.445 RESID 406 (E): CB 29.951 29.951 28.161 1.790 RESID 406 (E): H 8.016 8.016 8.122 -0.106 RESID 407 (P): HA 4.288 4.288 4.355 -0.067 RESID 407 (P): C 177.654 177.654 176.932 0.722 RESID 407 (P): CA 63.433 63.433 62.992 0.441 RESID 407 (P): CB 32.152 32.152 31.018 1.134 RESID 408 (G): N 109.679 109.679 113.678 -3.999 RESID 408 (G): C 173.976 173.976 174.392 -0.416 RESID 408 (G): CA 45.539 45.539 44.851 0.688 RESID 408 (G): H 8.514 8.514 8.428 0.086 RESID 409 (Q): N 116.897 116.897 119.423 -2.526 RESID 409 (Q): HA 4.489 4.489 4.651 -0.162 RESID 409 (Q): C 175.371 175.371 175.376 -0.005 RESID 409 (Q): CA 54.472 54.472 54.115 0.357 RESID 409 (Q): CB 31.301 31.301 30.326 0.975 RESID 409 (Q): H 7.572 7.572 8.784 -1.212 RESID 410 (R): N 120.458 120.458 119.151 1.307 RESID 410 (R): HA 4.275 4.275 4.294 -0.019 RESID 410 (R): C 176.227 176.227 177.089 -0.862 RESID 410 (R): CA 56.891 56.891 57.685 -0.794 RESID 410 (R): CB 31.475 31.475 29.880 1.595 RESID 410 (R): H 8.254 8.254 8.628 -0.374 RESID 411 (L): N 119.424 119.424 121.531 -2.107 RESID 411 (L): HA 4.048 4.048 4.568 -0.520 RESID 411 (L): C 173.277 173.277 175.465 -2.188 RESID 411 (L): CA 55.111 55.111 53.687 1.424 RESID 411 (L): CB 40.298 40.298 41.280 -0.982 RESID 411 (L): H 8.467 8.467 8.003 0.464 RESID 412 (L): N 119.126 119.126 121.759 -2.633 RESID 412 (L): HA 5.036 5.036 4.667 0.369 RESID 412 (L): C 175.323 175.323 174.611 0.712 RESID 412 (L): CA 53.175 53.175 53.662 -0.487 RESID 412 (L): CB 45.482 45.482 43.133 2.349 RESID 412 (L): H 6.769 6.769 7.158 -0.389 RESID 413 (F): N 122.107 122.107 123.422 -1.315 RESID 413 (F): HA 4.848 4.848 4.864 -0.016 RESID 413 (F): C 172.764 172.764 173.482 -0.718 RESID 413 (F): CA 55.848 55.848 56.237 -0.389 RESID 413 (F): CB 44.675 44.675 43.001 1.675 RESID 413 (F): H 8.648 8.648 9.039 -0.391 RESID 414 (R): N 119.466 119.466 121.874 -2.408 RESID 414 (R): HA 5.578 5.578 5.209 0.369 RESID 414 (R): C 177.476 177.476 175.167 2.309 RESID 414 (R): CA 54.198 54.198 54.211 -0.013 RESID 414 (R): CB 36.128 36.128 33.326 2.802 RESID 414 (R): H 9.117 9.117 8.885 0.232 RESID 415 (F): N 124.357 124.357 128.303 -3.946 RESID 415 (F): HA 5.037 5.037 4.790 0.247 RESID 415 (F): C 176.084 176.084 176.264 -0.180 RESID 415 (F): CA 59.719 59.719 59.754 -0.035 RESID 415 (F): CB 40.812 40.812 39.356 1.456 RESID 415 (F): H 8.984 8.984 9.624 -0.640 RESID 416 (M): N 121.301 121.301 124.223 -2.922 RESID 416 (M): HA 4.670 4.670 4.264 0.406 RESID 416 (M): C 176.543 176.543 176.262 0.281 RESID 416 (M): CA 54.863 54.863 57.404 -2.541 RESID 416 (M): CB 31.711 31.711 32.573 -0.862 RESID 416 (M): H 8.671 8.671 8.799 -0.128 RESID 417 (K): N 117.759 117.759 116.784 0.975 RESID 417 (K): HA 4.856 4.856 4.645 0.211 RESID 417 (K): C 175.445 175.445 174.905 0.540 RESID 417 (K): CA 54.550 54.550 55.060 -0.510 RESID 417 (K): CB 37.828 37.828 36.153 1.675 RESID 417 (K): H 7.656 7.656 7.674 -0.018 RESID 418 (T): N 112.506 112.506 113.078 -0.572 RESID 418 (T): HA 4.372 4.372 5.115 -0.743 RESID 418 (T): C 173.594 173.594 174.085 -0.491 RESID 418 (T): CA 59.640 59.640 58.398 1.242 RESID 418 (T): CB 68.065 68.065 69.251 -1.187 RESID 418 (T): H 8.685 8.685 8.739 -0.054 RESID 419 (P): HA 3.748 3.748 3.849 -0.102 RESID 419 (P): C 177.219 177.219 178.415 -1.196 RESID 419 (P): CA 65.592 65.592 66.400 -0.808 RESID 419 (P): CB 31.739 31.739 31.592 0.147 RESID 420 (D): N 114.631 114.631 115.078 -0.447 RESID 420 (D): HA 4.265 4.265 4.309 -0.044 RESID 420 (D): C 177.962 177.962 178.214 -0.252 RESID 420 (D): CA 56.371 56.371 57.401 -1.030 RESID 420 (D): CB 40.662 40.662 40.644 0.018 RESID 420 (D): H 7.962 7.962 8.656 -0.694 RESID 421 (E): N 119.501 119.501 119.021 0.480 RESID 421 (E): HA 4.043 4.043 4.135 -0.092 RESID 421 (E): C 178.599 178.599 179.155 -0.556 RESID 421 (E): CA 58.113 58.113 58.495 -0.382 RESID 421 (E): CB 30.721 30.721 29.785 0.936 RESID 421 (E): H 7.661 7.661 7.671 -0.010 RESID 422 (I): N 120.594 120.594 120.410 0.184 RESID 422 (I): HA 3.641 3.641 3.646 -0.005 RESID 422 (I): C 177.752 177.752 177.922 -0.170 RESID 422 (I): CA 62.931 62.931 64.849 -1.918 RESID 422 (I): CB 38.185 38.185 37.932 0.253 RESID 422 (I): H 7.861 7.861 8.064 -0.203 RESID 423 (M): N 119.187 119.187 116.943 2.244 RESID 423 (M): HA 4.391 4.391 4.303 0.088 RESID 423 (M): C 176.982 176.982 177.844 -0.862 RESID 423 (M): CA 56.491 56.491 58.567 -2.076 RESID 423 (M): CB 32.584 32.584 32.618 -0.034 RESID 423 (M): H 8.158 8.158 8.474 -0.316 RESID 424 (S): N 114.933 114.933 112.451 2.482 RESID 424 (S): HA 4.394 4.394 4.408 -0.014 RESID 424 (S): C 175.238 175.238 174.681 0.557 RESID 424 (S): CA 59.423 59.423 58.495 0.928 RESID 424 (S): CB 63.695 63.695 61.722 1.973 RESID 424 (S): H 7.854 7.854 7.938 -0.084 RESID 425 (G): N 110.045 110.045 110.718 -0.673 RESID 425 (G): C 174.194 174.194 175.913 -1.719 RESID 425 (G): CA 45.432 45.432 45.600 -0.168 RESID 425 (G): H 8.061 8.061 8.206 -0.145 RESID 426 (R): N 119.987 119.987 122.221 -2.234 RESID 426 (R): HA 4.475 4.475 4.153 0.322 RESID 426 (R): C 177.308 177.308 177.285 0.023 RESID 426 (R): CA 56.195 56.195 58.459 -2.264 RESID 426 (R): CB 30.354 30.354 30.267 0.087 RESID 426 (R): H 8.092 8.092 8.029 0.063 RESID 427 (T): N 114.398 114.398 111.044 3.354 RESID 427 (T): HA 4.298 4.298 4.640 -0.342 RESID 427 (T): C 174.913 174.913 174.318 0.595 RESID 427 (T): CA 62.673 62.673 61.092 1.581 RESID 427 (T): CB 69.473 69.473 69.476 -0.003 RESID 427 (T): H 8.319 8.319 7.617 0.702 RESID 428 (D): N 121.983 121.983 123.044 -1.061 RESID 428 (D): HA 4.508 4.508 4.776 -0.268 RESID 428 (D): C 176.956 176.956 177.432 -0.476 RESID 428 (D): CA 55.433 55.433 57.075 -1.642 RESID 428 (D): CB 40.746 40.746 41.278 -0.532 RESID 428 (D): H 8.488 8.488 7.642 0.846 RESID 429 (R): N 119.821 119.821 116.995 2.826 RESID 429 (R): HA 4.277 4.277 4.356 -0.079 RESID 429 (R): C 177.078 177.078 178.654 -1.576 RESID 429 (R): CA 56.984 56.984 58.364 -1.380 RESID 429 (R): CB 30.224 30.224 30.388 -0.164 RESID 429 (R): H 8.088 8.088 7.649 0.439 RESID 430 (L): N 120.887 120.887 121.947 -1.060 RESID 430 (L): HA 4.176 4.176 4.324 -0.148 RESID 430 (L): C 177.732 177.732 177.911 -0.179 RESID 430 (L): CA 56.324 56.324 57.243 -0.919 RESID 430 (L): CB 42.262 42.262 41.936 0.326 RESID 430 (L): H 7.945 7.945 8.006 -0.061 RESID 431 (E): N 119.799 119.799 116.673 3.126 RESID 431 (E): HA 4.082 4.082 3.996 0.086 RESID 431 (E): C 177.281 177.281 177.246 0.035 RESID 431 (E): CA 58.011 58.011 58.915 -0.904 RESID 431 (E): CB 30.191 30.191 29.318 0.873 RESID 431 (E): H 8.268 8.268 8.029 0.239 RESID 432 (H): N 118.048 118.048 114.850 3.198 RESID 432 (H): HA 4.584 4.584 4.534 0.050 RESID 432 (H): C 175.678 175.678 178.164 -2.486 RESID 432 (H): CA 56.571 56.571 58.304 -1.733 RESID 432 (H): CB 29.352 29.352 30.755 -1.403 RESID 432 (H): H 8.166 8.166 7.728 0.438 RESID 433 (L): N 122.228 122.228 119.392 2.836 RESID 433 (L): HA 4.176 4.176 4.381 -0.205 RESID 433 (L): C 177.904 177.904 178.493 -0.589 RESID 433 (L): CA 56.237 56.237 57.651 -1.414 RESID 433 (L): CB 42.305 42.305 41.711 0.594 RESID 433 (L): H 8.072 8.072 7.622 0.450 RESID 434 (E): N 119.413 119.413 118.083 1.330 RESID 434 (E): HA 4.309 4.309 4.139 0.170 RESID 434 (E): C 176.560 176.560 177.386 -0.826 RESID 434 (E): CA 57.098 57.098 57.729 -0.631 RESID 434 (E): CB 30.301 30.301 29.184 1.117 RESID 434 (E): H 8.331 8.331 8.144 0.187 RESID 435 (S): N 115.859 115.859 115.016 0.843 RESID 435 (S): HA 4.443 4.443 4.150 0.293 RESID 435 (S): C 173.630 173.630 174.867 -1.237 RESID 435 (S): CA 58.591 58.591 60.902 -2.311 RESID 435 (S): CB 64.066 64.066 63.235 0.831 RESID 435 (S): H 7.976 7.976 7.485 0.491 N HA C CA CB H RESID 336 (L): -1.910 0.062 0.907 -0.967 1.531 0.093 RESID 337 (L): ----- 0.496 -0.498 0.551 -1.382 ----- RESID 338 (W): -2.949 -0.510 -2.368 -0.046 0.438 -0.470 RESID 339 (D): ----- -0.361 -0.583 0.047 1.572 ----- RESID 340 (Y): 0.470 -0.196 -0.333 1.264 0.739 0.093 RESID 341 (V): -3.376 -0.100 -0.328 0.396 0.068 0.106 RESID 342 (Y): -0.731 -0.204 0.791 0.587 0.530 -0.396 RESID 343 (Q): 0.546 -0.316 2.660 0.763 -0.637 0.547 RESID 344 (L): 2.850 -0.381 0.504 1.415 0.088 0.346 RESID 345 (L): -2.111 -0.239 -0.488 -0.317 1.333 -0.958 RESID 346 (S): 1.280 -0.113 -1.618 0.103 0.147 -0.174 RESID 347 (D): 1.009 0.074 -0.424 -0.353 0.616 -0.179 RESID 348 (S): -3.161 0.174 0.077 0.826 -0.061 -0.319 RESID 349 (R): 1.343 0.120 0.905 0.475 0.296 0.474 RESID 350 (Y): -0.443 0.208 1.626 1.978 -1.073 0.566 RESID 351 (E): 0.214 0.003 -1.134 0.910 0.680 -0.175 RESID 352 (N): -1.869 -0.050 -1.378 -0.798 -1.411 0.525 RESID 353 (F): -0.173 -0.006 0.535 1.510 0.301 0.889 RESID 354 (I): 2.053 0.044 -2.633 -0.782 -1.337 -0.130 RESID 355 (R): 0.516 0.105 1.160 -0.587 -0.053 -0.369 RESID 356 (W): -1.724 -0.001 -0.282 0.330 1.020 0.148 RESID 357 (E): -0.112 0.307 0.420 -1.398 0.763 0.875 RESID 358 (D): -2.678 -0.095 0.611 -0.083 -0.393 -0.461 RESID 359 (K): 2.401 0.258 1.078 1.246 0.692 0.675 RESID 360 (E): 1.830 -0.180 0.479 1.336 0.319 -0.072 RESID 361 (S): 0.135 0.061 -0.898 -0.086 0.349 -0.361 RESID 362 (K): -1.381 -0.051 0.207 0.423 0.395 0.114 RESID 363 (I): -1.434 0.359 1.327 -0.655 0.709 -0.240 RESID 364 (F): 2.505 -0.197 -2.385 -0.242 0.954 0.538 RESID 365 (R): -0.344 0.149 1.522 -0.266 1.812 0.002 RESID 366 (I): -0.757 -0.066 -1.579 1.105 0.049 -0.485 RESID 367 (V): 1.692 -0.307 -0.405 -0.058 0.678 -0.575 RESID 368 (D): -2.629 0.132 -1.383 -1.006 -0.696 -0.836 RESID 369 (P): ----- -0.258 -0.509 0.590 -0.727 ----- RESID 370 (N): -2.157 0.066 0.748 0.111 -0.287 0.124 RESID 371 (G): 3.085 ----- 0.405 1.537 ----- -0.613 RESID 372 (L): 0.718 -0.180 -0.831 0.914 0.817 0.884 RESID 373 (A): -1.854 0.237 0.009 0.116 -0.482 -0.458 RESID 374 (R): -0.731 0.026 1.147 0.288 0.350 -0.025 RESID 375 (L): -0.314 -0.192 1.222 0.312 0.101 0.306 RESID 376 (W): 0.404 0.425 -0.790 -0.377 0.702 -0.110 RESID 377 (G): -0.432 ----- -0.012 0.890 ----- 0.035 RESID 378 (N): -1.098 0.008 0.488 0.211 0.048 -0.068 RESID 379 (H): 1.381 -0.158 -0.819 0.370 -0.091 -0.501 RESID 380 (K): -0.649 -0.167 -0.209 -1.815 -1.519 -0.073 RESID 381 (N): 1.842 -0.054 0.564 0.271 -0.367 -0.035 RESID 382 (R): -0.342 -0.043 0.106 0.249 0.205 0.151 RESID 383 (T): -0.322 -0.073 -0.460 -1.658 0.407 -0.207 RESID 384 (N): -2.320 -0.216 1.280 0.451 0.195 0.066 RESID 385 (M): -0.237 -0.148 0.409 1.024 -2.784 0.796 RESID 386 (T): -3.658 0.056 0.688 -0.349 0.492 -1.078 RESID 387 (Y): 1.555 -0.116 0.317 0.823 -1.550 0.631 RESID 388 (E): 1.626 -0.040 0.552 0.921 0.230 0.669 RESID 389 (K): 0.178 -0.042 0.782 0.977 1.185 0.175 RESID 390 (M): 1.595 0.081 0.637 0.448 0.970 0.479 RESID 391 (S): 0.161 0.073 0.329 0.303 -0.445 0.509 RESID 392 (R): 1.881 0.046 1.003 0.742 0.954 -0.160 RESID 393 (A): 0.311 0.307 1.176 0.555 0.729 0.111 RESID 394 (L): -0.892 0.407 -0.611 0.604 0.265 0.029 RESID 395 (R): -0.133 0.098 0.301 0.409 0.426 -0.658 RESID 396 (H): -1.991 -0.008 -0.204 -0.190 0.366 0.244 RESID 397 (Y): -3.304 0.238 0.701 0.839 0.652 -0.525 RESID 398 (Y): 4.253 0.577 2.253 -1.365 -0.137 0.611 RESID 399 (K): 1.382 -0.007 0.194 -0.053 0.044 0.036 RESID 400 (L): -0.849 -0.055 -0.475 0.418 2.430 -0.321 RESID 401 (N): 1.234 -0.022 -0.991 0.032 0.233 0.369 RESID 402 (I): -2.190 0.034 0.897 1.195 0.296 -0.313 RESID 403 (I): 1.378 0.396 -0.511 -0.044 1.469 -0.062 RESID 404 (R): 2.820 0.239 1.067 -0.366 0.924 -0.286 RESID 405 (K): 4.144 -0.346 0.429 2.493 -0.849 0.161 RESID 406 (E): 2.244 -0.069 -0.609 0.445 1.790 -0.106 RESID 407 (P): ----- -0.067 0.722 0.441 1.134 ----- RESID 408 (G): -3.999 ----- -0.416 0.688 ----- 0.086 RESID 409 (Q): -2.526 -0.162 -0.005 0.357 0.975 -1.212 RESID 410 (R): 1.307 -0.019 -0.862 -0.794 1.595 -0.374 RESID 411 (L): -2.107 -0.520 -2.188 1.424 -0.982 0.464 RESID 412 (L): -2.633 0.369 0.712 -0.487 2.349 -0.389 RESID 413 (F): -1.315 -0.016 -0.718 -0.389 1.675 -0.391 RESID 414 (R): -2.408 0.369 2.309 -0.013 2.802 0.232 RESID 415 (F): -3.946 0.247 -0.180 -0.035 1.456 -0.640 RESID 416 (M): -2.922 0.406 0.281 -2.541 -0.862 -0.128 RESID 417 (K): 0.975 0.211 0.540 -0.510 1.675 -0.018 RESID 418 (T): -0.572 -0.743 -0.491 1.242 -1.187 -0.054 RESID 419 (P): ----- -0.102 -1.196 -0.808 0.147 ----- RESID 420 (D): -0.447 -0.044 -0.252 -1.030 0.018 -0.694 RESID 421 (E): 0.480 -0.092 -0.556 -0.382 0.936 -0.010 RESID 422 (I): 0.184 -0.005 -0.170 -1.918 0.253 -0.203 RESID 423 (M): 2.244 0.088 -0.862 -2.076 -0.034 -0.316 RESID 424 (S): 2.482 -0.014 0.557 0.928 1.973 -0.084 RESID 425 (G): -0.673 ----- -1.719 -0.168 ----- -0.145 RESID 426 (R): -2.234 0.322 0.023 -2.264 0.087 0.063 RESID 427 (T): 3.354 -0.342 0.595 1.581 -0.003 0.702 RESID 428 (D): -1.061 -0.268 -0.476 -1.642 -0.532 0.846 RESID 429 (R): 2.826 -0.079 -1.576 -1.380 -0.164 0.439 RESID 430 (L): -1.060 -0.148 -0.179 -0.919 0.326 -0.061 RESID 431 (E): 3.126 0.086 0.035 -0.904 0.873 0.239 RESID 432 (H): 3.198 0.050 -2.486 -1.733 -1.403 0.438 RESID 433 (L): 2.836 -0.205 -0.589 -1.414 0.594 0.450 RESID 434 (E): 1.330 0.170 -0.826 -0.631 1.117 0.187 RESID 435 (S): 0.843 0.293 -1.237 -2.311 0.831 0.491 DATA CS_STAT_INFO N RMS: 1.970 ppm Count: 96 Average Difference: 0.051 +/- 1.980 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 105 Average Difference: -0.031 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 101 Average Difference: 0.047 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 101 Average Difference: -0.028 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 97 Average Difference: -0.337 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 96 Average Difference: -0.011 +/- 0.450 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 122.094 1.437 RESID 335 (R): HA 4.411 4.411 4.403 0.008 RESID 335 (R): C 176.473 176.473 175.277 1.196 RESID 335 (R): CA 56.571 56.571 55.004 1.567 RESID 335 (R): CB 31.352 31.352 29.713 1.639 RESID 335 (R): H 9.347 9.347 8.304 1.043 RESID 336 (L): N 121.545 121.545 122.228 -0.683 RESID 336 (L): HA 4.293 4.293 4.708 -0.415 RESID 336 (L): C 178.837 178.837 177.098 1.739 RESID 336 (L): CA 54.652 54.652 54.559 0.093 RESID 336 (L): CB 43.365 43.365 42.573 0.792 RESID 336 (L): H 8.556 8.556 7.865 0.691 RESID 337 (L): HA 3.441 3.441 2.934 0.507 RESID 337 (L): C 177.908 177.908 178.503 -0.595 RESID 337 (L): CA 58.771 58.771 58.408 0.363 RESID 337 (L): CB 40.192 40.192 41.422 -1.230 RESID 338 (W): N 114.624 114.624 115.489 -0.865 RESID 338 (W): HA 3.785 3.785 4.370 -0.585 RESID 338 (W): C 175.318 175.318 177.914 -2.596 RESID 338 (W): CA 59.891 59.891 59.143 0.748 RESID 338 (W): CB 28.359 28.359 28.230 0.129 RESID 338 (W): H 7.515 7.515 7.428 0.087 RESID 339 (D): HA 3.813 3.813 4.420 -0.607 RESID 339 (D): C 177.355 177.355 178.131 -0.776 RESID 339 (D): CA 56.291 56.291 56.869 -0.578 RESID 339 (D): CB 41.591 41.591 40.436 1.155 RESID 340 (Y): N 120.906 120.906 120.485 0.421 RESID 340 (Y): HA 3.897 3.897 3.989 -0.092 RESID 340 (Y): C 177.011 177.011 177.352 -0.341 RESID 340 (Y): CA 61.913 61.913 61.059 0.854 RESID 340 (Y): CB 39.482 39.482 38.502 0.980 RESID 340 (Y): H 8.005 8.005 8.410 -0.405 RESID 341 (V): N 115.016 115.016 117.532 -2.516 RESID 341 (V): HA 2.992 2.992 3.132 -0.140 RESID 341 (V): C 176.751 176.751 177.010 -0.259 RESID 341 (V): CA 66.910 66.910 66.226 0.684 RESID 341 (V): CB 30.968 30.968 30.951 0.017 RESID 341 (V): H 8.287 8.287 7.779 0.508 RESID 342 (Y): N 119.030 119.030 119.375 -0.345 RESID 342 (Y): HA 3.641 3.641 3.851 -0.210 RESID 342 (Y): C 178.659 178.659 177.813 0.846 RESID 342 (Y): CA 63.010 63.010 62.261 0.749 RESID 342 (Y): CB 38.212 38.212 37.601 0.611 RESID 342 (Y): H 7.673 7.673 7.691 -0.018 RESID 343 (Q): N 119.113 119.113 118.737 0.376 RESID 343 (Q): HA 3.828 3.828 4.121 -0.293 RESID 343 (Q): C 179.955 179.955 178.390 1.565 RESID 343 (Q): CA 58.871 58.871 58.294 0.577 RESID 343 (Q): CB 27.514 27.514 27.842 -0.328 RESID 343 (Q): H 8.161 8.161 7.551 0.610 RESID 344 (L): N 121.401 121.401 120.843 0.558 RESID 344 (L): HA 3.611 3.611 4.014 -0.403 RESID 344 (L): C 179.789 179.789 179.452 0.337 RESID 344 (L): CA 58.043 58.043 57.011 1.032 RESID 344 (L): CB 41.598 41.598 41.325 0.273 RESID 344 (L): H 7.825 7.825 7.440 0.385 RESID 345 (L): N 116.853 116.853 118.059 -1.206 RESID 345 (L): HA 3.504 3.504 3.860 -0.356 RESID 345 (L): C 178.149 178.149 177.728 0.421 RESID 345 (L): CA 56.473 56.473 56.342 0.131 RESID 345 (L): CB 41.322 41.322 40.527 0.795 RESID 345 (L): H 7.503 7.503 8.221 -0.718 RESID 346 (S): N 112.491 112.491 110.830 1.661 RESID 346 (S): HA 4.522 4.522 4.709 -0.187 RESID 346 (S): C 172.441 172.441 173.474 -1.033 RESID 346 (S): CA 58.859 58.859 57.366 1.493 RESID 346 (S): CB 63.987 63.987 63.944 0.042 RESID 346 (S): H 7.277 7.277 7.381 -0.104 RESID 347 (D): N 122.161 122.161 120.726 1.435 RESID 347 (D): HA 4.966 4.966 4.879 0.087 RESID 347 (D): C 175.692 175.692 176.108 -0.416 RESID 347 (D): CA 52.805 52.805 53.149 -0.344 RESID 347 (D): CB 43.392 43.392 43.423 -0.031 RESID 347 (D): H 7.345 7.345 7.428 -0.083 RESID 348 (S): N 120.164 120.164 122.155 -1.991 RESID 348 (S): HA 4.356 4.356 4.212 0.144 RESID 348 (S): C 176.200 176.200 175.494 0.706 RESID 348 (S): CA 61.207 61.207 59.806 1.401 RESID 348 (S): CB 63.226 63.226 63.359 -0.133 RESID 348 (S): H 8.686 8.686 8.846 -0.160 RESID 349 (R): N 122.701 122.701 118.789 3.912 RESID 349 (R): HA 4.105 4.105 3.926 0.179 RESID 349 (R): C 178.120 178.120 177.134 0.986 RESID 349 (R): CA 58.604 58.604 57.807 0.797 RESID 349 (R): CB 29.854 29.854 29.636 0.218 RESID 349 (R): H 8.597 8.597 7.656 0.941 RESID 350 (Y): N 116.257 116.257 116.557 -0.300 RESID 350 (Y): HA 4.884 4.884 4.541 0.343 RESID 350 (Y): C 176.977 176.977 176.450 0.527 RESID 350 (Y): CA 58.758 58.758 57.112 1.646 RESID 350 (Y): CB 37.602 37.602 38.468 -0.865 RESID 350 (Y): H 8.285 8.285 7.637 0.648 RESID 351 (E): N 120.807 120.807 121.554 -0.747 RESID 351 (E): HA 4.454 4.454 4.382 0.072 RESID 351 (E): C 176.277 176.277 176.968 -0.691 RESID 351 (E): CA 59.135 59.135 58.513 0.622 RESID 351 (E): CB 29.674 29.674 28.883 0.791 RESID 351 (E): H 7.527 7.527 7.611 -0.084 RESID 352 (N): N 114.501 114.501 115.634 -1.133 RESID 352 (N): HA 4.471 4.471 4.636 -0.165 RESID 352 (N): C 174.426 174.426 175.623 -1.197 RESID 352 (N): CA 54.002 54.002 53.881 0.121 RESID 352 (N): CB 36.943 36.943 38.619 -1.676 RESID 352 (N): H 8.647 8.647 8.074 0.573 RESID 353 (F): N 115.528 115.528 116.023 -0.495 RESID 353 (F): HA 4.751 4.751 4.842 -0.091 RESID 353 (F): C 176.374 176.374 175.611 0.763 RESID 353 (F): CA 59.617 59.617 57.749 1.868 RESID 353 (F): CB 41.431 41.431 41.629 -0.198 RESID 353 (F): H 8.578 8.578 7.872 0.706 RESID 354 (I): N 120.520 120.520 119.105 1.415 RESID 354 (I): HA 5.063 5.063 5.033 0.030 RESID 354 (I): C 170.331 170.331 172.874 -2.543 RESID 354 (I): CA 59.835 59.835 60.759 -0.924 RESID 354 (I): CB 40.605 40.605 41.891 -1.286 RESID 354 (I): H 8.436 8.436 8.560 -0.124 RESID 355 (R): N 121.401 121.401 121.594 -0.193 RESID 355 (R): HA 4.916 4.916 4.803 0.113 RESID 355 (R): C 175.099 175.099 174.037 1.062 RESID 355 (R): CA 54.461 54.461 54.929 -0.468 RESID 355 (R): CB 33.662 33.662 33.692 -0.030 RESID 355 (R): H 8.668 8.668 9.026 -0.358 RESID 356 (W): N 122.022 122.022 123.779 -1.757 RESID 356 (W): HA 4.894 4.894 4.848 0.046 RESID 356 (W): C 176.606 176.606 176.969 -0.363 RESID 356 (W): CA 57.835 57.835 57.723 0.112 RESID 356 (W): CB 30.564 30.564 29.649 0.915 RESID 356 (W): H 9.149 9.149 8.937 0.212 RESID 357 (E): N 125.415 125.415 124.868 0.547 RESID 357 (E): HA 4.686 4.686 4.448 0.238 RESID 357 (E): C 176.709 176.709 176.215 0.494 RESID 357 (E): CA 56.939 56.939 58.098 -1.159 RESID 357 (E): CB 31.545 31.545 31.081 0.464 RESID 357 (E): H 9.524 9.524 8.953 0.571 RESID 358 (D): N 116.214 116.214 119.752 -3.538 RESID 358 (D): HA 4.759 4.759 4.989 -0.230 RESID 358 (D): C 176.124 176.124 175.709 0.415 RESID 358 (D): CA 53.481 53.481 53.369 0.112 RESID 358 (D): CB 41.921 41.921 42.299 -0.378 RESID 358 (D): H 7.828 7.828 8.457 -0.629 RESID 359 (K): N 127.750 127.750 125.088 2.662 RESID 359 (K): HA 3.162 3.162 2.959 0.203 RESID 359 (K): C 178.683 178.683 178.187 0.496 RESID 359 (K): CA 60.173 60.173 59.294 0.880 RESID 359 (K): CB 32.728 32.728 32.125 0.603 RESID 359 (K): H 9.221 9.221 8.492 0.729 RESID 360 (E): N 119.608 119.608 117.004 2.604 RESID 360 (E): HA 3.923 3.923 4.012 -0.089 RESID 360 (E): C 178.598 178.598 177.328 1.270 RESID 360 (E): CA 59.512 59.512 58.628 0.884 RESID 360 (E): CB 29.188 29.188 29.146 0.042 RESID 360 (E): H 8.343 8.343 8.625 -0.282 RESID 361 (S): N 113.313 113.313 112.912 0.401 RESID 361 (S): HA 4.485 4.485 4.564 -0.079 RESID 361 (S): C 172.284 172.284 173.189 -0.905 RESID 361 (S): CA 58.745 58.745 58.496 0.249 RESID 361 (S): CB 63.728 63.728 63.350 0.378 RESID 361 (S): H 7.466 7.466 7.829 -0.363 RESID 362 (K): N 115.197 115.197 117.504 -2.307 RESID 362 (K): HA 3.894 3.894 3.790 0.104 RESID 362 (K): C 175.489 175.489 175.073 0.416 RESID 362 (K): CA 57.641 57.641 57.526 0.115 RESID 362 (K): CB 29.811 29.811 30.062 -0.251 RESID 362 (K): H 7.741 7.741 7.489 0.252 RESID 363 (I): N 118.359 118.359 119.101 -0.742 RESID 363 (I): HA 5.356 5.356 5.027 0.329 RESID 363 (I): C 177.019 177.019 175.639 1.380 RESID 363 (I): CA 60.455 60.455 61.011 -0.556 RESID 363 (I): CB 40.081 40.081 39.801 0.280 RESID 363 (I): H 8.268 8.268 8.379 -0.111 RESID 364 (F): N 128.287 128.287 125.328 2.959 RESID 364 (F): HA 5.576 5.576 5.691 -0.115 RESID 364 (F): C 170.447 170.447 172.959 -2.512 RESID 364 (F): CA 55.128 55.128 55.552 -0.424 RESID 364 (F): CB 44.010 44.010 42.870 1.140 RESID 364 (F): H 9.962 9.962 9.423 0.539 RESID 365 (R): N 120.900 120.900 122.145 -1.245 RESID 365 (R): HA 5.486 5.486 5.201 0.285 RESID 365 (R): C 176.462 176.462 175.467 0.995 RESID 365 (R): CA 53.609 53.609 53.791 -0.182 RESID 365 (R): CB 36.518 36.518 32.933 3.585 RESID 365 (R): H 9.427 9.427 9.380 0.047 RESID 366 (I): N 125.534 125.534 127.781 -2.247 RESID 366 (I): HA 4.209 4.209 4.199 0.010 RESID 366 (I): C 173.899 173.899 175.648 -1.749 RESID 366 (I): CA 63.033 63.033 62.439 0.594 RESID 366 (I): CB 37.889 37.889 37.678 0.210 RESID 366 (I): H 8.643 8.643 9.030 -0.387 RESID 367 (V): N 129.194 129.194 128.226 0.968 RESID 367 (V): HA 3.679 3.679 3.897 -0.218 RESID 367 (V): C 175.919 175.919 176.327 -0.408 RESID 367 (V): CA 64.068 64.068 64.507 -0.439 RESID 367 (V): CB 32.884 32.884 32.405 0.479 RESID 367 (V): H 7.841 7.841 8.454 -0.613 RESID 368 (D): N 114.969 114.969 116.799 -1.830 RESID 368 (D): HA 5.222 5.222 5.072 0.150 RESID 368 (D): C 173.227 173.227 174.568 -1.341 RESID 368 (D): CA 50.238 50.238 51.208 -0.970 RESID 368 (D): CB 42.181 42.181 42.477 -0.297 RESID 368 (D): H 7.316 7.316 8.024 -0.708 RESID 369 (P): HA 3.809 3.809 4.150 -0.341 RESID 369 (P): C 177.958 177.958 178.242 -0.284 RESID 369 (P): CA 65.612 65.612 65.342 0.270 RESID 369 (P): CB 31.068 31.068 31.692 -0.624 RESID 370 (N): N 115.480 115.480 117.242 -1.762 RESID 370 (N): HA 4.604 4.604 4.467 0.137 RESID 370 (N): C 178.566 178.566 177.497 1.069 RESID 370 (N): CA 56.471 56.471 56.328 0.143 RESID 370 (N): CB 38.068 38.068 38.213 -0.145 RESID 370 (N): H 8.094 8.094 8.387 -0.293 RESID 371 (G): N 111.371 111.371 107.210 4.161 RESID 371 (G): C 176.018 176.018 175.669 0.349 RESID 371 (G): CA 47.862 47.862 45.848 2.014 RESID 371 (G): H 8.632 8.632 8.510 0.122 RESID 372 (L): N 122.901 122.901 122.865 0.036 RESID 372 (L): HA 4.035 4.035 4.265 -0.230 RESID 372 (L): C 177.704 177.704 178.452 -0.748 RESID 372 (L): CA 57.913 57.913 57.185 0.728 RESID 372 (L): CB 42.136 42.136 41.301 0.835 RESID 372 (L): H 8.876 8.876 7.896 0.980 RESID 373 (A): N 120.103 120.103 121.723 -1.620 RESID 373 (A): HA 4.462 4.462 4.250 0.212 RESID 373 (A): C 179.091 179.091 179.067 0.024 RESID 373 (A): CA 55.441 55.441 55.200 0.241 RESID 373 (A): CB 18.098 18.098 18.523 -0.425 RESID 373 (A): H 8.062 8.062 8.581 -0.519 RESID 374 (R): N 118.071 118.071 119.436 -1.365 RESID 374 (R): HA 4.117 4.117 4.041 0.076 RESID 374 (R): C 179.414 179.414 178.386 1.028 RESID 374 (R): CA 59.297 59.297 59.230 0.067 RESID 374 (R): CB 30.069 30.069 29.784 0.285 RESID 374 (R): H 7.725 7.725 7.641 0.084 RESID 375 (L): N 121.601 121.601 120.941 0.660 RESID 375 (L): HA 4.015 4.015 4.243 -0.228 RESID 375 (L): C 180.087 180.087 178.883 1.204 RESID 375 (L): CA 58.553 58.553 58.020 0.534 RESID 375 (L): CB 41.495 41.495 41.337 0.158 RESID 375 (L): H 7.877 7.877 7.836 0.041 RESID 376 (W): N 121.543 121.543 121.659 -0.116 RESID 376 (W): HA 4.333 4.333 3.937 0.397 RESID 376 (W): C 177.572 177.572 178.718 -1.146 RESID 376 (W): CA 59.091 59.091 59.297 -0.206 RESID 376 (W): CB 30.305 30.305 29.599 0.706 RESID 376 (W): H 8.615 8.615 8.660 -0.045 RESID 377 (G): N 105.532 105.532 105.174 0.358 RESID 377 (G): C 176.057 176.057 175.897 0.160 RESID 377 (G): CA 48.035 48.035 46.818 1.217 RESID 377 (G): H 8.877 8.877 8.745 0.132 RESID 378 (N): N 119.996 119.996 121.546 -1.550 RESID 378 (N): HA 4.403 4.403 4.379 0.024 RESID 378 (N): C 178.112 178.112 177.885 0.227 RESID 378 (N): CA 56.229 56.229 56.795 -0.566 RESID 378 (N): CB 38.272 38.272 38.493 -0.221 RESID 378 (N): H 8.176 8.176 7.924 0.252 RESID 379 (H): N 121.459 121.459 119.046 2.413 RESID 379 (H): HA 4.129 4.129 4.224 -0.095 RESID 379 (H): C 175.858 175.858 175.612 0.246 RESID 379 (H): CA 59.234 59.234 58.378 0.856 RESID 379 (H): CB 29.473 29.473 29.478 -0.005 RESID 379 (H): H 8.138 8.138 8.232 -0.094 RESID 380 (K): N 115.130 115.130 115.690 -0.560 RESID 380 (K): HA 3.797 3.797 4.079 -0.282 RESID 380 (K): C 175.468 175.468 175.015 0.453 RESID 380 (K): CA 54.085 54.085 55.516 -1.431 RESID 380 (K): CB 30.887 30.887 32.561 -1.674 RESID 380 (K): H 7.552 7.552 7.283 0.269 RESID 381 (N): N 116.632 116.632 114.407 2.225 RESID 381 (N): HA 4.264 4.264 4.255 0.009 RESID 381 (N): C 174.332 174.332 174.203 0.129 RESID 381 (N): CA 54.189 54.189 54.529 -0.340 RESID 381 (N): CB 37.343 37.343 37.026 0.317 RESID 381 (N): H 7.715 7.715 7.672 0.043 RESID 382 (R): N 117.701 117.701 119.202 -1.501 RESID 382 (R): HA 4.583 4.583 4.626 -0.043 RESID 382 (R): C 176.172 176.172 175.556 0.616 RESID 382 (R): CA 54.167 54.167 54.363 -0.196 RESID 382 (R): CB 31.882 31.882 32.022 -0.140 RESID 382 (R): H 8.465 8.465 8.191 0.274 RESID 383 (T): N 114.338 114.338 114.986 -0.648 RESID 383 (T): HA 4.208 4.208 4.312 -0.104 RESID 383 (T): C 174.496 174.496 174.916 -0.420 RESID 383 (T): CA 62.345 62.345 63.926 -1.581 RESID 383 (T): CB 69.699 69.699 69.305 0.394 RESID 383 (T): H 8.274 8.274 8.495 -0.221 RESID 384 (N): N 119.031 119.031 119.848 -0.817 RESID 384 (N): HA 4.607 4.607 4.837 -0.230 RESID 384 (N): C 174.829 174.829 173.849 0.980 RESID 384 (N): CA 53.155 53.155 52.824 0.331 RESID 384 (N): CB 37.871 37.871 38.090 -0.219 RESID 384 (N): H 8.457 8.457 8.337 0.120 RESID 385 (M): N 119.922 119.922 120.468 -0.546 RESID 385 (M): HA 4.558 4.558 4.610 -0.052 RESID 385 (M): C 174.921 174.921 174.517 0.404 RESID 385 (M): CA 55.271 55.271 54.660 0.611 RESID 385 (M): CB 30.991 30.991 34.495 -3.503 RESID 385 (M): H 8.073 8.073 7.323 0.750 RESID 386 (T): N 113.771 113.771 115.302 -1.531 RESID 386 (T): HA 4.693 4.693 4.704 -0.011 RESID 386 (T): C 175.459 175.459 174.629 0.830 RESID 386 (T): CA 59.043 59.043 59.069 -0.026 RESID 386 (T): CB 72.393 72.393 71.943 0.450 RESID 386 (T): H 7.076 7.076 8.142 -1.066 RESID 387 (Y): N 123.521 123.521 121.991 1.530 RESID 387 (Y): HA 4.127 4.127 4.195 -0.068 RESID 387 (Y): C 177.432 177.432 177.050 0.382 RESID 387 (Y): CA 62.527 62.527 61.683 0.844 RESID 387 (Y): CB 37.289 37.289 38.658 -1.369 RESID 387 (Y): H 9.726 9.726 8.979 0.747 RESID 388 (E): N 121.083 121.083 119.382 1.701 RESID 388 (E): HA 3.825 3.825 3.800 0.025 RESID 388 (E): C 179.225 179.225 178.814 0.411 RESID 388 (E): CA 60.476 60.476 59.925 0.551 RESID 388 (E): CB 29.087 29.087 29.061 0.026 RESID 388 (E): H 8.843 8.843 8.436 0.407 RESID 389 (K): N 119.209 119.209 118.591 0.618 RESID 389 (K): HA 3.971 3.971 4.029 -0.058 RESID 389 (K): C 179.944 179.944 178.990 0.954 RESID 389 (K): CA 59.897 59.897 58.781 1.116 RESID 389 (K): CB 33.359 33.359 32.119 1.240 RESID 389 (K): H 7.605 7.605 7.399 0.206 RESID 390 (M): N 122.401 122.401 120.959 1.442 RESID 390 (M): HA 3.944 3.944 3.902 0.042 RESID 390 (M): C 177.716 177.716 177.286 0.430 RESID 390 (M): CA 59.547 59.547 59.078 0.469 RESID 390 (M): CB 33.315 33.315 32.360 0.955 RESID 390 (M): H 8.229 8.229 7.676 0.553 RESID 391 (S): N 114.652 114.652 114.823 -0.171 RESID 391 (S): HA 3.771 3.771 3.667 0.104 RESID 391 (S): C 176.449 176.449 176.250 0.199 RESID 391 (S): CA 61.554 61.554 61.279 0.275 RESID 391 (S): CB 62.278 62.278 62.737 -0.459 RESID 391 (S): H 8.829 8.829 8.322 0.507 RESID 392 (R): N 122.213 122.213 120.313 1.900 RESID 392 (R): HA 3.945 3.945 3.845 0.100 RESID 392 (R): C 178.600 178.600 178.345 0.255 RESID 392 (R): CA 59.571 59.571 58.549 1.022 RESID 392 (R): CB 29.914 29.914 29.292 0.622 RESID 392 (R): H 7.413 7.413 7.619 -0.206 RESID 393 (A): N 122.327 122.327 121.639 0.688 RESID 393 (A): HA 4.157 4.157 3.770 0.387 RESID 393 (A): C 180.147 180.147 179.196 0.951 RESID 393 (A): CA 54.749 54.749 54.576 0.173 RESID 393 (A): CB 18.529 18.529 17.863 0.666 RESID 393 (A): H 7.256 7.256 7.286 -0.030 RESID 394 (L): N 117.582 117.582 117.953 -0.371 RESID 394 (L): HA 3.769 3.769 3.442 0.327 RESID 394 (L): C 178.139 178.139 178.622 -0.483 RESID 394 (L): CA 58.012 58.012 57.230 0.782 RESID 394 (L): CB 41.396 41.396 41.167 0.229 RESID 394 (L): H 7.768 7.768 7.425 0.343 RESID 395 (R): N 116.204 116.204 116.999 -0.795 RESID 395 (R): HA 3.445 3.445 3.380 0.065 RESID 395 (R): C 179.423 179.423 179.473 -0.050 RESID 395 (R): CA 58.829 58.829 58.390 0.439 RESID 395 (R): CB 29.776 29.776 29.230 0.546 RESID 395 (R): H 7.595 7.595 8.210 -0.615 RESID 396 (H): N 118.573 118.573 120.905 -2.332 RESID 396 (H): HA 4.401 4.401 4.393 0.008 RESID 396 (H): C 177.218 177.218 177.336 -0.118 RESID 396 (H): CA 58.821 58.821 59.023 -0.202 RESID 396 (H): CB 29.753 29.753 29.730 0.023 RESID 396 (H): H 7.362 7.362 7.688 -0.326 RESID 397 (Y): N 115.773 115.773 119.307 -3.534 RESID 397 (Y): HA 4.259 4.259 4.073 0.186 RESID 397 (Y): C 178.802 178.802 178.332 0.470 RESID 397 (Y): CA 60.329 60.329 59.708 0.621 RESID 397 (Y): CB 37.379 37.379 36.738 0.641 RESID 397 (Y): H 7.568 7.568 7.817 -0.249 RESID 398 (Y): N 121.825 121.825 117.929 3.896 RESID 398 (Y): HA 5.413 5.413 4.682 0.731 RESID 398 (Y): C 181.169 181.169 178.858 2.311 RESID 398 (Y): CA 57.775 57.775 59.561 -1.786 RESID 398 (Y): CB 36.972 36.972 37.185 -0.213 RESID 398 (Y): H 8.116 8.116 7.660 0.456 RESID 399 (K): N 120.934 120.934 118.120 2.814 RESID 399 (K): HA 4.127 4.127 4.128 -0.001 RESID 399 (K): C 177.928 177.928 177.904 0.024 RESID 399 (K): CA 58.912 58.912 59.118 -0.206 RESID 399 (K): CB 32.188 32.188 32.105 0.083 RESID 399 (K): H 7.771 7.771 8.253 -0.482 RESID 400 (L): N 116.022 116.022 116.752 -0.730 RESID 400 (L): HA 4.291 4.291 4.293 -0.002 RESID 400 (L): C 175.827 175.827 176.405 -0.578 RESID 400 (L): CA 54.675 54.675 54.501 0.174 RESID 400 (L): CB 43.081 43.081 40.963 2.118 RESID 400 (L): H 7.144 7.144 7.614 -0.470 RESID 401 (N): N 115.201 115.201 114.725 0.476 RESID 401 (N): HA 4.352 4.352 4.386 -0.034 RESID 401 (N): C 173.517 173.517 174.652 -1.135 RESID 401 (N): CA 54.602 54.602 54.813 -0.211 RESID 401 (N): CB 37.381 37.381 36.494 0.887 RESID 401 (N): H 8.047 8.047 7.715 0.332 RESID 402 (I): N 113.907 113.907 115.464 -1.557 RESID 402 (I): HA 4.059 4.059 4.037 0.022 RESID 402 (I): C 176.279 176.279 175.513 0.766 RESID 402 (I): CA 63.797 63.797 62.423 1.374 RESID 402 (I): CB 40.395 40.395 39.940 0.455 RESID 402 (I): H 7.986 7.986 8.470 -0.484 RESID 403 (I): N 116.766 116.766 116.095 0.671 RESID 403 (I): HA 5.042 5.042 4.694 0.348 RESID 403 (I): C 173.945 173.945 174.299 -0.354 RESID 403 (I): CA 59.247 59.247 59.404 -0.157 RESID 403 (I): CB 43.414 43.414 41.956 1.458 RESID 403 (I): H 7.042 7.042 7.131 -0.089 RESID 404 (R): N 123.256 123.256 121.830 1.426 RESID 404 (R): HA 4.751 4.751 4.626 0.125 RESID 404 (R): C 174.757 174.757 174.016 0.741 RESID 404 (R): CA 54.274 54.274 54.187 0.087 RESID 404 (R): CB 34.492 34.492 34.219 0.273 RESID 404 (R): H 8.931 8.931 9.146 -0.215 RESID 405 (K): N 125.627 125.627 121.193 4.434 RESID 405 (K): HA 4.076 4.076 4.365 -0.289 RESID 405 (K): C 176.481 176.481 175.981 0.500 RESID 405 (K): CA 56.446 56.446 53.755 2.692 RESID 405 (K): CB 32.758 32.758 33.809 -1.051 RESID 405 (K): H 8.294 8.294 8.053 0.241 RESID 406 (E): N 128.187 128.187 125.394 2.793 RESID 406 (E): HA 4.447 4.447 4.562 -0.115 RESID 406 (E): C 174.401 174.401 174.910 -0.509 RESID 406 (E): CA 53.751 53.751 53.145 0.606 RESID 406 (E): CB 29.951 29.951 28.297 1.654 RESID 406 (E): H 8.016 8.016 8.056 -0.040 RESID 407 (P): HA 4.288 4.288 4.343 -0.055 RESID 407 (P): C 177.654 177.654 176.844 0.810 RESID 407 (P): CA 63.433 63.433 63.072 0.361 RESID 407 (P): CB 32.152 32.152 31.068 1.084 RESID 408 (G): N 109.679 109.679 113.151 -3.472 RESID 408 (G): C 173.976 173.976 173.943 0.033 RESID 408 (G): CA 45.539 45.539 44.826 0.713 RESID 408 (G): H 8.514 8.514 8.419 0.095 RESID 409 (Q): N 116.897 116.897 120.274 -3.377 RESID 409 (Q): HA 4.489 4.489 4.459 0.030 RESID 409 (Q): C 175.371 175.371 175.686 -0.315 RESID 409 (Q): CA 54.472 54.472 55.094 -0.622 RESID 409 (Q): CB 31.301 31.301 29.599 1.702 RESID 409 (Q): H 7.572 7.572 8.765 -1.193 RESID 410 (R): N 120.458 120.458 120.410 0.048 RESID 410 (R): HA 4.275 4.275 4.184 0.091 RESID 410 (R): C 176.227 176.227 176.644 -0.417 RESID 410 (R): CA 56.891 56.891 58.127 -1.236 RESID 410 (R): CB 31.475 31.475 30.202 1.273 RESID 410 (R): H 8.254 8.254 8.750 -0.496 RESID 411 (L): N 119.424 119.424 120.977 -1.553 RESID 411 (L): HA 4.048 4.048 4.567 -0.519 RESID 411 (L): C 173.277 173.277 174.912 -1.635 RESID 411 (L): CA 55.111 55.111 53.711 1.400 RESID 411 (L): CB 40.298 40.298 41.972 -1.674 RESID 411 (L): H 8.467 8.467 7.844 0.623 RESID 412 (L): N 119.126 119.126 121.881 -2.755 RESID 412 (L): HA 5.036 5.036 4.749 0.287 RESID 412 (L): C 175.323 175.323 174.482 0.841 RESID 412 (L): CA 53.175 53.175 53.476 -0.301 RESID 412 (L): CB 45.482 45.482 43.320 2.162 RESID 412 (L): H 6.769 6.769 7.172 -0.403 RESID 413 (F): N 122.107 122.107 123.800 -1.693 RESID 413 (F): HA 4.848 4.848 4.885 -0.037 RESID 413 (F): C 172.764 172.764 173.559 -0.795 RESID 413 (F): CA 55.848 55.848 56.213 -0.365 RESID 413 (F): CB 44.675 44.675 42.969 1.706 RESID 413 (F): H 8.648 8.648 9.116 -0.468 RESID 414 (R): N 119.466 119.466 121.933 -2.467 RESID 414 (R): HA 5.578 5.578 5.310 0.268 RESID 414 (R): C 177.476 177.476 175.144 2.332 RESID 414 (R): CA 54.198 54.198 54.212 -0.014 RESID 414 (R): CB 36.128 36.128 33.902 2.226 RESID 414 (R): H 9.117 9.117 8.629 0.488 RESID 415 (F): N 124.357 124.357 126.836 -2.479 RESID 415 (F): HA 5.037 5.037 4.744 0.293 RESID 415 (F): C 176.084 176.084 176.035 0.049 RESID 415 (F): CA 59.719 59.719 60.492 -0.773 RESID 415 (F): CB 40.812 40.812 39.073 1.739 RESID 415 (F): H 8.984 8.984 9.465 -0.481 RESID 416 (M): N 121.301 121.301 123.748 -2.447 RESID 416 (M): HA 4.670 4.670 4.158 0.512 RESID 416 (M): C 176.543 176.543 176.818 -0.275 RESID 416 (M): CA 54.863 54.863 58.467 -3.604 RESID 416 (M): CB 31.711 31.711 32.791 -1.080 RESID 416 (M): H 8.671 8.671 8.463 0.208 RESID 417 (K): N 117.759 117.759 114.460 3.299 RESID 417 (K): HA 4.856 4.856 4.822 0.034 RESID 417 (K): C 175.445 175.445 175.726 -0.281 RESID 417 (K): CA 54.550 54.550 54.685 -0.135 RESID 417 (K): CB 37.828 37.828 36.388 1.440 RESID 417 (K): H 7.656 7.656 7.662 -0.006 RESID 418 (T): N 112.506 112.506 111.688 0.818 RESID 418 (T): HA 4.372 4.372 5.097 -0.725 RESID 418 (T): C 173.594 173.594 173.531 0.063 RESID 418 (T): CA 59.640 59.640 58.404 1.236 RESID 418 (T): CB 68.065 68.065 69.116 -1.051 RESID 418 (T): H 8.685 8.685 8.883 -0.198 RESID 419 (P): HA 3.748 3.748 4.075 -0.327 RESID 419 (P): C 177.219 177.219 178.822 -1.603 RESID 419 (P): CA 65.592 65.592 66.355 -0.763 RESID 419 (P): CB 31.739 31.739 31.851 -0.112 RESID 420 (D): N 114.631 114.631 114.748 -0.117 RESID 420 (D): HA 4.265 4.265 4.388 -0.123 RESID 420 (D): C 177.962 177.962 177.036 0.926 RESID 420 (D): CA 56.371 56.371 56.660 -0.290 RESID 420 (D): CB 40.662 40.662 40.765 -0.103 RESID 420 (D): H 7.962 7.962 8.541 -0.579 RESID 421 (E): N 119.501 119.501 117.462 2.039 RESID 421 (E): HA 4.043 4.043 4.074 -0.031 RESID 421 (E): C 178.599 178.599 178.933 -0.334 RESID 421 (E): CA 58.113 58.113 58.521 -0.408 RESID 421 (E): CB 30.721 30.721 29.963 0.758 RESID 421 (E): H 7.661 7.661 7.685 -0.024 RESID 422 (I): N 120.594 120.594 120.299 0.295 RESID 422 (I): HA 3.641 3.641 3.726 -0.085 RESID 422 (I): C 177.752 177.752 177.985 -0.233 RESID 422 (I): CA 62.931 62.931 65.065 -2.134 RESID 422 (I): CB 38.185 38.185 37.942 0.243 RESID 422 (I): H 7.861 7.861 8.318 -0.457 RESID 423 (M): N 119.187 119.187 116.690 2.497 RESID 423 (M): HA 4.391 4.391 4.397 -0.006 RESID 423 (M): C 176.982 176.982 177.062 -0.080 RESID 423 (M): CA 56.491 56.491 56.994 -0.503 RESID 423 (M): CB 32.584 32.584 31.966 0.618 RESID 423 (M): H 8.158 8.158 8.328 -0.170 RESID 424 (S): N 114.933 114.933 114.392 0.541 RESID 424 (S): HA 4.394 4.394 4.388 0.006 RESID 424 (S): C 175.238 175.238 175.445 -0.207 RESID 424 (S): CA 59.423 59.423 59.823 -0.400 RESID 424 (S): CB 63.695 63.695 63.752 -0.057 RESID 424 (S): H 7.854 7.854 7.572 0.282 RESID 425 (G): N 110.045 110.045 109.617 0.428 RESID 425 (G): C 174.194 174.194 175.274 -1.080 RESID 425 (G): CA 45.432 45.432 45.280 0.152 RESID 425 (G): H 8.061 8.061 7.672 0.389 RESID 426 (R): N 119.987 119.987 121.045 -1.058 RESID 426 (R): HA 4.475 4.475 4.190 0.285 RESID 426 (R): C 177.308 177.308 177.291 0.017 RESID 426 (R): CA 56.195 56.195 58.175 -1.980 RESID 426 (R): CB 30.354 30.354 30.252 0.102 RESID 426 (R): H 8.092 8.092 7.931 0.161 RESID 427 (T): N 114.398 114.398 112.094 2.304 RESID 427 (T): HA 4.298 4.298 4.631 -0.333 RESID 427 (T): C 174.913 174.913 174.199 0.714 RESID 427 (T): CA 62.673 62.673 60.656 2.017 RESID 427 (T): CB 69.473 69.473 69.209 0.264 RESID 427 (T): H 8.319 8.319 7.624 0.695 RESID 428 (D): N 121.983 121.983 122.645 -0.662 RESID 428 (D): HA 4.508 4.508 4.646 -0.138 RESID 428 (D): C 176.956 176.956 177.623 -0.667 RESID 428 (D): CA 55.433 55.433 57.588 -2.155 RESID 428 (D): CB 40.746 40.746 41.284 -0.538 RESID 428 (D): H 8.488 8.488 7.537 0.951 RESID 429 (R): N 119.821 119.821 118.012 1.809 RESID 429 (R): HA 4.277 4.277 4.214 0.063 RESID 429 (R): C 177.078 177.078 178.919 -1.841 RESID 429 (R): CA 56.984 56.984 58.893 -1.909 RESID 429 (R): CB 30.224 30.224 30.188 0.036 RESID 429 (R): H 8.088 8.088 8.366 -0.278 RESID 430 (L): N 120.887 120.887 121.010 -0.123 RESID 430 (L): HA 4.176 4.176 4.252 -0.076 RESID 430 (L): C 177.732 177.732 178.482 -0.750 RESID 430 (L): CA 56.324 56.324 58.017 -1.693 RESID 430 (L): CB 42.262 42.262 41.814 0.448 RESID 430 (L): H 7.945 7.945 7.994 -0.049 RESID 431 (E): N 119.799 119.799 115.846 3.953 RESID 431 (E): HA 4.082 4.082 3.996 0.086 RESID 431 (E): C 177.281 177.281 177.580 -0.299 RESID 431 (E): CA 58.011 58.011 58.860 -0.849 RESID 431 (E): CB 30.191 30.191 29.314 0.877 RESID 431 (E): H 8.268 8.268 7.872 0.396 RESID 432 (H): N 118.048 118.048 115.369 2.679 RESID 432 (H): HA 4.584 4.584 4.589 -0.005 RESID 432 (H): C 175.678 175.678 177.602 -1.924 RESID 432 (H): CA 56.571 56.571 58.451 -1.880 RESID 432 (H): CB 29.352 29.352 30.836 -1.484 RESID 432 (H): H 8.166 8.166 7.981 0.185 RESID 433 (L): N 122.228 122.228 119.126 3.102 RESID 433 (L): HA 4.176 4.176 4.419 -0.243 RESID 433 (L): C 177.904 177.904 178.883 -0.979 RESID 433 (L): CA 56.237 56.237 57.645 -1.408 RESID 433 (L): CB 42.305 42.305 41.771 0.534 RESID 433 (L): H 8.072 8.072 7.593 0.479 RESID 434 (E): N 119.413 119.413 117.654 1.759 RESID 434 (E): HA 4.309 4.309 4.308 0.002 RESID 434 (E): C 176.560 176.560 177.201 -0.641 RESID 434 (E): CA 57.098 57.098 57.984 -0.886 RESID 434 (E): CB 30.301 30.301 29.130 1.171 RESID 434 (E): H 8.331 8.331 8.446 -0.115 RESID 435 (S): N 115.859 115.859 111.266 4.593 RESID 435 (S): HA 4.443 4.443 4.382 0.061 RESID 435 (S): C 173.630 173.630 175.040 -1.410 RESID 435 (S): CA 58.591 58.591 58.681 -0.090 RESID 435 (S): CB 64.066 64.066 63.262 0.804 RESID 435 (S): H 7.976 7.976 7.389 0.587 N HA C CA CB H RESID 336 (L): -0.683 -0.415 1.739 0.093 0.792 0.691 RESID 337 (L): ----- 0.507 -0.595 0.363 -1.230 ----- RESID 338 (W): -0.865 -0.585 -2.596 0.748 0.129 0.087 RESID 339 (D): ----- -0.607 -0.776 -0.578 1.155 ----- RESID 340 (Y): 0.421 -0.092 -0.341 0.854 0.980 -0.405 RESID 341 (V): -2.516 -0.140 -0.259 0.684 0.017 0.508 RESID 342 (Y): -0.345 -0.210 0.846 0.749 0.611 -0.018 RESID 343 (Q): 0.376 -0.293 1.565 0.577 -0.328 0.610 RESID 344 (L): 0.558 -0.403 0.337 1.032 0.273 0.385 RESID 345 (L): -1.206 -0.356 0.421 0.131 0.795 -0.718 RESID 346 (S): 1.661 -0.187 -1.033 1.493 0.042 -0.104 RESID 347 (D): 1.435 0.087 -0.416 -0.344 -0.031 -0.083 RESID 348 (S): -1.991 0.144 0.706 1.401 -0.133 -0.160 RESID 349 (R): 3.912 0.179 0.986 0.797 0.218 0.941 RESID 350 (Y): -0.300 0.343 0.527 1.646 -0.865 0.648 RESID 351 (E): -0.747 0.072 -0.691 0.622 0.791 -0.084 RESID 352 (N): -1.133 -0.165 -1.197 0.121 -1.676 0.573 RESID 353 (F): -0.495 -0.091 0.763 1.868 -0.198 0.706 RESID 354 (I): 1.415 0.030 -2.543 -0.924 -1.286 -0.124 RESID 355 (R): -0.193 0.113 1.062 -0.468 -0.030 -0.358 RESID 356 (W): -1.757 0.046 -0.363 0.112 0.915 0.212 RESID 357 (E): 0.547 0.238 0.494 -1.159 0.464 0.571 RESID 358 (D): -3.538 -0.230 0.415 0.112 -0.378 -0.629 RESID 359 (K): 2.662 0.203 0.496 0.880 0.603 0.729 RESID 360 (E): 2.604 -0.089 1.270 0.884 0.042 -0.282 RESID 361 (S): 0.401 -0.079 -0.905 0.249 0.378 -0.363 RESID 362 (K): -2.307 0.104 0.416 0.115 -0.251 0.252 RESID 363 (I): -0.742 0.329 1.380 -0.556 0.280 -0.111 RESID 364 (F): 2.959 -0.115 -2.512 -0.424 1.140 0.539 RESID 365 (R): -1.245 0.285 0.995 -0.182 3.585 0.047 RESID 366 (I): -2.247 0.010 -1.749 0.594 0.210 -0.387 RESID 367 (V): 0.968 -0.218 -0.408 -0.439 0.479 -0.613 RESID 368 (D): -1.830 0.150 -1.341 -0.970 -0.297 -0.708 RESID 369 (P): ----- -0.341 -0.284 0.270 -0.624 ----- RESID 370 (N): -1.762 0.137 1.069 0.143 -0.145 -0.293 RESID 371 (G): 4.161 ----- 0.349 2.014 ----- 0.122 RESID 372 (L): 0.036 -0.230 -0.748 0.728 0.835 0.980 RESID 373 (A): -1.620 0.212 0.024 0.241 -0.425 -0.519 RESID 374 (R): -1.365 0.076 1.028 0.067 0.285 0.084 RESID 375 (L): 0.660 -0.228 1.204 0.534 0.158 0.041 RESID 376 (W): -0.116 0.397 -1.146 -0.206 0.706 -0.045 RESID 377 (G): 0.358 ----- 0.160 1.217 ----- 0.132 RESID 378 (N): -1.550 0.024 0.227 -0.566 -0.221 0.252 RESID 379 (H): 2.413 -0.095 0.246 0.856 -0.005 -0.094 RESID 380 (K): -0.560 -0.282 0.453 -1.431 -1.674 0.269 RESID 381 (N): 2.225 0.009 0.129 -0.340 0.317 0.043 RESID 382 (R): -1.501 -0.043 0.616 -0.196 -0.140 0.274 RESID 383 (T): -0.648 -0.104 -0.420 -1.581 0.394 -0.221 RESID 384 (N): -0.817 -0.230 0.980 0.331 -0.219 0.120 RESID 385 (M): -0.546 -0.052 0.404 0.611 -3.503 0.750 RESID 386 (T): -1.531 -0.011 0.830 -0.026 0.450 -1.066 RESID 387 (Y): 1.530 -0.068 0.382 0.844 -1.369 0.747 RESID 388 (E): 1.701 0.025 0.411 0.551 0.026 0.407 RESID 389 (K): 0.618 -0.058 0.954 1.116 1.240 0.206 RESID 390 (M): 1.442 0.042 0.430 0.469 0.955 0.553 RESID 391 (S): -0.171 0.104 0.199 0.275 -0.459 0.507 RESID 392 (R): 1.900 0.100 0.255 1.022 0.622 -0.206 RESID 393 (A): 0.688 0.387 0.951 0.173 0.666 -0.030 RESID 394 (L): -0.371 0.327 -0.483 0.782 0.229 0.343 RESID 395 (R): -0.795 0.065 -0.050 0.439 0.546 -0.615 RESID 396 (H): -2.332 0.008 -0.118 -0.202 0.023 -0.326 RESID 397 (Y): -3.534 0.186 0.470 0.621 0.641 -0.249 RESID 398 (Y): 3.896 0.731 2.311 -1.786 -0.213 0.456 RESID 399 (K): 2.814 -0.001 0.024 -0.206 0.083 -0.482 RESID 400 (L): -0.730 -0.002 -0.578 0.174 2.118 -0.470 RESID 401 (N): 0.476 -0.034 -1.135 -0.211 0.887 0.332 RESID 402 (I): -1.557 0.022 0.766 1.374 0.455 -0.484 RESID 403 (I): 0.671 0.348 -0.354 -0.157 1.458 -0.089 RESID 404 (R): 1.426 0.125 0.741 0.087 0.273 -0.215 RESID 405 (K): 4.434 -0.289 0.500 2.692 -1.051 0.241 RESID 406 (E): 2.793 -0.115 -0.509 0.606 1.654 -0.040 RESID 407 (P): ----- -0.055 0.810 0.361 1.084 ----- RESID 408 (G): -3.472 ----- 0.033 0.713 ----- 0.095 RESID 409 (Q): -3.377 0.030 -0.315 -0.622 1.702 -1.193 RESID 410 (R): 0.048 0.091 -0.417 -1.236 1.273 -0.496 RESID 411 (L): -1.553 -0.519 -1.635 1.400 -1.674 0.623 RESID 412 (L): -2.755 0.287 0.841 -0.301 2.162 -0.403 RESID 413 (F): -1.693 -0.037 -0.795 -0.365 1.706 -0.468 RESID 414 (R): -2.467 0.268 2.332 -0.014 2.226 0.488 RESID 415 (F): -2.479 0.293 0.049 -0.773 1.739 -0.481 RESID 416 (M): -2.447 0.512 -0.275 -3.604 -1.080 0.208 RESID 417 (K): 3.299 0.034 -0.281 -0.135 1.440 -0.006 RESID 418 (T): 0.818 -0.725 0.063 1.236 -1.051 -0.198 RESID 419 (P): ----- -0.327 -1.603 -0.763 -0.112 ----- RESID 420 (D): -0.117 -0.123 0.926 -0.290 -0.103 -0.579 RESID 421 (E): 2.039 -0.031 -0.334 -0.408 0.758 -0.024 RESID 422 (I): 0.295 -0.085 -0.233 -2.134 0.243 -0.457 RESID 423 (M): 2.497 -0.006 -0.080 -0.503 0.618 -0.170 RESID 424 (S): 0.541 0.006 -0.207 -0.400 -0.057 0.282 RESID 425 (G): 0.428 ----- -1.080 0.152 ----- 0.389 RESID 426 (R): -1.058 0.285 0.017 -1.980 0.102 0.161 RESID 427 (T): 2.304 -0.333 0.714 2.017 0.264 0.695 RESID 428 (D): -0.662 -0.138 -0.667 -2.155 -0.538 0.951 RESID 429 (R): 1.809 0.063 -1.841 -1.909 0.036 -0.278 RESID 430 (L): -0.123 -0.076 -0.750 -1.693 0.448 -0.049 RESID 431 (E): 3.953 0.086 -0.299 -0.849 0.877 0.396 RESID 432 (H): 2.679 -0.005 -1.924 -1.880 -1.484 0.185 RESID 433 (L): 3.102 -0.243 -0.979 -1.408 0.534 0.479 RESID 434 (E): 1.759 0.002 -0.641 -0.886 1.171 -0.115 RESID 435 (S): 4.593 0.061 -1.410 -0.090 0.804 0.587 DATA CS_STAT_INFO N RMS: 1.966 ppm Count: 96 Average Difference: -0.187 +/- 1.967 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 105 Average Difference: -0.018 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 101 Average Difference: 0.018 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 1.028 ppm Count: 101 Average Difference: -0.044 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 97 Average Difference: -0.277 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 96 Average Difference: -0.057 +/- 0.465 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 121.168 2.363 RESID 335 (R): HA 4.411 4.411 4.310 0.101 RESID 335 (R): C 176.473 176.473 176.983 -0.510 RESID 335 (R): CA 56.571 56.571 56.032 0.539 RESID 335 (R): CB 31.352 31.352 30.038 1.314 RESID 335 (R): H 9.347 9.347 8.758 0.589 RESID 336 (L): N 121.545 121.545 123.020 -1.475 RESID 336 (L): HA 4.293 4.293 4.263 0.030 RESID 336 (L): C 178.837 178.837 178.089 0.748 RESID 336 (L): CA 54.652 54.652 55.304 -0.652 RESID 336 (L): CB 43.365 43.365 41.845 1.520 RESID 336 (L): H 8.556 8.556 8.117 0.439 RESID 337 (L): HA 3.441 3.441 2.860 0.581 RESID 337 (L): C 177.908 177.908 178.244 -0.336 RESID 337 (L): CA 58.771 58.771 58.386 0.385 RESID 337 (L): CB 40.192 40.192 41.547 -1.355 RESID 338 (W): N 114.624 114.624 116.648 -2.024 RESID 338 (W): HA 3.785 3.785 4.269 -0.484 RESID 338 (W): C 175.318 175.318 177.701 -2.383 RESID 338 (W): CA 59.891 59.891 59.781 0.110 RESID 338 (W): CB 28.359 28.359 28.132 0.227 RESID 338 (W): H 7.515 7.515 7.226 0.289 RESID 339 (D): HA 3.813 3.813 4.257 -0.444 RESID 339 (D): C 177.355 177.355 177.748 -0.393 RESID 339 (D): CA 56.291 56.291 57.011 -0.720 RESID 339 (D): CB 41.591 41.591 40.282 1.310 RESID 340 (Y): N 120.906 120.906 120.147 0.759 RESID 340 (Y): HA 3.897 3.897 4.082 -0.185 RESID 340 (Y): C 177.011 177.011 177.268 -0.257 RESID 340 (Y): CA 61.913 61.913 60.836 1.077 RESID 340 (Y): CB 39.482 39.482 38.710 0.772 RESID 340 (Y): H 8.005 8.005 7.848 0.157 RESID 341 (V): N 115.016 115.016 118.075 -3.059 RESID 341 (V): HA 2.992 2.992 3.151 -0.159 RESID 341 (V): C 176.751 176.751 177.020 -0.269 RESID 341 (V): CA 66.910 66.910 66.322 0.588 RESID 341 (V): CB 30.968 30.968 30.914 0.054 RESID 341 (V): H 8.287 8.287 7.909 0.378 RESID 342 (Y): N 119.030 119.030 119.630 -0.600 RESID 342 (Y): HA 3.641 3.641 3.837 -0.196 RESID 342 (Y): C 178.659 178.659 177.820 0.839 RESID 342 (Y): CA 63.010 63.010 62.369 0.641 RESID 342 (Y): CB 38.212 38.212 37.571 0.641 RESID 342 (Y): H 7.673 7.673 7.738 -0.065 RESID 343 (Q): N 119.113 119.113 118.820 0.293 RESID 343 (Q): HA 3.828 3.828 4.108 -0.280 RESID 343 (Q): C 179.955 179.955 178.042 1.913 RESID 343 (Q): CA 58.871 58.871 58.404 0.467 RESID 343 (Q): CB 27.514 27.514 27.877 -0.363 RESID 343 (Q): H 8.161 8.161 7.607 0.554 RESID 344 (L): N 121.401 121.401 119.676 1.725 RESID 344 (L): HA 3.611 3.611 3.985 -0.374 RESID 344 (L): C 179.789 179.789 179.376 0.413 RESID 344 (L): CA 58.043 58.043 56.994 1.049 RESID 344 (L): CB 41.598 41.598 41.443 0.155 RESID 344 (L): H 7.825 7.825 7.512 0.313 RESID 345 (L): N 116.853 116.853 119.173 -2.320 RESID 345 (L): HA 3.504 3.504 3.830 -0.326 RESID 345 (L): C 178.149 178.149 178.750 -0.601 RESID 345 (L): CA 56.473 56.473 56.235 0.238 RESID 345 (L): CB 41.322 41.322 40.370 0.952 RESID 345 (L): H 7.503 7.503 8.216 -0.713 RESID 346 (S): N 112.491 112.491 111.598 0.893 RESID 346 (S): HA 4.522 4.522 4.584 -0.062 RESID 346 (S): C 172.441 172.441 173.985 -1.544 RESID 346 (S): CA 58.859 58.859 59.373 -0.514 RESID 346 (S): CB 63.987 63.987 63.820 0.167 RESID 346 (S): H 7.277 7.277 7.441 -0.164 RESID 347 (D): N 122.161 122.161 119.444 2.717 RESID 347 (D): HA 4.966 4.966 4.895 0.071 RESID 347 (D): C 175.692 175.692 176.860 -1.168 RESID 347 (D): CA 52.805 52.805 52.947 -0.142 RESID 347 (D): CB 43.392 43.392 43.196 0.196 RESID 347 (D): H 7.345 7.345 7.330 0.015 RESID 348 (S): N 120.164 120.164 122.675 -2.511 RESID 348 (S): HA 4.356 4.356 4.189 0.167 RESID 348 (S): C 176.200 176.200 176.289 -0.089 RESID 348 (S): CA 61.207 61.207 61.032 0.175 RESID 348 (S): CB 63.226 63.226 63.049 0.177 RESID 348 (S): H 8.686 8.686 8.898 -0.212 RESID 349 (R): N 122.701 122.701 120.037 2.664 RESID 349 (R): HA 4.105 4.105 3.905 0.200 RESID 349 (R): C 178.120 178.120 176.561 1.559 RESID 349 (R): CA 58.604 58.604 58.047 0.557 RESID 349 (R): CB 29.854 29.854 29.369 0.485 RESID 349 (R): H 8.597 8.597 8.299 0.298 RESID 350 (Y): N 116.257 116.257 116.111 0.146 RESID 350 (Y): HA 4.884 4.884 4.745 0.139 RESID 350 (Y): C 176.977 176.977 175.471 1.506 RESID 350 (Y): CA 58.758 58.758 56.565 2.193 RESID 350 (Y): CB 37.602 37.602 38.088 -0.486 RESID 350 (Y): H 8.285 8.285 7.520 0.765 RESID 351 (E): N 120.807 120.807 121.241 -0.434 RESID 351 (E): HA 4.454 4.454 4.338 0.116 RESID 351 (E): C 176.277 176.277 177.439 -1.162 RESID 351 (E): CA 59.135 59.135 58.683 0.452 RESID 351 (E): CB 29.674 29.674 28.882 0.792 RESID 351 (E): H 7.527 7.527 7.857 -0.330 RESID 352 (N): N 114.501 114.501 116.536 -2.035 RESID 352 (N): HA 4.471 4.471 4.531 -0.060 RESID 352 (N): C 174.426 174.426 175.799 -1.373 RESID 352 (N): CA 54.002 54.002 54.862 -0.860 RESID 352 (N): CB 36.943 36.943 38.687 -1.744 RESID 352 (N): H 8.647 8.647 8.102 0.545 RESID 353 (F): N 115.528 115.528 116.098 -0.570 RESID 353 (F): HA 4.751 4.751 4.776 -0.025 RESID 353 (F): C 176.374 176.374 175.828 0.546 RESID 353 (F): CA 59.617 59.617 57.755 1.862 RESID 353 (F): CB 41.431 41.431 41.000 0.431 RESID 353 (F): H 8.578 8.578 7.702 0.876 RESID 354 (I): N 120.520 120.520 118.549 1.971 RESID 354 (I): HA 5.063 5.063 4.997 0.066 RESID 354 (I): C 170.331 170.331 172.930 -2.599 RESID 354 (I): CA 59.835 59.835 60.737 -0.902 RESID 354 (I): CB 40.605 40.605 41.971 -1.366 RESID 354 (I): H 8.436 8.436 8.592 -0.156 RESID 355 (R): N 121.401 121.401 121.152 0.249 RESID 355 (R): HA 4.916 4.916 4.843 0.073 RESID 355 (R): C 175.099 175.099 174.081 1.018 RESID 355 (R): CA 54.461 54.461 54.936 -0.475 RESID 355 (R): CB 33.662 33.662 33.771 -0.109 RESID 355 (R): H 8.668 8.668 9.098 -0.430 RESID 356 (W): N 122.022 122.022 123.978 -1.956 RESID 356 (W): HA 4.894 4.894 4.845 0.049 RESID 356 (W): C 176.606 176.606 176.933 -0.327 RESID 356 (W): CA 57.835 57.835 57.737 0.098 RESID 356 (W): CB 30.564 30.564 29.741 0.824 RESID 356 (W): H 9.149 9.149 9.039 0.110 RESID 357 (E): N 125.415 125.415 123.158 2.257 RESID 357 (E): HA 4.686 4.686 4.468 0.218 RESID 357 (E): C 176.709 176.709 176.491 0.218 RESID 357 (E): CA 56.939 56.939 57.772 -0.833 RESID 357 (E): CB 31.545 31.545 30.921 0.624 RESID 357 (E): H 9.524 9.524 9.122 0.402 RESID 358 (D): N 116.214 116.214 121.018 -4.804 RESID 358 (D): HA 4.759 4.759 4.954 -0.195 RESID 358 (D): C 176.124 176.124 175.558 0.566 RESID 358 (D): CA 53.481 53.481 54.047 -0.566 RESID 358 (D): CB 41.921 41.921 41.918 0.003 RESID 358 (D): H 7.828 7.828 8.438 -0.610 RESID 359 (K): N 127.750 127.750 124.281 3.469 RESID 359 (K): HA 3.162 3.162 2.773 0.389 RESID 359 (K): C 178.683 178.683 177.046 1.637 RESID 359 (K): CA 60.173 60.173 59.594 0.579 RESID 359 (K): CB 32.728 32.728 31.984 0.744 RESID 359 (K): H 9.221 9.221 8.643 0.578 RESID 360 (E): N 119.608 119.608 115.306 4.302 RESID 360 (E): HA 3.923 3.923 4.110 -0.187 RESID 360 (E): C 178.598 178.598 178.216 0.382 RESID 360 (E): CA 59.512 59.512 58.340 1.172 RESID 360 (E): CB 29.188 29.188 29.047 0.141 RESID 360 (E): H 8.343 8.343 8.711 -0.368 RESID 361 (S): N 113.313 113.313 114.155 -0.842 RESID 361 (S): HA 4.485 4.485 4.549 -0.064 RESID 361 (S): C 172.284 172.284 173.573 -1.289 RESID 361 (S): CA 58.745 58.745 57.523 1.222 RESID 361 (S): CB 63.728 63.728 63.921 -0.193 RESID 361 (S): H 7.466 7.466 7.524 -0.058 RESID 362 (K): N 115.197 115.197 117.508 -2.311 RESID 362 (K): HA 3.894 3.894 3.897 -0.003 RESID 362 (K): C 175.489 175.489 174.708 0.781 RESID 362 (K): CA 57.641 57.641 57.126 0.515 RESID 362 (K): CB 29.811 29.811 29.545 0.266 RESID 362 (K): H 7.741 7.741 7.638 0.103 RESID 363 (I): N 118.359 118.359 119.514 -1.155 RESID 363 (I): HA 5.356 5.356 5.221 0.135 RESID 363 (I): C 177.019 177.019 175.736 1.283 RESID 363 (I): CA 60.455 60.455 60.855 -0.400 RESID 363 (I): CB 40.081 40.081 39.857 0.224 RESID 363 (I): H 8.268 8.268 8.362 -0.094 RESID 364 (F): N 128.287 128.287 125.071 3.216 RESID 364 (F): HA 5.576 5.576 5.694 -0.118 RESID 364 (F): C 170.447 170.447 172.955 -2.508 RESID 364 (F): CA 55.128 55.128 55.528 -0.400 RESID 364 (F): CB 44.010 44.010 42.922 1.088 RESID 364 (F): H 9.962 9.962 9.390 0.572 RESID 365 (R): N 120.900 120.900 121.410 -0.510 RESID 365 (R): HA 5.486 5.486 5.064 0.422 RESID 365 (R): C 176.462 176.462 175.214 1.248 RESID 365 (R): CA 53.609 53.609 53.846 -0.237 RESID 365 (R): CB 36.518 36.518 33.328 3.191 RESID 365 (R): H 9.427 9.427 9.336 0.091 RESID 366 (I): N 125.534 125.534 127.692 -2.158 RESID 366 (I): HA 4.209 4.209 4.212 -0.003 RESID 366 (I): C 173.899 173.899 175.419 -1.520 RESID 366 (I): CA 63.033 63.033 62.346 0.687 RESID 366 (I): CB 37.889 37.889 37.999 -0.110 RESID 366 (I): H 8.643 8.643 8.999 -0.356 RESID 367 (V): N 129.194 129.194 128.813 0.381 RESID 367 (V): HA 3.679 3.679 3.924 -0.245 RESID 367 (V): C 175.919 175.919 176.109 -0.190 RESID 367 (V): CA 64.068 64.068 64.460 -0.392 RESID 367 (V): CB 32.884 32.884 32.511 0.373 RESID 367 (V): H 7.841 7.841 8.539 -0.698 RESID 368 (D): N 114.969 114.969 116.658 -1.689 RESID 368 (D): HA 5.222 5.222 5.049 0.173 RESID 368 (D): C 173.227 173.227 174.522 -1.295 RESID 368 (D): CA 50.238 50.238 51.350 -1.112 RESID 368 (D): CB 42.181 42.181 42.223 -0.042 RESID 368 (D): H 7.316 7.316 7.981 -0.665 RESID 369 (P): HA 3.809 3.809 4.128 -0.319 RESID 369 (P): C 177.958 177.958 178.391 -0.433 RESID 369 (P): CA 65.612 65.612 65.274 0.338 RESID 369 (P): CB 31.068 31.068 31.716 -0.648 RESID 370 (N): N 115.480 115.480 117.314 -1.834 RESID 370 (N): HA 4.604 4.604 4.461 0.143 RESID 370 (N): C 178.566 178.566 177.438 1.128 RESID 370 (N): CA 56.471 56.471 55.783 0.688 RESID 370 (N): CB 38.068 38.068 38.220 -0.152 RESID 370 (N): H 8.094 8.094 8.444 -0.350 RESID 371 (G): N 111.371 111.371 107.911 3.460 RESID 371 (G): C 176.018 176.018 175.653 0.365 RESID 371 (G): CA 47.862 47.862 46.183 1.679 RESID 371 (G): H 8.632 8.632 8.348 0.284 RESID 372 (L): N 122.901 122.901 122.361 0.540 RESID 372 (L): HA 4.035 4.035 4.229 -0.194 RESID 372 (L): C 177.704 177.704 178.598 -0.894 RESID 372 (L): CA 57.913 57.913 57.058 0.855 RESID 372 (L): CB 42.136 42.136 41.320 0.816 RESID 372 (L): H 8.876 8.876 7.786 1.090 RESID 373 (A): N 120.103 120.103 121.912 -1.809 RESID 373 (A): HA 4.462 4.462 4.215 0.247 RESID 373 (A): C 179.091 179.091 179.174 -0.083 RESID 373 (A): CA 55.441 55.441 55.288 0.153 RESID 373 (A): CB 18.098 18.098 18.627 -0.529 RESID 373 (A): H 8.062 8.062 8.617 -0.555 RESID 374 (R): N 118.071 118.071 118.925 -0.854 RESID 374 (R): HA 4.117 4.117 4.105 0.012 RESID 374 (R): C 179.414 179.414 178.234 1.180 RESID 374 (R): CA 59.297 59.297 59.030 0.267 RESID 374 (R): CB 30.069 30.069 29.768 0.301 RESID 374 (R): H 7.725 7.725 7.732 -0.007 RESID 375 (L): N 121.601 121.601 121.672 -0.071 RESID 375 (L): HA 4.015 4.015 4.189 -0.174 RESID 375 (L): C 180.087 180.087 178.886 1.201 RESID 375 (L): CA 58.553 58.553 58.204 0.349 RESID 375 (L): CB 41.495 41.495 41.298 0.197 RESID 375 (L): H 7.877 7.877 7.549 0.328 RESID 376 (W): N 121.543 121.543 121.150 0.393 RESID 376 (W): HA 4.333 4.333 3.830 0.503 RESID 376 (W): C 177.572 177.572 178.380 -0.808 RESID 376 (W): CA 59.091 59.091 59.317 -0.226 RESID 376 (W): CB 30.305 30.305 29.586 0.719 RESID 376 (W): H 8.615 8.615 8.663 -0.048 RESID 377 (G): N 105.532 105.532 105.861 -0.329 RESID 377 (G): C 176.057 176.057 176.096 -0.039 RESID 377 (G): CA 48.035 48.035 46.905 1.130 RESID 377 (G): H 8.877 8.877 8.781 0.096 RESID 378 (N): N 119.996 119.996 120.655 -0.659 RESID 378 (N): HA 4.403 4.403 4.359 0.044 RESID 378 (N): C 178.112 178.112 177.331 0.781 RESID 378 (N): CA 56.229 56.229 56.498 -0.269 RESID 378 (N): CB 38.272 38.272 38.531 -0.259 RESID 378 (N): H 8.176 8.176 8.229 -0.053 RESID 379 (H): N 121.459 121.459 119.329 2.130 RESID 379 (H): HA 4.129 4.129 4.315 -0.186 RESID 379 (H): C 175.858 175.858 176.466 -0.608 RESID 379 (H): CA 59.234 59.234 58.679 0.555 RESID 379 (H): CB 29.473 29.473 29.596 -0.124 RESID 379 (H): H 8.138 8.138 8.396 -0.258 RESID 380 (K): N 115.130 115.130 115.325 -0.195 RESID 380 (K): HA 3.797 3.797 4.085 -0.288 RESID 380 (K): C 175.468 175.468 175.684 -0.216 RESID 380 (K): CA 54.085 54.085 55.972 -1.887 RESID 380 (K): CB 30.887 30.887 32.884 -1.997 RESID 380 (K): H 7.552 7.552 7.268 0.284 RESID 381 (N): N 116.632 116.632 115.810 0.822 RESID 381 (N): HA 4.264 4.264 4.276 -0.012 RESID 381 (N): C 174.332 174.332 173.871 0.461 RESID 381 (N): CA 54.189 54.189 54.062 0.127 RESID 381 (N): CB 37.343 37.343 37.363 -0.020 RESID 381 (N): H 7.715 7.715 7.748 -0.033 RESID 382 (R): N 117.701 117.701 117.752 -0.051 RESID 382 (R): HA 4.583 4.583 4.697 -0.114 RESID 382 (R): C 176.172 176.172 176.126 0.046 RESID 382 (R): CA 54.167 54.167 53.872 0.295 RESID 382 (R): CB 31.882 31.882 31.735 0.147 RESID 382 (R): H 8.465 8.465 8.299 0.166 RESID 383 (T): N 114.338 114.338 118.238 -3.900 RESID 383 (T): HA 4.208 4.208 4.137 0.071 RESID 383 (T): C 174.496 174.496 175.661 -1.165 RESID 383 (T): CA 62.345 62.345 65.034 -2.689 RESID 383 (T): CB 69.699 69.699 68.937 0.762 RESID 383 (T): H 8.274 8.274 8.612 -0.338 RESID 384 (N): N 119.031 119.031 121.717 -2.686 RESID 384 (N): HA 4.607 4.607 4.775 -0.168 RESID 384 (N): C 174.829 174.829 173.410 1.419 RESID 384 (N): CA 53.155 53.155 52.553 0.602 RESID 384 (N): CB 37.871 37.871 37.679 0.192 RESID 384 (N): H 8.457 8.457 8.385 0.072 RESID 385 (M): N 119.922 119.922 121.074 -1.152 RESID 385 (M): HA 4.558 4.558 4.703 -0.145 RESID 385 (M): C 174.921 174.921 173.985 0.936 RESID 385 (M): CA 55.271 55.271 53.498 1.773 RESID 385 (M): CB 30.991 30.991 33.519 -2.528 RESID 385 (M): H 8.073 8.073 7.546 0.527 RESID 386 (T): N 113.771 113.771 119.284 -5.513 RESID 386 (T): HA 4.693 4.693 4.583 0.110 RESID 386 (T): C 175.459 175.459 175.139 0.320 RESID 386 (T): CA 59.043 59.043 59.532 -0.489 RESID 386 (T): CB 72.393 72.393 71.125 1.268 RESID 386 (T): H 7.076 7.076 8.151 -1.075 RESID 387 (Y): N 123.521 123.521 122.473 1.048 RESID 387 (Y): HA 4.127 4.127 4.207 -0.080 RESID 387 (Y): C 177.432 177.432 177.466 -0.034 RESID 387 (Y): CA 62.527 62.527 61.358 1.169 RESID 387 (Y): CB 37.289 37.289 38.469 -1.180 RESID 387 (Y): H 9.726 9.726 8.869 0.857 RESID 388 (E): N 121.083 121.083 119.476 1.607 RESID 388 (E): HA 3.825 3.825 3.797 0.028 RESID 388 (E): C 179.225 179.225 178.879 0.346 RESID 388 (E): CA 60.476 60.476 60.469 0.007 RESID 388 (E): CB 29.087 29.087 29.115 -0.028 RESID 388 (E): H 8.843 8.843 8.835 0.008 RESID 389 (K): N 119.209 119.209 118.769 0.440 RESID 389 (K): HA 3.971 3.971 3.967 0.004 RESID 389 (K): C 179.944 179.944 178.957 0.987 RESID 389 (K): CA 59.897 59.897 58.943 0.954 RESID 389 (K): CB 33.359 33.359 32.099 1.260 RESID 389 (K): H 7.605 7.605 7.414 0.191 RESID 390 (M): N 122.401 122.401 120.699 1.702 RESID 390 (M): HA 3.944 3.944 3.837 0.107 RESID 390 (M): C 177.716 177.716 177.251 0.465 RESID 390 (M): CA 59.547 59.547 59.215 0.332 RESID 390 (M): CB 33.315 33.315 32.315 1.000 RESID 390 (M): H 8.229 8.229 7.867 0.362 RESID 391 (S): N 114.652 114.652 114.633 0.019 RESID 391 (S): HA 3.771 3.771 3.695 0.076 RESID 391 (S): C 176.449 176.449 176.303 0.146 RESID 391 (S): CA 61.554 61.554 61.138 0.416 RESID 391 (S): CB 62.278 62.278 62.668 -0.390 RESID 391 (S): H 8.829 8.829 8.296 0.533 RESID 392 (R): N 122.213 122.213 120.462 1.751 RESID 392 (R): HA 3.945 3.945 3.859 0.086 RESID 392 (R): C 178.600 178.600 178.339 0.261 RESID 392 (R): CA 59.571 59.571 58.360 1.211 RESID 392 (R): CB 29.914 29.914 29.203 0.711 RESID 392 (R): H 7.413 7.413 7.683 -0.270 RESID 393 (A): N 122.327 122.327 122.086 0.241 RESID 393 (A): HA 4.157 4.157 3.731 0.426 RESID 393 (A): C 180.147 180.147 179.307 0.840 RESID 393 (A): CA 54.749 54.749 54.587 0.162 RESID 393 (A): CB 18.529 18.529 17.704 0.825 RESID 393 (A): H 7.256 7.256 7.410 -0.154 RESID 394 (L): N 117.582 117.582 117.971 -0.389 RESID 394 (L): HA 3.769 3.769 3.422 0.347 RESID 394 (L): C 178.139 178.139 178.758 -0.619 RESID 394 (L): CA 58.012 58.012 57.310 0.702 RESID 394 (L): CB 41.396 41.396 41.076 0.320 RESID 394 (L): H 7.768 7.768 7.933 -0.165 RESID 395 (R): N 116.204 116.204 116.812 -0.608 RESID 395 (R): HA 3.445 3.445 3.376 0.069 RESID 395 (R): C 179.423 179.423 179.001 0.422 RESID 395 (R): CA 58.829 58.829 57.573 1.256 RESID 395 (R): CB 29.776 29.776 28.842 0.934 RESID 395 (R): H 7.595 7.595 8.065 -0.470 RESID 396 (H): N 118.573 118.573 119.606 -1.033 RESID 396 (H): HA 4.401 4.401 4.353 0.048 RESID 396 (H): C 177.218 177.218 177.794 -0.576 RESID 396 (H): CA 58.821 58.821 59.213 -0.392 RESID 396 (H): CB 29.753 29.753 29.951 -0.198 RESID 396 (H): H 7.362 7.362 7.657 -0.295 RESID 397 (Y): N 115.773 115.773 119.304 -3.531 RESID 397 (Y): HA 4.259 4.259 4.101 0.158 RESID 397 (Y): C 178.802 178.802 178.273 0.529 RESID 397 (Y): CA 60.329 60.329 59.779 0.550 RESID 397 (Y): CB 37.379 37.379 36.734 0.645 RESID 397 (Y): H 7.568 7.568 8.023 -0.455 RESID 398 (Y): N 121.825 121.825 117.901 3.924 RESID 398 (Y): HA 5.413 5.413 4.672 0.741 RESID 398 (Y): C 181.169 181.169 178.820 2.349 RESID 398 (Y): CA 57.775 57.775 59.558 -1.783 RESID 398 (Y): CB 36.972 36.972 37.222 -0.250 RESID 398 (Y): H 8.116 8.116 7.464 0.652 RESID 399 (K): N 120.934 120.934 118.689 2.245 RESID 399 (K): HA 4.127 4.127 4.149 -0.022 RESID 399 (K): C 177.928 177.928 177.901 0.027 RESID 399 (K): CA 58.912 58.912 59.023 -0.111 RESID 399 (K): CB 32.188 32.188 32.059 0.129 RESID 399 (K): H 7.771 7.771 8.189 -0.418 RESID 400 (L): N 116.022 116.022 116.510 -0.488 RESID 400 (L): HA 4.291 4.291 4.355 -0.064 RESID 400 (L): C 175.827 175.827 176.462 -0.635 RESID 400 (L): CA 54.675 54.675 54.329 0.346 RESID 400 (L): CB 43.081 43.081 40.957 2.124 RESID 400 (L): H 7.144 7.144 7.619 -0.475 RESID 401 (N): N 115.201 115.201 116.235 -1.034 RESID 401 (N): HA 4.352 4.352 4.382 -0.030 RESID 401 (N): C 173.517 173.517 174.308 -0.791 RESID 401 (N): CA 54.602 54.602 54.438 0.164 RESID 401 (N): CB 37.381 37.381 37.213 0.168 RESID 401 (N): H 8.047 8.047 7.686 0.361 RESID 402 (I): N 113.907 113.907 114.789 -0.882 RESID 402 (I): HA 4.059 4.059 4.108 -0.049 RESID 402 (I): C 176.279 176.279 175.370 0.909 RESID 402 (I): CA 63.797 63.797 62.297 1.500 RESID 402 (I): CB 40.395 40.395 40.217 0.178 RESID 402 (I): H 7.986 7.986 8.383 -0.397 RESID 403 (I): N 116.766 116.766 116.584 0.182 RESID 403 (I): HA 5.042 5.042 4.648 0.394 RESID 403 (I): C 173.945 173.945 174.425 -0.480 RESID 403 (I): CA 59.247 59.247 59.495 -0.248 RESID 403 (I): CB 43.414 43.414 41.678 1.736 RESID 403 (I): H 7.042 7.042 7.174 -0.132 RESID 404 (R): N 123.256 123.256 121.598 1.658 RESID 404 (R): HA 4.751 4.751 4.510 0.241 RESID 404 (R): C 174.757 174.757 173.751 1.006 RESID 404 (R): CA 54.274 54.274 54.500 -0.226 RESID 404 (R): CB 34.492 34.492 33.519 0.973 RESID 404 (R): H 8.931 8.931 9.324 -0.393 RESID 405 (K): N 125.627 125.627 121.453 4.174 RESID 405 (K): HA 4.076 4.076 4.380 -0.304 RESID 405 (K): C 176.481 176.481 176.112 0.369 RESID 405 (K): CA 56.446 56.446 54.165 2.281 RESID 405 (K): CB 32.758 32.758 33.763 -1.005 RESID 405 (K): H 8.294 8.294 8.163 0.131 RESID 406 (E): N 128.187 128.187 125.756 2.431 RESID 406 (E): HA 4.447 4.447 4.454 -0.007 RESID 406 (E): C 174.401 174.401 175.054 -0.653 RESID 406 (E): CA 53.751 53.751 53.470 0.281 RESID 406 (E): CB 29.951 29.951 28.093 1.858 RESID 406 (E): H 8.016 8.016 8.181 -0.165 RESID 407 (P): HA 4.288 4.288 4.348 -0.060 RESID 407 (P): C 177.654 177.654 176.986 0.668 RESID 407 (P): CA 63.433 63.433 62.977 0.456 RESID 407 (P): CB 32.152 32.152 30.941 1.211 RESID 408 (G): N 109.679 109.679 113.337 -3.658 RESID 408 (G): C 173.976 173.976 174.230 -0.254 RESID 408 (G): CA 45.539 45.539 44.862 0.677 RESID 408 (G): H 8.514 8.514 8.539 -0.025 RESID 409 (Q): N 116.897 116.897 118.868 -1.971 RESID 409 (Q): HA 4.489 4.489 4.555 -0.066 RESID 409 (Q): C 175.371 175.371 175.301 0.070 RESID 409 (Q): CA 54.472 54.472 54.739 -0.267 RESID 409 (Q): CB 31.301 31.301 29.961 1.340 RESID 409 (Q): H 7.572 7.572 8.810 -1.238 RESID 410 (R): N 120.458 120.458 118.665 1.793 RESID 410 (R): HA 4.275 4.275 4.362 -0.087 RESID 410 (R): C 176.227 176.227 177.144 -0.917 RESID 410 (R): CA 56.891 56.891 57.481 -0.590 RESID 410 (R): CB 31.475 31.475 29.930 1.546 RESID 410 (R): H 8.254 8.254 8.509 -0.255 RESID 411 (L): N 119.424 119.424 121.565 -2.141 RESID 411 (L): HA 4.048 4.048 4.617 -0.569 RESID 411 (L): C 173.277 173.277 175.369 -2.092 RESID 411 (L): CA 55.111 55.111 53.532 1.579 RESID 411 (L): CB 40.298 40.298 41.276 -0.978 RESID 411 (L): H 8.467 8.467 8.087 0.380 RESID 412 (L): N 119.126 119.126 121.692 -2.566 RESID 412 (L): HA 5.036 5.036 4.781 0.255 RESID 412 (L): C 175.323 175.323 174.824 0.499 RESID 412 (L): CA 53.175 53.175 53.554 -0.379 RESID 412 (L): CB 45.482 45.482 43.235 2.247 RESID 412 (L): H 6.769 6.769 7.213 -0.444 RESID 413 (F): N 122.107 122.107 123.214 -1.107 RESID 413 (F): HA 4.848 4.848 4.828 0.020 RESID 413 (F): C 172.764 172.764 173.524 -0.760 RESID 413 (F): CA 55.848 55.848 56.346 -0.498 RESID 413 (F): CB 44.675 44.675 43.117 1.558 RESID 413 (F): H 8.648 8.648 8.992 -0.344 RESID 414 (R): N 119.466 119.466 121.456 -1.990 RESID 414 (R): HA 5.578 5.578 5.215 0.363 RESID 414 (R): C 177.476 177.476 175.103 2.373 RESID 414 (R): CA 54.198 54.198 54.216 -0.018 RESID 414 (R): CB 36.128 36.128 33.261 2.867 RESID 414 (R): H 9.117 9.117 8.874 0.243 RESID 415 (F): N 124.357 124.357 126.485 -2.128 RESID 415 (F): HA 5.037 5.037 4.823 0.214 RESID 415 (F): C 176.084 176.084 175.711 0.373 RESID 415 (F): CA 59.719 59.719 59.914 -0.195 RESID 415 (F): CB 40.812 40.812 39.387 1.425 RESID 415 (F): H 8.984 8.984 9.441 -0.457 RESID 416 (M): N 121.301 121.301 123.197 -1.896 RESID 416 (M): HA 4.670 4.670 4.350 0.320 RESID 416 (M): C 176.543 176.543 176.757 -0.214 RESID 416 (M): CA 54.863 54.863 57.081 -2.218 RESID 416 (M): CB 31.711 31.711 32.538 -0.827 RESID 416 (M): H 8.671 8.671 8.375 0.296 RESID 417 (K): N 117.759 117.759 117.807 -0.048 RESID 417 (K): HA 4.856 4.856 4.682 0.174 RESID 417 (K): C 175.445 175.445 175.082 0.363 RESID 417 (K): CA 54.550 54.550 54.642 -0.092 RESID 417 (K): CB 37.828 37.828 36.272 1.556 RESID 417 (K): H 7.656 7.656 7.760 -0.104 RESID 418 (T): N 112.506 112.506 112.026 0.480 RESID 418 (T): HA 4.372 4.372 4.854 -0.482 RESID 418 (T): C 173.594 173.594 173.755 -0.161 RESID 418 (T): CA 59.640 59.640 59.262 0.378 RESID 418 (T): CB 68.065 68.065 68.746 -0.681 RESID 418 (T): H 8.685 8.685 8.148 0.537 RESID 419 (P): HA 3.748 3.748 3.996 -0.248 RESID 419 (P): C 177.219 177.219 178.683 -1.464 RESID 419 (P): CA 65.592 65.592 66.538 -0.946 RESID 419 (P): CB 31.739 31.739 31.892 -0.153 RESID 420 (D): N 114.631 114.631 114.791 -0.160 RESID 420 (D): HA 4.265 4.265 4.409 -0.144 RESID 420 (D): C 177.962 177.962 177.597 0.365 RESID 420 (D): CA 56.371 56.371 56.818 -0.447 RESID 420 (D): CB 40.662 40.662 40.601 0.061 RESID 420 (D): H 7.962 7.962 8.536 -0.574 RESID 421 (E): N 119.501 119.501 117.869 1.632 RESID 421 (E): HA 4.043 4.043 4.190 -0.147 RESID 421 (E): C 178.599 178.599 178.719 -0.120 RESID 421 (E): CA 58.113 58.113 58.318 -0.205 RESID 421 (E): CB 30.721 30.721 29.936 0.785 RESID 421 (E): H 7.661 7.661 7.855 -0.194 RESID 422 (I): N 120.594 120.594 120.861 -0.267 RESID 422 (I): HA 3.641 3.641 3.711 -0.070 RESID 422 (I): C 177.752 177.752 177.654 0.098 RESID 422 (I): CA 62.931 62.931 64.905 -1.974 RESID 422 (I): CB 38.185 38.185 37.717 0.469 RESID 422 (I): H 7.861 7.861 8.199 -0.338 RESID 423 (M): N 119.187 119.187 117.121 2.066 RESID 423 (M): HA 4.391 4.391 4.529 -0.138 RESID 423 (M): C 176.982 176.982 176.447 0.535 RESID 423 (M): CA 56.491 56.491 57.024 -0.533 RESID 423 (M): CB 32.584 32.584 32.312 0.272 RESID 423 (M): H 8.158 8.158 7.936 0.222 RESID 424 (S): N 114.933 114.933 113.717 1.216 RESID 424 (S): HA 4.394 4.394 4.616 -0.222 RESID 424 (S): C 175.238 175.238 175.219 0.019 RESID 424 (S): CA 59.423 59.423 58.176 1.246 RESID 424 (S): CB 63.695 63.695 63.050 0.645 RESID 424 (S): H 7.854 7.854 7.608 0.246 RESID 425 (G): N 110.045 110.045 110.559 -0.514 RESID 425 (G): C 174.194 174.194 174.634 -0.440 RESID 425 (G): CA 45.432 45.432 45.428 0.004 RESID 425 (G): H 8.061 8.061 8.834 -0.773 RESID 426 (R): N 119.987 119.987 119.670 0.317 RESID 426 (R): HA 4.475 4.475 4.505 -0.030 RESID 426 (R): C 177.308 177.308 177.279 0.029 RESID 426 (R): CA 56.195 56.195 57.634 -1.439 RESID 426 (R): CB 30.354 30.354 30.506 -0.152 RESID 426 (R): H 8.092 8.092 7.776 0.316 RESID 427 (T): N 114.398 114.398 113.452 0.946 RESID 427 (T): HA 4.298 4.298 4.665 -0.366 RESID 427 (T): C 174.913 174.913 174.721 0.192 RESID 427 (T): CA 62.673 62.673 61.732 0.941 RESID 427 (T): CB 69.473 69.473 69.351 0.122 RESID 427 (T): H 8.319 8.319 7.722 0.597 RESID 428 (D): N 121.983 121.983 122.827 -0.844 RESID 428 (D): HA 4.508 4.508 4.763 -0.255 RESID 428 (D): C 176.956 176.956 177.476 -0.520 RESID 428 (D): CA 55.433 55.433 57.884 -2.451 RESID 428 (D): CB 40.746 40.746 40.450 0.296 RESID 428 (D): H 8.488 8.488 8.794 -0.306 RESID 429 (R): N 119.821 119.821 117.925 1.896 RESID 429 (R): HA 4.277 4.277 4.320 -0.043 RESID 429 (R): C 177.078 177.078 177.571 -0.493 RESID 429 (R): CA 56.984 56.984 58.026 -1.042 RESID 429 (R): CB 30.224 30.224 30.321 -0.097 RESID 429 (R): H 8.088 8.088 8.083 0.005 RESID 430 (L): N 120.887 120.887 120.140 0.747 RESID 430 (L): HA 4.176 4.176 4.270 -0.094 RESID 430 (L): C 177.732 177.732 178.752 -1.020 RESID 430 (L): CA 56.324 56.324 57.898 -1.574 RESID 430 (L): CB 42.262 42.262 41.929 0.333 RESID 430 (L): H 7.945 7.945 7.849 0.096 RESID 431 (E): N 119.799 119.799 118.727 1.072 RESID 431 (E): HA 4.082 4.082 3.968 0.114 RESID 431 (E): C 177.281 177.281 178.467 -1.186 RESID 431 (E): CA 58.011 58.011 59.733 -1.722 RESID 431 (E): CB 30.191 30.191 29.633 0.558 RESID 431 (E): H 8.268 8.268 8.057 0.211 RESID 432 (H): N 118.048 118.048 114.205 3.843 RESID 432 (H): HA 4.584 4.584 4.365 0.219 RESID 432 (H): C 175.678 175.678 177.572 -1.894 RESID 432 (H): CA 56.571 56.571 58.386 -1.815 RESID 432 (H): CB 29.352 29.352 29.700 -0.348 RESID 432 (H): H 8.166 8.166 8.307 -0.141 RESID 433 (L): N 122.228 122.228 117.935 4.293 RESID 433 (L): HA 4.176 4.176 4.493 -0.317 RESID 433 (L): C 177.904 177.904 178.439 -0.535 RESID 433 (L): CA 56.237 56.237 56.526 -0.289 RESID 433 (L): CB 42.305 42.305 41.996 0.309 RESID 433 (L): H 8.072 8.072 7.181 0.891 RESID 434 (E): N 119.413 119.413 118.587 0.826 RESID 434 (E): HA 4.309 4.309 4.276 0.033 RESID 434 (E): C 176.560 176.560 177.667 -1.107 RESID 434 (E): CA 57.098 57.098 56.856 0.242 RESID 434 (E): CB 30.301 30.301 29.068 1.233 RESID 434 (E): H 8.331 8.331 8.425 -0.094 RESID 435 (S): N 115.859 115.859 113.455 2.404 RESID 435 (S): HA 4.443 4.443 4.372 0.071 RESID 435 (S): C 173.630 173.630 174.401 -0.771 RESID 435 (S): CA 58.591 58.591 59.288 -0.697 RESID 435 (S): CB 64.066 64.066 63.885 0.181 RESID 435 (S): H 7.976 7.976 7.780 0.196 N HA C CA CB H RESID 336 (L): -1.475 0.030 0.748 -0.652 1.520 0.439 RESID 337 (L): ----- 0.581 -0.336 0.385 -1.355 ----- RESID 338 (W): -2.024 -0.484 -2.383 0.110 0.227 0.289 RESID 339 (D): ----- -0.444 -0.393 -0.720 1.310 ----- RESID 340 (Y): 0.759 -0.185 -0.257 1.077 0.772 0.157 RESID 341 (V): -3.059 -0.159 -0.269 0.588 0.054 0.378 RESID 342 (Y): -0.600 -0.196 0.839 0.641 0.641 -0.065 RESID 343 (Q): 0.293 -0.280 1.913 0.467 -0.363 0.554 RESID 344 (L): 1.725 -0.374 0.413 1.049 0.155 0.313 RESID 345 (L): -2.320 -0.326 -0.601 0.238 0.952 -0.713 RESID 346 (S): 0.893 -0.062 -1.544 -0.514 0.167 -0.164 RESID 347 (D): 2.717 0.071 -1.168 -0.142 0.196 0.015 RESID 348 (S): -2.511 0.167 -0.089 0.175 0.177 -0.212 RESID 349 (R): 2.664 0.200 1.559 0.557 0.485 0.298 RESID 350 (Y): 0.146 0.139 1.506 2.193 -0.486 0.765 RESID 351 (E): -0.434 0.116 -1.162 0.452 0.792 -0.330 RESID 352 (N): -2.035 -0.060 -1.373 -0.860 -1.744 0.545 RESID 353 (F): -0.570 -0.025 0.546 1.862 0.431 0.876 RESID 354 (I): 1.971 0.066 -2.599 -0.902 -1.366 -0.156 RESID 355 (R): 0.249 0.073 1.018 -0.475 -0.109 -0.430 RESID 356 (W): -1.956 0.049 -0.327 0.098 0.824 0.110 RESID 357 (E): 2.257 0.218 0.218 -0.833 0.624 0.402 RESID 358 (D): -4.804 -0.195 0.566 -0.566 0.003 -0.610 RESID 359 (K): 3.469 0.389 1.637 0.579 0.744 0.578 RESID 360 (E): 4.302 -0.187 0.382 1.172 0.141 -0.368 RESID 361 (S): -0.842 -0.064 -1.289 1.222 -0.193 -0.058 RESID 362 (K): -2.311 -0.003 0.781 0.515 0.266 0.103 RESID 363 (I): -1.155 0.135 1.283 -0.400 0.224 -0.094 RESID 364 (F): 3.216 -0.118 -2.508 -0.400 1.088 0.572 RESID 365 (R): -0.510 0.422 1.248 -0.237 3.191 0.091 RESID 366 (I): -2.158 -0.003 -1.520 0.687 -0.110 -0.356 RESID 367 (V): 0.381 -0.245 -0.190 -0.392 0.373 -0.698 RESID 368 (D): -1.689 0.173 -1.295 -1.112 -0.042 -0.665 RESID 369 (P): ----- -0.319 -0.433 0.338 -0.648 ----- RESID 370 (N): -1.834 0.143 1.128 0.688 -0.152 -0.350 RESID 371 (G): 3.460 ----- 0.365 1.679 ----- 0.284 RESID 372 (L): 0.540 -0.194 -0.894 0.855 0.816 1.090 RESID 373 (A): -1.809 0.247 -0.083 0.153 -0.529 -0.555 RESID 374 (R): -0.854 0.012 1.180 0.267 0.301 -0.007 RESID 375 (L): -0.071 -0.174 1.201 0.349 0.197 0.328 RESID 376 (W): 0.393 0.503 -0.808 -0.226 0.719 -0.048 RESID 377 (G): -0.329 ----- -0.039 1.130 ----- 0.096 RESID 378 (N): -0.659 0.044 0.781 -0.269 -0.259 -0.053 RESID 379 (H): 2.130 -0.186 -0.608 0.555 -0.124 -0.258 RESID 380 (K): -0.195 -0.288 -0.216 -1.887 -1.997 0.284 RESID 381 (N): 0.822 -0.012 0.461 0.127 -0.020 -0.033 RESID 382 (R): -0.051 -0.114 0.046 0.295 0.147 0.166 RESID 383 (T): -3.900 0.071 -1.165 -2.689 0.762 -0.338 RESID 384 (N): -2.686 -0.168 1.419 0.602 0.192 0.072 RESID 385 (M): -1.152 -0.145 0.936 1.773 -2.528 0.527 RESID 386 (T): -5.513 0.110 0.320 -0.489 1.268 -1.075 RESID 387 (Y): 1.048 -0.080 -0.034 1.169 -1.180 0.857 RESID 388 (E): 1.607 0.028 0.346 0.007 -0.028 0.008 RESID 389 (K): 0.440 0.004 0.987 0.954 1.260 0.191 RESID 390 (M): 1.702 0.107 0.465 0.332 1.000 0.362 RESID 391 (S): 0.019 0.076 0.146 0.416 -0.390 0.533 RESID 392 (R): 1.751 0.086 0.261 1.211 0.711 -0.270 RESID 393 (A): 0.241 0.426 0.840 0.162 0.825 -0.154 RESID 394 (L): -0.389 0.347 -0.619 0.702 0.320 -0.165 RESID 395 (R): -0.608 0.069 0.422 1.256 0.934 -0.470 RESID 396 (H): -1.033 0.048 -0.576 -0.392 -0.198 -0.295 RESID 397 (Y): -3.531 0.158 0.529 0.550 0.645 -0.455 RESID 398 (Y): 3.924 0.741 2.349 -1.783 -0.250 0.652 RESID 399 (K): 2.245 -0.022 0.027 -0.111 0.129 -0.418 RESID 400 (L): -0.488 -0.064 -0.635 0.346 2.124 -0.475 RESID 401 (N): -1.034 -0.030 -0.791 0.164 0.168 0.361 RESID 402 (I): -0.882 -0.049 0.909 1.500 0.178 -0.397 RESID 403 (I): 0.182 0.394 -0.480 -0.248 1.736 -0.132 RESID 404 (R): 1.658 0.241 1.006 -0.226 0.973 -0.393 RESID 405 (K): 4.174 -0.304 0.369 2.281 -1.005 0.131 RESID 406 (E): 2.431 -0.007 -0.653 0.281 1.858 -0.165 RESID 407 (P): ----- -0.060 0.668 0.456 1.211 ----- RESID 408 (G): -3.658 ----- -0.254 0.677 ----- -0.025 RESID 409 (Q): -1.971 -0.066 0.070 -0.267 1.340 -1.238 RESID 410 (R): 1.793 -0.087 -0.917 -0.590 1.546 -0.255 RESID 411 (L): -2.141 -0.569 -2.092 1.579 -0.978 0.380 RESID 412 (L): -2.566 0.255 0.499 -0.379 2.247 -0.444 RESID 413 (F): -1.107 0.020 -0.760 -0.498 1.558 -0.344 RESID 414 (R): -1.990 0.363 2.373 -0.018 2.867 0.243 RESID 415 (F): -2.128 0.214 0.373 -0.195 1.425 -0.457 RESID 416 (M): -1.896 0.320 -0.214 -2.218 -0.827 0.296 RESID 417 (K): -0.048 0.174 0.363 -0.092 1.556 -0.104 RESID 418 (T): 0.480 -0.482 -0.161 0.378 -0.681 0.537 RESID 419 (P): ----- -0.248 -1.464 -0.946 -0.153 ----- RESID 420 (D): -0.160 -0.144 0.365 -0.447 0.061 -0.574 RESID 421 (E): 1.632 -0.147 -0.120 -0.205 0.785 -0.194 RESID 422 (I): -0.267 -0.070 0.098 -1.974 0.469 -0.338 RESID 423 (M): 2.066 -0.138 0.535 -0.533 0.272 0.222 RESID 424 (S): 1.216 -0.222 0.019 1.246 0.645 0.246 RESID 425 (G): -0.514 ----- -0.440 0.004 ----- -0.773 RESID 426 (R): 0.317 -0.030 0.029 -1.439 -0.152 0.316 RESID 427 (T): 0.946 -0.366 0.192 0.941 0.122 0.597 RESID 428 (D): -0.844 -0.255 -0.520 -2.451 0.296 -0.306 RESID 429 (R): 1.896 -0.043 -0.493 -1.042 -0.097 0.005 RESID 430 (L): 0.747 -0.094 -1.020 -1.574 0.333 0.096 RESID 431 (E): 1.072 0.114 -1.186 -1.722 0.558 0.211 RESID 432 (H): 3.843 0.219 -1.894 -1.815 -0.348 -0.141 RESID 433 (L): 4.293 -0.317 -0.535 -0.289 0.309 0.891 RESID 434 (E): 0.826 0.033 -1.107 0.242 1.233 -0.094 RESID 435 (S): 2.404 0.071 -0.771 -0.697 0.181 0.196 DATA CS_STAT_INFO N RMS: 2.046 ppm Count: 96 Average Difference: -0.031 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 105 Average Difference: -0.031 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 101 Average Difference: 0.050 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 101 Average Difference: -0.043 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 97 Average Difference: -0.357 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 96 Average Difference: -0.006 +/- 0.439 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 120.254 3.277 RESID 335 (R): HA 4.411 4.411 4.918 -0.507 RESID 335 (R): C 176.473 176.473 175.350 1.123 RESID 335 (R): CA 56.571 56.571 53.924 2.647 RESID 335 (R): CB 31.352 31.352 32.389 -1.038 RESID 335 (R): H 9.347 9.347 8.067 1.280 RESID 336 (L): N 121.545 121.545 122.474 -0.929 RESID 336 (L): HA 4.293 4.293 4.383 -0.090 RESID 336 (L): C 178.837 178.837 177.806 1.031 RESID 336 (L): CA 54.652 54.652 54.786 -0.134 RESID 336 (L): CB 43.365 43.365 42.309 1.056 RESID 336 (L): H 8.556 8.556 8.668 -0.112 RESID 337 (L): HA 3.441 3.441 2.924 0.517 RESID 337 (L): C 177.908 177.908 178.170 -0.262 RESID 337 (L): CA 58.771 58.771 58.316 0.455 RESID 337 (L): CB 40.192 40.192 41.638 -1.446 RESID 338 (W): N 114.624 114.624 117.155 -2.531 RESID 338 (W): HA 3.785 3.785 4.281 -0.496 RESID 338 (W): C 175.318 175.318 177.656 -2.338 RESID 338 (W): CA 59.891 59.891 59.750 0.141 RESID 338 (W): CB 28.359 28.359 27.966 0.393 RESID 338 (W): H 7.515 7.515 7.548 -0.033 RESID 339 (D): HA 3.813 3.813 4.014 -0.201 RESID 339 (D): C 177.355 177.355 177.881 -0.526 RESID 339 (D): CA 56.291 56.291 56.676 -0.385 RESID 339 (D): CB 41.591 41.591 40.025 1.566 RESID 340 (Y): N 120.906 120.906 120.126 0.780 RESID 340 (Y): HA 3.897 3.897 4.098 -0.201 RESID 340 (Y): C 177.011 177.011 177.351 -0.340 RESID 340 (Y): CA 61.913 61.913 60.969 0.944 RESID 340 (Y): CB 39.482 39.482 38.763 0.719 RESID 340 (Y): H 8.005 8.005 7.775 0.230 RESID 341 (V): N 115.016 115.016 118.419 -3.403 RESID 341 (V): HA 2.992 2.992 3.183 -0.191 RESID 341 (V): C 176.751 176.751 177.101 -0.350 RESID 341 (V): CA 66.910 66.910 66.337 0.573 RESID 341 (V): CB 30.968 30.968 31.005 -0.037 RESID 341 (V): H 8.287 8.287 7.837 0.450 RESID 342 (Y): N 119.030 119.030 119.407 -0.377 RESID 342 (Y): HA 3.641 3.641 3.842 -0.201 RESID 342 (Y): C 178.659 178.659 177.803 0.856 RESID 342 (Y): CA 63.010 63.010 62.465 0.545 RESID 342 (Y): CB 38.212 38.212 37.619 0.593 RESID 342 (Y): H 7.673 7.673 8.052 -0.379 RESID 343 (Q): N 119.113 119.113 118.684 0.429 RESID 343 (Q): HA 3.828 3.828 4.079 -0.251 RESID 343 (Q): C 179.955 179.955 177.515 2.440 RESID 343 (Q): CA 58.871 58.871 58.305 0.566 RESID 343 (Q): CB 27.514 27.514 27.759 -0.244 RESID 343 (Q): H 8.161 8.161 7.514 0.647 RESID 344 (L): N 121.401 121.401 118.704 2.697 RESID 344 (L): HA 3.611 3.611 3.914 -0.303 RESID 344 (L): C 179.789 179.789 179.594 0.195 RESID 344 (L): CA 58.043 58.043 56.717 1.326 RESID 344 (L): CB 41.598 41.598 41.554 0.044 RESID 344 (L): H 7.825 7.825 7.421 0.404 RESID 345 (L): N 116.853 116.853 119.621 -2.768 RESID 345 (L): HA 3.504 3.504 3.880 -0.376 RESID 345 (L): C 178.149 178.149 178.711 -0.562 RESID 345 (L): CA 56.473 56.473 56.400 0.073 RESID 345 (L): CB 41.322 41.322 40.273 1.049 RESID 345 (L): H 7.503 7.503 8.197 -0.694 RESID 346 (S): N 112.491 112.491 111.118 1.373 RESID 346 (S): HA 4.522 4.522 4.650 -0.128 RESID 346 (S): C 172.441 172.441 174.041 -1.600 RESID 346 (S): CA 58.859 58.859 58.529 0.330 RESID 346 (S): CB 63.987 63.987 63.953 0.034 RESID 346 (S): H 7.277 7.277 7.486 -0.209 RESID 347 (D): N 122.161 122.161 120.746 1.415 RESID 347 (D): HA 4.966 4.966 4.926 0.040 RESID 347 (D): C 175.692 175.692 176.705 -1.013 RESID 347 (D): CA 52.805 52.805 53.122 -0.317 RESID 347 (D): CB 43.392 43.392 43.708 -0.316 RESID 347 (D): H 7.345 7.345 7.475 -0.130 RESID 348 (S): N 120.164 120.164 120.851 -0.687 RESID 348 (S): HA 4.356 4.356 4.261 0.095 RESID 348 (S): C 176.200 176.200 176.160 0.040 RESID 348 (S): CA 61.207 61.207 60.873 0.334 RESID 348 (S): CB 63.226 63.226 63.185 0.041 RESID 348 (S): H 8.686 8.686 8.771 -0.085 RESID 349 (R): N 122.701 122.701 121.362 1.339 RESID 349 (R): HA 4.105 4.105 3.931 0.174 RESID 349 (R): C 178.120 178.120 176.533 1.587 RESID 349 (R): CA 58.604 58.604 57.775 0.829 RESID 349 (R): CB 29.854 29.854 29.079 0.775 RESID 349 (R): H 8.597 8.597 7.640 0.957 RESID 350 (Y): N 116.257 116.257 117.079 -0.822 RESID 350 (Y): HA 4.884 4.884 4.603 0.281 RESID 350 (Y): C 176.977 176.977 176.430 0.547 RESID 350 (Y): CA 58.758 58.758 57.038 1.720 RESID 350 (Y): CB 37.602 37.602 38.662 -1.060 RESID 350 (Y): H 8.285 8.285 7.324 0.961 RESID 351 (E): N 120.807 120.807 121.042 -0.235 RESID 351 (E): HA 4.454 4.454 4.348 0.106 RESID 351 (E): C 176.277 176.277 177.037 -0.760 RESID 351 (E): CA 59.135 59.135 58.538 0.597 RESID 351 (E): CB 29.674 29.674 28.953 0.721 RESID 351 (E): H 7.527 7.527 7.811 -0.284 RESID 352 (N): N 114.501 114.501 115.311 -0.810 RESID 352 (N): HA 4.471 4.471 4.573 -0.102 RESID 352 (N): C 174.426 174.426 175.682 -1.256 RESID 352 (N): CA 54.002 54.002 54.209 -0.207 RESID 352 (N): CB 36.943 36.943 38.712 -1.768 RESID 352 (N): H 8.647 8.647 7.832 0.815 RESID 353 (F): N 115.528 115.528 115.882 -0.354 RESID 353 (F): HA 4.751 4.751 4.822 -0.071 RESID 353 (F): C 176.374 176.374 175.634 0.740 RESID 353 (F): CA 59.617 59.617 58.121 1.496 RESID 353 (F): CB 41.431 41.431 41.290 0.141 RESID 353 (F): H 8.578 8.578 7.816 0.762 RESID 354 (I): N 120.520 120.520 118.646 1.874 RESID 354 (I): HA 5.063 5.063 4.988 0.075 RESID 354 (I): C 170.331 170.331 172.898 -2.567 RESID 354 (I): CA 59.835 59.835 60.688 -0.853 RESID 354 (I): CB 40.605 40.605 41.846 -1.241 RESID 354 (I): H 8.436 8.436 8.483 -0.047 RESID 355 (R): N 121.401 121.401 120.975 0.426 RESID 355 (R): HA 4.916 4.916 4.811 0.105 RESID 355 (R): C 175.099 175.099 174.096 1.003 RESID 355 (R): CA 54.461 54.461 54.938 -0.477 RESID 355 (R): CB 33.662 33.662 33.570 0.092 RESID 355 (R): H 8.668 8.668 8.800 -0.132 RESID 356 (W): N 122.022 122.022 123.592 -1.570 RESID 356 (W): HA 4.894 4.894 4.881 0.013 RESID 356 (W): C 176.606 176.606 177.001 -0.395 RESID 356 (W): CA 57.835 57.835 57.729 0.106 RESID 356 (W): CB 30.564 30.564 29.648 0.916 RESID 356 (W): H 9.149 9.149 9.010 0.139 RESID 357 (E): N 125.415 125.415 124.084 1.331 RESID 357 (E): HA 4.686 4.686 4.499 0.187 RESID 357 (E): C 176.709 176.709 176.659 0.050 RESID 357 (E): CA 56.939 56.939 57.858 -0.919 RESID 357 (E): CB 31.545 31.545 30.944 0.601 RESID 357 (E): H 9.524 9.524 9.064 0.460 RESID 358 (D): N 116.214 116.214 120.896 -4.682 RESID 358 (D): HA 4.759 4.759 4.925 -0.166 RESID 358 (D): C 176.124 176.124 176.094 0.030 RESID 358 (D): CA 53.481 53.481 53.486 -0.005 RESID 358 (D): CB 41.921 41.921 42.201 -0.280 RESID 358 (D): H 7.828 7.828 8.237 -0.409 RESID 359 (K): N 127.750 127.750 124.013 3.737 RESID 359 (K): HA 3.162 3.162 2.825 0.337 RESID 359 (K): C 178.683 178.683 177.386 1.297 RESID 359 (K): CA 60.173 60.173 59.900 0.273 RESID 359 (K): CB 32.728 32.728 32.218 0.510 RESID 359 (K): H 9.221 9.221 8.582 0.639 RESID 360 (E): N 119.608 119.608 115.547 4.061 RESID 360 (E): HA 3.923 3.923 4.085 -0.162 RESID 360 (E): C 178.598 178.598 177.292 1.306 RESID 360 (E): CA 59.512 59.512 58.253 1.259 RESID 360 (E): CB 29.188 29.188 29.176 0.012 RESID 360 (E): H 8.343 8.343 8.633 -0.290 RESID 361 (S): N 113.313 113.313 113.130 0.183 RESID 361 (S): HA 4.485 4.485 4.711 -0.226 RESID 361 (S): C 172.284 172.284 173.611 -1.327 RESID 361 (S): CA 58.745 58.745 57.557 1.188 RESID 361 (S): CB 63.728 63.728 63.971 -0.243 RESID 361 (S): H 7.466 7.466 7.693 -0.227 RESID 362 (K): N 115.197 115.197 118.862 -3.665 RESID 362 (K): HA 3.894 3.894 3.914 -0.020 RESID 362 (K): C 175.489 175.489 174.872 0.617 RESID 362 (K): CA 57.641 57.641 57.515 0.126 RESID 362 (K): CB 29.811 29.811 29.973 -0.162 RESID 362 (K): H 7.741 7.741 7.776 -0.035 RESID 363 (I): N 118.359 118.359 119.320 -0.961 RESID 363 (I): HA 5.356 5.356 5.066 0.290 RESID 363 (I): C 177.019 177.019 175.761 1.258 RESID 363 (I): CA 60.455 60.455 61.045 -0.590 RESID 363 (I): CB 40.081 40.081 39.706 0.375 RESID 363 (I): H 8.268 8.268 8.236 0.032 RESID 364 (F): N 128.287 128.287 125.468 2.819 RESID 364 (F): HA 5.576 5.576 5.695 -0.119 RESID 364 (F): C 170.447 170.447 172.870 -2.423 RESID 364 (F): CA 55.128 55.128 55.609 -0.481 RESID 364 (F): CB 44.010 44.010 43.069 0.941 RESID 364 (F): H 9.962 9.962 9.435 0.527 RESID 365 (R): N 120.900 120.900 122.878 -1.978 RESID 365 (R): HA 5.486 5.486 5.199 0.287 RESID 365 (R): C 176.462 176.462 175.532 0.930 RESID 365 (R): CA 53.609 53.609 53.672 -0.063 RESID 365 (R): CB 36.518 36.518 33.071 3.447 RESID 365 (R): H 9.427 9.427 9.394 0.033 RESID 366 (I): N 125.534 125.534 128.254 -2.720 RESID 366 (I): HA 4.209 4.209 4.150 0.059 RESID 366 (I): C 173.899 173.899 175.458 -1.559 RESID 366 (I): CA 63.033 63.033 62.897 0.136 RESID 366 (I): CB 37.889 37.889 37.648 0.241 RESID 366 (I): H 8.643 8.643 9.113 -0.470 RESID 367 (V): N 129.194 129.194 127.948 1.246 RESID 367 (V): HA 3.679 3.679 3.968 -0.289 RESID 367 (V): C 175.919 175.919 176.413 -0.494 RESID 367 (V): CA 64.068 64.068 63.770 0.298 RESID 367 (V): CB 32.884 32.884 32.175 0.709 RESID 367 (V): H 7.841 7.841 8.280 -0.439 RESID 368 (D): N 114.969 114.969 118.680 -3.711 RESID 368 (D): HA 5.222 5.222 5.015 0.207 RESID 368 (D): C 173.227 173.227 174.600 -1.373 RESID 368 (D): CA 50.238 50.238 51.221 -0.983 RESID 368 (D): CB 42.181 42.181 42.236 -0.055 RESID 368 (D): H 7.316 7.316 7.984 -0.668 RESID 369 (P): HA 3.809 3.809 4.119 -0.310 RESID 369 (P): C 177.958 177.958 178.410 -0.452 RESID 369 (P): CA 65.612 65.612 64.927 0.685 RESID 369 (P): CB 31.068 31.068 31.887 -0.819 RESID 370 (N): N 115.480 115.480 116.736 -1.256 RESID 370 (N): HA 4.604 4.604 4.440 0.164 RESID 370 (N): C 178.566 178.566 177.294 1.272 RESID 370 (N): CA 56.471 56.471 56.821 -0.350 RESID 370 (N): CB 38.068 38.068 38.481 -0.413 RESID 370 (N): H 8.094 8.094 8.221 -0.127 RESID 371 (G): N 111.371 111.371 108.049 3.322 RESID 371 (G): C 176.018 176.018 175.670 0.348 RESID 371 (G): CA 47.862 47.862 46.268 1.594 RESID 371 (G): H 8.632 8.632 8.253 0.379 RESID 372 (L): N 122.901 122.901 122.028 0.873 RESID 372 (L): HA 4.035 4.035 4.258 -0.223 RESID 372 (L): C 177.704 177.704 178.625 -0.921 RESID 372 (L): CA 57.913 57.913 56.963 0.950 RESID 372 (L): CB 42.136 42.136 41.368 0.768 RESID 372 (L): H 8.876 8.876 7.990 0.886 RESID 373 (A): N 120.103 120.103 122.159 -2.056 RESID 373 (A): HA 4.462 4.462 4.172 0.290 RESID 373 (A): C 179.091 179.091 178.970 0.121 RESID 373 (A): CA 55.441 55.441 55.466 -0.025 RESID 373 (A): CB 18.098 18.098 18.494 -0.396 RESID 373 (A): H 8.062 8.062 8.600 -0.538 RESID 374 (R): N 118.071 118.071 118.793 -0.722 RESID 374 (R): HA 4.117 4.117 4.071 0.046 RESID 374 (R): C 179.414 179.414 178.441 0.973 RESID 374 (R): CA 59.297 59.297 58.947 0.350 RESID 374 (R): CB 30.069 30.069 29.678 0.391 RESID 374 (R): H 7.725 7.725 7.789 -0.064 RESID 375 (L): N 121.601 121.601 121.021 0.580 RESID 375 (L): HA 4.015 4.015 4.220 -0.205 RESID 375 (L): C 180.087 180.087 178.877 1.210 RESID 375 (L): CA 58.553 58.553 57.976 0.577 RESID 375 (L): CB 41.495 41.495 41.381 0.114 RESID 375 (L): H 7.877 7.877 7.416 0.461 RESID 376 (W): N 121.543 121.543 121.361 0.182 RESID 376 (W): HA 4.333 4.333 3.850 0.483 RESID 376 (W): C 177.572 177.572 178.429 -0.857 RESID 376 (W): CA 59.091 59.091 59.333 -0.242 RESID 376 (W): CB 30.305 30.305 29.706 0.599 RESID 376 (W): H 8.615 8.615 8.418 0.197 RESID 377 (G): N 105.532 105.532 105.295 0.237 RESID 377 (G): C 176.057 176.057 176.076 -0.019 RESID 377 (G): CA 48.035 48.035 46.799 1.236 RESID 377 (G): H 8.877 8.877 8.907 -0.030 RESID 378 (N): N 119.996 119.996 120.737 -0.741 RESID 378 (N): HA 4.403 4.403 4.467 -0.064 RESID 378 (N): C 178.112 178.112 177.581 0.531 RESID 378 (N): CA 56.229 56.229 55.784 0.445 RESID 378 (N): CB 38.272 38.272 38.288 -0.016 RESID 378 (N): H 8.176 8.176 7.833 0.343 RESID 379 (H): N 121.459 121.459 119.174 2.285 RESID 379 (H): HA 4.129 4.129 4.338 -0.209 RESID 379 (H): C 175.858 175.858 176.331 -0.473 RESID 379 (H): CA 59.234 59.234 58.825 0.409 RESID 379 (H): CB 29.473 29.473 29.768 -0.295 RESID 379 (H): H 8.138 8.138 8.426 -0.288 RESID 380 (K): N 115.130 115.130 114.643 0.487 RESID 380 (K): HA 3.797 3.797 4.040 -0.243 RESID 380 (K): C 175.468 175.468 175.328 0.140 RESID 380 (K): CA 54.085 54.085 55.838 -1.753 RESID 380 (K): CB 30.887 30.887 32.813 -1.926 RESID 380 (K): H 7.552 7.552 7.243 0.309 RESID 381 (N): N 116.632 116.632 115.506 1.126 RESID 381 (N): HA 4.264 4.264 4.290 -0.026 RESID 381 (N): C 174.332 174.332 173.956 0.376 RESID 381 (N): CA 54.189 54.189 54.117 0.072 RESID 381 (N): CB 37.343 37.343 36.634 0.709 RESID 381 (N): H 7.715 7.715 7.866 -0.151 RESID 382 (R): N 117.701 117.701 118.471 -0.770 RESID 382 (R): HA 4.583 4.583 4.584 -0.001 RESID 382 (R): C 176.172 176.172 177.244 -1.072 RESID 382 (R): CA 54.167 54.167 54.023 0.144 RESID 382 (R): CB 31.882 31.882 30.149 1.733 RESID 382 (R): H 8.465 8.465 7.771 0.694 RESID 383 (T): N 114.338 114.338 120.068 -5.730 RESID 383 (T): HA 4.208 4.208 4.062 0.146 RESID 383 (T): C 174.496 174.496 174.713 -0.217 RESID 383 (T): CA 62.345 62.345 64.848 -2.503 RESID 383 (T): CB 69.699 69.699 68.993 0.706 RESID 383 (T): H 8.274 8.274 8.703 -0.429 RESID 384 (N): N 119.031 119.031 116.747 2.284 RESID 384 (N): HA 4.607 4.607 4.724 -0.117 RESID 384 (N): C 174.829 174.829 174.465 0.364 RESID 384 (N): CA 53.155 53.155 53.037 0.118 RESID 384 (N): CB 37.871 37.871 38.233 -0.362 RESID 384 (N): H 8.457 8.457 8.166 0.291 RESID 385 (M): N 119.922 119.922 121.018 -1.096 RESID 385 (M): HA 4.558 4.558 4.331 0.227 RESID 385 (M): C 174.921 174.921 175.294 -0.373 RESID 385 (M): CA 55.271 55.271 56.156 -0.885 RESID 385 (M): CB 30.991 30.991 32.606 -1.615 RESID 385 (M): H 8.073 8.073 7.369 0.704 RESID 386 (T): N 113.771 113.771 112.968 0.803 RESID 386 (T): HA 4.693 4.693 4.575 0.118 RESID 386 (T): C 175.459 175.459 174.591 0.868 RESID 386 (T): CA 59.043 59.043 60.575 -1.532 RESID 386 (T): CB 72.393 72.393 71.675 0.718 RESID 386 (T): H 7.076 7.076 7.850 -0.774 RESID 387 (Y): N 123.521 123.521 122.252 1.269 RESID 387 (Y): HA 4.127 4.127 4.268 -0.141 RESID 387 (Y): C 177.432 177.432 176.851 0.581 RESID 387 (Y): CA 62.527 62.527 60.902 1.625 RESID 387 (Y): CB 37.289 37.289 38.710 -1.421 RESID 387 (Y): H 9.726 9.726 8.802 0.924 RESID 388 (E): N 121.083 121.083 119.732 1.351 RESID 388 (E): HA 3.825 3.825 3.757 0.068 RESID 388 (E): C 179.225 179.225 178.652 0.573 RESID 388 (E): CA 60.476 60.476 59.943 0.533 RESID 388 (E): CB 29.087 29.087 29.129 -0.042 RESID 388 (E): H 8.843 8.843 7.994 0.849 RESID 389 (K): N 119.209 119.209 118.332 0.877 RESID 389 (K): HA 3.971 3.971 4.012 -0.041 RESID 389 (K): C 179.944 179.944 179.105 0.839 RESID 389 (K): CA 59.897 59.897 58.751 1.146 RESID 389 (K): CB 33.359 33.359 32.015 1.344 RESID 389 (K): H 7.605 7.605 7.503 0.102 RESID 390 (M): N 122.401 122.401 119.735 2.666 RESID 390 (M): HA 3.944 3.944 3.975 -0.031 RESID 390 (M): C 177.716 177.716 177.439 0.277 RESID 390 (M): CA 59.547 59.547 58.456 1.091 RESID 390 (M): CB 33.315 33.315 32.407 0.908 RESID 390 (M): H 8.229 8.229 7.369 0.860 RESID 391 (S): N 114.652 114.652 115.293 -0.641 RESID 391 (S): HA 3.771 3.771 3.703 0.068 RESID 391 (S): C 176.449 176.449 176.281 0.168 RESID 391 (S): CA 61.554 61.554 61.392 0.162 RESID 391 (S): CB 62.278 62.278 62.807 -0.529 RESID 391 (S): H 8.829 8.829 8.148 0.681 RESID 392 (R): N 122.213 122.213 120.098 2.115 RESID 392 (R): HA 3.945 3.945 3.807 0.138 RESID 392 (R): C 178.600 178.600 178.306 0.294 RESID 392 (R): CA 59.571 59.571 58.638 0.933 RESID 392 (R): CB 29.914 29.914 29.281 0.633 RESID 392 (R): H 7.413 7.413 8.290 -0.877 RESID 393 (A): N 122.327 122.327 121.468 0.859 RESID 393 (A): HA 4.157 4.157 3.724 0.433 RESID 393 (A): C 180.147 180.147 179.107 1.040 RESID 393 (A): CA 54.749 54.749 54.537 0.212 RESID 393 (A): CB 18.529 18.529 17.846 0.683 RESID 393 (A): H 7.256 7.256 7.246 0.010 RESID 394 (L): N 117.582 117.582 117.790 -0.208 RESID 394 (L): HA 3.769 3.769 3.466 0.303 RESID 394 (L): C 178.139 178.139 178.716 -0.577 RESID 394 (L): CA 58.012 58.012 57.194 0.818 RESID 394 (L): CB 41.396 41.396 41.162 0.234 RESID 394 (L): H 7.768 7.768 7.453 0.315 RESID 395 (R): N 116.204 116.204 117.034 -0.830 RESID 395 (R): HA 3.445 3.445 3.395 0.050 RESID 395 (R): C 179.423 179.423 179.465 -0.042 RESID 395 (R): CA 58.829 58.829 58.251 0.578 RESID 395 (R): CB 29.776 29.776 29.283 0.493 RESID 395 (R): H 7.595 7.595 8.230 -0.635 RESID 396 (H): N 118.573 118.573 120.909 -2.336 RESID 396 (H): HA 4.401 4.401 4.397 0.004 RESID 396 (H): C 177.218 177.218 177.333 -0.115 RESID 396 (H): CA 58.821 58.821 58.855 -0.035 RESID 396 (H): CB 29.753 29.753 29.678 0.075 RESID 396 (H): H 7.362 7.362 7.717 -0.355 RESID 397 (Y): N 115.773 115.773 119.075 -3.302 RESID 397 (Y): HA 4.259 4.259 4.005 0.254 RESID 397 (Y): C 178.802 178.802 178.072 0.730 RESID 397 (Y): CA 60.329 60.329 59.393 0.936 RESID 397 (Y): CB 37.379 37.379 36.793 0.586 RESID 397 (Y): H 7.568 7.568 7.976 -0.408 RESID 398 (Y): N 121.825 121.825 117.838 3.987 RESID 398 (Y): HA 5.413 5.413 4.780 0.633 RESID 398 (Y): C 181.169 181.169 178.278 2.891 RESID 398 (Y): CA 57.775 57.775 59.220 -1.445 RESID 398 (Y): CB 36.972 36.972 37.289 -0.317 RESID 398 (Y): H 8.116 8.116 7.523 0.593 RESID 399 (K): N 120.934 120.934 117.083 3.851 RESID 399 (K): HA 4.127 4.127 4.150 -0.023 RESID 399 (K): C 177.928 177.928 177.896 0.032 RESID 399 (K): CA 58.912 58.912 58.757 0.155 RESID 399 (K): CB 32.188 32.188 32.253 -0.065 RESID 399 (K): H 7.771 7.771 7.707 0.064 RESID 400 (L): N 116.022 116.022 117.083 -1.061 RESID 400 (L): HA 4.291 4.291 4.318 -0.027 RESID 400 (L): C 175.827 175.827 176.119 -0.292 RESID 400 (L): CA 54.675 54.675 54.344 0.331 RESID 400 (L): CB 43.081 43.081 40.962 2.119 RESID 400 (L): H 7.144 7.144 7.448 -0.304 RESID 401 (N): N 115.201 115.201 114.584 0.617 RESID 401 (N): HA 4.352 4.352 4.384 -0.032 RESID 401 (N): C 173.517 173.517 174.675 -1.158 RESID 401 (N): CA 54.602 54.602 54.972 -0.370 RESID 401 (N): CB 37.381 37.381 37.317 0.064 RESID 401 (N): H 8.047 8.047 7.686 0.361 RESID 402 (I): N 113.907 113.907 115.918 -2.011 RESID 402 (I): HA 4.059 4.059 4.028 0.031 RESID 402 (I): C 176.279 176.279 175.503 0.776 RESID 402 (I): CA 63.797 63.797 62.523 1.274 RESID 402 (I): CB 40.395 40.395 40.022 0.373 RESID 402 (I): H 7.986 7.986 8.398 -0.412 RESID 403 (I): N 116.766 116.766 115.607 1.159 RESID 403 (I): HA 5.042 5.042 4.576 0.466 RESID 403 (I): C 173.945 173.945 174.277 -0.332 RESID 403 (I): CA 59.247 59.247 59.375 -0.128 RESID 403 (I): CB 43.414 43.414 42.059 1.355 RESID 403 (I): H 7.042 7.042 7.122 -0.080 RESID 404 (R): N 123.256 123.256 122.098 1.158 RESID 404 (R): HA 4.751 4.751 4.608 0.143 RESID 404 (R): C 174.757 174.757 174.052 0.705 RESID 404 (R): CA 54.274 54.274 54.146 0.128 RESID 404 (R): CB 34.492 34.492 34.280 0.212 RESID 404 (R): H 8.931 8.931 8.912 0.019 RESID 405 (K): N 125.627 125.627 121.692 3.935 RESID 405 (K): HA 4.076 4.076 4.413 -0.337 RESID 405 (K): C 176.481 176.481 176.170 0.311 RESID 405 (K): CA 56.446 56.446 53.869 2.577 RESID 405 (K): CB 32.758 32.758 33.548 -0.790 RESID 405 (K): H 8.294 8.294 8.102 0.192 RESID 406 (E): N 128.187 128.187 126.150 2.037 RESID 406 (E): HA 4.447 4.447 4.518 -0.071 RESID 406 (E): C 174.401 174.401 175.010 -0.609 RESID 406 (E): CA 53.751 53.751 53.432 0.319 RESID 406 (E): CB 29.951 29.951 28.140 1.811 RESID 406 (E): H 8.016 8.016 8.101 -0.085 RESID 407 (P): HA 4.288 4.288 4.350 -0.062 RESID 407 (P): C 177.654 177.654 176.909 0.745 RESID 407 (P): CA 63.433 63.433 63.046 0.387 RESID 407 (P): CB 32.152 32.152 31.228 0.924 RESID 408 (G): N 109.679 109.679 113.339 -3.660 RESID 408 (G): C 173.976 173.976 174.136 -0.160 RESID 408 (G): CA 45.539 45.539 44.857 0.682 RESID 408 (G): H 8.514 8.514 8.524 -0.010 RESID 409 (Q): N 116.897 116.897 120.291 -3.394 RESID 409 (Q): HA 4.489 4.489 4.357 0.132 RESID 409 (Q): C 175.371 175.371 175.713 -0.342 RESID 409 (Q): CA 54.472 54.472 54.948 -0.476 RESID 409 (Q): CB 31.301 31.301 29.566 1.735 RESID 409 (Q): H 7.572 7.572 8.630 -1.058 RESID 410 (R): N 120.458 120.458 119.240 1.218 RESID 410 (R): HA 4.275 4.275 4.250 0.025 RESID 410 (R): C 176.227 176.227 177.574 -1.347 RESID 410 (R): CA 56.891 56.891 58.115 -1.224 RESID 410 (R): CB 31.475 31.475 30.350 1.125 RESID 410 (R): H 8.254 8.254 8.582 -0.328 RESID 411 (L): N 119.424 119.424 119.981 -0.557 RESID 411 (L): HA 4.048 4.048 4.510 -0.462 RESID 411 (L): C 173.277 173.277 175.215 -1.938 RESID 411 (L): CA 55.111 55.111 53.925 1.186 RESID 411 (L): CB 40.298 40.298 41.226 -0.928 RESID 411 (L): H 8.467 8.467 7.952 0.515 RESID 412 (L): N 119.126 119.126 121.846 -2.720 RESID 412 (L): HA 5.036 5.036 4.712 0.324 RESID 412 (L): C 175.323 175.323 174.548 0.775 RESID 412 (L): CA 53.175 53.175 53.485 -0.310 RESID 412 (L): CB 45.482 45.482 43.080 2.402 RESID 412 (L): H 6.769 6.769 7.120 -0.351 RESID 413 (F): N 122.107 122.107 123.812 -1.705 RESID 413 (F): HA 4.848 4.848 4.933 -0.085 RESID 413 (F): C 172.764 172.764 173.649 -0.885 RESID 413 (F): CA 55.848 55.848 56.150 -0.302 RESID 413 (F): CB 44.675 44.675 42.963 1.712 RESID 413 (F): H 8.648 8.648 8.987 -0.339 RESID 414 (R): N 119.466 119.466 121.894 -2.428 RESID 414 (R): HA 5.578 5.578 5.295 0.283 RESID 414 (R): C 177.476 177.476 175.345 2.131 RESID 414 (R): CA 54.198 54.198 54.194 0.004 RESID 414 (R): CB 36.128 36.128 33.808 2.320 RESID 414 (R): H 9.117 9.117 8.539 0.578 RESID 415 (F): N 124.357 124.357 127.071 -2.714 RESID 415 (F): HA 5.037 5.037 4.756 0.281 RESID 415 (F): C 176.084 176.084 177.239 -1.155 RESID 415 (F): CA 59.719 59.719 60.261 -0.542 RESID 415 (F): CB 40.812 40.812 39.136 1.676 RESID 415 (F): H 8.984 8.984 9.661 -0.677 RESID 416 (M): N 121.301 121.301 124.419 -3.118 RESID 416 (M): HA 4.670 4.670 4.203 0.467 RESID 416 (M): C 176.543 176.543 176.616 -0.073 RESID 416 (M): CA 54.863 54.863 59.074 -4.211 RESID 416 (M): CB 31.711 31.711 32.807 -1.097 RESID 416 (M): H 8.671 8.671 8.616 0.055 RESID 417 (K): N 117.759 117.759 115.637 2.122 RESID 417 (K): HA 4.856 4.856 4.662 0.194 RESID 417 (K): C 175.445 175.445 175.660 -0.215 RESID 417 (K): CA 54.550 54.550 55.015 -0.465 RESID 417 (K): CB 37.828 37.828 36.731 1.097 RESID 417 (K): H 7.656 7.656 7.631 0.025 RESID 418 (T): N 112.506 112.506 111.491 1.015 RESID 418 (T): HA 4.372 4.372 5.099 -0.727 RESID 418 (T): C 173.594 173.594 173.328 0.266 RESID 418 (T): CA 59.640 59.640 58.388 1.252 RESID 418 (T): CB 68.065 68.065 69.702 -1.637 RESID 418 (T): H 8.685 8.685 8.945 -0.260 RESID 419 (P): HA 3.748 3.748 3.965 -0.217 RESID 419 (P): C 177.219 177.219 178.517 -1.298 RESID 419 (P): CA 65.592 65.592 66.138 -0.546 RESID 419 (P): CB 31.739 31.739 31.583 0.156 RESID 420 (D): N 114.631 114.631 115.861 -1.230 RESID 420 (D): HA 4.265 4.265 4.375 -0.110 RESID 420 (D): C 177.962 177.962 177.428 0.534 RESID 420 (D): CA 56.371 56.371 56.972 -0.602 RESID 420 (D): CB 40.662 40.662 40.471 0.191 RESID 420 (D): H 7.962 7.962 8.657 -0.695 RESID 421 (E): N 119.501 119.501 118.493 1.008 RESID 421 (E): HA 4.043 4.043 4.151 -0.108 RESID 421 (E): C 178.599 178.599 179.058 -0.459 RESID 421 (E): CA 58.113 58.113 58.372 -0.259 RESID 421 (E): CB 30.721 30.721 29.963 0.758 RESID 421 (E): H 7.661 7.661 7.912 -0.251 RESID 422 (I): N 120.594 120.594 120.720 -0.126 RESID 422 (I): HA 3.641 3.641 3.697 -0.056 RESID 422 (I): C 177.752 177.752 177.296 0.456 RESID 422 (I): CA 62.931 62.931 64.802 -1.871 RESID 422 (I): CB 38.185 38.185 38.027 0.158 RESID 422 (I): H 7.861 7.861 8.027 -0.166 RESID 423 (M): N 119.187 119.187 115.318 3.869 RESID 423 (M): HA 4.391 4.391 4.588 -0.197 RESID 423 (M): C 176.982 176.982 176.453 0.529 RESID 423 (M): CA 56.491 56.491 56.673 -0.182 RESID 423 (M): CB 32.584 32.584 32.504 0.080 RESID 423 (M): H 8.158 8.158 8.106 0.052 RESID 424 (S): N 114.933 114.933 114.487 0.446 RESID 424 (S): HA 4.394 4.394 4.427 -0.033 RESID 424 (S): C 175.238 175.238 174.940 0.298 RESID 424 (S): CA 59.423 59.423 58.205 1.218 RESID 424 (S): CB 63.695 63.695 62.337 1.358 RESID 424 (S): H 7.854 7.854 7.513 0.341 RESID 425 (G): N 110.045 110.045 109.736 0.309 RESID 425 (G): C 174.194 174.194 175.626 -1.432 RESID 425 (G): CA 45.432 45.432 45.285 0.147 RESID 425 (G): H 8.061 8.061 8.415 -0.354 RESID 426 (R): N 119.987 119.987 121.945 -1.958 RESID 426 (R): HA 4.475 4.475 4.254 0.221 RESID 426 (R): C 177.308 177.308 178.364 -1.056 RESID 426 (R): CA 56.195 56.195 58.342 -2.147 RESID 426 (R): CB 30.354 30.354 30.017 0.337 RESID 426 (R): H 8.092 8.092 7.844 0.248 RESID 427 (T): N 114.398 114.398 111.529 2.869 RESID 427 (T): HA 4.298 4.298 4.395 -0.097 RESID 427 (T): C 174.913 174.913 175.521 -0.608 RESID 427 (T): CA 62.673 62.673 65.190 -2.517 RESID 427 (T): CB 69.473 69.473 68.731 0.742 RESID 427 (T): H 8.319 8.319 7.702 0.617 RESID 428 (D): N 121.983 121.983 121.679 0.304 RESID 428 (D): HA 4.508 4.508 4.423 0.085 RESID 428 (D): C 176.956 176.956 177.569 -0.613 RESID 428 (D): CA 55.433 55.433 57.067 -1.634 RESID 428 (D): CB 40.746 40.746 40.873 -0.127 RESID 428 (D): H 8.488 8.488 8.653 -0.165 RESID 429 (R): N 119.821 119.821 116.318 3.503 RESID 429 (R): HA 4.277 4.277 4.243 0.034 RESID 429 (R): C 177.078 177.078 178.687 -1.609 RESID 429 (R): CA 56.984 56.984 58.480 -1.496 RESID 429 (R): CB 30.224 30.224 30.199 0.025 RESID 429 (R): H 8.088 8.088 7.721 0.367 RESID 430 (L): N 120.887 120.887 122.510 -1.623 RESID 430 (L): HA 4.176 4.176 4.288 -0.112 RESID 430 (L): C 177.732 177.732 179.172 -1.440 RESID 430 (L): CA 56.324 56.324 57.957 -1.633 RESID 430 (L): CB 42.262 42.262 42.137 0.125 RESID 430 (L): H 7.945 7.945 7.942 0.003 RESID 431 (E): N 119.799 119.799 116.304 3.495 RESID 431 (E): HA 4.082 4.082 4.034 0.048 RESID 431 (E): C 177.281 177.281 177.625 -0.344 RESID 431 (E): CA 58.011 58.011 58.681 -0.670 RESID 431 (E): CB 30.191 30.191 29.476 0.715 RESID 431 (E): H 8.268 8.268 8.342 -0.074 RESID 432 (H): N 118.048 118.048 115.163 2.885 RESID 432 (H): HA 4.584 4.584 4.503 0.081 RESID 432 (H): C 175.678 175.678 176.621 -0.943 RESID 432 (H): CA 56.571 56.571 57.983 -1.412 RESID 432 (H): CB 29.352 29.352 30.047 -0.695 RESID 432 (H): H 8.166 8.166 8.037 0.129 RESID 433 (L): N 122.228 122.228 120.169 2.059 RESID 433 (L): HA 4.176 4.176 3.950 0.226 RESID 433 (L): C 177.904 177.904 178.292 -0.388 RESID 433 (L): CA 56.237 56.237 57.512 -1.275 RESID 433 (L): CB 42.305 42.305 42.409 -0.104 RESID 433 (L): H 8.072 8.072 7.855 0.217 RESID 434 (E): N 119.413 119.413 116.955 2.458 RESID 434 (E): HA 4.309 4.309 4.369 -0.060 RESID 434 (E): C 176.560 176.560 176.726 -0.166 RESID 434 (E): CA 57.098 57.098 56.616 0.482 RESID 434 (E): CB 30.301 30.301 29.087 1.214 RESID 434 (E): H 8.331 8.331 7.810 0.521 RESID 435 (S): N 115.859 115.859 114.456 1.403 RESID 435 (S): HA 4.443 4.443 4.195 0.248 RESID 435 (S): C 173.630 173.630 174.360 -0.730 RESID 435 (S): CA 58.591 58.591 57.894 0.697 RESID 435 (S): CB 64.066 64.066 62.807 1.259 RESID 435 (S): H 7.976 7.976 7.908 0.068 N HA C CA CB H RESID 336 (L): -0.929 -0.090 1.031 -0.134 1.056 -0.112 RESID 337 (L): ----- 0.517 -0.262 0.455 -1.446 ----- RESID 338 (W): -2.531 -0.496 -2.338 0.141 0.393 -0.033 RESID 339 (D): ----- -0.201 -0.526 -0.385 1.566 ----- RESID 340 (Y): 0.780 -0.201 -0.340 0.944 0.719 0.230 RESID 341 (V): -3.403 -0.191 -0.350 0.573 -0.037 0.450 RESID 342 (Y): -0.377 -0.201 0.856 0.545 0.593 -0.379 RESID 343 (Q): 0.429 -0.251 2.440 0.566 -0.244 0.647 RESID 344 (L): 2.697 -0.303 0.195 1.326 0.044 0.404 RESID 345 (L): -2.768 -0.376 -0.562 0.073 1.049 -0.694 RESID 346 (S): 1.373 -0.128 -1.600 0.330 0.034 -0.209 RESID 347 (D): 1.415 0.040 -1.013 -0.317 -0.316 -0.130 RESID 348 (S): -0.687 0.095 0.040 0.334 0.041 -0.085 RESID 349 (R): 1.339 0.174 1.587 0.829 0.775 0.957 RESID 350 (Y): -0.822 0.281 0.547 1.720 -1.060 0.961 RESID 351 (E): -0.235 0.106 -0.760 0.597 0.721 -0.284 RESID 352 (N): -0.810 -0.102 -1.256 -0.207 -1.768 0.815 RESID 353 (F): -0.354 -0.071 0.740 1.496 0.141 0.762 RESID 354 (I): 1.874 0.075 -2.567 -0.853 -1.241 -0.047 RESID 355 (R): 0.426 0.105 1.003 -0.477 0.092 -0.132 RESID 356 (W): -1.570 0.013 -0.395 0.106 0.916 0.139 RESID 357 (E): 1.331 0.187 0.050 -0.919 0.601 0.460 RESID 358 (D): -4.682 -0.166 0.030 -0.005 -0.280 -0.409 RESID 359 (K): 3.737 0.337 1.297 0.273 0.510 0.639 RESID 360 (E): 4.061 -0.162 1.306 1.259 0.012 -0.290 RESID 361 (S): 0.183 -0.226 -1.327 1.188 -0.243 -0.227 RESID 362 (K): -3.665 -0.020 0.617 0.126 -0.162 -0.035 RESID 363 (I): -0.961 0.290 1.258 -0.590 0.375 0.032 RESID 364 (F): 2.819 -0.119 -2.423 -0.481 0.941 0.527 RESID 365 (R): -1.978 0.287 0.930 -0.063 3.447 0.033 RESID 366 (I): -2.720 0.059 -1.559 0.136 0.241 -0.470 RESID 367 (V): 1.246 -0.289 -0.494 0.298 0.709 -0.439 RESID 368 (D): -3.711 0.207 -1.373 -0.983 -0.055 -0.668 RESID 369 (P): ----- -0.310 -0.452 0.685 -0.819 ----- RESID 370 (N): -1.256 0.164 1.272 -0.350 -0.413 -0.127 RESID 371 (G): 3.322 ----- 0.348 1.594 ----- 0.379 RESID 372 (L): 0.873 -0.223 -0.921 0.950 0.768 0.886 RESID 373 (A): -2.056 0.290 0.121 -0.025 -0.396 -0.538 RESID 374 (R): -0.722 0.046 0.973 0.350 0.391 -0.064 RESID 375 (L): 0.580 -0.205 1.210 0.577 0.114 0.461 RESID 376 (W): 0.182 0.483 -0.857 -0.242 0.599 0.197 RESID 377 (G): 0.237 ----- -0.019 1.236 ----- -0.030 RESID 378 (N): -0.741 -0.064 0.531 0.445 -0.016 0.343 RESID 379 (H): 2.285 -0.209 -0.473 0.409 -0.295 -0.288 RESID 380 (K): 0.487 -0.243 0.140 -1.753 -1.926 0.309 RESID 381 (N): 1.126 -0.026 0.376 0.072 0.709 -0.151 RESID 382 (R): -0.770 -0.001 -1.072 0.144 1.733 0.694 RESID 383 (T): -5.730 0.146 -0.217 -2.503 0.706 -0.429 RESID 384 (N): 2.284 -0.117 0.364 0.118 -0.362 0.291 RESID 385 (M): -1.096 0.227 -0.373 -0.885 -1.615 0.704 RESID 386 (T): 0.803 0.118 0.868 -1.532 0.718 -0.774 RESID 387 (Y): 1.269 -0.141 0.581 1.625 -1.421 0.924 RESID 388 (E): 1.351 0.068 0.573 0.533 -0.042 0.849 RESID 389 (K): 0.877 -0.041 0.839 1.146 1.344 0.102 RESID 390 (M): 2.666 -0.031 0.277 1.091 0.908 0.860 RESID 391 (S): -0.641 0.068 0.168 0.162 -0.529 0.681 RESID 392 (R): 2.115 0.138 0.294 0.933 0.633 -0.877 RESID 393 (A): 0.859 0.433 1.040 0.212 0.683 0.010 RESID 394 (L): -0.208 0.303 -0.577 0.818 0.234 0.315 RESID 395 (R): -0.830 0.050 -0.042 0.578 0.493 -0.635 RESID 396 (H): -2.336 0.004 -0.115 -0.035 0.075 -0.355 RESID 397 (Y): -3.302 0.254 0.730 0.936 0.586 -0.408 RESID 398 (Y): 3.987 0.633 2.891 -1.445 -0.317 0.593 RESID 399 (K): 3.851 -0.023 0.032 0.155 -0.065 0.064 RESID 400 (L): -1.061 -0.027 -0.292 0.331 2.119 -0.304 RESID 401 (N): 0.617 -0.032 -1.158 -0.370 0.064 0.361 RESID 402 (I): -2.011 0.031 0.776 1.274 0.373 -0.412 RESID 403 (I): 1.159 0.466 -0.332 -0.128 1.355 -0.080 RESID 404 (R): 1.158 0.143 0.705 0.128 0.212 0.019 RESID 405 (K): 3.935 -0.337 0.311 2.577 -0.790 0.192 RESID 406 (E): 2.037 -0.071 -0.609 0.319 1.811 -0.085 RESID 407 (P): ----- -0.062 0.745 0.387 0.924 ----- RESID 408 (G): -3.660 ----- -0.160 0.682 ----- -0.010 RESID 409 (Q): -3.394 0.132 -0.342 -0.476 1.735 -1.058 RESID 410 (R): 1.218 0.025 -1.347 -1.224 1.125 -0.328 RESID 411 (L): -0.557 -0.462 -1.938 1.186 -0.928 0.515 RESID 412 (L): -2.720 0.324 0.775 -0.310 2.402 -0.351 RESID 413 (F): -1.705 -0.085 -0.885 -0.302 1.712 -0.339 RESID 414 (R): -2.428 0.283 2.131 0.004 2.320 0.578 RESID 415 (F): -2.714 0.281 -1.155 -0.542 1.676 -0.677 RESID 416 (M): -3.118 0.467 -0.073 -4.211 -1.097 0.055 RESID 417 (K): 2.122 0.194 -0.215 -0.465 1.097 0.025 RESID 418 (T): 1.015 -0.727 0.266 1.252 -1.637 -0.260 RESID 419 (P): ----- -0.217 -1.298 -0.546 0.156 ----- RESID 420 (D): -1.230 -0.110 0.534 -0.602 0.191 -0.695 RESID 421 (E): 1.008 -0.108 -0.459 -0.259 0.758 -0.251 RESID 422 (I): -0.126 -0.056 0.456 -1.871 0.158 -0.166 RESID 423 (M): 3.869 -0.197 0.529 -0.182 0.080 0.052 RESID 424 (S): 0.446 -0.033 0.298 1.218 1.358 0.341 RESID 425 (G): 0.309 ----- -1.432 0.147 ----- -0.354 RESID 426 (R): -1.958 0.221 -1.056 -2.147 0.337 0.248 RESID 427 (T): 2.869 -0.097 -0.608 -2.517 0.742 0.617 RESID 428 (D): 0.304 0.085 -0.613 -1.634 -0.127 -0.165 RESID 429 (R): 3.503 0.034 -1.609 -1.496 0.025 0.367 RESID 430 (L): -1.623 -0.112 -1.440 -1.633 0.125 0.003 RESID 431 (E): 3.495 0.048 -0.344 -0.670 0.715 -0.074 RESID 432 (H): 2.885 0.081 -0.943 -1.412 -0.695 0.129 RESID 433 (L): 2.059 0.226 -0.388 -1.275 -0.104 0.217 RESID 434 (E): 2.458 -0.060 -0.166 0.482 1.214 0.521 RESID 435 (S): 1.403 0.248 -0.730 0.697 1.259 0.068 DATA CS_STAT_INFO N RMS: 2.200 ppm Count: 96 Average Difference: -0.144 +/- 2.207 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 105 Average Difference: -0.041 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.001 ppm Count: 101 Average Difference: 0.076 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 101 Average Difference: -0.029 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 97 Average Difference: -0.312 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 96 Average Difference: -0.066 +/- 0.472 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 125.892 -2.361 RESID 335 (R): HA 4.411 4.411 4.903 -0.492 RESID 335 (R): C 176.473 176.473 175.385 1.088 RESID 335 (R): CA 56.571 56.571 54.337 2.234 RESID 335 (R): CB 31.352 31.352 33.651 -2.299 RESID 335 (R): H 9.347 9.347 8.710 0.637 RESID 336 (L): N 121.545 121.545 122.793 -1.248 RESID 336 (L): HA 4.293 4.293 4.326 -0.033 RESID 336 (L): C 178.837 178.837 177.109 1.728 RESID 336 (L): CA 54.652 54.652 55.915 -1.263 RESID 336 (L): CB 43.365 43.365 41.600 1.765 RESID 336 (L): H 8.556 8.556 8.592 -0.036 RESID 337 (L): HA 3.441 3.441 2.918 0.523 RESID 337 (L): C 177.908 177.908 178.311 -0.403 RESID 337 (L): CA 58.771 58.771 58.696 0.075 RESID 337 (L): CB 40.192 40.192 41.689 -1.497 RESID 338 (W): N 114.624 114.624 116.579 -1.955 RESID 338 (W): HA 3.785 3.785 4.267 -0.482 RESID 338 (W): C 175.318 175.318 177.782 -2.464 RESID 338 (W): CA 59.891 59.891 59.898 -0.007 RESID 338 (W): CB 28.359 28.359 28.183 0.176 RESID 338 (W): H 7.515 7.515 7.281 0.234 RESID 339 (D): HA 3.813 3.813 4.327 -0.514 RESID 339 (D): C 177.355 177.355 177.662 -0.307 RESID 339 (D): CA 56.291 56.291 56.088 0.203 RESID 339 (D): CB 41.591 41.591 39.919 1.672 RESID 340 (Y): N 120.906 120.906 120.619 0.287 RESID 340 (Y): HA 3.897 3.897 4.074 -0.177 RESID 340 (Y): C 177.011 177.011 177.385 -0.374 RESID 340 (Y): CA 61.913 61.913 61.112 0.801 RESID 340 (Y): CB 39.482 39.482 38.500 0.982 RESID 340 (Y): H 8.005 8.005 7.925 0.080 RESID 341 (V): N 115.016 115.016 118.771 -3.755 RESID 341 (V): HA 2.992 2.992 3.256 -0.264 RESID 341 (V): C 176.751 176.751 177.070 -0.319 RESID 341 (V): CA 66.910 66.910 65.295 1.615 RESID 341 (V): CB 30.968 30.968 30.213 0.755 RESID 341 (V): H 8.287 8.287 7.992 0.295 RESID 342 (Y): N 119.030 119.030 119.527 -0.497 RESID 342 (Y): HA 3.641 3.641 3.886 -0.245 RESID 342 (Y): C 178.659 178.659 177.835 0.824 RESID 342 (Y): CA 63.010 63.010 62.462 0.548 RESID 342 (Y): CB 38.212 38.212 37.417 0.795 RESID 342 (Y): H 7.673 7.673 7.853 -0.180 RESID 343 (Q): N 119.113 119.113 119.084 0.029 RESID 343 (Q): HA 3.828 3.828 4.195 -0.367 RESID 343 (Q): C 179.955 179.955 177.178 2.777 RESID 343 (Q): CA 58.871 58.871 58.104 0.767 RESID 343 (Q): CB 27.514 27.514 28.091 -0.577 RESID 343 (Q): H 8.161 8.161 7.611 0.550 RESID 344 (L): N 121.401 121.401 118.652 2.749 RESID 344 (L): HA 3.611 3.611 3.932 -0.321 RESID 344 (L): C 179.789 179.789 179.531 0.258 RESID 344 (L): CA 58.043 58.043 56.679 1.364 RESID 344 (L): CB 41.598 41.598 41.565 0.034 RESID 344 (L): H 7.825 7.825 7.351 0.474 RESID 345 (L): N 116.853 116.853 119.185 -2.332 RESID 345 (L): HA 3.504 3.504 3.892 -0.388 RESID 345 (L): C 178.149 178.149 178.089 0.060 RESID 345 (L): CA 56.473 56.473 56.515 -0.042 RESID 345 (L): CB 41.322 41.322 40.448 0.874 RESID 345 (L): H 7.503 7.503 8.262 -0.759 RESID 346 (S): N 112.491 112.491 110.445 2.046 RESID 346 (S): HA 4.522 4.522 4.628 -0.106 RESID 346 (S): C 172.441 172.441 174.469 -2.028 RESID 346 (S): CA 58.859 58.859 58.967 -0.108 RESID 346 (S): CB 63.987 63.987 63.953 0.034 RESID 346 (S): H 7.277 7.277 7.520 -0.243 RESID 347 (D): N 122.161 122.161 121.992 0.169 RESID 347 (D): HA 4.966 4.966 4.876 0.090 RESID 347 (D): C 175.692 175.692 176.027 -0.335 RESID 347 (D): CA 52.805 52.805 53.455 -0.650 RESID 347 (D): CB 43.392 43.392 43.741 -0.349 RESID 347 (D): H 7.345 7.345 7.408 -0.063 RESID 348 (S): N 120.164 120.164 121.934 -1.770 RESID 348 (S): HA 4.356 4.356 4.405 -0.049 RESID 348 (S): C 176.200 176.200 176.272 -0.072 RESID 348 (S): CA 61.207 61.207 59.810 1.397 RESID 348 (S): CB 63.226 63.226 63.304 -0.078 RESID 348 (S): H 8.686 8.686 8.903 -0.217 RESID 349 (R): N 122.701 122.701 120.690 2.011 RESID 349 (R): HA 4.105 4.105 3.971 0.134 RESID 349 (R): C 178.120 178.120 176.767 1.353 RESID 349 (R): CA 58.604 58.604 58.108 0.496 RESID 349 (R): CB 29.854 29.854 29.546 0.308 RESID 349 (R): H 8.597 8.597 8.658 -0.061 RESID 350 (Y): N 116.257 116.257 116.245 0.012 RESID 350 (Y): HA 4.884 4.884 4.690 0.194 RESID 350 (Y): C 176.977 176.977 175.265 1.712 RESID 350 (Y): CA 58.758 58.758 56.897 1.861 RESID 350 (Y): CB 37.602 37.602 38.200 -0.598 RESID 350 (Y): H 8.285 8.285 7.558 0.727 RESID 351 (E): N 120.807 120.807 120.900 -0.093 RESID 351 (E): HA 4.454 4.454 4.376 0.078 RESID 351 (E): C 176.277 176.277 177.314 -1.037 RESID 351 (E): CA 59.135 59.135 58.381 0.754 RESID 351 (E): CB 29.674 29.674 28.892 0.782 RESID 351 (E): H 7.527 7.527 7.536 -0.009 RESID 352 (N): N 114.501 114.501 116.295 -1.794 RESID 352 (N): HA 4.471 4.471 4.550 -0.079 RESID 352 (N): C 174.426 174.426 175.759 -1.333 RESID 352 (N): CA 54.002 54.002 54.728 -0.726 RESID 352 (N): CB 36.943 36.943 38.679 -1.736 RESID 352 (N): H 8.647 8.647 8.119 0.528 RESID 353 (F): N 115.528 115.528 116.252 -0.724 RESID 353 (F): HA 4.751 4.751 4.766 -0.015 RESID 353 (F): C 176.374 176.374 175.832 0.542 RESID 353 (F): CA 59.617 59.617 57.775 1.842 RESID 353 (F): CB 41.431 41.431 40.920 0.511 RESID 353 (F): H 8.578 8.578 7.722 0.856 RESID 354 (I): N 120.520 120.520 118.522 1.998 RESID 354 (I): HA 5.063 5.063 4.991 0.072 RESID 354 (I): C 170.331 170.331 172.917 -2.586 RESID 354 (I): CA 59.835 59.835 60.742 -0.907 RESID 354 (I): CB 40.605 40.605 41.934 -1.329 RESID 354 (I): H 8.436 8.436 8.541 -0.105 RESID 355 (R): N 121.401 121.401 121.663 -0.262 RESID 355 (R): HA 4.916 4.916 4.812 0.104 RESID 355 (R): C 175.099 175.099 174.082 1.017 RESID 355 (R): CA 54.461 54.461 54.927 -0.466 RESID 355 (R): CB 33.662 33.662 33.792 -0.130 RESID 355 (R): H 8.668 8.668 9.111 -0.444 RESID 356 (W): N 122.022 122.022 123.758 -1.736 RESID 356 (W): HA 4.894 4.894 4.882 0.012 RESID 356 (W): C 176.606 176.606 176.956 -0.350 RESID 356 (W): CA 57.835 57.835 57.669 0.166 RESID 356 (W): CB 30.564 30.564 29.569 0.995 RESID 356 (W): H 9.149 9.149 8.977 0.172 RESID 357 (E): N 125.415 125.415 123.813 1.602 RESID 357 (E): HA 4.686 4.686 4.429 0.257 RESID 357 (E): C 176.709 176.709 176.559 0.150 RESID 357 (E): CA 56.939 56.939 58.123 -1.184 RESID 357 (E): CB 31.545 31.545 30.828 0.717 RESID 357 (E): H 9.524 9.524 8.908 0.616 RESID 358 (D): N 116.214 116.214 120.848 -4.634 RESID 358 (D): HA 4.759 4.759 4.909 -0.150 RESID 358 (D): C 176.124 176.124 175.738 0.386 RESID 358 (D): CA 53.481 53.481 53.818 -0.337 RESID 358 (D): CB 41.921 41.921 41.787 0.134 RESID 358 (D): H 7.828 7.828 8.397 -0.569 RESID 359 (K): N 127.750 127.750 124.465 3.285 RESID 359 (K): HA 3.162 3.162 2.852 0.310 RESID 359 (K): C 178.683 178.683 177.318 1.365 RESID 359 (K): CA 60.173 60.173 59.709 0.464 RESID 359 (K): CB 32.728 32.728 32.077 0.651 RESID 359 (K): H 9.221 9.221 8.684 0.537 RESID 360 (E): N 119.608 119.608 115.576 4.032 RESID 360 (E): HA 3.923 3.923 4.015 -0.092 RESID 360 (E): C 178.598 178.598 177.495 1.103 RESID 360 (E): CA 59.512 59.512 58.492 1.020 RESID 360 (E): CB 29.188 29.188 29.370 -0.182 RESID 360 (E): H 8.343 8.343 8.561 -0.218 RESID 361 (S): N 113.313 113.313 113.183 0.130 RESID 361 (S): HA 4.485 4.485 4.615 -0.130 RESID 361 (S): C 172.284 172.284 173.655 -1.371 RESID 361 (S): CA 58.745 58.745 58.366 0.379 RESID 361 (S): CB 63.728 63.728 63.830 -0.102 RESID 361 (S): H 7.466 7.466 7.573 -0.107 RESID 362 (K): N 115.197 115.197 117.848 -2.651 RESID 362 (K): HA 3.894 3.894 3.837 0.057 RESID 362 (K): C 175.489 175.489 174.980 0.509 RESID 362 (K): CA 57.641 57.641 57.340 0.301 RESID 362 (K): CB 29.811 29.811 29.920 -0.109 RESID 362 (K): H 7.741 7.741 7.815 -0.074 RESID 363 (I): N 118.359 118.359 119.405 -1.046 RESID 363 (I): HA 5.356 5.356 5.026 0.330 RESID 363 (I): C 177.019 177.019 175.702 1.317 RESID 363 (I): CA 60.455 60.455 61.175 -0.720 RESID 363 (I): CB 40.081 40.081 39.641 0.440 RESID 363 (I): H 8.268 8.268 8.360 -0.092 RESID 364 (F): N 128.287 128.287 125.577 2.710 RESID 364 (F): HA 5.576 5.576 5.722 -0.146 RESID 364 (F): C 170.447 170.447 173.000 -2.553 RESID 364 (F): CA 55.128 55.128 55.454 -0.326 RESID 364 (F): CB 44.010 44.010 42.879 1.131 RESID 364 (F): H 9.962 9.962 9.559 0.403 RESID 365 (R): N 120.900 120.900 122.374 -1.474 RESID 365 (R): HA 5.486 5.486 5.119 0.367 RESID 365 (R): C 176.462 176.462 175.333 1.129 RESID 365 (R): CA 53.609 53.609 53.834 -0.225 RESID 365 (R): CB 36.518 36.518 33.081 3.437 RESID 365 (R): H 9.427 9.427 9.345 0.082 RESID 366 (I): N 125.534 125.534 127.710 -2.176 RESID 366 (I): HA 4.209 4.209 4.172 0.037 RESID 366 (I): C 173.899 173.899 175.432 -1.533 RESID 366 (I): CA 63.033 63.033 62.562 0.471 RESID 366 (I): CB 37.889 37.889 37.963 -0.074 RESID 366 (I): H 8.643 8.643 8.968 -0.325 RESID 367 (V): N 129.194 129.194 128.351 0.843 RESID 367 (V): HA 3.679 3.679 3.953 -0.274 RESID 367 (V): C 175.919 175.919 176.123 -0.204 RESID 367 (V): CA 64.068 64.068 64.394 -0.326 RESID 367 (V): CB 32.884 32.884 32.615 0.269 RESID 367 (V): H 7.841 7.841 8.443 -0.602 RESID 368 (D): N 114.969 114.969 117.464 -2.495 RESID 368 (D): HA 5.222 5.222 5.024 0.198 RESID 368 (D): C 173.227 173.227 174.483 -1.256 RESID 368 (D): CA 50.238 50.238 51.196 -0.958 RESID 368 (D): CB 42.181 42.181 42.810 -0.629 RESID 368 (D): H 7.316 7.316 8.082 -0.766 RESID 369 (P): HA 3.809 3.809 4.148 -0.339 RESID 369 (P): C 177.958 177.958 178.311 -0.353 RESID 369 (P): CA 65.612 65.612 65.082 0.530 RESID 369 (P): CB 31.068 31.068 31.727 -0.659 RESID 370 (N): N 115.480 115.480 116.790 -1.310 RESID 370 (N): HA 4.604 4.604 4.497 0.107 RESID 370 (N): C 178.566 178.566 177.605 0.961 RESID 370 (N): CA 56.471 56.471 56.202 0.269 RESID 370 (N): CB 38.068 38.068 38.253 -0.185 RESID 370 (N): H 8.094 8.094 8.436 -0.342 RESID 371 (G): N 111.371 111.371 107.967 3.404 RESID 371 (G): C 176.018 176.018 175.645 0.373 RESID 371 (G): CA 47.862 47.862 46.220 1.642 RESID 371 (G): H 8.632 8.632 9.036 -0.404 RESID 372 (L): N 122.901 122.901 122.336 0.565 RESID 372 (L): HA 4.035 4.035 4.230 -0.195 RESID 372 (L): C 177.704 177.704 178.605 -0.901 RESID 372 (L): CA 57.913 57.913 57.038 0.875 RESID 372 (L): CB 42.136 42.136 41.341 0.795 RESID 372 (L): H 8.876 8.876 7.697 1.179 RESID 373 (A): N 120.103 120.103 121.661 -1.558 RESID 373 (A): HA 4.462 4.462 4.236 0.226 RESID 373 (A): C 179.091 179.091 179.031 0.060 RESID 373 (A): CA 55.441 55.441 55.358 0.083 RESID 373 (A): CB 18.098 18.098 18.535 -0.437 RESID 373 (A): H 8.062 8.062 8.708 -0.646 RESID 374 (R): N 118.071 118.071 119.211 -1.140 RESID 374 (R): HA 4.117 4.117 4.074 0.043 RESID 374 (R): C 179.414 179.414 178.304 1.110 RESID 374 (R): CA 59.297 59.297 59.158 0.139 RESID 374 (R): CB 30.069 30.069 29.830 0.239 RESID 374 (R): H 7.725 7.725 7.748 -0.023 RESID 375 (L): N 121.601 121.601 121.269 0.332 RESID 375 (L): HA 4.015 4.015 4.190 -0.175 RESID 375 (L): C 180.087 180.087 178.903 1.184 RESID 375 (L): CA 58.553 58.553 58.079 0.474 RESID 375 (L): CB 41.495 41.495 41.306 0.189 RESID 375 (L): H 7.877 7.877 7.509 0.368 RESID 376 (W): N 121.543 121.543 121.172 0.371 RESID 376 (W): HA 4.333 4.333 3.884 0.449 RESID 376 (W): C 177.572 177.572 178.395 -0.823 RESID 376 (W): CA 59.091 59.091 59.390 -0.299 RESID 376 (W): CB 30.305 30.305 29.695 0.610 RESID 376 (W): H 8.615 8.615 8.669 -0.055 RESID 377 (G): N 105.532 105.532 105.783 -0.251 RESID 377 (G): C 176.057 176.057 176.033 0.024 RESID 377 (G): CA 48.035 48.035 46.993 1.042 RESID 377 (G): H 8.877 8.877 8.962 -0.085 RESID 378 (N): N 119.996 119.996 119.657 0.339 RESID 378 (N): HA 4.403 4.403 4.471 -0.068 RESID 378 (N): C 178.112 178.112 177.141 0.971 RESID 378 (N): CA 56.229 56.229 55.749 0.480 RESID 378 (N): CB 38.272 38.272 38.311 -0.039 RESID 378 (N): H 8.176 8.176 8.014 0.162 RESID 379 (H): N 121.459 121.459 119.408 2.051 RESID 379 (H): HA 4.129 4.129 4.292 -0.163 RESID 379 (H): C 175.858 175.858 176.294 -0.436 RESID 379 (H): CA 59.234 59.234 58.690 0.544 RESID 379 (H): CB 29.473 29.473 29.972 -0.499 RESID 379 (H): H 8.138 8.138 8.064 0.074 RESID 380 (K): N 115.130 115.130 116.343 -1.213 RESID 380 (K): HA 3.797 3.797 4.016 -0.219 RESID 380 (K): C 175.468 175.468 175.383 0.085 RESID 380 (K): CA 54.085 54.085 55.819 -1.734 RESID 380 (K): CB 30.887 30.887 32.525 -1.638 RESID 380 (K): H 7.552 7.552 7.754 -0.202 RESID 381 (N): N 116.632 116.632 113.419 3.213 RESID 381 (N): HA 4.264 4.264 4.332 -0.068 RESID 381 (N): C 174.332 174.332 174.131 0.201 RESID 381 (N): CA 54.189 54.189 54.243 -0.054 RESID 381 (N): CB 37.343 37.343 36.891 0.452 RESID 381 (N): H 7.715 7.715 7.710 0.006 RESID 382 (R): N 117.701 117.701 118.310 -0.609 RESID 382 (R): HA 4.583 4.583 4.682 -0.099 RESID 382 (R): C 176.172 176.172 176.044 0.128 RESID 382 (R): CA 54.167 54.167 53.892 0.274 RESID 382 (R): CB 31.882 31.882 31.657 0.225 RESID 382 (R): H 8.465 8.465 8.191 0.274 RESID 383 (T): N 114.338 114.338 117.760 -3.422 RESID 383 (T): HA 4.208 4.208 4.237 -0.029 RESID 383 (T): C 174.496 174.496 175.132 -0.636 RESID 383 (T): CA 62.345 62.345 64.056 -1.711 RESID 383 (T): CB 69.699 69.699 69.248 0.451 RESID 383 (T): H 8.274 8.274 8.457 -0.183 RESID 384 (N): N 119.031 119.031 119.050 -0.019 RESID 384 (N): HA 4.607 4.607 4.680 -0.073 RESID 384 (N): C 174.829 174.829 174.500 0.329 RESID 384 (N): CA 53.155 53.155 53.034 0.121 RESID 384 (N): CB 37.871 37.871 38.981 -1.110 RESID 384 (N): H 8.457 8.457 8.102 0.355 RESID 385 (M): N 119.922 119.922 120.550 -0.628 RESID 385 (M): HA 4.558 4.558 4.368 0.190 RESID 385 (M): C 174.921 174.921 175.250 -0.329 RESID 385 (M): CA 55.271 55.271 55.624 -0.353 RESID 385 (M): CB 30.991 30.991 32.300 -1.309 RESID 385 (M): H 8.073 8.073 7.683 0.390 RESID 386 (T): N 113.771 113.771 118.680 -4.909 RESID 386 (T): HA 4.693 4.693 4.664 0.029 RESID 386 (T): C 175.459 175.459 174.953 0.506 RESID 386 (T): CA 59.043 59.043 59.165 -0.122 RESID 386 (T): CB 72.393 72.393 71.186 1.207 RESID 386 (T): H 7.076 7.076 7.778 -0.702 RESID 387 (Y): N 123.521 123.521 121.359 2.162 RESID 387 (Y): HA 4.127 4.127 4.253 -0.126 RESID 387 (Y): C 177.432 177.432 177.147 0.285 RESID 387 (Y): CA 62.527 62.527 61.067 1.460 RESID 387 (Y): CB 37.289 37.289 38.536 -1.248 RESID 387 (Y): H 9.726 9.726 8.918 0.808 RESID 388 (E): N 121.083 121.083 119.276 1.807 RESID 388 (E): HA 3.825 3.825 3.789 0.036 RESID 388 (E): C 179.225 179.225 178.602 0.623 RESID 388 (E): CA 60.476 60.476 59.886 0.590 RESID 388 (E): CB 29.087 29.087 29.277 -0.190 RESID 388 (E): H 8.843 8.843 8.052 0.791 RESID 389 (K): N 119.209 119.209 116.988 2.221 RESID 389 (K): HA 3.971 3.971 4.071 -0.100 RESID 389 (K): C 179.944 179.944 178.980 0.964 RESID 389 (K): CA 59.897 59.897 58.166 1.731 RESID 389 (K): CB 33.359 33.359 31.831 1.528 RESID 389 (K): H 7.605 7.605 7.501 0.104 RESID 390 (M): N 122.401 122.401 121.768 0.633 RESID 390 (M): HA 3.944 3.944 4.034 -0.090 RESID 390 (M): C 177.716 177.716 177.367 0.349 RESID 390 (M): CA 59.547 59.547 58.906 0.641 RESID 390 (M): CB 33.315 33.315 32.336 0.979 RESID 390 (M): H 8.229 8.229 7.666 0.563 RESID 391 (S): N 114.652 114.652 114.494 0.158 RESID 391 (S): HA 3.771 3.771 3.802 -0.031 RESID 391 (S): C 176.449 176.449 176.018 0.431 RESID 391 (S): CA 61.554 61.554 61.859 -0.305 RESID 391 (S): CB 62.278 62.278 62.794 -0.516 RESID 391 (S): H 8.829 8.829 8.256 0.573 RESID 392 (R): N 122.213 122.213 121.208 1.005 RESID 392 (R): HA 3.945 3.945 3.951 -0.006 RESID 392 (R): C 178.600 178.600 177.869 0.731 RESID 392 (R): CA 59.571 59.571 58.527 1.044 RESID 392 (R): CB 29.914 29.914 29.072 0.842 RESID 392 (R): H 7.413 7.413 7.816 -0.403 RESID 393 (A): N 122.327 122.327 122.206 0.121 RESID 393 (A): HA 4.157 4.157 3.816 0.341 RESID 393 (A): C 180.147 180.147 179.096 1.051 RESID 393 (A): CA 54.749 54.749 54.359 0.390 RESID 393 (A): CB 18.529 18.529 17.858 0.671 RESID 393 (A): H 7.256 7.256 7.224 0.032 RESID 394 (L): N 117.582 117.582 118.419 -0.837 RESID 394 (L): HA 3.769 3.769 3.451 0.318 RESID 394 (L): C 178.139 178.139 178.729 -0.590 RESID 394 (L): CA 58.012 58.012 57.404 0.608 RESID 394 (L): CB 41.396 41.396 41.117 0.279 RESID 394 (L): H 7.768 7.768 7.779 -0.011 RESID 395 (R): N 116.204 116.204 116.493 -0.289 RESID 395 (R): HA 3.445 3.445 3.315 0.130 RESID 395 (R): C 179.423 179.423 179.453 -0.030 RESID 395 (R): CA 58.829 58.829 58.182 0.647 RESID 395 (R): CB 29.776 29.776 29.172 0.604 RESID 395 (R): H 7.595 7.595 8.234 -0.639 RESID 396 (H): N 118.573 118.573 120.798 -2.225 RESID 396 (H): HA 4.401 4.401 4.399 0.002 RESID 396 (H): C 177.218 177.218 177.412 -0.194 RESID 396 (H): CA 58.821 58.821 58.954 -0.133 RESID 396 (H): CB 29.753 29.753 29.743 0.010 RESID 396 (H): H 7.362 7.362 7.501 -0.139 RESID 397 (Y): N 115.773 115.773 119.459 -3.686 RESID 397 (Y): HA 4.259 4.259 4.109 0.150 RESID 397 (Y): C 178.802 178.802 178.285 0.517 RESID 397 (Y): CA 60.329 60.329 59.761 0.568 RESID 397 (Y): CB 37.379 37.379 36.771 0.608 RESID 397 (Y): H 7.568 7.568 7.974 -0.406 RESID 398 (Y): N 121.825 121.825 117.977 3.848 RESID 398 (Y): HA 5.413 5.413 4.642 0.771 RESID 398 (Y): C 181.169 181.169 178.832 2.337 RESID 398 (Y): CA 57.775 57.775 59.587 -1.812 RESID 398 (Y): CB 36.972 36.972 37.203 -0.230 RESID 398 (Y): H 8.116 8.116 7.530 0.586 RESID 399 (K): N 120.934 120.934 119.042 1.892 RESID 399 (K): HA 4.127 4.127 4.150 -0.023 RESID 399 (K): C 177.928 177.928 177.609 0.319 RESID 399 (K): CA 58.912 58.912 58.938 -0.026 RESID 399 (K): CB 32.188 32.188 32.172 0.016 RESID 399 (K): H 7.771 7.771 8.128 -0.357 RESID 400 (L): N 116.022 116.022 117.588 -1.566 RESID 400 (L): HA 4.291 4.291 4.340 -0.049 RESID 400 (L): C 175.827 175.827 176.110 -0.283 RESID 400 (L): CA 54.675 54.675 54.370 0.305 RESID 400 (L): CB 43.081 43.081 40.899 2.182 RESID 400 (L): H 7.144 7.144 7.532 -0.388 RESID 401 (N): N 115.201 115.201 114.999 0.202 RESID 401 (N): HA 4.352 4.352 4.373 -0.021 RESID 401 (N): C 173.517 173.517 174.657 -1.140 RESID 401 (N): CA 54.602 54.602 54.989 -0.387 RESID 401 (N): CB 37.381 37.381 37.224 0.157 RESID 401 (N): H 8.047 8.047 7.627 0.420 RESID 402 (I): N 113.907 113.907 117.819 -3.912 RESID 402 (I): HA 4.059 4.059 4.021 0.038 RESID 402 (I): C 176.279 176.279 175.103 1.176 RESID 402 (I): CA 63.797 63.797 62.992 0.805 RESID 402 (I): CB 40.395 40.395 39.900 0.495 RESID 402 (I): H 7.986 7.986 8.578 -0.592 RESID 403 (I): N 116.766 116.766 116.010 0.756 RESID 403 (I): HA 5.042 5.042 4.667 0.375 RESID 403 (I): C 173.945 173.945 174.334 -0.389 RESID 403 (I): CA 59.247 59.247 59.426 -0.179 RESID 403 (I): CB 43.414 43.414 41.937 1.477 RESID 403 (I): H 7.042 7.042 7.150 -0.108 RESID 404 (R): N 123.256 123.256 121.579 1.677 RESID 404 (R): HA 4.751 4.751 4.498 0.253 RESID 404 (R): C 174.757 174.757 173.733 1.024 RESID 404 (R): CA 54.274 54.274 54.526 -0.253 RESID 404 (R): CB 34.492 34.492 33.621 0.871 RESID 404 (R): H 8.931 8.931 9.294 -0.363 RESID 405 (K): N 125.627 125.627 121.903 3.724 RESID 405 (K): HA 4.076 4.076 4.418 -0.342 RESID 405 (K): C 176.481 176.481 176.154 0.327 RESID 405 (K): CA 56.446 56.446 53.967 2.479 RESID 405 (K): CB 32.758 32.758 33.554 -0.796 RESID 405 (K): H 8.294 8.294 8.133 0.161 RESID 406 (E): N 128.187 128.187 126.036 2.151 RESID 406 (E): HA 4.447 4.447 4.490 -0.043 RESID 406 (E): C 174.401 174.401 175.028 -0.627 RESID 406 (E): CA 53.751 53.751 53.444 0.307 RESID 406 (E): CB 29.951 29.951 28.169 1.782 RESID 406 (E): H 8.016 8.016 8.110 -0.094 RESID 407 (P): HA 4.288 4.288 4.339 -0.051 RESID 407 (P): C 177.654 177.654 176.888 0.766 RESID 407 (P): CA 63.433 63.433 63.086 0.347 RESID 407 (P): CB 32.152 32.152 31.014 1.138 RESID 408 (G): N 109.679 109.679 113.928 -4.249 RESID 408 (G): C 173.976 173.976 174.573 -0.597 RESID 408 (G): CA 45.539 45.539 44.800 0.739 RESID 408 (G): H 8.514 8.514 8.477 0.037 RESID 409 (Q): N 116.897 116.897 120.719 -3.822 RESID 409 (Q): HA 4.489 4.489 4.274 0.215 RESID 409 (Q): C 175.371 175.371 175.874 -0.503 RESID 409 (Q): CA 54.472 54.472 55.711 -1.239 RESID 409 (Q): CB 31.301 31.301 29.474 1.827 RESID 409 (Q): H 7.572 7.572 8.593 -1.021 RESID 410 (R): N 120.458 120.458 119.458 1.000 RESID 410 (R): HA 4.275 4.275 4.233 0.042 RESID 410 (R): C 176.227 176.227 177.677 -1.450 RESID 410 (R): CA 56.891 56.891 57.687 -0.796 RESID 410 (R): CB 31.475 31.475 29.742 1.733 RESID 410 (R): H 8.254 8.254 8.555 -0.301 RESID 411 (L): N 119.424 119.424 120.682 -1.258 RESID 411 (L): HA 4.048 4.048 4.555 -0.507 RESID 411 (L): C 173.277 173.277 175.469 -2.192 RESID 411 (L): CA 55.111 55.111 53.846 1.265 RESID 411 (L): CB 40.298 40.298 41.172 -0.874 RESID 411 (L): H 8.467 8.467 7.989 0.477 RESID 412 (L): N 119.126 119.126 121.801 -2.675 RESID 412 (L): HA 5.036 5.036 4.650 0.386 RESID 412 (L): C 175.323 175.323 174.556 0.767 RESID 412 (L): CA 53.175 53.175 53.564 -0.389 RESID 412 (L): CB 45.482 45.482 43.015 2.467 RESID 412 (L): H 6.769 6.769 7.142 -0.373 RESID 413 (F): N 122.107 122.107 123.890 -1.783 RESID 413 (F): HA 4.848 4.848 4.907 -0.059 RESID 413 (F): C 172.764 172.764 173.599 -0.835 RESID 413 (F): CA 55.848 55.848 56.224 -0.376 RESID 413 (F): CB 44.675 44.675 43.017 1.658 RESID 413 (F): H 8.648 8.648 9.071 -0.423 RESID 414 (R): N 119.466 119.466 121.774 -2.308 RESID 414 (R): HA 5.578 5.578 5.212 0.366 RESID 414 (R): C 177.476 177.476 175.085 2.391 RESID 414 (R): CA 54.198 54.198 54.312 -0.114 RESID 414 (R): CB 36.128 36.128 33.732 2.396 RESID 414 (R): H 9.117 9.117 8.823 0.294 RESID 415 (F): N 124.357 124.357 127.306 -2.949 RESID 415 (F): HA 5.037 5.037 4.720 0.317 RESID 415 (F): C 176.084 176.084 176.081 0.003 RESID 415 (F): CA 59.719 59.719 60.411 -0.692 RESID 415 (F): CB 40.812 40.812 39.149 1.663 RESID 415 (F): H 8.984 8.984 9.557 -0.573 RESID 416 (M): N 121.301 121.301 123.860 -2.559 RESID 416 (M): HA 4.670 4.670 4.256 0.414 RESID 416 (M): C 176.543 176.543 176.850 -0.307 RESID 416 (M): CA 54.863 54.863 57.290 -2.427 RESID 416 (M): CB 31.711 31.711 32.505 -0.794 RESID 416 (M): H 8.671 8.671 8.514 0.157 RESID 417 (K): N 117.759 117.759 115.482 2.277 RESID 417 (K): HA 4.856 4.856 4.639 0.217 RESID 417 (K): C 175.445 175.445 175.741 -0.296 RESID 417 (K): CA 54.550 54.550 54.587 -0.037 RESID 417 (K): CB 37.828 37.828 36.449 1.379 RESID 417 (K): H 7.656 7.656 7.651 0.005 RESID 418 (T): N 112.506 112.506 112.531 -0.025 RESID 418 (T): HA 4.372 4.372 4.982 -0.610 RESID 418 (T): C 173.594 173.594 173.393 0.201 RESID 418 (T): CA 59.640 59.640 58.758 0.882 RESID 418 (T): CB 68.065 68.065 69.209 -1.144 RESID 418 (T): H 8.685 8.685 8.826 -0.141 RESID 419 (P): HA 3.748 3.748 4.057 -0.309 RESID 419 (P): C 177.219 177.219 178.612 -1.393 RESID 419 (P): CA 65.592 65.592 66.692 -1.100 RESID 419 (P): CB 31.739 31.739 31.780 -0.041 RESID 420 (D): N 114.631 114.631 115.214 -0.583 RESID 420 (D): HA 4.265 4.265 4.411 -0.146 RESID 420 (D): C 177.962 177.962 177.271 0.691 RESID 420 (D): CA 56.371 56.371 56.778 -0.407 RESID 420 (D): CB 40.662 40.662 40.513 0.149 RESID 420 (D): H 7.962 7.962 8.645 -0.683 RESID 421 (E): N 119.501 119.501 118.303 1.198 RESID 421 (E): HA 4.043 4.043 4.126 -0.083 RESID 421 (E): C 178.599 178.599 178.757 -0.158 RESID 421 (E): CA 58.113 58.113 58.804 -0.691 RESID 421 (E): CB 30.721 30.721 30.111 0.610 RESID 421 (E): H 7.661 7.661 7.616 0.045 RESID 422 (I): N 120.594 120.594 120.566 0.028 RESID 422 (I): HA 3.641 3.641 3.765 -0.124 RESID 422 (I): C 177.752 177.752 177.497 0.255 RESID 422 (I): CA 62.931 62.931 64.712 -1.781 RESID 422 (I): CB 38.185 38.185 38.078 0.107 RESID 422 (I): H 7.861 7.861 8.297 -0.436 RESID 423 (M): N 119.187 119.187 116.142 3.045 RESID 423 (M): HA 4.391 4.391 4.400 -0.009 RESID 423 (M): C 176.982 176.982 176.265 0.717 RESID 423 (M): CA 56.491 56.491 56.766 -0.275 RESID 423 (M): CB 32.584 32.584 32.194 0.390 RESID 423 (M): H 8.158 8.158 8.145 0.013 RESID 424 (S): N 114.933 114.933 113.324 1.609 RESID 424 (S): HA 4.394 4.394 4.399 -0.005 RESID 424 (S): C 175.238 175.238 175.448 -0.210 RESID 424 (S): CA 59.423 59.423 58.848 0.575 RESID 424 (S): CB 63.695 63.695 62.821 0.874 RESID 424 (S): H 7.854 7.854 7.625 0.229 RESID 425 (G): N 110.045 110.045 110.570 -0.525 RESID 425 (G): C 174.194 174.194 175.391 -1.197 RESID 425 (G): CA 45.432 45.432 45.146 0.286 RESID 425 (G): H 8.061 8.061 7.960 0.101 RESID 426 (R): N 119.987 119.987 121.425 -1.438 RESID 426 (R): HA 4.475 4.475 4.225 0.250 RESID 426 (R): C 177.308 177.308 178.121 -0.813 RESID 426 (R): CA 56.195 56.195 58.357 -2.162 RESID 426 (R): CB 30.354 30.354 30.100 0.254 RESID 426 (R): H 8.092 8.092 7.771 0.321 RESID 427 (T): N 114.398 114.398 111.314 3.084 RESID 427 (T): HA 4.298 4.298 4.456 -0.158 RESID 427 (T): C 174.913 174.913 175.853 -0.940 RESID 427 (T): CA 62.673 62.673 64.663 -1.990 RESID 427 (T): CB 69.473 69.473 68.602 0.871 RESID 427 (T): H 8.319 8.319 7.819 0.500 RESID 428 (D): N 121.983 121.983 121.701 0.282 RESID 428 (D): HA 4.508 4.508 4.419 0.089 RESID 428 (D): C 176.956 176.956 177.536 -0.580 RESID 428 (D): CA 55.433 55.433 58.295 -2.862 RESID 428 (D): CB 40.746 40.746 40.484 0.262 RESID 428 (D): H 8.488 8.488 8.940 -0.452 RESID 429 (R): N 119.821 119.821 117.927 1.894 RESID 429 (R): HA 4.277 4.277 4.235 0.042 RESID 429 (R): C 177.078 177.078 178.686 -1.608 RESID 429 (R): CA 56.984 56.984 58.101 -1.117 RESID 429 (R): CB 30.224 30.224 30.476 -0.252 RESID 429 (R): H 8.088 8.088 7.627 0.461 RESID 430 (L): N 120.887 120.887 122.095 -1.208 RESID 430 (L): HA 4.176 4.176 4.208 -0.032 RESID 430 (L): C 177.732 177.732 178.834 -1.102 RESID 430 (L): CA 56.324 56.324 58.259 -1.935 RESID 430 (L): CB 42.262 42.262 41.948 0.314 RESID 430 (L): H 7.945 7.945 7.917 0.028 RESID 431 (E): N 119.799 119.799 118.774 1.025 RESID 431 (E): HA 4.082 4.082 3.926 0.156 RESID 431 (E): C 177.281 177.281 178.641 -1.360 RESID 431 (E): CA 58.011 58.011 59.592 -1.581 RESID 431 (E): CB 30.191 30.191 29.895 0.296 RESID 431 (E): H 8.268 8.268 8.646 -0.378 RESID 432 (H): N 118.048 118.048 115.456 2.592 RESID 432 (H): HA 4.584 4.584 4.398 0.186 RESID 432 (H): C 175.678 175.678 176.881 -1.203 RESID 432 (H): CA 56.571 56.571 58.426 -1.855 RESID 432 (H): CB 29.352 29.352 29.889 -0.537 RESID 432 (H): H 8.166 8.166 8.123 0.043 RESID 433 (L): N 122.228 122.228 117.517 4.711 RESID 433 (L): HA 4.176 4.176 4.258 -0.082 RESID 433 (L): C 177.904 177.904 178.994 -1.090 RESID 433 (L): CA 56.237 56.237 56.894 -0.657 RESID 433 (L): CB 42.305 42.305 42.373 -0.068 RESID 433 (L): H 8.072 8.072 7.748 0.324 RESID 434 (E): N 119.413 119.413 117.872 1.541 RESID 434 (E): HA 4.309 4.309 4.233 0.076 RESID 434 (E): C 176.560 176.560 176.968 -0.408 RESID 434 (E): CA 57.098 57.098 57.361 -0.263 RESID 434 (E): CB 30.301 30.301 28.752 1.549 RESID 434 (E): H 8.331 8.331 8.513 -0.182 RESID 435 (S): N 115.859 115.859 112.727 3.132 RESID 435 (S): HA 4.443 4.443 4.338 0.105 RESID 435 (S): C 173.630 173.630 174.809 -1.179 RESID 435 (S): CA 58.591 58.591 59.548 -0.957 RESID 435 (S): CB 64.066 64.066 63.367 0.699 RESID 435 (S): H 7.976 7.976 7.550 0.426 N HA C CA CB H RESID 336 (L): -1.248 -0.033 1.728 -1.263 1.765 -0.036 RESID 337 (L): ----- 0.523 -0.403 0.075 -1.497 ----- RESID 338 (W): -1.955 -0.482 -2.464 -0.007 0.176 0.234 RESID 339 (D): ----- -0.514 -0.307 0.203 1.672 ----- RESID 340 (Y): 0.287 -0.177 -0.374 0.801 0.982 0.080 RESID 341 (V): -3.755 -0.264 -0.319 1.615 0.755 0.295 RESID 342 (Y): -0.497 -0.245 0.824 0.548 0.795 -0.180 RESID 343 (Q): 0.029 -0.367 2.777 0.767 -0.577 0.550 RESID 344 (L): 2.749 -0.321 0.258 1.364 0.034 0.474 RESID 345 (L): -2.332 -0.388 0.060 -0.042 0.874 -0.759 RESID 346 (S): 2.046 -0.106 -2.028 -0.108 0.034 -0.243 RESID 347 (D): 0.169 0.090 -0.335 -0.650 -0.349 -0.063 RESID 348 (S): -1.770 -0.049 -0.072 1.397 -0.078 -0.217 RESID 349 (R): 2.011 0.134 1.353 0.496 0.308 -0.061 RESID 350 (Y): 0.012 0.194 1.712 1.861 -0.598 0.727 RESID 351 (E): -0.093 0.078 -1.037 0.754 0.782 -0.009 RESID 352 (N): -1.794 -0.079 -1.333 -0.726 -1.736 0.528 RESID 353 (F): -0.724 -0.015 0.542 1.842 0.511 0.856 RESID 354 (I): 1.998 0.072 -2.586 -0.907 -1.329 -0.105 RESID 355 (R): -0.262 0.104 1.017 -0.466 -0.130 -0.444 RESID 356 (W): -1.736 0.012 -0.350 0.166 0.995 0.172 RESID 357 (E): 1.602 0.257 0.150 -1.184 0.717 0.616 RESID 358 (D): -4.634 -0.150 0.386 -0.337 0.134 -0.569 RESID 359 (K): 3.285 0.310 1.365 0.464 0.651 0.537 RESID 360 (E): 4.032 -0.092 1.103 1.020 -0.182 -0.218 RESID 361 (S): 0.130 -0.130 -1.371 0.379 -0.102 -0.107 RESID 362 (K): -2.651 0.057 0.509 0.301 -0.109 -0.074 RESID 363 (I): -1.046 0.330 1.317 -0.720 0.440 -0.092 RESID 364 (F): 2.710 -0.146 -2.553 -0.326 1.131 0.403 RESID 365 (R): -1.474 0.367 1.129 -0.225 3.437 0.082 RESID 366 (I): -2.176 0.037 -1.533 0.471 -0.074 -0.325 RESID 367 (V): 0.843 -0.274 -0.204 -0.326 0.269 -0.602 RESID 368 (D): -2.495 0.198 -1.256 -0.958 -0.629 -0.766 RESID 369 (P): ----- -0.339 -0.353 0.530 -0.659 ----- RESID 370 (N): -1.310 0.107 0.961 0.269 -0.185 -0.342 RESID 371 (G): 3.404 ----- 0.373 1.642 ----- -0.404 RESID 372 (L): 0.565 -0.195 -0.901 0.875 0.795 1.179 RESID 373 (A): -1.558 0.226 0.060 0.083 -0.437 -0.646 RESID 374 (R): -1.140 0.043 1.110 0.139 0.239 -0.023 RESID 375 (L): 0.332 -0.175 1.184 0.474 0.189 0.368 RESID 376 (W): 0.371 0.449 -0.823 -0.299 0.610 -0.055 RESID 377 (G): -0.251 ----- 0.024 1.042 ----- -0.085 RESID 378 (N): 0.339 -0.068 0.971 0.480 -0.039 0.162 RESID 379 (H): 2.051 -0.163 -0.436 0.544 -0.499 0.074 RESID 380 (K): -1.213 -0.219 0.085 -1.734 -1.638 -0.202 RESID 381 (N): 3.213 -0.068 0.201 -0.054 0.452 0.006 RESID 382 (R): -0.609 -0.099 0.128 0.274 0.225 0.274 RESID 383 (T): -3.422 -0.029 -0.636 -1.711 0.451 -0.183 RESID 384 (N): -0.019 -0.073 0.329 0.121 -1.110 0.355 RESID 385 (M): -0.628 0.190 -0.329 -0.353 -1.309 0.390 RESID 386 (T): -4.909 0.029 0.506 -0.122 1.207 -0.702 RESID 387 (Y): 2.162 -0.126 0.285 1.460 -1.248 0.808 RESID 388 (E): 1.807 0.036 0.623 0.590 -0.190 0.791 RESID 389 (K): 2.221 -0.100 0.964 1.731 1.528 0.104 RESID 390 (M): 0.633 -0.090 0.349 0.641 0.979 0.563 RESID 391 (S): 0.158 -0.031 0.431 -0.305 -0.516 0.573 RESID 392 (R): 1.005 -0.006 0.731 1.044 0.842 -0.403 RESID 393 (A): 0.121 0.341 1.051 0.390 0.671 0.032 RESID 394 (L): -0.837 0.318 -0.590 0.608 0.279 -0.011 RESID 395 (R): -0.289 0.130 -0.030 0.647 0.604 -0.639 RESID 396 (H): -2.225 0.002 -0.194 -0.133 0.010 -0.139 RESID 397 (Y): -3.686 0.150 0.517 0.568 0.608 -0.406 RESID 398 (Y): 3.848 0.771 2.337 -1.812 -0.230 0.586 RESID 399 (K): 1.892 -0.023 0.319 -0.026 0.016 -0.357 RESID 400 (L): -1.566 -0.049 -0.283 0.305 2.182 -0.388 RESID 401 (N): 0.202 -0.021 -1.140 -0.387 0.157 0.420 RESID 402 (I): -3.912 0.038 1.176 0.805 0.495 -0.592 RESID 403 (I): 0.756 0.375 -0.389 -0.179 1.477 -0.108 RESID 404 (R): 1.677 0.253 1.024 -0.253 0.871 -0.363 RESID 405 (K): 3.724 -0.342 0.327 2.479 -0.796 0.161 RESID 406 (E): 2.151 -0.043 -0.627 0.307 1.782 -0.094 RESID 407 (P): ----- -0.051 0.766 0.347 1.138 ----- RESID 408 (G): -4.249 ----- -0.597 0.739 ----- 0.037 RESID 409 (Q): -3.822 0.215 -0.503 -1.239 1.827 -1.021 RESID 410 (R): 1.000 0.042 -1.450 -0.796 1.733 -0.301 RESID 411 (L): -1.258 -0.507 -2.192 1.265 -0.874 0.477 RESID 412 (L): -2.675 0.386 0.767 -0.389 2.467 -0.373 RESID 413 (F): -1.783 -0.059 -0.835 -0.376 1.658 -0.423 RESID 414 (R): -2.308 0.366 2.391 -0.114 2.396 0.294 RESID 415 (F): -2.949 0.317 0.003 -0.692 1.663 -0.573 RESID 416 (M): -2.559 0.414 -0.307 -2.427 -0.794 0.157 RESID 417 (K): 2.277 0.217 -0.296 -0.037 1.379 0.005 RESID 418 (T): -0.025 -0.610 0.201 0.882 -1.144 -0.141 RESID 419 (P): ----- -0.309 -1.393 -1.100 -0.041 ----- RESID 420 (D): -0.583 -0.146 0.691 -0.407 0.149 -0.683 RESID 421 (E): 1.198 -0.083 -0.158 -0.691 0.610 0.045 RESID 422 (I): 0.028 -0.124 0.255 -1.781 0.107 -0.436 RESID 423 (M): 3.045 -0.009 0.717 -0.275 0.390 0.013 RESID 424 (S): 1.609 -0.005 -0.210 0.575 0.874 0.229 RESID 425 (G): -0.525 ----- -1.197 0.286 ----- 0.101 RESID 426 (R): -1.438 0.250 -0.813 -2.162 0.254 0.321 RESID 427 (T): 3.084 -0.158 -0.940 -1.990 0.871 0.500 RESID 428 (D): 0.282 0.089 -0.580 -2.862 0.262 -0.452 RESID 429 (R): 1.894 0.042 -1.608 -1.117 -0.252 0.461 RESID 430 (L): -1.208 -0.032 -1.102 -1.935 0.314 0.028 RESID 431 (E): 1.025 0.156 -1.360 -1.581 0.296 -0.378 RESID 432 (H): 2.592 0.186 -1.203 -1.855 -0.537 0.043 RESID 433 (L): 4.711 -0.082 -1.090 -0.657 -0.068 0.324 RESID 434 (E): 1.541 0.076 -0.408 -0.263 1.549 -0.182 RESID 435 (S): 3.132 0.105 -1.179 -0.957 0.699 0.426 DATA CS_STAT_INFO N RMS: 2.158 ppm Count: 96 Average Difference: 0.042 +/- 2.169 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 105 Average Difference: -0.035 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.048 ppm Count: 101 Average Difference: 0.054 +/- 1.052 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 101 Average Difference: 0.024 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 97 Average Difference: -0.325 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 96 Average Difference: -0.005 +/- 0.425 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 125.983 -2.452 RESID 335 (R): HA 4.411 4.411 4.355 0.056 RESID 335 (R): C 176.473 176.473 175.947 0.526 RESID 335 (R): CA 56.571 56.571 54.955 1.616 RESID 335 (R): CB 31.352 31.352 31.437 -0.085 RESID 335 (R): H 9.347 9.347 8.952 0.395 RESID 336 (L): N 121.545 121.545 122.208 -0.663 RESID 336 (L): HA 4.293 4.293 4.230 0.063 RESID 336 (L): C 178.837 178.837 178.335 0.502 RESID 336 (L): CA 54.652 54.652 55.611 -0.959 RESID 336 (L): CB 43.365 43.365 41.688 1.677 RESID 336 (L): H 8.556 8.556 8.399 0.157 RESID 337 (L): HA 3.441 3.441 2.938 0.503 RESID 337 (L): C 177.908 177.908 178.257 -0.349 RESID 337 (L): CA 58.771 58.771 58.586 0.185 RESID 337 (L): CB 40.192 40.192 41.656 -1.464 RESID 338 (W): N 114.624 114.624 116.866 -2.242 RESID 338 (W): HA 3.785 3.785 4.254 -0.469 RESID 338 (W): C 175.318 175.318 177.826 -2.508 RESID 338 (W): CA 59.891 59.891 59.630 0.260 RESID 338 (W): CB 28.359 28.359 28.074 0.285 RESID 338 (W): H 7.515 7.515 7.243 0.272 RESID 339 (D): HA 3.813 3.813 4.507 -0.694 RESID 339 (D): C 177.355 177.355 177.861 -0.506 RESID 339 (D): CA 56.291 56.291 56.742 -0.451 RESID 339 (D): CB 41.591 41.591 40.075 1.516 RESID 340 (Y): N 120.906 120.906 120.832 0.074 RESID 340 (Y): HA 3.897 3.897 4.052 -0.155 RESID 340 (Y): C 177.011 177.011 177.584 -0.573 RESID 340 (Y): CA 61.913 61.913 60.953 0.960 RESID 340 (Y): CB 39.482 39.482 38.509 0.973 RESID 340 (Y): H 8.005 8.005 8.008 -0.003 RESID 341 (V): N 115.016 115.016 117.812 -2.796 RESID 341 (V): HA 2.992 2.992 3.151 -0.159 RESID 341 (V): C 176.751 176.751 176.965 -0.214 RESID 341 (V): CA 66.910 66.910 66.164 0.746 RESID 341 (V): CB 30.968 30.968 30.970 -0.002 RESID 341 (V): H 8.287 8.287 7.907 0.380 RESID 342 (Y): N 119.030 119.030 118.846 0.184 RESID 342 (Y): HA 3.641 3.641 3.929 -0.288 RESID 342 (Y): C 178.659 178.659 178.188 0.471 RESID 342 (Y): CA 63.010 63.010 62.207 0.803 RESID 342 (Y): CB 38.212 38.212 37.312 0.900 RESID 342 (Y): H 7.673 7.673 7.531 0.142 RESID 343 (Q): N 119.113 119.113 117.665 1.448 RESID 343 (Q): HA 3.828 3.828 4.009 -0.181 RESID 343 (Q): C 179.955 179.955 178.354 1.601 RESID 343 (Q): CA 58.871 58.871 58.720 0.151 RESID 343 (Q): CB 27.514 27.514 28.099 -0.585 RESID 343 (Q): H 8.161 8.161 7.579 0.582 RESID 344 (L): N 121.401 121.401 118.147 3.254 RESID 344 (L): HA 3.611 3.611 4.015 -0.404 RESID 344 (L): C 179.789 179.789 179.042 0.747 RESID 344 (L): CA 58.043 58.043 57.001 1.042 RESID 344 (L): CB 41.598 41.598 40.963 0.635 RESID 344 (L): H 7.825 7.825 7.308 0.517 RESID 345 (L): N 116.853 116.853 118.690 -1.837 RESID 345 (L): HA 3.504 3.504 3.870 -0.366 RESID 345 (L): C 178.149 178.149 179.159 -1.010 RESID 345 (L): CA 56.473 56.473 56.603 -0.130 RESID 345 (L): CB 41.322 41.322 40.892 0.430 RESID 345 (L): H 7.503 7.503 7.948 -0.445 RESID 346 (S): N 112.491 112.491 112.285 0.206 RESID 346 (S): HA 4.522 4.522 4.617 -0.095 RESID 346 (S): C 172.441 172.441 174.296 -1.855 RESID 346 (S): CA 58.859 58.859 60.082 -1.223 RESID 346 (S): CB 63.987 63.987 64.041 -0.054 RESID 346 (S): H 7.277 7.277 8.158 -0.881 RESID 347 (D): N 122.161 122.161 121.073 1.088 RESID 347 (D): HA 4.966 4.966 4.916 0.050 RESID 347 (D): C 175.692 175.692 176.633 -0.941 RESID 347 (D): CA 52.805 52.805 52.907 -0.102 RESID 347 (D): CB 43.392 43.392 43.116 0.276 RESID 347 (D): H 7.345 7.345 7.890 -0.545 RESID 348 (S): N 120.164 120.164 121.823 -1.659 RESID 348 (S): HA 4.356 4.356 4.338 0.018 RESID 348 (S): C 176.200 176.200 176.338 -0.138 RESID 348 (S): CA 61.207 61.207 60.789 0.418 RESID 348 (S): CB 63.226 63.226 63.451 -0.225 RESID 348 (S): H 8.686 8.686 8.921 -0.235 RESID 349 (R): N 122.701 122.701 121.137 1.564 RESID 349 (R): HA 4.105 4.105 3.891 0.214 RESID 349 (R): C 178.120 178.120 176.626 1.494 RESID 349 (R): CA 58.604 58.604 58.194 0.410 RESID 349 (R): CB 29.854 29.854 29.180 0.674 RESID 349 (R): H 8.597 8.597 7.712 0.885 RESID 350 (Y): N 116.257 116.257 115.046 1.211 RESID 350 (Y): HA 4.884 4.884 4.918 -0.034 RESID 350 (Y): C 176.977 176.977 176.321 0.656 RESID 350 (Y): CA 58.758 58.758 56.492 2.266 RESID 350 (Y): CB 37.602 37.602 38.797 -1.195 RESID 350 (Y): H 8.285 8.285 7.493 0.792 RESID 351 (E): N 120.807 120.807 121.632 -0.825 RESID 351 (E): HA 4.454 4.454 4.350 0.104 RESID 351 (E): C 176.277 176.277 177.534 -1.257 RESID 351 (E): CA 59.135 59.135 58.806 0.329 RESID 351 (E): CB 29.674 29.674 29.272 0.402 RESID 351 (E): H 7.527 7.527 7.916 -0.389 RESID 352 (N): N 114.501 114.501 116.674 -2.173 RESID 352 (N): HA 4.471 4.471 4.465 0.006 RESID 352 (N): C 174.426 174.426 175.788 -1.362 RESID 352 (N): CA 54.002 54.002 54.292 -0.290 RESID 352 (N): CB 36.943 36.943 37.577 -0.633 RESID 352 (N): H 8.647 8.647 8.208 0.439 RESID 353 (F): N 115.528 115.528 117.375 -1.847 RESID 353 (F): HA 4.751 4.751 4.803 -0.052 RESID 353 (F): C 176.374 176.374 175.529 0.845 RESID 353 (F): CA 59.617 59.617 58.290 1.327 RESID 353 (F): CB 41.431 41.431 41.513 -0.082 RESID 353 (F): H 8.578 8.578 7.780 0.798 RESID 354 (I): N 120.520 120.520 118.564 1.956 RESID 354 (I): HA 5.063 5.063 5.057 0.006 RESID 354 (I): C 170.331 170.331 172.945 -2.614 RESID 354 (I): CA 59.835 59.835 60.655 -0.820 RESID 354 (I): CB 40.605 40.605 41.796 -1.191 RESID 354 (I): H 8.436 8.436 8.391 0.045 RESID 355 (R): N 121.401 121.401 120.519 0.882 RESID 355 (R): HA 4.916 4.916 4.820 0.096 RESID 355 (R): C 175.099 175.099 174.186 0.913 RESID 355 (R): CA 54.461 54.461 54.922 -0.461 RESID 355 (R): CB 33.662 33.662 33.397 0.265 RESID 355 (R): H 8.668 8.668 8.760 -0.092 RESID 356 (W): N 122.022 122.022 123.511 -1.489 RESID 356 (W): HA 4.894 4.894 4.893 0.001 RESID 356 (W): C 176.606 176.606 176.975 -0.369 RESID 356 (W): CA 57.835 57.835 57.617 0.218 RESID 356 (W): CB 30.564 30.564 29.728 0.836 RESID 356 (W): H 9.149 9.149 9.028 0.121 RESID 357 (E): N 125.415 125.415 124.799 0.616 RESID 357 (E): HA 4.686 4.686 4.464 0.222 RESID 357 (E): C 176.709 176.709 176.201 0.508 RESID 357 (E): CA 56.939 56.939 58.022 -1.083 RESID 357 (E): CB 31.545 31.545 31.074 0.471 RESID 357 (E): H 9.524 9.524 8.920 0.604 RESID 358 (D): N 116.214 116.214 119.130 -2.916 RESID 358 (D): HA 4.759 4.759 4.846 -0.087 RESID 358 (D): C 176.124 176.124 175.443 0.681 RESID 358 (D): CA 53.481 53.481 53.868 -0.387 RESID 358 (D): CB 41.921 41.921 42.505 -0.584 RESID 358 (D): H 7.828 7.828 8.197 -0.369 RESID 359 (K): N 127.750 127.750 124.689 3.061 RESID 359 (K): HA 3.162 3.162 2.853 0.309 RESID 359 (K): C 178.683 178.683 177.345 1.338 RESID 359 (K): CA 60.173 60.173 58.841 1.332 RESID 359 (K): CB 32.728 32.728 32.055 0.673 RESID 359 (K): H 9.221 9.221 8.453 0.768 RESID 360 (E): N 119.608 119.608 115.364 4.244 RESID 360 (E): HA 3.923 3.923 4.113 -0.190 RESID 360 (E): C 178.598 178.598 177.781 0.817 RESID 360 (E): CA 59.512 59.512 57.612 1.900 RESID 360 (E): CB 29.188 29.188 28.922 0.266 RESID 360 (E): H 8.343 8.343 8.560 -0.217 RESID 361 (S): N 113.313 113.313 114.352 -1.039 RESID 361 (S): HA 4.485 4.485 4.448 0.037 RESID 361 (S): C 172.284 172.284 173.616 -1.332 RESID 361 (S): CA 58.745 58.745 58.289 0.456 RESID 361 (S): CB 63.728 63.728 63.417 0.311 RESID 361 (S): H 7.466 7.466 7.582 -0.116 RESID 362 (K): N 115.197 115.197 118.707 -3.510 RESID 362 (K): HA 3.894 3.894 3.864 0.030 RESID 362 (K): C 175.489 175.489 175.135 0.354 RESID 362 (K): CA 57.641 57.641 57.363 0.278 RESID 362 (K): CB 29.811 29.811 30.237 -0.426 RESID 362 (K): H 7.741 7.741 7.634 0.107 RESID 363 (I): N 118.359 118.359 119.182 -0.823 RESID 363 (I): HA 5.356 5.356 5.197 0.159 RESID 363 (I): C 177.019 177.019 175.527 1.492 RESID 363 (I): CA 60.455 60.455 60.802 -0.347 RESID 363 (I): CB 40.081 40.081 39.738 0.343 RESID 363 (I): H 8.268 8.268 8.442 -0.174 RESID 364 (F): N 128.287 128.287 125.398 2.889 RESID 364 (F): HA 5.576 5.576 5.742 -0.166 RESID 364 (F): C 170.447 170.447 172.918 -2.471 RESID 364 (F): CA 55.128 55.128 55.456 -0.328 RESID 364 (F): CB 44.010 44.010 43.081 0.929 RESID 364 (F): H 9.962 9.962 9.507 0.455 RESID 365 (R): N 120.900 120.900 121.779 -0.879 RESID 365 (R): HA 5.486 5.486 5.145 0.341 RESID 365 (R): C 176.462 176.462 175.582 0.880 RESID 365 (R): CA 53.609 53.609 53.726 -0.117 RESID 365 (R): CB 36.518 36.518 33.017 3.501 RESID 365 (R): H 9.427 9.427 9.312 0.115 RESID 366 (I): N 125.534 125.534 128.745 -3.211 RESID 366 (I): HA 4.209 4.209 4.168 0.041 RESID 366 (I): C 173.899 173.899 174.969 -1.070 RESID 366 (I): CA 63.033 63.033 63.139 -0.106 RESID 366 (I): CB 37.889 37.889 37.541 0.348 RESID 366 (I): H 8.643 8.643 9.140 -0.497 RESID 367 (V): N 129.194 129.194 126.193 3.001 RESID 367 (V): HA 3.679 3.679 4.047 -0.368 RESID 367 (V): C 175.919 175.919 176.027 -0.108 RESID 367 (V): CA 64.068 64.068 64.336 -0.268 RESID 367 (V): CB 32.884 32.884 32.388 0.496 RESID 367 (V): H 7.841 7.841 8.403 -0.562 RESID 368 (D): N 114.969 114.969 118.268 -3.299 RESID 368 (D): HA 5.222 5.222 5.068 0.154 RESID 368 (D): C 173.227 173.227 174.557 -1.330 RESID 368 (D): CA 50.238 50.238 50.953 -0.716 RESID 368 (D): CB 42.181 42.181 42.143 0.038 RESID 368 (D): H 7.316 7.316 8.107 -0.791 RESID 369 (P): HA 3.809 3.809 4.050 -0.240 RESID 369 (P): C 177.958 177.958 178.474 -0.516 RESID 369 (P): CA 65.612 65.612 64.869 0.743 RESID 369 (P): CB 31.068 31.068 31.843 -0.775 RESID 370 (N): N 115.480 115.480 117.500 -2.020 RESID 370 (N): HA 4.604 4.604 4.485 0.119 RESID 370 (N): C 178.566 178.566 177.682 0.884 RESID 370 (N): CA 56.471 56.471 56.528 -0.056 RESID 370 (N): CB 38.068 38.068 38.325 -0.257 RESID 370 (N): H 8.094 8.094 8.132 -0.038 RESID 371 (G): N 111.371 111.371 107.776 3.595 RESID 371 (G): C 176.018 176.018 175.672 0.346 RESID 371 (G): CA 47.862 47.862 46.243 1.619 RESID 371 (G): H 8.632 8.632 8.535 0.097 RESID 372 (L): N 122.901 122.901 122.659 0.242 RESID 372 (L): HA 4.035 4.035 4.083 -0.048 RESID 372 (L): C 177.704 177.704 178.308 -0.604 RESID 372 (L): CA 57.913 57.913 56.699 1.214 RESID 372 (L): CB 42.136 42.136 41.287 0.849 RESID 372 (L): H 8.876 8.876 7.978 0.898 RESID 373 (A): N 120.103 120.103 121.795 -1.692 RESID 373 (A): HA 4.462 4.462 4.238 0.224 RESID 373 (A): C 179.091 179.091 179.038 0.053 RESID 373 (A): CA 55.441 55.441 55.356 0.085 RESID 373 (A): CB 18.098 18.098 18.531 -0.433 RESID 373 (A): H 8.062 8.062 8.659 -0.597 RESID 374 (R): N 118.071 118.071 118.938 -0.867 RESID 374 (R): HA 4.117 4.117 4.070 0.047 RESID 374 (R): C 179.414 179.414 178.334 1.080 RESID 374 (R): CA 59.297 59.297 59.107 0.190 RESID 374 (R): CB 30.069 30.069 29.849 0.220 RESID 374 (R): H 7.725 7.725 7.675 0.050 RESID 375 (L): N 121.601 121.601 121.489 0.112 RESID 375 (L): HA 4.015 4.015 4.192 -0.177 RESID 375 (L): C 180.087 180.087 178.804 1.283 RESID 375 (L): CA 58.553 58.553 58.144 0.409 RESID 375 (L): CB 41.495 41.495 41.362 0.133 RESID 375 (L): H 7.877 7.877 7.519 0.358 RESID 376 (W): N 121.543 121.543 121.189 0.354 RESID 376 (W): HA 4.333 4.333 3.885 0.448 RESID 376 (W): C 177.572 177.572 178.397 -0.825 RESID 376 (W): CA 59.091 59.091 59.405 -0.314 RESID 376 (W): CB 30.305 30.305 29.644 0.661 RESID 376 (W): H 8.615 8.615 8.693 -0.078 RESID 377 (G): N 105.532 105.532 105.521 0.011 RESID 377 (G): C 176.057 176.057 175.987 0.070 RESID 377 (G): CA 48.035 48.035 46.974 1.061 RESID 377 (G): H 8.877 8.877 8.903 -0.026 RESID 378 (N): N 119.996 119.996 120.721 -0.725 RESID 378 (N): HA 4.403 4.403 4.410 -0.007 RESID 378 (N): C 178.112 178.112 177.536 0.576 RESID 378 (N): CA 56.229 56.229 55.841 0.388 RESID 378 (N): CB 38.272 38.272 38.317 -0.045 RESID 378 (N): H 8.176 8.176 7.839 0.337 RESID 379 (H): N 121.459 121.459 119.125 2.334 RESID 379 (H): HA 4.129 4.129 4.230 -0.101 RESID 379 (H): C 175.858 175.858 176.066 -0.208 RESID 379 (H): CA 59.234 59.234 58.634 0.600 RESID 379 (H): CB 29.473 29.473 29.630 -0.157 RESID 379 (H): H 8.138 8.138 8.040 0.098 RESID 380 (K): N 115.130 115.130 115.503 -0.373 RESID 380 (K): HA 3.797 3.797 3.996 -0.199 RESID 380 (K): C 175.468 175.468 175.453 0.015 RESID 380 (K): CA 54.085 54.085 55.718 -1.633 RESID 380 (K): CB 30.887 30.887 32.706 -1.819 RESID 380 (K): H 7.552 7.552 7.399 0.153 RESID 381 (N): N 116.632 116.632 115.880 0.752 RESID 381 (N): HA 4.264 4.264 4.263 0.001 RESID 381 (N): C 174.332 174.332 173.727 0.605 RESID 381 (N): CA 54.189 54.189 54.020 0.169 RESID 381 (N): CB 37.343 37.343 37.793 -0.450 RESID 381 (N): H 7.715 7.715 7.681 0.034 RESID 382 (R): N 117.701 117.701 118.579 -0.878 RESID 382 (R): HA 4.583 4.583 4.663 -0.080 RESID 382 (R): C 176.172 176.172 175.989 0.183 RESID 382 (R): CA 54.167 54.167 53.939 0.228 RESID 382 (R): CB 31.882 31.882 31.255 0.627 RESID 382 (R): H 8.465 8.465 8.224 0.241 RESID 383 (T): N 114.338 114.338 117.976 -3.638 RESID 383 (T): HA 4.208 4.208 4.139 0.069 RESID 383 (T): C 174.496 174.496 175.613 -1.117 RESID 383 (T): CA 62.345 62.345 64.814 -2.469 RESID 383 (T): CB 69.699 69.699 68.963 0.736 RESID 383 (T): H 8.274 8.274 8.646 -0.372 RESID 384 (N): N 119.031 119.031 120.064 -1.033 RESID 384 (N): HA 4.607 4.607 4.757 -0.150 RESID 384 (N): C 174.829 174.829 173.767 1.062 RESID 384 (N): CA 53.155 53.155 52.850 0.305 RESID 384 (N): CB 37.871 37.871 37.496 0.375 RESID 384 (N): H 8.457 8.457 8.441 0.016 RESID 385 (M): N 119.922 119.922 121.146 -1.224 RESID 385 (M): HA 4.558 4.558 4.581 -0.023 RESID 385 (M): C 174.921 174.921 174.463 0.458 RESID 385 (M): CA 55.271 55.271 54.602 0.669 RESID 385 (M): CB 30.991 30.991 34.357 -3.366 RESID 385 (M): H 8.073 8.073 7.465 0.608 RESID 386 (T): N 113.771 113.771 116.794 -3.023 RESID 386 (T): HA 4.693 4.693 4.652 0.041 RESID 386 (T): C 175.459 175.459 174.449 1.010 RESID 386 (T): CA 59.043 59.043 59.621 -0.578 RESID 386 (T): CB 72.393 72.393 72.195 0.198 RESID 386 (T): H 7.076 7.076 8.288 -1.212 RESID 387 (Y): N 123.521 123.521 122.419 1.102 RESID 387 (Y): HA 4.127 4.127 4.215 -0.088 RESID 387 (Y): C 177.432 177.432 177.251 0.181 RESID 387 (Y): CA 62.527 62.527 61.517 1.010 RESID 387 (Y): CB 37.289 37.289 38.768 -1.479 RESID 387 (Y): H 9.726 9.726 8.929 0.797 RESID 388 (E): N 121.083 121.083 120.023 1.060 RESID 388 (E): HA 3.825 3.825 3.851 -0.026 RESID 388 (E): C 179.225 179.225 178.752 0.473 RESID 388 (E): CA 60.476 60.476 60.148 0.328 RESID 388 (E): CB 29.087 29.087 28.845 0.242 RESID 388 (E): H 8.843 8.843 8.785 0.058 RESID 389 (K): N 119.209 119.209 119.206 0.003 RESID 389 (K): HA 3.971 3.971 3.947 0.024 RESID 389 (K): C 179.944 179.944 179.015 0.929 RESID 389 (K): CA 59.897 59.897 59.117 0.780 RESID 389 (K): CB 33.359 33.359 32.027 1.332 RESID 389 (K): H 7.605 7.605 7.526 0.079 RESID 390 (M): N 122.401 122.401 120.151 2.250 RESID 390 (M): HA 3.944 3.944 3.854 0.090 RESID 390 (M): C 177.716 177.716 177.434 0.282 RESID 390 (M): CA 59.547 59.547 59.204 0.343 RESID 390 (M): CB 33.315 33.315 32.172 1.143 RESID 390 (M): H 8.229 8.229 7.583 0.646 RESID 391 (S): N 114.652 114.652 114.744 -0.092 RESID 391 (S): HA 3.771 3.771 3.773 -0.002 RESID 391 (S): C 176.449 176.449 176.309 0.140 RESID 391 (S): CA 61.554 61.554 61.508 0.046 RESID 391 (S): CB 62.278 62.278 62.746 -0.468 RESID 391 (S): H 8.829 8.829 8.205 0.624 RESID 392 (R): N 122.213 122.213 120.798 1.415 RESID 392 (R): HA 3.945 3.945 3.802 0.143 RESID 392 (R): C 178.600 178.600 178.430 0.170 RESID 392 (R): CA 59.571 59.571 58.752 0.819 RESID 392 (R): CB 29.914 29.914 29.506 0.408 RESID 392 (R): H 7.413 7.413 8.076 -0.663 RESID 393 (A): N 122.327 122.327 122.447 -0.120 RESID 393 (A): HA 4.157 4.157 3.755 0.402 RESID 393 (A): C 180.147 180.147 179.335 0.812 RESID 393 (A): CA 54.749 54.749 54.666 0.083 RESID 393 (A): CB 18.529 18.529 17.721 0.808 RESID 393 (A): H 7.256 7.256 7.653 -0.397 RESID 394 (L): N 117.582 117.582 118.070 -0.488 RESID 394 (L): HA 3.769 3.769 3.419 0.350 RESID 394 (L): C 178.139 178.139 178.792 -0.653 RESID 394 (L): CA 58.012 58.012 57.331 0.681 RESID 394 (L): CB 41.396 41.396 41.067 0.329 RESID 394 (L): H 7.768 7.768 8.085 -0.317 RESID 395 (R): N 116.204 116.204 117.067 -0.863 RESID 395 (R): HA 3.445 3.445 3.323 0.122 RESID 395 (R): C 179.423 179.423 179.505 -0.082 RESID 395 (R): CA 58.829 58.829 58.179 0.650 RESID 395 (R): CB 29.776 29.776 29.052 0.724 RESID 395 (R): H 7.595 7.595 8.106 -0.511 RESID 396 (H): N 118.573 118.573 120.960 -2.387 RESID 396 (H): HA 4.401 4.401 4.349 0.052 RESID 396 (H): C 177.218 177.218 177.533 -0.315 RESID 396 (H): CA 58.821 58.821 59.207 -0.386 RESID 396 (H): CB 29.753 29.753 29.671 0.082 RESID 396 (H): H 7.362 7.362 8.020 -0.658 RESID 397 (Y): N 115.773 115.773 119.099 -3.326 RESID 397 (Y): HA 4.259 4.259 4.102 0.157 RESID 397 (Y): C 178.802 178.802 178.250 0.552 RESID 397 (Y): CA 60.329 60.329 59.687 0.642 RESID 397 (Y): CB 37.379 37.379 36.719 0.660 RESID 397 (Y): H 7.568 7.568 8.018 -0.450 RESID 398 (Y): N 121.825 121.825 118.323 3.502 RESID 398 (Y): HA 5.413 5.413 4.670 0.743 RESID 398 (Y): C 181.169 181.169 178.790 2.379 RESID 398 (Y): CA 57.775 57.775 59.632 -1.857 RESID 398 (Y): CB 36.972 36.972 37.158 -0.186 RESID 398 (Y): H 8.116 8.116 7.349 0.767 RESID 399 (K): N 120.934 120.934 118.507 2.427 RESID 399 (K): HA 4.127 4.127 4.125 0.002 RESID 399 (K): C 177.928 177.928 178.015 -0.087 RESID 399 (K): CA 58.912 58.912 59.011 -0.099 RESID 399 (K): CB 32.188 32.188 31.946 0.242 RESID 399 (K): H 7.771 7.771 8.238 -0.467 RESID 400 (L): N 116.022 116.022 117.006 -0.984 RESID 400 (L): HA 4.291 4.291 4.321 -0.030 RESID 400 (L): C 175.827 175.827 176.210 -0.383 RESID 400 (L): CA 54.675 54.675 54.462 0.213 RESID 400 (L): CB 43.081 43.081 41.171 1.910 RESID 400 (L): H 7.144 7.144 7.542 -0.398 RESID 401 (N): N 115.201 115.201 115.594 -0.393 RESID 401 (N): HA 4.352 4.352 4.393 -0.041 RESID 401 (N): C 173.517 173.517 174.731 -1.214 RESID 401 (N): CA 54.602 54.602 54.715 -0.113 RESID 401 (N): CB 37.381 37.381 37.119 0.262 RESID 401 (N): H 8.047 8.047 7.781 0.266 RESID 402 (I): N 113.907 113.907 117.154 -3.247 RESID 402 (I): HA 4.059 4.059 4.005 0.054 RESID 402 (I): C 176.279 176.279 175.339 0.940 RESID 402 (I): CA 63.797 63.797 63.102 0.695 RESID 402 (I): CB 40.395 40.395 39.595 0.800 RESID 402 (I): H 7.986 7.986 8.604 -0.618 RESID 403 (I): N 116.766 116.766 115.577 1.189 RESID 403 (I): HA 5.042 5.042 4.684 0.358 RESID 403 (I): C 173.945 173.945 174.294 -0.349 RESID 403 (I): CA 59.247 59.247 59.330 -0.083 RESID 403 (I): CB 43.414 43.414 42.042 1.372 RESID 403 (I): H 7.042 7.042 7.212 -0.170 RESID 404 (R): N 123.256 123.256 120.379 2.877 RESID 404 (R): HA 4.751 4.751 4.408 0.343 RESID 404 (R): C 174.757 174.757 173.672 1.085 RESID 404 (R): CA 54.274 54.274 54.612 -0.338 RESID 404 (R): CB 34.492 34.492 33.484 1.008 RESID 404 (R): H 8.931 8.931 9.160 -0.229 RESID 405 (K): N 125.627 125.627 121.259 4.368 RESID 405 (K): HA 4.076 4.076 4.470 -0.394 RESID 405 (K): C 176.481 176.481 176.001 0.480 RESID 405 (K): CA 56.446 56.446 53.900 2.546 RESID 405 (K): CB 32.758 32.758 33.864 -1.107 RESID 405 (K): H 8.294 8.294 8.099 0.195 RESID 406 (E): N 128.187 128.187 125.719 2.468 RESID 406 (E): HA 4.447 4.447 4.552 -0.105 RESID 406 (E): C 174.401 174.401 174.960 -0.559 RESID 406 (E): CA 53.751 53.751 53.240 0.511 RESID 406 (E): CB 29.951 29.951 28.256 1.694 RESID 406 (E): H 8.016 8.016 8.058 -0.042 RESID 407 (P): HA 4.288 4.288 4.343 -0.055 RESID 407 (P): C 177.654 177.654 176.844 0.810 RESID 407 (P): CA 63.433 63.433 63.099 0.334 RESID 407 (P): CB 32.152 32.152 31.055 1.097 RESID 408 (G): N 109.679 109.679 113.970 -4.291 RESID 408 (G): C 173.976 173.976 174.503 -0.527 RESID 408 (G): CA 45.539 45.539 44.766 0.773 RESID 408 (G): H 8.514 8.514 8.499 0.015 RESID 409 (Q): N 116.897 116.897 120.688 -3.791 RESID 409 (Q): HA 4.489 4.489 4.372 0.117 RESID 409 (Q): C 175.371 175.371 175.819 -0.448 RESID 409 (Q): CA 54.472 54.472 55.356 -0.884 RESID 409 (Q): CB 31.301 31.301 29.420 1.881 RESID 409 (Q): H 7.572 7.572 8.783 -1.211 RESID 410 (R): N 120.458 120.458 118.921 1.537 RESID 410 (R): HA 4.275 4.275 4.219 0.056 RESID 410 (R): C 176.227 176.227 177.409 -1.182 RESID 410 (R): CA 56.891 56.891 57.858 -0.967 RESID 410 (R): CB 31.475 31.475 29.950 1.525 RESID 410 (R): H 8.254 8.254 8.484 -0.230 RESID 411 (L): N 119.424 119.424 120.375 -0.951 RESID 411 (L): HA 4.048 4.048 4.535 -0.487 RESID 411 (L): C 173.277 173.277 175.343 -2.066 RESID 411 (L): CA 55.111 55.111 53.648 1.464 RESID 411 (L): CB 40.298 40.298 41.514 -1.216 RESID 411 (L): H 8.467 8.467 7.926 0.541 RESID 412 (L): N 119.126 119.126 122.019 -2.893 RESID 412 (L): HA 5.036 5.036 4.794 0.242 RESID 412 (L): C 175.323 175.323 174.683 0.640 RESID 412 (L): CA 53.175 53.175 53.606 -0.431 RESID 412 (L): CB 45.482 45.482 42.849 2.633 RESID 412 (L): H 6.769 6.769 7.153 -0.384 RESID 413 (F): N 122.107 122.107 123.862 -1.755 RESID 413 (F): HA 4.848 4.848 4.897 -0.049 RESID 413 (F): C 172.764 172.764 173.603 -0.839 RESID 413 (F): CA 55.848 55.848 56.185 -0.337 RESID 413 (F): CB 44.675 44.675 43.044 1.631 RESID 413 (F): H 8.648 8.648 8.989 -0.341 RESID 414 (R): N 119.466 119.466 121.936 -2.470 RESID 414 (R): HA 5.578 5.578 5.436 0.142 RESID 414 (R): C 177.476 177.476 175.347 2.129 RESID 414 (R): CA 54.198 54.198 54.214 -0.016 RESID 414 (R): CB 36.128 36.128 33.621 2.507 RESID 414 (R): H 9.117 9.117 8.692 0.425 RESID 415 (F): N 124.357 124.357 128.241 -3.884 RESID 415 (F): HA 5.037 5.037 4.764 0.273 RESID 415 (F): C 176.084 176.084 176.334 -0.250 RESID 415 (F): CA 59.719 59.719 59.896 -0.177 RESID 415 (F): CB 40.812 40.812 39.302 1.510 RESID 415 (F): H 8.984 8.984 9.728 -0.744 RESID 416 (M): N 121.301 121.301 124.021 -2.720 RESID 416 (M): HA 4.670 4.670 4.251 0.419 RESID 416 (M): C 176.543 176.543 176.576 -0.033 RESID 416 (M): CA 54.863 54.863 57.270 -2.408 RESID 416 (M): CB 31.711 31.711 32.303 -0.593 RESID 416 (M): H 8.671 8.671 8.875 -0.204 RESID 417 (K): N 117.759 117.759 116.481 1.278 RESID 417 (K): HA 4.856 4.856 4.652 0.204 RESID 417 (K): C 175.445 175.445 174.944 0.501 RESID 417 (K): CA 54.550 54.550 54.579 -0.029 RESID 417 (K): CB 37.828 37.828 36.570 1.258 RESID 417 (K): H 7.656 7.656 7.764 -0.108 RESID 418 (T): N 112.506 112.506 110.756 1.750 RESID 418 (T): HA 4.372 4.372 5.029 -0.657 RESID 418 (T): C 173.594 173.594 173.573 0.021 RESID 418 (T): CA 59.640 59.640 58.583 1.057 RESID 418 (T): CB 68.065 68.065 69.323 -1.258 RESID 418 (T): H 8.685 8.685 7.986 0.699 RESID 419 (P): HA 3.748 3.748 3.975 -0.227 RESID 419 (P): C 177.219 177.219 178.726 -1.507 RESID 419 (P): CA 65.592 65.592 66.237 -0.645 RESID 419 (P): CB 31.739 31.739 31.891 -0.152 RESID 420 (D): N 114.631 114.631 115.519 -0.888 RESID 420 (D): HA 4.265 4.265 4.429 -0.164 RESID 420 (D): C 177.962 177.962 177.805 0.157 RESID 420 (D): CA 56.371 56.371 56.957 -0.586 RESID 420 (D): CB 40.662 40.662 40.713 -0.051 RESID 420 (D): H 7.962 7.962 8.553 -0.591 RESID 421 (E): N 119.501 119.501 118.631 0.870 RESID 421 (E): HA 4.043 4.043 4.135 -0.092 RESID 421 (E): C 178.599 178.599 178.754 -0.155 RESID 421 (E): CA 58.113 58.113 58.490 -0.378 RESID 421 (E): CB 30.721 30.721 29.904 0.817 RESID 421 (E): H 7.661 7.661 7.865 -0.204 RESID 422 (I): N 120.594 120.594 120.474 0.120 RESID 422 (I): HA 3.641 3.641 3.764 -0.123 RESID 422 (I): C 177.752 177.752 177.773 -0.021 RESID 422 (I): CA 62.931 62.931 64.697 -1.766 RESID 422 (I): CB 38.185 38.185 37.861 0.325 RESID 422 (I): H 7.861 7.861 8.155 -0.294 RESID 423 (M): N 119.187 119.187 116.274 2.913 RESID 423 (M): HA 4.391 4.391 4.420 -0.029 RESID 423 (M): C 176.982 176.982 176.391 0.591 RESID 423 (M): CA 56.491 56.491 56.677 -0.186 RESID 423 (M): CB 32.584 32.584 32.150 0.434 RESID 423 (M): H 8.158 8.158 8.191 -0.033 RESID 424 (S): N 114.933 114.933 113.411 1.522 RESID 424 (S): HA 4.394 4.394 4.368 0.026 RESID 424 (S): C 175.238 175.238 175.493 -0.255 RESID 424 (S): CA 59.423 59.423 59.060 0.363 RESID 424 (S): CB 63.695 63.695 62.978 0.717 RESID 424 (S): H 7.854 7.854 7.646 0.208 RESID 425 (G): N 110.045 110.045 110.218 -0.173 RESID 425 (G): C 174.194 174.194 175.704 -1.510 RESID 425 (G): CA 45.432 45.432 45.118 0.314 RESID 425 (G): H 8.061 8.061 7.851 0.210 RESID 426 (R): N 119.987 119.987 121.505 -1.518 RESID 426 (R): HA 4.475 4.475 4.110 0.365 RESID 426 (R): C 177.308 177.308 178.028 -0.720 RESID 426 (R): CA 56.195 56.195 58.372 -2.177 RESID 426 (R): CB 30.354 30.354 30.125 0.229 RESID 426 (R): H 8.092 8.092 7.767 0.325 RESID 427 (T): N 114.398 114.398 113.781 0.617 RESID 427 (T): HA 4.298 4.298 4.509 -0.211 RESID 427 (T): C 174.913 174.913 174.798 0.115 RESID 427 (T): CA 62.673 62.673 62.073 0.600 RESID 427 (T): CB 69.473 69.473 68.592 0.881 RESID 427 (T): H 8.319 8.319 7.703 0.616 RESID 428 (D): N 121.983 121.983 122.264 -0.281 RESID 428 (D): HA 4.508 4.508 4.854 -0.346 RESID 428 (D): C 176.956 176.956 177.247 -0.291 RESID 428 (D): CA 55.433 55.433 56.672 -1.239 RESID 428 (D): CB 40.746 40.746 41.074 -0.328 RESID 428 (D): H 8.488 8.488 8.740 -0.252 RESID 429 (R): N 119.821 119.821 117.649 2.172 RESID 429 (R): HA 4.277 4.277 4.224 0.053 RESID 429 (R): C 177.078 177.078 178.843 -1.765 RESID 429 (R): CA 56.984 56.984 59.017 -2.033 RESID 429 (R): CB 30.224 30.224 30.378 -0.154 RESID 429 (R): H 8.088 8.088 7.803 0.285 RESID 430 (L): N 120.887 120.887 120.901 -0.014 RESID 430 (L): HA 4.176 4.176 4.211 -0.035 RESID 430 (L): C 177.732 177.732 178.541 -0.809 RESID 430 (L): CA 56.324 56.324 57.910 -1.586 RESID 430 (L): CB 42.262 42.262 41.907 0.355 RESID 430 (L): H 7.945 7.945 8.143 -0.198 RESID 431 (E): N 119.799 119.799 117.205 2.594 RESID 431 (E): HA 4.082 4.082 3.952 0.130 RESID 431 (E): C 177.281 177.281 178.437 -1.156 RESID 431 (E): CA 58.011 58.011 59.074 -1.063 RESID 431 (E): CB 30.191 30.191 29.212 0.979 RESID 431 (E): H 8.268 8.268 8.139 0.129 RESID 432 (H): N 118.048 118.048 114.836 3.212 RESID 432 (H): HA 4.584 4.584 4.599 -0.015 RESID 432 (H): C 175.678 175.678 176.745 -1.067 RESID 432 (H): CA 56.571 56.571 58.132 -1.561 RESID 432 (H): CB 29.352 29.352 31.176 -1.824 RESID 432 (H): H 8.166 8.166 7.982 0.184 RESID 433 (L): N 122.228 122.228 116.642 5.586 RESID 433 (L): HA 4.176 4.176 4.609 -0.433 RESID 433 (L): C 177.904 177.904 179.036 -1.132 RESID 433 (L): CA 56.237 56.237 57.133 -0.896 RESID 433 (L): CB 42.305 42.305 42.339 -0.034 RESID 433 (L): H 8.072 8.072 7.497 0.575 RESID 434 (E): N 119.413 119.413 120.178 -0.765 RESID 434 (E): HA 4.309 4.309 4.175 0.134 RESID 434 (E): C 176.560 176.560 178.671 -2.111 RESID 434 (E): CA 57.098 57.098 58.546 -1.448 RESID 434 (E): CB 30.301 30.301 29.366 0.935 RESID 434 (E): H 8.331 8.331 8.656 -0.325 RESID 435 (S): N 115.859 115.859 112.730 3.129 RESID 435 (S): HA 4.443 4.443 4.162 0.281 RESID 435 (S): C 173.630 173.630 174.723 -1.093 RESID 435 (S): CA 58.591 58.591 60.358 -1.767 RESID 435 (S): CB 64.066 64.066 63.056 1.010 RESID 435 (S): H 7.976 7.976 8.524 -0.548 N HA C CA CB H RESID 336 (L): -0.663 0.063 0.502 -0.959 1.677 0.157 RESID 337 (L): ----- 0.503 -0.349 0.185 -1.464 ----- RESID 338 (W): -2.242 -0.469 -2.508 0.260 0.285 0.272 RESID 339 (D): ----- -0.694 -0.506 -0.451 1.516 ----- RESID 340 (Y): 0.074 -0.155 -0.573 0.960 0.973 -0.003 RESID 341 (V): -2.796 -0.159 -0.214 0.746 -0.002 0.380 RESID 342 (Y): 0.184 -0.288 0.471 0.803 0.900 0.142 RESID 343 (Q): 1.448 -0.181 1.601 0.151 -0.585 0.582 RESID 344 (L): 3.254 -0.404 0.747 1.042 0.635 0.517 RESID 345 (L): -1.837 -0.366 -1.010 -0.130 0.430 -0.445 RESID 346 (S): 0.206 -0.095 -1.855 -1.223 -0.054 -0.881 RESID 347 (D): 1.088 0.050 -0.941 -0.102 0.276 -0.545 RESID 348 (S): -1.659 0.018 -0.138 0.418 -0.225 -0.235 RESID 349 (R): 1.564 0.214 1.494 0.410 0.674 0.885 RESID 350 (Y): 1.211 -0.034 0.656 2.266 -1.195 0.792 RESID 351 (E): -0.825 0.104 -1.257 0.329 0.402 -0.389 RESID 352 (N): -2.173 0.006 -1.362 -0.290 -0.633 0.439 RESID 353 (F): -1.847 -0.052 0.845 1.327 -0.082 0.798 RESID 354 (I): 1.956 0.006 -2.614 -0.820 -1.191 0.045 RESID 355 (R): 0.882 0.096 0.913 -0.461 0.265 -0.092 RESID 356 (W): -1.489 0.001 -0.369 0.218 0.836 0.121 RESID 357 (E): 0.616 0.222 0.508 -1.083 0.471 0.604 RESID 358 (D): -2.916 -0.087 0.681 -0.387 -0.584 -0.369 RESID 359 (K): 3.061 0.309 1.338 1.332 0.673 0.768 RESID 360 (E): 4.244 -0.190 0.817 1.900 0.266 -0.217 RESID 361 (S): -1.039 0.037 -1.332 0.456 0.311 -0.116 RESID 362 (K): -3.510 0.030 0.354 0.278 -0.426 0.107 RESID 363 (I): -0.823 0.159 1.492 -0.347 0.343 -0.174 RESID 364 (F): 2.889 -0.166 -2.471 -0.328 0.929 0.455 RESID 365 (R): -0.879 0.341 0.880 -0.117 3.501 0.115 RESID 366 (I): -3.211 0.041 -1.070 -0.106 0.348 -0.497 RESID 367 (V): 3.001 -0.368 -0.108 -0.268 0.496 -0.562 RESID 368 (D): -3.299 0.154 -1.330 -0.716 0.038 -0.791 RESID 369 (P): ----- -0.240 -0.516 0.743 -0.775 ----- RESID 370 (N): -2.020 0.119 0.884 -0.056 -0.257 -0.038 RESID 371 (G): 3.595 ----- 0.346 1.619 ----- 0.097 RESID 372 (L): 0.242 -0.048 -0.604 1.214 0.849 0.898 RESID 373 (A): -1.692 0.224 0.053 0.085 -0.433 -0.597 RESID 374 (R): -0.867 0.047 1.080 0.190 0.220 0.050 RESID 375 (L): 0.112 -0.177 1.283 0.409 0.133 0.358 RESID 376 (W): 0.354 0.448 -0.825 -0.314 0.661 -0.078 RESID 377 (G): 0.011 ----- 0.070 1.061 ----- -0.026 RESID 378 (N): -0.725 -0.007 0.576 0.388 -0.045 0.337 RESID 379 (H): 2.334 -0.101 -0.208 0.600 -0.157 0.098 RESID 380 (K): -0.373 -0.199 0.015 -1.633 -1.819 0.153 RESID 381 (N): 0.752 0.001 0.605 0.169 -0.450 0.034 RESID 382 (R): -0.878 -0.080 0.183 0.228 0.627 0.241 RESID 383 (T): -3.638 0.069 -1.117 -2.469 0.736 -0.372 RESID 384 (N): -1.033 -0.150 1.062 0.305 0.375 0.016 RESID 385 (M): -1.224 -0.023 0.458 0.669 -3.366 0.608 RESID 386 (T): -3.023 0.041 1.010 -0.578 0.198 -1.212 RESID 387 (Y): 1.102 -0.088 0.181 1.010 -1.479 0.797 RESID 388 (E): 1.060 -0.026 0.473 0.328 0.242 0.058 RESID 389 (K): 0.003 0.024 0.929 0.780 1.332 0.079 RESID 390 (M): 2.250 0.090 0.282 0.343 1.143 0.646 RESID 391 (S): -0.092 -0.002 0.140 0.046 -0.468 0.624 RESID 392 (R): 1.415 0.143 0.170 0.819 0.408 -0.663 RESID 393 (A): -0.120 0.402 0.812 0.083 0.808 -0.397 RESID 394 (L): -0.488 0.350 -0.653 0.681 0.329 -0.317 RESID 395 (R): -0.863 0.122 -0.082 0.650 0.724 -0.511 RESID 396 (H): -2.387 0.052 -0.315 -0.386 0.082 -0.658 RESID 397 (Y): -3.326 0.157 0.552 0.642 0.660 -0.450 RESID 398 (Y): 3.502 0.743 2.379 -1.857 -0.186 0.767 RESID 399 (K): 2.427 0.002 -0.087 -0.099 0.242 -0.467 RESID 400 (L): -0.984 -0.030 -0.383 0.213 1.910 -0.398 RESID 401 (N): -0.393 -0.041 -1.214 -0.113 0.262 0.266 RESID 402 (I): -3.247 0.054 0.940 0.695 0.800 -0.618 RESID 403 (I): 1.189 0.358 -0.349 -0.083 1.372 -0.170 RESID 404 (R): 2.877 0.343 1.085 -0.338 1.008 -0.229 RESID 405 (K): 4.368 -0.394 0.480 2.546 -1.107 0.195 RESID 406 (E): 2.468 -0.105 -0.559 0.511 1.694 -0.042 RESID 407 (P): ----- -0.055 0.810 0.334 1.097 ----- RESID 408 (G): -4.291 ----- -0.527 0.773 ----- 0.015 RESID 409 (Q): -3.791 0.117 -0.448 -0.884 1.881 -1.211 RESID 410 (R): 1.537 0.056 -1.182 -0.967 1.525 -0.230 RESID 411 (L): -0.951 -0.487 -2.066 1.464 -1.216 0.541 RESID 412 (L): -2.893 0.242 0.640 -0.431 2.633 -0.384 RESID 413 (F): -1.755 -0.049 -0.839 -0.337 1.631 -0.341 RESID 414 (R): -2.470 0.142 2.129 -0.016 2.507 0.425 RESID 415 (F): -3.884 0.273 -0.250 -0.177 1.510 -0.744 RESID 416 (M): -2.720 0.419 -0.033 -2.408 -0.593 -0.204 RESID 417 (K): 1.278 0.204 0.501 -0.029 1.258 -0.108 RESID 418 (T): 1.750 -0.657 0.021 1.057 -1.258 0.699 RESID 419 (P): ----- -0.227 -1.507 -0.645 -0.152 ----- RESID 420 (D): -0.888 -0.164 0.157 -0.586 -0.051 -0.591 RESID 421 (E): 0.870 -0.092 -0.155 -0.378 0.817 -0.204 RESID 422 (I): 0.120 -0.123 -0.021 -1.766 0.325 -0.294 RESID 423 (M): 2.913 -0.029 0.591 -0.186 0.434 -0.033 RESID 424 (S): 1.522 0.026 -0.255 0.363 0.717 0.208 RESID 425 (G): -0.173 ----- -1.510 0.314 ----- 0.210 RESID 426 (R): -1.518 0.365 -0.720 -2.177 0.229 0.325 RESID 427 (T): 0.617 -0.211 0.115 0.600 0.881 0.616 RESID 428 (D): -0.281 -0.346 -0.291 -1.239 -0.328 -0.252 RESID 429 (R): 2.172 0.053 -1.765 -2.033 -0.154 0.285 RESID 430 (L): -0.014 -0.035 -0.809 -1.586 0.355 -0.198 RESID 431 (E): 2.594 0.130 -1.156 -1.063 0.979 0.129 RESID 432 (H): 3.212 -0.015 -1.067 -1.561 -1.824 0.184 RESID 433 (L): 5.586 -0.433 -1.132 -0.896 -0.034 0.575 RESID 434 (E): -0.765 0.134 -2.111 -1.448 0.935 -0.325 RESID 435 (S): 3.129 0.281 -1.093 -1.767 1.010 -0.548 DATA CS_STAT_INFO N RMS: 2.172 ppm Count: 96 Average Difference: 0.046 +/- 2.183 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 105 Average Difference: -0.034 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 101 Average Difference: 0.109 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 101 Average Difference: 0.016 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 97 Average Difference: -0.321 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 96 Average Difference: 0.001 +/- 0.468 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 120.069 3.462 RESID 335 (R): HA 4.411 4.411 4.346 0.065 RESID 335 (R): C 176.473 176.473 177.226 -0.753 RESID 335 (R): CA 56.571 56.571 55.494 1.077 RESID 335 (R): CB 31.352 31.352 30.618 0.734 RESID 335 (R): H 9.347 9.347 8.406 0.941 RESID 336 (L): N 121.545 121.545 123.419 -1.874 RESID 336 (L): HA 4.293 4.293 4.230 0.063 RESID 336 (L): C 178.837 178.837 178.345 0.492 RESID 336 (L): CA 54.652 54.652 55.591 -0.939 RESID 336 (L): CB 43.365 43.365 41.878 1.487 RESID 336 (L): H 8.556 8.556 8.488 0.068 RESID 337 (L): HA 3.441 3.441 2.982 0.459 RESID 337 (L): C 177.908 177.908 178.347 -0.439 RESID 337 (L): CA 58.771 58.771 58.366 0.405 RESID 337 (L): CB 40.192 40.192 41.659 -1.467 RESID 338 (W): N 114.624 114.624 117.303 -2.679 RESID 338 (W): HA 3.785 3.785 4.326 -0.541 RESID 338 (W): C 175.318 175.318 177.678 -2.360 RESID 338 (W): CA 59.891 59.891 59.783 0.107 RESID 338 (W): CB 28.359 28.359 28.011 0.348 RESID 338 (W): H 7.515 7.515 7.686 -0.171 RESID 339 (D): HA 3.813 3.813 4.079 -0.266 RESID 339 (D): C 177.355 177.355 177.957 -0.602 RESID 339 (D): CA 56.291 56.291 56.828 -0.537 RESID 339 (D): CB 41.591 41.591 40.199 1.392 RESID 340 (Y): N 120.906 120.906 120.242 0.664 RESID 340 (Y): HA 3.897 3.897 4.109 -0.212 RESID 340 (Y): C 177.011 177.011 177.581 -0.570 RESID 340 (Y): CA 61.913 61.913 60.761 1.152 RESID 340 (Y): CB 39.482 39.482 38.716 0.766 RESID 340 (Y): H 8.005 8.005 7.875 0.130 RESID 341 (V): N 115.016 115.016 118.592 -3.576 RESID 341 (V): HA 2.992 2.992 3.217 -0.225 RESID 341 (V): C 176.751 176.751 177.197 -0.446 RESID 341 (V): CA 66.910 66.910 65.991 0.919 RESID 341 (V): CB 30.968 30.968 30.096 0.872 RESID 341 (V): H 8.287 8.287 7.915 0.372 RESID 342 (Y): N 119.030 119.030 120.364 -1.334 RESID 342 (Y): HA 3.641 3.641 3.897 -0.256 RESID 342 (Y): C 178.659 178.659 177.940 0.719 RESID 342 (Y): CA 63.010 63.010 62.539 0.471 RESID 342 (Y): CB 38.212 38.212 37.488 0.724 RESID 342 (Y): H 7.673 7.673 7.934 -0.261 RESID 343 (Q): N 119.113 119.113 118.714 0.399 RESID 343 (Q): HA 3.828 3.828 4.125 -0.297 RESID 343 (Q): C 179.955 179.955 177.231 2.724 RESID 343 (Q): CA 58.871 58.871 58.227 0.644 RESID 343 (Q): CB 27.514 27.514 27.987 -0.473 RESID 343 (Q): H 8.161 8.161 7.618 0.543 RESID 344 (L): N 121.401 121.401 118.478 2.923 RESID 344 (L): HA 3.611 3.611 3.864 -0.253 RESID 344 (L): C 179.789 179.789 179.558 0.231 RESID 344 (L): CA 58.043 58.043 56.715 1.327 RESID 344 (L): CB 41.598 41.598 41.570 0.028 RESID 344 (L): H 7.825 7.825 7.314 0.511 RESID 345 (L): N 116.853 116.853 119.038 -2.185 RESID 345 (L): HA 3.504 3.504 3.827 -0.323 RESID 345 (L): C 178.149 178.149 178.584 -0.435 RESID 345 (L): CA 56.473 56.473 56.432 0.041 RESID 345 (L): CB 41.322 41.322 40.126 1.196 RESID 345 (L): H 7.503 7.503 8.380 -0.877 RESID 346 (S): N 112.491 112.491 111.225 1.266 RESID 346 (S): HA 4.522 4.522 4.645 -0.123 RESID 346 (S): C 172.441 172.441 174.025 -1.584 RESID 346 (S): CA 58.859 58.859 58.523 0.336 RESID 346 (S): CB 63.987 63.987 63.808 0.179 RESID 346 (S): H 7.277 7.277 7.465 -0.188 RESID 347 (D): N 122.161 122.161 121.131 1.030 RESID 347 (D): HA 4.966 4.966 4.883 0.083 RESID 347 (D): C 175.692 175.692 176.797 -1.105 RESID 347 (D): CA 52.805 52.805 53.125 -0.320 RESID 347 (D): CB 43.392 43.392 43.394 -0.002 RESID 347 (D): H 7.345 7.345 7.478 -0.133 RESID 348 (S): N 120.164 120.164 121.685 -1.521 RESID 348 (S): HA 4.356 4.356 4.274 0.082 RESID 348 (S): C 176.200 176.200 176.270 -0.070 RESID 348 (S): CA 61.207 61.207 60.939 0.268 RESID 348 (S): CB 63.226 63.226 63.218 0.008 RESID 348 (S): H 8.686 8.686 8.889 -0.203 RESID 349 (R): N 122.701 122.701 122.115 0.586 RESID 349 (R): HA 4.105 4.105 3.945 0.160 RESID 349 (R): C 178.120 178.120 176.978 1.142 RESID 349 (R): CA 58.604 58.604 58.272 0.332 RESID 349 (R): CB 29.854 29.854 29.473 0.381 RESID 349 (R): H 8.597 8.597 8.350 0.247 RESID 350 (Y): N 116.257 116.257 116.630 -0.373 RESID 350 (Y): HA 4.884 4.884 4.625 0.259 RESID 350 (Y): C 176.977 176.977 175.578 1.399 RESID 350 (Y): CA 58.758 58.758 56.895 1.863 RESID 350 (Y): CB 37.602 37.602 38.800 -1.198 RESID 350 (Y): H 8.285 8.285 7.481 0.804 RESID 351 (E): N 120.807 120.807 120.090 0.717 RESID 351 (E): HA 4.454 4.454 4.367 0.087 RESID 351 (E): C 176.277 176.277 177.024 -0.747 RESID 351 (E): CA 59.135 59.135 58.201 0.934 RESID 351 (E): CB 29.674 29.674 29.012 0.661 RESID 351 (E): H 7.527 7.527 7.654 -0.127 RESID 352 (N): N 114.501 114.501 115.835 -1.334 RESID 352 (N): HA 4.471 4.471 4.542 -0.071 RESID 352 (N): C 174.426 174.426 175.853 -1.427 RESID 352 (N): CA 54.002 54.002 54.687 -0.685 RESID 352 (N): CB 36.943 36.943 38.579 -1.636 RESID 352 (N): H 8.647 8.647 7.957 0.690 RESID 353 (F): N 115.528 115.528 115.756 -0.228 RESID 353 (F): HA 4.751 4.751 4.771 -0.020 RESID 353 (F): C 176.374 176.374 175.848 0.526 RESID 353 (F): CA 59.617 59.617 58.091 1.526 RESID 353 (F): CB 41.431 41.431 40.966 0.465 RESID 353 (F): H 8.578 8.578 7.721 0.857 RESID 354 (I): N 120.520 120.520 118.483 2.037 RESID 354 (I): HA 5.063 5.063 4.976 0.087 RESID 354 (I): C 170.331 170.331 172.956 -2.625 RESID 354 (I): CA 59.835 59.835 60.753 -0.918 RESID 354 (I): CB 40.605 40.605 41.874 -1.269 RESID 354 (I): H 8.436 8.436 8.592 -0.156 RESID 355 (R): N 121.401 121.401 121.960 -0.559 RESID 355 (R): HA 4.916 4.916 4.796 0.120 RESID 355 (R): C 175.099 175.099 174.078 1.021 RESID 355 (R): CA 54.461 54.461 54.982 -0.521 RESID 355 (R): CB 33.662 33.662 33.721 -0.059 RESID 355 (R): H 8.668 8.668 9.013 -0.345 RESID 356 (W): N 122.022 122.022 124.152 -2.130 RESID 356 (W): HA 4.894 4.894 4.875 0.019 RESID 356 (W): C 176.606 176.606 176.957 -0.351 RESID 356 (W): CA 57.835 57.835 57.613 0.222 RESID 356 (W): CB 30.564 30.564 29.498 1.066 RESID 356 (W): H 9.149 9.149 8.992 0.157 RESID 357 (E): N 125.415 125.415 125.641 -0.226 RESID 357 (E): HA 4.686 4.686 4.381 0.305 RESID 357 (E): C 176.709 176.709 176.266 0.443 RESID 357 (E): CA 56.939 56.939 58.322 -1.383 RESID 357 (E): CB 31.545 31.545 30.736 0.809 RESID 357 (E): H 9.524 9.524 8.695 0.829 RESID 358 (D): N 116.214 116.214 118.732 -2.518 RESID 358 (D): HA 4.759 4.759 4.939 -0.180 RESID 358 (D): C 176.124 176.124 175.684 0.440 RESID 358 (D): CA 53.481 53.481 53.124 0.356 RESID 358 (D): CB 41.921 41.921 42.587 -0.666 RESID 358 (D): H 7.828 7.828 8.442 -0.614 RESID 359 (K): N 127.750 127.750 125.424 2.326 RESID 359 (K): HA 3.162 3.162 2.938 0.224 RESID 359 (K): C 178.683 178.683 178.126 0.557 RESID 359 (K): CA 60.173 60.173 59.013 1.160 RESID 359 (K): CB 32.728 32.728 32.125 0.603 RESID 359 (K): H 9.221 9.221 8.595 0.626 RESID 360 (E): N 119.608 119.608 116.340 3.268 RESID 360 (E): HA 3.923 3.923 4.062 -0.139 RESID 360 (E): C 178.598 178.598 177.086 1.512 RESID 360 (E): CA 59.512 59.512 57.953 1.559 RESID 360 (E): CB 29.188 29.188 29.408 -0.220 RESID 360 (E): H 8.343 8.343 8.509 -0.166 RESID 361 (S): N 113.313 113.313 113.047 0.266 RESID 361 (S): HA 4.485 4.485 4.570 -0.085 RESID 361 (S): C 172.284 172.284 173.410 -1.126 RESID 361 (S): CA 58.745 58.745 58.419 0.326 RESID 361 (S): CB 63.728 63.728 63.667 0.061 RESID 361 (S): H 7.466 7.466 7.623 -0.157 RESID 362 (K): N 115.197 115.197 118.109 -2.912 RESID 362 (K): HA 3.894 3.894 3.760 0.134 RESID 362 (K): C 175.489 175.489 175.135 0.354 RESID 362 (K): CA 57.641 57.641 57.385 0.256 RESID 362 (K): CB 29.811 29.811 29.960 -0.149 RESID 362 (K): H 7.741 7.741 7.507 0.234 RESID 363 (I): N 118.359 118.359 119.059 -0.700 RESID 363 (I): HA 5.356 5.356 5.109 0.247 RESID 363 (I): C 177.019 177.019 175.557 1.462 RESID 363 (I): CA 60.455 60.455 61.016 -0.561 RESID 363 (I): CB 40.081 40.081 40.148 -0.067 RESID 363 (I): H 8.268 8.268 8.393 -0.125 RESID 364 (F): N 128.287 128.287 125.450 2.837 RESID 364 (F): HA 5.576 5.576 5.727 -0.151 RESID 364 (F): C 170.447 170.447 172.936 -2.489 RESID 364 (F): CA 55.128 55.128 55.642 -0.515 RESID 364 (F): CB 44.010 44.010 42.949 1.061 RESID 364 (F): H 9.962 9.962 9.462 0.500 RESID 365 (R): N 120.900 120.900 122.545 -1.645 RESID 365 (R): HA 5.486 5.486 5.189 0.297 RESID 365 (R): C 176.462 176.462 175.421 1.041 RESID 365 (R): CA 53.609 53.609 53.751 -0.142 RESID 365 (R): CB 36.518 36.518 33.100 3.418 RESID 365 (R): H 9.427 9.427 9.307 0.120 RESID 366 (I): N 125.534 125.534 127.623 -2.089 RESID 366 (I): HA 4.209 4.209 4.193 0.016 RESID 366 (I): C 173.899 173.899 175.623 -1.724 RESID 366 (I): CA 63.033 63.033 62.572 0.461 RESID 366 (I): CB 37.889 37.889 37.847 0.042 RESID 366 (I): H 8.643 8.643 9.006 -0.363 RESID 367 (V): N 129.194 129.194 127.884 1.310 RESID 367 (V): HA 3.679 3.679 3.940 -0.261 RESID 367 (V): C 175.919 175.919 176.315 -0.396 RESID 367 (V): CA 64.068 64.068 64.275 -0.207 RESID 367 (V): CB 32.884 32.884 32.421 0.463 RESID 367 (V): H 7.841 7.841 8.439 -0.598 RESID 368 (D): N 114.969 114.969 117.504 -2.535 RESID 368 (D): HA 5.222 5.222 5.085 0.137 RESID 368 (D): C 173.227 173.227 174.602 -1.375 RESID 368 (D): CA 50.238 50.238 51.134 -0.896 RESID 368 (D): CB 42.181 42.181 42.685 -0.504 RESID 368 (D): H 7.316 7.316 8.069 -0.753 RESID 369 (P): HA 3.809 3.809 4.112 -0.303 RESID 369 (P): C 177.958 177.958 178.518 -0.560 RESID 369 (P): CA 65.612 65.612 65.053 0.559 RESID 369 (P): CB 31.068 31.068 31.807 -0.739 RESID 370 (N): N 115.480 115.480 117.704 -2.224 RESID 370 (N): HA 4.604 4.604 4.494 0.110 RESID 370 (N): C 178.566 178.566 177.800 0.766 RESID 370 (N): CA 56.471 56.471 56.424 0.047 RESID 370 (N): CB 38.068 38.068 38.201 -0.133 RESID 370 (N): H 8.094 8.094 8.012 0.082 RESID 371 (G): N 111.371 111.371 107.862 3.509 RESID 371 (G): C 176.018 176.018 175.693 0.325 RESID 371 (G): CA 47.862 47.862 46.245 1.617 RESID 371 (G): H 8.632 8.632 9.171 -0.539 RESID 372 (L): N 122.901 122.901 122.300 0.601 RESID 372 (L): HA 4.035 4.035 4.199 -0.164 RESID 372 (L): C 177.704 177.704 178.615 -0.911 RESID 372 (L): CA 57.913 57.913 56.960 0.953 RESID 372 (L): CB 42.136 42.136 41.316 0.820 RESID 372 (L): H 8.876 8.876 7.907 0.969 RESID 373 (A): N 120.103 120.103 121.975 -1.872 RESID 373 (A): HA 4.462 4.462 4.166 0.296 RESID 373 (A): C 179.091 179.091 179.078 0.013 RESID 373 (A): CA 55.441 55.441 55.395 0.047 RESID 373 (A): CB 18.098 18.098 18.527 -0.429 RESID 373 (A): H 8.062 8.062 8.633 -0.571 RESID 374 (R): N 118.071 118.071 118.674 -0.603 RESID 374 (R): HA 4.117 4.117 4.085 0.032 RESID 374 (R): C 179.414 179.414 178.319 1.095 RESID 374 (R): CA 59.297 59.297 59.117 0.180 RESID 374 (R): CB 30.069 30.069 29.824 0.245 RESID 374 (R): H 7.725 7.725 7.604 0.121 RESID 375 (L): N 121.601 121.601 120.914 0.687 RESID 375 (L): HA 4.015 4.015 4.185 -0.170 RESID 375 (L): C 180.087 180.087 178.884 1.203 RESID 375 (L): CA 58.553 58.553 57.628 0.925 RESID 375 (L): CB 41.495 41.495 41.390 0.105 RESID 375 (L): H 7.877 7.877 7.277 0.600 RESID 376 (W): N 121.543 121.543 121.359 0.184 RESID 376 (W): HA 4.333 4.333 3.894 0.439 RESID 376 (W): C 177.572 177.572 178.409 -0.837 RESID 376 (W): CA 59.091 59.091 59.386 -0.295 RESID 376 (W): CB 30.305 30.305 29.680 0.625 RESID 376 (W): H 8.615 8.615 8.354 0.261 RESID 377 (G): N 105.532 105.532 105.442 0.090 RESID 377 (G): C 176.057 176.057 176.069 -0.012 RESID 377 (G): CA 48.035 48.035 46.880 1.155 RESID 377 (G): H 8.877 8.877 8.955 -0.078 RESID 378 (N): N 119.996 119.996 119.451 0.545 RESID 378 (N): HA 4.403 4.403 4.509 -0.106 RESID 378 (N): C 178.112 178.112 176.687 1.425 RESID 378 (N): CA 56.229 56.229 55.386 0.843 RESID 378 (N): CB 38.272 38.272 38.414 -0.142 RESID 378 (N): H 8.176 8.176 8.021 0.155 RESID 379 (H): N 121.459 121.459 118.897 2.562 RESID 379 (H): HA 4.129 4.129 4.367 -0.238 RESID 379 (H): C 175.858 175.858 176.524 -0.666 RESID 379 (H): CA 59.234 59.234 58.586 0.648 RESID 379 (H): CB 29.473 29.473 30.047 -0.575 RESID 379 (H): H 8.138 8.138 8.167 -0.029 RESID 380 (K): N 115.130 115.130 115.867 -0.737 RESID 380 (K): HA 3.797 3.797 3.936 -0.139 RESID 380 (K): C 175.468 175.468 175.713 -0.245 RESID 380 (K): CA 54.085 54.085 55.943 -1.858 RESID 380 (K): CB 30.887 30.887 32.542 -1.655 RESID 380 (K): H 7.552 7.552 7.908 -0.356 RESID 381 (N): N 116.632 116.632 114.478 2.154 RESID 381 (N): HA 4.264 4.264 4.252 0.012 RESID 381 (N): C 174.332 174.332 173.762 0.570 RESID 381 (N): CA 54.189 54.189 54.237 -0.048 RESID 381 (N): CB 37.343 37.343 37.023 0.320 RESID 381 (N): H 7.715 7.715 7.869 -0.154 RESID 382 (R): N 117.701 117.701 118.933 -1.232 RESID 382 (R): HA 4.583 4.583 4.574 0.009 RESID 382 (R): C 176.172 176.172 176.572 -0.400 RESID 382 (R): CA 54.167 54.167 54.003 0.164 RESID 382 (R): CB 31.882 31.882 30.817 1.065 RESID 382 (R): H 8.465 8.465 7.877 0.588 RESID 383 (T): N 114.338 114.338 118.290 -3.952 RESID 383 (T): HA 4.208 4.208 4.135 0.073 RESID 383 (T): C 174.496 174.496 175.256 -0.760 RESID 383 (T): CA 62.345 62.345 64.833 -2.488 RESID 383 (T): CB 69.699 69.699 68.942 0.757 RESID 383 (T): H 8.274 8.274 8.603 -0.329 RESID 384 (N): N 119.031 119.031 120.325 -1.294 RESID 384 (N): HA 4.607 4.607 4.751 -0.144 RESID 384 (N): C 174.829 174.829 173.609 1.220 RESID 384 (N): CA 53.155 53.155 52.429 0.726 RESID 384 (N): CB 37.871 37.871 38.108 -0.237 RESID 384 (N): H 8.457 8.457 8.347 0.110 RESID 385 (M): N 119.922 119.922 120.722 -0.800 RESID 385 (M): HA 4.558 4.558 4.682 -0.124 RESID 385 (M): C 174.921 174.921 174.718 0.203 RESID 385 (M): CA 55.271 55.271 54.564 0.707 RESID 385 (M): CB 30.991 30.991 34.000 -3.009 RESID 385 (M): H 8.073 8.073 7.561 0.512 RESID 386 (T): N 113.771 113.771 113.618 0.153 RESID 386 (T): HA 4.693 4.693 4.613 0.080 RESID 386 (T): C 175.459 175.459 174.089 1.370 RESID 386 (T): CA 59.043 59.043 60.373 -1.330 RESID 386 (T): CB 72.393 72.393 71.437 0.956 RESID 386 (T): H 7.076 7.076 8.332 -1.256 RESID 387 (Y): N 123.521 123.521 122.026 1.495 RESID 387 (Y): HA 4.127 4.127 4.278 -0.151 RESID 387 (Y): C 177.432 177.432 176.971 0.461 RESID 387 (Y): CA 62.527 62.527 60.969 1.558 RESID 387 (Y): CB 37.289 37.289 38.941 -1.652 RESID 387 (Y): H 9.726 9.726 8.907 0.819 RESID 388 (E): N 121.083 121.083 120.477 0.606 RESID 388 (E): HA 3.825 3.825 3.818 0.007 RESID 388 (E): C 179.225 179.225 178.678 0.547 RESID 388 (E): CA 60.476 60.476 59.636 0.840 RESID 388 (E): CB 29.087 29.087 29.250 -0.163 RESID 388 (E): H 8.843 8.843 8.014 0.829 RESID 389 (K): N 119.209 119.209 118.347 0.862 RESID 389 (K): HA 3.971 3.971 4.035 -0.064 RESID 389 (K): C 179.944 179.944 179.200 0.744 RESID 389 (K): CA 59.897 59.897 58.718 1.179 RESID 389 (K): CB 33.359 33.359 32.039 1.320 RESID 389 (K): H 7.605 7.605 7.525 0.080 RESID 390 (M): N 122.401 122.401 119.307 3.094 RESID 390 (M): HA 3.944 3.944 4.009 -0.065 RESID 390 (M): C 177.716 177.716 177.163 0.553 RESID 390 (M): CA 59.547 59.547 58.460 1.087 RESID 390 (M): CB 33.315 33.315 32.651 0.664 RESID 390 (M): H 8.229 8.229 7.373 0.856 RESID 391 (S): N 114.652 114.652 115.298 -0.646 RESID 391 (S): HA 3.771 3.771 3.827 -0.056 RESID 391 (S): C 176.449 176.449 176.541 -0.092 RESID 391 (S): CA 61.554 61.554 61.014 0.540 RESID 391 (S): CB 62.278 62.278 62.635 -0.357 RESID 391 (S): H 8.829 8.829 8.068 0.761 RESID 392 (R): N 122.213 122.213 121.787 0.426 RESID 392 (R): HA 3.945 3.945 3.861 0.084 RESID 392 (R): C 178.600 178.600 178.296 0.304 RESID 392 (R): CA 59.571 59.571 58.777 0.794 RESID 392 (R): CB 29.914 29.914 29.210 0.704 RESID 392 (R): H 7.413 7.413 8.488 -1.075 RESID 393 (A): N 122.327 122.327 121.410 0.917 RESID 393 (A): HA 4.157 4.157 3.809 0.348 RESID 393 (A): C 180.147 180.147 179.339 0.808 RESID 393 (A): CA 54.749 54.749 54.420 0.328 RESID 393 (A): CB 18.529 18.529 17.756 0.773 RESID 393 (A): H 7.256 7.256 7.315 -0.059 RESID 394 (L): N 117.582 117.582 118.082 -0.500 RESID 394 (L): HA 3.769 3.769 3.449 0.320 RESID 394 (L): C 178.139 178.139 178.701 -0.562 RESID 394 (L): CA 58.012 58.012 57.230 0.782 RESID 394 (L): CB 41.396 41.396 41.199 0.197 RESID 394 (L): H 7.768 7.768 7.448 0.320 RESID 395 (R): N 116.204 116.204 116.901 -0.697 RESID 395 (R): HA 3.445 3.445 3.178 0.267 RESID 395 (R): C 179.423 179.423 178.809 0.614 RESID 395 (R): CA 58.829 58.829 58.564 0.265 RESID 395 (R): CB 29.776 29.776 29.493 0.283 RESID 395 (R): H 7.595 7.595 8.141 -0.546 RESID 396 (H): N 118.573 118.573 119.096 -0.523 RESID 396 (H): HA 4.401 4.401 4.345 0.056 RESID 396 (H): C 177.218 177.218 177.742 -0.524 RESID 396 (H): CA 58.821 58.821 58.802 0.019 RESID 396 (H): CB 29.753 29.753 29.869 -0.116 RESID 396 (H): H 7.362 7.362 7.450 -0.088 RESID 397 (Y): N 115.773 115.773 118.717 -2.944 RESID 397 (Y): HA 4.259 4.259 4.018 0.241 RESID 397 (Y): C 178.802 178.802 177.942 0.860 RESID 397 (Y): CA 60.329 60.329 59.280 1.049 RESID 397 (Y): CB 37.379 37.379 36.735 0.644 RESID 397 (Y): H 7.568 7.568 7.920 -0.352 RESID 398 (Y): N 121.825 121.825 118.148 3.677 RESID 398 (Y): HA 5.413 5.413 4.748 0.665 RESID 398 (Y): C 181.169 181.169 178.787 2.382 RESID 398 (Y): CA 57.775 57.775 59.591 -1.816 RESID 398 (Y): CB 36.972 36.972 37.200 -0.228 RESID 398 (Y): H 8.116 8.116 7.288 0.828 RESID 399 (K): N 120.934 120.934 118.811 2.123 RESID 399 (K): HA 4.127 4.127 4.156 -0.029 RESID 399 (K): C 177.928 177.928 178.202 -0.274 RESID 399 (K): CA 58.912 58.912 58.738 0.174 RESID 399 (K): CB 32.188 32.188 32.021 0.167 RESID 399 (K): H 7.771 7.771 8.245 -0.474 RESID 400 (L): N 116.022 116.022 117.699 -1.677 RESID 400 (L): HA 4.291 4.291 4.287 0.004 RESID 400 (L): C 175.827 175.827 176.173 -0.346 RESID 400 (L): CA 54.675 54.675 54.471 0.203 RESID 400 (L): CB 43.081 43.081 40.848 2.233 RESID 400 (L): H 7.144 7.144 7.504 -0.360 RESID 401 (N): N 115.201 115.201 114.505 0.696 RESID 401 (N): HA 4.352 4.352 4.382 -0.030 RESID 401 (N): C 173.517 173.517 174.497 -0.980 RESID 401 (N): CA 54.602 54.602 55.021 -0.419 RESID 401 (N): CB 37.381 37.381 37.055 0.326 RESID 401 (N): H 8.047 8.047 7.635 0.412 RESID 402 (I): N 113.907 113.907 116.005 -2.098 RESID 402 (I): HA 4.059 4.059 4.035 0.024 RESID 402 (I): C 176.279 176.279 175.636 0.643 RESID 402 (I): CA 63.797 63.797 62.690 1.107 RESID 402 (I): CB 40.395 40.395 39.828 0.567 RESID 402 (I): H 7.986 7.986 8.441 -0.455 RESID 403 (I): N 116.766 116.766 115.527 1.239 RESID 403 (I): HA 5.042 5.042 4.631 0.411 RESID 403 (I): C 173.945 173.945 174.354 -0.409 RESID 403 (I): CA 59.247 59.247 59.304 -0.057 RESID 403 (I): CB 43.414 43.414 41.909 1.505 RESID 403 (I): H 7.042 7.042 7.147 -0.105 RESID 404 (R): N 123.256 123.256 120.813 2.443 RESID 404 (R): HA 4.751 4.751 4.570 0.181 RESID 404 (R): C 174.757 174.757 173.804 0.953 RESID 404 (R): CA 54.274 54.274 54.577 -0.303 RESID 404 (R): CB 34.492 34.492 33.483 1.009 RESID 404 (R): H 8.931 8.931 9.143 -0.212 RESID 405 (K): N 125.627 125.627 121.373 4.254 RESID 405 (K): HA 4.076 4.076 4.432 -0.356 RESID 405 (K): C 176.481 176.481 176.029 0.452 RESID 405 (K): CA 56.446 56.446 53.836 2.610 RESID 405 (K): CB 32.758 32.758 33.796 -1.038 RESID 405 (K): H 8.294 8.294 8.100 0.194 RESID 406 (E): N 128.187 128.187 125.971 2.216 RESID 406 (E): HA 4.447 4.447 4.517 -0.070 RESID 406 (E): C 174.401 174.401 175.007 -0.606 RESID 406 (E): CA 53.751 53.751 53.355 0.396 RESID 406 (E): CB 29.951 29.951 28.206 1.745 RESID 406 (E): H 8.016 8.016 8.054 -0.038 RESID 407 (P): HA 4.288 4.288 4.346 -0.058 RESID 407 (P): C 177.654 177.654 176.842 0.812 RESID 407 (P): CA 63.433 63.433 63.044 0.389 RESID 407 (P): CB 32.152 32.152 31.053 1.099 RESID 408 (G): N 109.679 109.679 113.411 -3.732 RESID 408 (G): C 173.976 173.976 174.237 -0.261 RESID 408 (G): CA 45.539 45.539 44.823 0.716 RESID 408 (G): H 8.514 8.514 8.465 0.049 RESID 409 (Q): N 116.897 116.897 120.182 -3.285 RESID 409 (Q): HA 4.489 4.489 4.434 0.054 RESID 409 (Q): C 175.371 175.371 175.698 -0.327 RESID 409 (Q): CA 54.472 54.472 55.045 -0.574 RESID 409 (Q): CB 31.301 31.301 29.474 1.827 RESID 409 (Q): H 7.572 7.572 8.642 -1.070 RESID 410 (R): N 120.458 120.458 120.015 0.443 RESID 410 (R): HA 4.275 4.275 4.167 0.108 RESID 410 (R): C 176.227 176.227 177.130 -0.903 RESID 410 (R): CA 56.891 56.891 58.259 -1.368 RESID 410 (R): CB 31.475 31.475 30.236 1.239 RESID 410 (R): H 8.254 8.254 8.674 -0.420 RESID 411 (L): N 119.424 119.424 120.748 -1.324 RESID 411 (L): HA 4.048 4.048 4.513 -0.465 RESID 411 (L): C 173.277 173.277 175.000 -1.723 RESID 411 (L): CA 55.111 55.111 53.712 1.399 RESID 411 (L): CB 40.298 40.298 41.939 -1.641 RESID 411 (L): H 8.467 8.467 7.923 0.544 RESID 412 (L): N 119.126 119.126 122.055 -2.929 RESID 412 (L): HA 5.036 5.036 4.712 0.324 RESID 412 (L): C 175.323 175.323 174.446 0.877 RESID 412 (L): CA 53.175 53.175 53.506 -0.331 RESID 412 (L): CB 45.482 45.482 43.097 2.385 RESID 412 (L): H 6.769 6.769 7.159 -0.390 RESID 413 (F): N 122.107 122.107 123.972 -1.865 RESID 413 (F): HA 4.848 4.848 4.932 -0.084 RESID 413 (F): C 172.764 172.764 173.648 -0.884 RESID 413 (F): CA 55.848 55.848 56.130 -0.282 RESID 413 (F): CB 44.675 44.675 42.991 1.684 RESID 413 (F): H 8.648 8.648 9.106 -0.458 RESID 414 (R): N 119.466 119.466 122.019 -2.553 RESID 414 (R): HA 5.578 5.578 5.328 0.250 RESID 414 (R): C 177.476 177.476 175.245 2.231 RESID 414 (R): CA 54.198 54.198 54.306 -0.108 RESID 414 (R): CB 36.128 36.128 33.883 2.245 RESID 414 (R): H 9.117 9.117 8.520 0.597 RESID 415 (F): N 124.357 124.357 127.397 -3.040 RESID 415 (F): HA 5.037 5.037 4.716 0.321 RESID 415 (F): C 176.084 176.084 176.034 0.050 RESID 415 (F): CA 59.719 59.719 60.532 -0.813 RESID 415 (F): CB 40.812 40.812 39.202 1.610 RESID 415 (F): H 8.984 8.984 9.604 -0.620 RESID 416 (M): N 121.301 121.301 122.787 -1.486 RESID 416 (M): HA 4.670 4.670 4.228 0.442 RESID 416 (M): C 176.543 176.543 176.636 -0.093 RESID 416 (M): CA 54.863 54.863 57.467 -2.603 RESID 416 (M): CB 31.711 31.711 32.507 -0.796 RESID 416 (M): H 8.671 8.671 8.582 0.089 RESID 417 (K): N 117.759 117.759 115.671 2.088 RESID 417 (K): HA 4.856 4.856 4.738 0.118 RESID 417 (K): C 175.445 175.445 175.675 -0.230 RESID 417 (K): CA 54.550 54.550 54.643 -0.093 RESID 417 (K): CB 37.828 37.828 36.514 1.314 RESID 417 (K): H 7.656 7.656 7.702 -0.046 RESID 418 (T): N 112.506 112.506 112.409 0.097 RESID 418 (T): HA 4.372 4.372 4.980 -0.608 RESID 418 (T): C 173.594 173.594 173.716 -0.122 RESID 418 (T): CA 59.640 59.640 58.617 1.023 RESID 418 (T): CB 68.065 68.065 68.958 -0.893 RESID 418 (T): H 8.685 8.685 9.332 -0.647 RESID 419 (P): HA 3.748 3.748 3.866 -0.118 RESID 419 (P): C 177.219 177.219 178.537 -1.318 RESID 419 (P): CA 65.592 65.592 66.377 -0.785 RESID 419 (P): CB 31.739 31.739 31.746 -0.007 RESID 420 (D): N 114.631 114.631 115.908 -1.277 RESID 420 (D): HA 4.265 4.265 4.393 -0.128 RESID 420 (D): C 177.962 177.962 177.655 0.307 RESID 420 (D): CA 56.371 56.371 56.470 -0.099 RESID 420 (D): CB 40.662 40.662 40.633 0.029 RESID 420 (D): H 7.962 7.962 8.592 -0.630 RESID 421 (E): N 119.501 119.501 118.520 0.981 RESID 421 (E): HA 4.043 4.043 4.122 -0.078 RESID 421 (E): C 178.599 178.599 179.190 -0.591 RESID 421 (E): CA 58.113 58.113 58.686 -0.573 RESID 421 (E): CB 30.721 30.721 30.079 0.642 RESID 421 (E): H 7.661 7.661 7.806 -0.145 RESID 422 (I): N 120.594 120.594 120.983 -0.389 RESID 422 (I): HA 3.641 3.641 3.703 -0.062 RESID 422 (I): C 177.752 177.752 177.245 0.507 RESID 422 (I): CA 62.931 62.931 64.832 -1.901 RESID 422 (I): CB 38.185 38.185 37.961 0.224 RESID 422 (I): H 7.861 7.861 8.152 -0.291 RESID 423 (M): N 119.187 119.187 116.274 2.913 RESID 423 (M): HA 4.391 4.391 4.426 -0.035 RESID 423 (M): C 176.982 176.982 177.416 -0.434 RESID 423 (M): CA 56.491 56.491 56.901 -0.410 RESID 423 (M): CB 32.584 32.584 31.959 0.625 RESID 423 (M): H 8.158 8.158 8.324 -0.166 RESID 424 (S): N 114.933 114.933 115.514 -0.581 RESID 424 (S): HA 4.394 4.394 4.368 0.026 RESID 424 (S): C 175.238 175.238 174.835 0.403 RESID 424 (S): CA 59.423 59.423 57.907 1.516 RESID 424 (S): CB 63.695 63.695 61.631 2.064 RESID 424 (S): H 7.854 7.854 7.724 0.130 RESID 425 (G): N 110.045 110.045 109.961 0.084 RESID 425 (G): C 174.194 174.194 176.001 -1.807 RESID 425 (G): CA 45.432 45.432 45.358 0.074 RESID 425 (G): H 8.061 8.061 7.808 0.253 RESID 426 (R): N 119.987 119.987 121.736 -1.749 RESID 426 (R): HA 4.475 4.475 4.065 0.410 RESID 426 (R): C 177.308 177.308 177.663 -0.355 RESID 426 (R): CA 56.195 56.195 58.496 -2.301 RESID 426 (R): CB 30.354 30.354 30.143 0.211 RESID 426 (R): H 8.092 8.092 7.855 0.237 RESID 427 (T): N 114.398 114.398 110.581 3.817 RESID 427 (T): HA 4.298 4.298 4.491 -0.193 RESID 427 (T): C 174.913 174.913 174.960 -0.047 RESID 427 (T): CA 62.673 62.673 61.398 1.275 RESID 427 (T): CB 69.473 69.473 68.766 0.707 RESID 427 (T): H 8.319 8.319 7.635 0.684 RESID 428 (D): N 121.983 121.983 122.562 -0.579 RESID 428 (D): HA 4.508 4.508 4.519 -0.011 RESID 428 (D): C 176.956 176.956 177.868 -0.912 RESID 428 (D): CA 55.433 55.433 57.177 -1.744 RESID 428 (D): CB 40.746 40.746 41.074 -0.328 RESID 428 (D): H 8.488 8.488 7.607 0.881 RESID 429 (R): N 119.821 119.821 118.943 0.878 RESID 429 (R): HA 4.277 4.277 4.058 0.219 RESID 429 (R): C 177.078 177.078 178.856 -1.778 RESID 429 (R): CA 56.984 56.984 58.735 -1.751 RESID 429 (R): CB 30.224 30.224 30.098 0.126 RESID 429 (R): H 8.088 8.088 7.721 0.367 RESID 430 (L): N 120.887 120.887 121.025 -0.138 RESID 430 (L): HA 4.176 4.176 4.233 -0.057 RESID 430 (L): C 177.732 177.732 178.675 -0.943 RESID 430 (L): CA 56.324 56.324 58.078 -1.754 RESID 430 (L): CB 42.262 42.262 42.044 0.218 RESID 430 (L): H 7.945 7.945 8.155 -0.210 RESID 431 (E): N 119.799 119.799 117.390 2.409 RESID 431 (E): HA 4.082 4.082 4.112 -0.030 RESID 431 (E): C 177.281 177.281 178.314 -1.033 RESID 431 (E): CA 58.011 58.011 58.926 -0.915 RESID 431 (E): CB 30.191 30.191 29.602 0.589 RESID 431 (E): H 8.268 8.268 8.086 0.182 RESID 432 (H): N 118.048 118.048 115.713 2.335 RESID 432 (H): HA 4.584 4.584 4.510 0.074 RESID 432 (H): C 175.678 175.678 176.915 -1.237 RESID 432 (H): CA 56.571 56.571 58.092 -1.521 RESID 432 (H): CB 29.352 29.352 30.392 -1.040 RESID 432 (H): H 8.166 8.166 8.174 -0.008 RESID 433 (L): N 122.228 122.228 116.704 5.524 RESID 433 (L): HA 4.176 4.176 4.118 0.058 RESID 433 (L): C 177.904 177.904 178.246 -0.342 RESID 433 (L): CA 56.237 56.237 56.498 -0.261 RESID 433 (L): CB 42.305 42.305 41.981 0.324 RESID 433 (L): H 8.072 8.072 7.786 0.286 RESID 434 (E): N 119.413 119.413 117.538 1.875 RESID 434 (E): HA 4.309 4.309 4.172 0.137 RESID 434 (E): C 176.560 176.560 177.154 -0.594 RESID 434 (E): CA 57.098 57.098 57.609 -0.511 RESID 434 (E): CB 30.301 30.301 29.901 0.400 RESID 434 (E): H 8.331 8.331 7.911 0.420 RESID 435 (S): N 115.859 115.859 115.090 0.769 RESID 435 (S): HA 4.443 4.443 4.290 0.153 RESID 435 (S): C 173.630 173.630 173.966 -0.336 RESID 435 (S): CA 58.591 58.591 59.261 -0.670 RESID 435 (S): CB 64.066 64.066 64.064 0.002 RESID 435 (S): H 7.976 7.976 7.437 0.539 N HA C CA CB H RESID 336 (L): -1.874 0.063 0.492 -0.939 1.487 0.068 RESID 337 (L): ----- 0.459 -0.439 0.405 -1.467 ----- RESID 338 (W): -2.679 -0.541 -2.360 0.107 0.348 -0.171 RESID 339 (D): ----- -0.266 -0.602 -0.537 1.392 ----- RESID 340 (Y): 0.664 -0.212 -0.570 1.152 0.766 0.130 RESID 341 (V): -3.576 -0.225 -0.446 0.919 0.872 0.372 RESID 342 (Y): -1.334 -0.256 0.719 0.471 0.724 -0.261 RESID 343 (Q): 0.399 -0.297 2.724 0.644 -0.473 0.543 RESID 344 (L): 2.923 -0.253 0.231 1.327 0.028 0.511 RESID 345 (L): -2.185 -0.323 -0.435 0.041 1.196 -0.877 RESID 346 (S): 1.266 -0.123 -1.584 0.336 0.179 -0.188 RESID 347 (D): 1.030 0.083 -1.105 -0.320 -0.002 -0.133 RESID 348 (S): -1.521 0.082 -0.070 0.268 0.008 -0.203 RESID 349 (R): 0.586 0.160 1.142 0.332 0.381 0.247 RESID 350 (Y): -0.373 0.259 1.399 1.863 -1.198 0.804 RESID 351 (E): 0.717 0.087 -0.747 0.934 0.661 -0.127 RESID 352 (N): -1.334 -0.071 -1.427 -0.685 -1.636 0.690 RESID 353 (F): -0.228 -0.020 0.526 1.526 0.465 0.857 RESID 354 (I): 2.037 0.087 -2.625 -0.918 -1.269 -0.156 RESID 355 (R): -0.559 0.120 1.021 -0.521 -0.059 -0.345 RESID 356 (W): -2.130 0.019 -0.351 0.222 1.066 0.157 RESID 357 (E): -0.226 0.305 0.443 -1.383 0.809 0.829 RESID 358 (D): -2.518 -0.180 0.440 0.356 -0.666 -0.614 RESID 359 (K): 2.326 0.224 0.557 1.160 0.603 0.626 RESID 360 (E): 3.268 -0.139 1.512 1.559 -0.220 -0.166 RESID 361 (S): 0.266 -0.085 -1.126 0.326 0.061 -0.157 RESID 362 (K): -2.912 0.134 0.354 0.256 -0.149 0.234 RESID 363 (I): -0.700 0.247 1.462 -0.561 -0.067 -0.125 RESID 364 (F): 2.837 -0.151 -2.489 -0.515 1.061 0.500 RESID 365 (R): -1.645 0.297 1.041 -0.142 3.418 0.120 RESID 366 (I): -2.089 0.016 -1.724 0.461 0.042 -0.363 RESID 367 (V): 1.310 -0.261 -0.396 -0.207 0.463 -0.598 RESID 368 (D): -2.535 0.137 -1.375 -0.896 -0.504 -0.753 RESID 369 (P): ----- -0.303 -0.560 0.559 -0.739 ----- RESID 370 (N): -2.224 0.110 0.766 0.047 -0.133 0.082 RESID 371 (G): 3.509 ----- 0.325 1.617 ----- -0.539 RESID 372 (L): 0.601 -0.164 -0.911 0.953 0.820 0.969 RESID 373 (A): -1.872 0.296 0.013 0.047 -0.429 -0.571 RESID 374 (R): -0.603 0.032 1.095 0.180 0.245 0.121 RESID 375 (L): 0.687 -0.170 1.203 0.925 0.105 0.600 RESID 376 (W): 0.184 0.439 -0.837 -0.295 0.625 0.261 RESID 377 (G): 0.090 ----- -0.012 1.155 ----- -0.078 RESID 378 (N): 0.545 -0.106 1.425 0.843 -0.142 0.155 RESID 379 (H): 2.562 -0.238 -0.666 0.648 -0.575 -0.029 RESID 380 (K): -0.737 -0.139 -0.245 -1.858 -1.655 -0.356 RESID 381 (N): 2.154 0.012 0.570 -0.048 0.320 -0.154 RESID 382 (R): -1.232 0.009 -0.400 0.164 1.065 0.588 RESID 383 (T): -3.952 0.073 -0.760 -2.488 0.757 -0.329 RESID 384 (N): -1.294 -0.144 1.220 0.726 -0.237 0.110 RESID 385 (M): -0.800 -0.124 0.203 0.707 -3.009 0.512 RESID 386 (T): 0.153 0.080 1.370 -1.330 0.956 -1.256 RESID 387 (Y): 1.495 -0.151 0.461 1.558 -1.652 0.819 RESID 388 (E): 0.606 0.007 0.547 0.840 -0.163 0.829 RESID 389 (K): 0.862 -0.064 0.744 1.179 1.320 0.080 RESID 390 (M): 3.094 -0.065 0.553 1.087 0.664 0.856 RESID 391 (S): -0.646 -0.056 -0.092 0.540 -0.357 0.761 RESID 392 (R): 0.426 0.084 0.304 0.794 0.704 -1.075 RESID 393 (A): 0.917 0.348 0.808 0.328 0.773 -0.059 RESID 394 (L): -0.500 0.320 -0.562 0.782 0.197 0.320 RESID 395 (R): -0.697 0.267 0.614 0.265 0.283 -0.546 RESID 396 (H): -0.523 0.056 -0.524 0.019 -0.116 -0.088 RESID 397 (Y): -2.944 0.241 0.860 1.049 0.644 -0.352 RESID 398 (Y): 3.677 0.665 2.382 -1.816 -0.228 0.828 RESID 399 (K): 2.123 -0.029 -0.274 0.174 0.167 -0.474 RESID 400 (L): -1.677 0.004 -0.346 0.203 2.233 -0.360 RESID 401 (N): 0.696 -0.030 -0.980 -0.419 0.326 0.412 RESID 402 (I): -2.098 0.024 0.643 1.107 0.567 -0.455 RESID 403 (I): 1.239 0.411 -0.409 -0.057 1.505 -0.105 RESID 404 (R): 2.443 0.181 0.953 -0.303 1.009 -0.212 RESID 405 (K): 4.254 -0.356 0.452 2.610 -1.038 0.194 RESID 406 (E): 2.216 -0.070 -0.606 0.396 1.745 -0.038 RESID 407 (P): ----- -0.058 0.812 0.389 1.099 ----- RESID 408 (G): -3.732 ----- -0.261 0.716 ----- 0.049 RESID 409 (Q): -3.285 0.054 -0.327 -0.574 1.827 -1.070 RESID 410 (R): 0.443 0.108 -0.903 -1.368 1.239 -0.420 RESID 411 (L): -1.324 -0.465 -1.723 1.399 -1.641 0.544 RESID 412 (L): -2.929 0.324 0.877 -0.331 2.385 -0.390 RESID 413 (F): -1.865 -0.084 -0.884 -0.282 1.684 -0.458 RESID 414 (R): -2.553 0.250 2.231 -0.108 2.245 0.597 RESID 415 (F): -3.040 0.321 0.050 -0.813 1.610 -0.620 RESID 416 (M): -1.486 0.442 -0.093 -2.603 -0.796 0.089 RESID 417 (K): 2.088 0.118 -0.230 -0.093 1.314 -0.046 RESID 418 (T): 0.097 -0.608 -0.122 1.023 -0.893 -0.647 RESID 419 (P): ----- -0.118 -1.318 -0.785 -0.007 ----- RESID 420 (D): -1.277 -0.128 0.307 -0.099 0.029 -0.630 RESID 421 (E): 0.981 -0.078 -0.591 -0.573 0.642 -0.145 RESID 422 (I): -0.389 -0.062 0.507 -1.901 0.224 -0.291 RESID 423 (M): 2.913 -0.035 -0.434 -0.410 0.625 -0.166 RESID 424 (S): -0.581 0.026 0.403 1.516 2.064 0.130 RESID 425 (G): 0.084 ----- -1.807 0.074 ----- 0.253 RESID 426 (R): -1.749 0.410 -0.355 -2.301 0.211 0.237 RESID 427 (T): 3.817 -0.193 -0.047 1.275 0.707 0.684 RESID 428 (D): -0.579 -0.011 -0.912 -1.744 -0.328 0.881 RESID 429 (R): 0.878 0.219 -1.778 -1.751 0.126 0.367 RESID 430 (L): -0.138 -0.057 -0.943 -1.754 0.218 -0.210 RESID 431 (E): 2.409 -0.030 -1.033 -0.915 0.589 0.182 RESID 432 (H): 2.335 0.074 -1.237 -1.521 -1.040 -0.008 RESID 433 (L): 5.524 0.058 -0.342 -0.261 0.324 0.286 RESID 434 (E): 1.875 0.137 -0.594 -0.511 0.400 0.420 RESID 435 (S): 0.769 0.153 -0.336 -0.670 0.002 0.539 DATA CS_STAT_INFO N RMS: 2.025 ppm Count: 96 Average Difference: -0.049 +/- 2.035 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 105 Average Difference: -0.048 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 101 Average Difference: 0.082 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 101 Average Difference: -0.060 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 97 Average Difference: -0.314 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 96 Average Difference: -0.041 +/- 0.498 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 121.223 2.308 RESID 335 (R): HA 4.411 4.411 4.549 -0.138 RESID 335 (R): C 176.473 176.473 175.661 0.812 RESID 335 (R): CA 56.571 56.571 54.960 1.611 RESID 335 (R): CB 31.352 31.352 31.375 -0.023 RESID 335 (R): H 9.347 9.347 8.355 0.992 RESID 336 (L): N 121.545 121.545 122.125 -0.580 RESID 336 (L): HA 4.293 4.293 4.283 0.010 RESID 336 (L): C 178.837 178.837 177.617 1.220 RESID 336 (L): CA 54.652 54.652 55.285 -0.633 RESID 336 (L): CB 43.365 43.365 41.771 1.594 RESID 336 (L): H 8.556 8.556 8.528 0.028 RESID 337 (L): HA 3.441 3.441 3.067 0.374 RESID 337 (L): C 177.908 177.908 178.319 -0.411 RESID 337 (L): CA 58.771 58.771 58.854 -0.083 RESID 337 (L): CB 40.192 40.192 41.819 -1.627 RESID 338 (W): N 114.624 114.624 116.172 -1.548 RESID 338 (W): HA 3.785 3.785 4.295 -0.510 RESID 338 (W): C 175.318 175.318 177.807 -2.489 RESID 338 (W): CA 59.891 59.891 59.792 0.099 RESID 338 (W): CB 28.359 28.359 28.277 0.082 RESID 338 (W): H 7.515 7.515 7.311 0.204 RESID 339 (D): HA 3.813 3.813 4.388 -0.575 RESID 339 (D): C 177.355 177.355 177.779 -0.424 RESID 339 (D): CA 56.291 56.291 56.700 -0.409 RESID 339 (D): CB 41.591 41.591 40.371 1.220 RESID 340 (Y): N 120.906 120.906 120.594 0.312 RESID 340 (Y): HA 3.897 3.897 4.078 -0.181 RESID 340 (Y): C 177.011 177.011 177.262 -0.251 RESID 340 (Y): CA 61.913 61.913 60.979 0.934 RESID 340 (Y): CB 39.482 39.482 38.728 0.754 RESID 340 (Y): H 8.005 8.005 8.038 -0.033 RESID 341 (V): N 115.016 115.016 118.236 -3.220 RESID 341 (V): HA 2.992 2.992 3.174 -0.182 RESID 341 (V): C 176.751 176.751 177.039 -0.288 RESID 341 (V): CA 66.910 66.910 66.500 0.410 RESID 341 (V): CB 30.968 30.968 30.995 -0.027 RESID 341 (V): H 8.287 8.287 8.124 0.163 RESID 342 (Y): N 119.030 119.030 119.512 -0.482 RESID 342 (Y): HA 3.641 3.641 3.860 -0.219 RESID 342 (Y): C 178.659 178.659 177.826 0.833 RESID 342 (Y): CA 63.010 63.010 62.305 0.705 RESID 342 (Y): CB 38.212 38.212 37.713 0.499 RESID 342 (Y): H 7.673 7.673 7.930 -0.257 RESID 343 (Q): N 119.113 119.113 118.642 0.471 RESID 343 (Q): HA 3.828 3.828 4.134 -0.306 RESID 343 (Q): C 179.955 179.955 178.190 1.765 RESID 343 (Q): CA 58.871 58.871 58.228 0.643 RESID 343 (Q): CB 27.514 27.514 27.955 -0.441 RESID 343 (Q): H 8.161 8.161 7.512 0.649 RESID 344 (L): N 121.401 121.401 120.776 0.625 RESID 344 (L): HA 3.611 3.611 4.001 -0.390 RESID 344 (L): C 179.789 179.789 179.376 0.413 RESID 344 (L): CA 58.043 58.043 57.033 1.010 RESID 344 (L): CB 41.598 41.598 41.526 0.072 RESID 344 (L): H 7.825 7.825 7.577 0.248 RESID 345 (L): N 116.853 116.853 118.028 -1.175 RESID 345 (L): HA 3.504 3.504 3.855 -0.351 RESID 345 (L): C 178.149 178.149 178.131 0.018 RESID 345 (L): CA 56.473 56.473 56.322 0.152 RESID 345 (L): CB 41.322 41.322 40.208 1.114 RESID 345 (L): H 7.503 7.503 8.363 -0.860 RESID 346 (S): N 112.491 112.491 111.296 1.195 RESID 346 (S): HA 4.522 4.522 4.642 -0.120 RESID 346 (S): C 172.441 172.441 174.030 -1.589 RESID 346 (S): CA 58.859 58.859 58.267 0.592 RESID 346 (S): CB 63.987 63.987 63.925 0.062 RESID 346 (S): H 7.277 7.277 7.328 -0.051 RESID 347 (D): N 122.161 122.161 121.122 1.039 RESID 347 (D): HA 4.966 4.966 4.855 0.111 RESID 347 (D): C 175.692 175.692 176.263 -0.571 RESID 347 (D): CA 52.805 52.805 53.251 -0.446 RESID 347 (D): CB 43.392 43.392 43.147 0.245 RESID 347 (D): H 7.345 7.345 7.488 -0.143 RESID 348 (S): N 120.164 120.164 122.515 -2.351 RESID 348 (S): HA 4.356 4.356 4.287 0.069 RESID 348 (S): C 176.200 176.200 175.443 0.757 RESID 348 (S): CA 61.207 61.207 59.360 1.847 RESID 348 (S): CB 63.226 63.226 63.271 -0.045 RESID 348 (S): H 8.686 8.686 8.863 -0.177 RESID 349 (R): N 122.701 122.701 118.845 3.856 RESID 349 (R): HA 4.105 4.105 3.960 0.145 RESID 349 (R): C 178.120 178.120 177.199 0.921 RESID 349 (R): CA 58.604 58.604 57.801 0.803 RESID 349 (R): CB 29.854 29.854 29.576 0.278 RESID 349 (R): H 8.597 8.597 7.789 0.808 RESID 350 (Y): N 116.257 116.257 116.325 -0.068 RESID 350 (Y): HA 4.884 4.884 4.595 0.289 RESID 350 (Y): C 176.977 176.977 175.569 1.408 RESID 350 (Y): CA 58.758 58.758 56.806 1.952 RESID 350 (Y): CB 37.602 37.602 38.142 -0.541 RESID 350 (Y): H 8.285 8.285 7.632 0.653 RESID 351 (E): N 120.807 120.807 120.491 0.316 RESID 351 (E): HA 4.454 4.454 4.448 0.006 RESID 351 (E): C 176.277 176.277 177.709 -1.432 RESID 351 (E): CA 59.135 59.135 58.320 0.815 RESID 351 (E): CB 29.674 29.674 28.648 1.026 RESID 351 (E): H 7.527 7.527 7.455 0.072 RESID 352 (N): N 114.501 114.501 115.464 -0.963 RESID 352 (N): HA 4.471 4.471 4.556 -0.085 RESID 352 (N): C 174.426 174.426 175.824 -1.398 RESID 352 (N): CA 54.002 54.002 54.776 -0.774 RESID 352 (N): CB 36.943 36.943 38.508 -1.565 RESID 352 (N): H 8.647 8.647 8.051 0.596 RESID 353 (F): N 115.528 115.528 115.632 -0.104 RESID 353 (F): HA 4.751 4.751 4.757 -0.006 RESID 353 (F): C 176.374 176.374 175.750 0.624 RESID 353 (F): CA 59.617 59.617 57.992 1.625 RESID 353 (F): CB 41.431 41.431 41.000 0.431 RESID 353 (F): H 8.578 8.578 7.713 0.865 RESID 354 (I): N 120.520 120.520 118.555 1.965 RESID 354 (I): HA 5.063 5.063 5.047 0.016 RESID 354 (I): C 170.331 170.331 172.959 -2.628 RESID 354 (I): CA 59.835 59.835 60.785 -0.950 RESID 354 (I): CB 40.605 40.605 41.821 -1.216 RESID 354 (I): H 8.436 8.436 8.410 0.026 RESID 355 (R): N 121.401 121.401 121.700 -0.299 RESID 355 (R): HA 4.916 4.916 4.817 0.099 RESID 355 (R): C 175.099 175.099 174.006 1.093 RESID 355 (R): CA 54.461 54.461 54.936 -0.475 RESID 355 (R): CB 33.662 33.662 33.741 -0.079 RESID 355 (R): H 8.668 8.668 8.947 -0.279 RESID 356 (W): N 122.022 122.022 123.846 -1.824 RESID 356 (W): HA 4.894 4.894 4.894 0.000 RESID 356 (W): C 176.606 176.606 176.953 -0.347 RESID 356 (W): CA 57.835 57.835 57.471 0.364 RESID 356 (W): CB 30.564 30.564 29.552 1.012 RESID 356 (W): H 9.149 9.149 9.000 0.149 RESID 357 (E): N 125.415 125.415 125.440 -0.025 RESID 357 (E): HA 4.686 4.686 4.378 0.308 RESID 357 (E): C 176.709 176.709 176.277 0.432 RESID 357 (E): CA 56.939 56.939 58.195 -1.256 RESID 357 (E): CB 31.545 31.545 30.655 0.890 RESID 357 (E): H 9.524 9.524 8.655 0.869 RESID 358 (D): N 116.214 116.214 118.894 -2.680 RESID 358 (D): HA 4.759 4.759 4.866 -0.107 RESID 358 (D): C 176.124 176.124 175.503 0.621 RESID 358 (D): CA 53.481 53.481 53.322 0.159 RESID 358 (D): CB 41.921 41.921 42.341 -0.420 RESID 358 (D): H 7.828 7.828 8.168 -0.340 RESID 359 (K): N 127.750 127.750 125.618 2.132 RESID 359 (K): HA 3.162 3.162 2.942 0.220 RESID 359 (K): C 178.683 178.683 178.068 0.615 RESID 359 (K): CA 60.173 60.173 58.777 1.396 RESID 359 (K): CB 32.728 32.728 32.135 0.593 RESID 359 (K): H 9.221 9.221 8.622 0.599 RESID 360 (E): N 119.608 119.608 117.338 2.270 RESID 360 (E): HA 3.923 3.923 4.075 -0.152 RESID 360 (E): C 178.598 178.598 177.652 0.946 RESID 360 (E): CA 59.512 59.512 58.009 1.503 RESID 360 (E): CB 29.188 29.188 29.262 -0.074 RESID 360 (E): H 8.343 8.343 8.239 0.104 RESID 361 (S): N 113.313 113.313 113.583 -0.270 RESID 361 (S): HA 4.485 4.485 4.591 -0.106 RESID 361 (S): C 172.284 172.284 173.354 -1.070 RESID 361 (S): CA 58.745 58.745 58.332 0.413 RESID 361 (S): CB 63.728 63.728 63.787 -0.059 RESID 361 (S): H 7.466 7.466 8.098 -0.632 RESID 362 (K): N 115.197 115.197 118.620 -3.423 RESID 362 (K): HA 3.894 3.894 3.774 0.120 RESID 362 (K): C 175.489 175.489 174.870 0.619 RESID 362 (K): CA 57.641 57.641 57.453 0.188 RESID 362 (K): CB 29.811 29.811 30.069 -0.258 RESID 362 (K): H 7.741 7.741 7.412 0.329 RESID 363 (I): N 118.359 118.359 118.972 -0.613 RESID 363 (I): HA 5.356 5.356 5.198 0.158 RESID 363 (I): C 177.019 177.019 175.558 1.461 RESID 363 (I): CA 60.455 60.455 60.802 -0.347 RESID 363 (I): CB 40.081 40.081 40.238 -0.157 RESID 363 (I): H 8.268 8.268 8.513 -0.245 RESID 364 (F): N 128.287 128.287 125.294 2.993 RESID 364 (F): HA 5.576 5.576 5.697 -0.121 RESID 364 (F): C 170.447 170.447 172.937 -2.490 RESID 364 (F): CA 55.128 55.128 55.562 -0.434 RESID 364 (F): CB 44.010 44.010 42.916 1.094 RESID 364 (F): H 9.962 9.962 9.498 0.464 RESID 365 (R): N 120.900 120.900 122.175 -1.275 RESID 365 (R): HA 5.486 5.486 5.066 0.420 RESID 365 (R): C 176.462 176.462 175.495 0.967 RESID 365 (R): CA 53.609 53.609 53.741 -0.132 RESID 365 (R): CB 36.518 36.518 32.774 3.744 RESID 365 (R): H 9.427 9.427 9.299 0.128 RESID 366 (I): N 125.534 125.534 128.316 -2.782 RESID 366 (I): HA 4.209 4.209 4.173 0.036 RESID 366 (I): C 173.899 173.899 175.465 -1.566 RESID 366 (I): CA 63.033 63.033 62.617 0.416 RESID 366 (I): CB 37.889 37.889 37.489 0.400 RESID 366 (I): H 8.643 8.643 9.115 -0.472 RESID 367 (V): N 129.194 129.194 127.336 1.858 RESID 367 (V): HA 3.679 3.679 3.926 -0.247 RESID 367 (V): C 175.919 175.919 176.386 -0.467 RESID 367 (V): CA 64.068 64.068 63.897 0.171 RESID 367 (V): CB 32.884 32.884 32.110 0.774 RESID 367 (V): H 7.841 7.841 8.235 -0.394 RESID 368 (D): N 114.969 114.969 118.079 -3.110 RESID 368 (D): HA 5.222 5.222 4.990 0.232 RESID 368 (D): C 173.227 173.227 174.558 -1.331 RESID 368 (D): CA 50.238 50.238 51.504 -1.266 RESID 368 (D): CB 42.181 42.181 42.661 -0.480 RESID 368 (D): H 7.316 7.316 7.934 -0.618 RESID 369 (P): HA 3.809 3.809 4.052 -0.243 RESID 369 (P): C 177.958 177.958 178.243 -0.285 RESID 369 (P): CA 65.612 65.612 65.019 0.593 RESID 369 (P): CB 31.068 31.068 31.659 -0.591 RESID 370 (N): N 115.480 115.480 116.815 -1.335 RESID 370 (N): HA 4.604 4.604 4.412 0.192 RESID 370 (N): C 178.566 178.566 177.513 1.053 RESID 370 (N): CA 56.471 56.471 57.043 -0.572 RESID 370 (N): CB 38.068 38.068 38.069 -0.001 RESID 370 (N): H 8.094 8.094 8.390 -0.296 RESID 371 (G): N 111.371 111.371 107.705 3.666 RESID 371 (G): C 176.018 176.018 175.716 0.302 RESID 371 (G): CA 47.862 47.862 46.214 1.648 RESID 371 (G): H 8.632 8.632 8.946 -0.314 RESID 372 (L): N 122.901 122.901 122.174 0.727 RESID 372 (L): HA 4.035 4.035 4.220 -0.185 RESID 372 (L): C 177.704 177.704 178.669 -0.965 RESID 372 (L): CA 57.913 57.913 56.953 0.960 RESID 372 (L): CB 42.136 42.136 41.330 0.806 RESID 372 (L): H 8.876 8.876 7.817 1.059 RESID 373 (A): N 120.103 120.103 121.983 -1.880 RESID 373 (A): HA 4.462 4.462 4.182 0.280 RESID 373 (A): C 179.091 179.091 179.088 0.003 RESID 373 (A): CA 55.441 55.441 55.394 0.047 RESID 373 (A): CB 18.098 18.098 18.533 -0.435 RESID 373 (A): H 8.062 8.062 8.671 -0.609 RESID 374 (R): N 118.071 118.071 119.038 -0.967 RESID 374 (R): HA 4.117 4.117 4.081 0.036 RESID 374 (R): C 179.414 179.414 178.426 0.988 RESID 374 (R): CA 59.297 59.297 58.960 0.337 RESID 374 (R): CB 30.069 30.069 29.717 0.352 RESID 374 (R): H 7.725 7.725 7.691 0.034 RESID 375 (L): N 121.601 121.601 120.934 0.667 RESID 375 (L): HA 4.015 4.015 4.206 -0.191 RESID 375 (L): C 180.087 180.087 178.953 1.134 RESID 375 (L): CA 58.553 58.553 58.248 0.305 RESID 375 (L): CB 41.495 41.495 41.373 0.122 RESID 375 (L): H 7.877 7.877 7.460 0.417 RESID 376 (W): N 121.543 121.543 121.142 0.401 RESID 376 (W): HA 4.333 4.333 3.940 0.393 RESID 376 (W): C 177.572 177.572 178.466 -0.894 RESID 376 (W): CA 59.091 59.091 59.259 -0.168 RESID 376 (W): CB 30.305 30.305 29.766 0.539 RESID 376 (W): H 8.615 8.615 8.256 0.359 RESID 377 (G): N 105.532 105.532 105.689 -0.157 RESID 377 (G): C 176.057 176.057 176.013 0.044 RESID 377 (G): CA 48.035 48.035 46.640 1.395 RESID 377 (G): H 8.877 8.877 8.830 0.047 RESID 378 (N): N 119.996 119.996 119.647 0.349 RESID 378 (N): HA 4.403 4.403 4.495 -0.092 RESID 378 (N): C 178.112 178.112 176.714 1.398 RESID 378 (N): CA 56.229 56.229 55.916 0.313 RESID 378 (N): CB 38.272 38.272 38.677 -0.405 RESID 378 (N): H 8.176 8.176 8.050 0.126 RESID 379 (H): N 121.459 121.459 118.776 2.683 RESID 379 (H): HA 4.129 4.129 4.366 -0.237 RESID 379 (H): C 175.858 175.858 176.348 -0.490 RESID 379 (H): CA 59.234 59.234 58.791 0.443 RESID 379 (H): CB 29.473 29.473 29.905 -0.432 RESID 379 (H): H 8.138 8.138 8.459 -0.321 RESID 380 (K): N 115.130 115.130 116.148 -1.018 RESID 380 (K): HA 3.797 3.797 4.007 -0.210 RESID 380 (K): C 175.468 175.468 175.615 -0.147 RESID 380 (K): CA 54.085 54.085 55.693 -1.608 RESID 380 (K): CB 30.887 30.887 32.766 -1.879 RESID 380 (K): H 7.552 7.552 7.646 -0.094 RESID 381 (N): N 116.632 116.632 117.809 -1.177 RESID 381 (N): HA 4.264 4.264 4.284 -0.020 RESID 381 (N): C 174.332 174.332 173.800 0.532 RESID 381 (N): CA 54.189 54.189 53.931 0.258 RESID 381 (N): CB 37.343 37.343 37.499 -0.156 RESID 381 (N): H 7.715 7.715 7.801 -0.086 RESID 382 (R): N 117.701 117.701 119.335 -1.634 RESID 382 (R): HA 4.583 4.583 4.643 -0.060 RESID 382 (R): C 176.172 176.172 177.114 -0.942 RESID 382 (R): CA 54.167 54.167 54.131 0.036 RESID 382 (R): CB 31.882 31.882 30.834 1.048 RESID 382 (R): H 8.465 8.465 7.875 0.590 RESID 383 (T): N 114.338 114.338 119.506 -5.168 RESID 383 (T): HA 4.208 4.208 4.094 0.114 RESID 383 (T): C 174.496 174.496 175.159 -0.663 RESID 383 (T): CA 62.345 62.345 64.661 -2.316 RESID 383 (T): CB 69.699 69.699 68.917 0.782 RESID 383 (T): H 8.274 8.274 8.751 -0.477 RESID 384 (N): N 119.031 119.031 118.200 0.831 RESID 384 (N): HA 4.607 4.607 4.771 -0.164 RESID 384 (N): C 174.829 174.829 173.627 1.202 RESID 384 (N): CA 53.155 53.155 52.934 0.221 RESID 384 (N): CB 37.871 37.871 38.425 -0.554 RESID 384 (N): H 8.457 8.457 8.176 0.281 RESID 385 (M): N 119.922 119.922 119.427 0.495 RESID 385 (M): HA 4.558 4.558 4.434 0.124 RESID 385 (M): C 174.921 174.921 175.093 -0.172 RESID 385 (M): CA 55.271 55.271 56.278 -1.007 RESID 385 (M): CB 30.991 30.991 32.923 -1.932 RESID 385 (M): H 8.073 8.073 7.418 0.655 RESID 386 (T): N 113.771 113.771 114.188 -0.417 RESID 386 (T): HA 4.693 4.693 4.626 0.067 RESID 386 (T): C 175.459 175.459 174.637 0.822 RESID 386 (T): CA 59.043 59.043 60.096 -1.053 RESID 386 (T): CB 72.393 72.393 71.972 0.421 RESID 386 (T): H 7.076 7.076 7.672 -0.596 RESID 387 (Y): N 123.521 123.521 122.187 1.334 RESID 387 (Y): HA 4.127 4.127 4.196 -0.069 RESID 387 (Y): C 177.432 177.432 176.998 0.434 RESID 387 (Y): CA 62.527 62.527 61.168 1.359 RESID 387 (Y): CB 37.289 37.289 38.445 -1.156 RESID 387 (Y): H 9.726 9.726 8.853 0.873 RESID 388 (E): N 121.083 121.083 119.681 1.402 RESID 388 (E): HA 3.825 3.825 3.816 0.009 RESID 388 (E): C 179.225 179.225 178.922 0.303 RESID 388 (E): CA 60.476 60.476 60.187 0.289 RESID 388 (E): CB 29.087 29.087 28.866 0.221 RESID 388 (E): H 8.843 8.843 8.817 0.026 RESID 389 (K): N 119.209 119.209 119.354 -0.145 RESID 389 (K): HA 3.971 3.971 4.000 -0.029 RESID 389 (K): C 179.944 179.944 178.952 0.992 RESID 389 (K): CA 59.897 59.897 58.803 1.094 RESID 389 (K): CB 33.359 33.359 31.990 1.369 RESID 389 (K): H 7.605 7.605 8.016 -0.411 RESID 390 (M): N 122.401 122.401 120.079 2.322 RESID 390 (M): HA 3.944 3.944 3.857 0.087 RESID 390 (M): C 177.716 177.716 177.333 0.383 RESID 390 (M): CA 59.547 59.547 59.064 0.483 RESID 390 (M): CB 33.315 33.315 32.244 1.071 RESID 390 (M): H 8.229 8.229 7.514 0.715 RESID 391 (S): N 114.652 114.652 114.793 -0.141 RESID 391 (S): HA 3.771 3.771 3.699 0.072 RESID 391 (S): C 176.449 176.449 176.270 0.179 RESID 391 (S): CA 61.554 61.554 61.215 0.339 RESID 391 (S): CB 62.278 62.278 62.717 -0.439 RESID 391 (S): H 8.829 8.829 8.133 0.696 RESID 392 (R): N 122.213 122.213 120.173 2.040 RESID 392 (R): HA 3.945 3.945 3.844 0.101 RESID 392 (R): C 178.600 178.600 178.285 0.315 RESID 392 (R): CA 59.571 59.571 58.553 1.018 RESID 392 (R): CB 29.914 29.914 29.222 0.692 RESID 392 (R): H 7.413 7.413 7.885 -0.472 RESID 393 (A): N 122.327 122.327 121.817 0.510 RESID 393 (A): HA 4.157 4.157 3.737 0.420 RESID 393 (A): C 180.147 180.147 179.135 1.012 RESID 393 (A): CA 54.749 54.749 54.581 0.168 RESID 393 (A): CB 18.529 18.529 17.884 0.645 RESID 393 (A): H 7.256 7.256 7.348 -0.092 RESID 394 (L): N 117.582 117.582 117.992 -0.410 RESID 394 (L): HA 3.769 3.769 3.495 0.274 RESID 394 (L): C 178.139 178.139 178.690 -0.551 RESID 394 (L): CA 58.012 58.012 57.206 0.806 RESID 394 (L): CB 41.396 41.396 41.185 0.211 RESID 394 (L): H 7.768 7.768 7.544 0.224 RESID 395 (R): N 116.204 116.204 117.162 -0.958 RESID 395 (R): HA 3.445 3.445 3.277 0.168 RESID 395 (R): C 179.423 179.423 178.801 0.622 RESID 395 (R): CA 58.829 58.829 58.270 0.559 RESID 395 (R): CB 29.776 29.776 29.145 0.631 RESID 395 (R): H 7.595 7.595 8.213 -0.618 RESID 396 (H): N 118.573 118.573 119.346 -0.773 RESID 396 (H): HA 4.401 4.401 4.297 0.104 RESID 396 (H): C 177.218 177.218 177.815 -0.597 RESID 396 (H): CA 58.821 58.821 59.073 -0.252 RESID 396 (H): CB 29.753 29.753 29.746 0.007 RESID 396 (H): H 7.362 7.362 7.895 -0.533 RESID 397 (Y): N 115.773 115.773 118.778 -3.005 RESID 397 (Y): HA 4.259 4.259 4.113 0.146 RESID 397 (Y): C 178.802 178.802 178.189 0.613 RESID 397 (Y): CA 60.329 60.329 59.569 0.759 RESID 397 (Y): CB 37.379 37.379 36.664 0.715 RESID 397 (Y): H 7.568 7.568 7.846 -0.278 RESID 398 (Y): N 121.825 121.825 118.988 2.837 RESID 398 (Y): HA 5.413 5.413 5.081 0.332 RESID 398 (Y): C 181.169 181.169 179.055 2.114 RESID 398 (Y): CA 57.775 57.775 58.699 -0.924 RESID 398 (Y): CB 36.972 36.972 37.430 -0.458 RESID 398 (Y): H 8.116 8.116 7.495 0.621 RESID 399 (K): N 120.934 120.934 118.497 2.437 RESID 399 (K): HA 4.127 4.127 4.203 -0.076 RESID 399 (K): C 177.928 177.928 178.105 -0.177 RESID 399 (K): CA 58.912 58.912 58.765 0.147 RESID 399 (K): CB 32.188 32.188 32.367 -0.179 RESID 399 (K): H 7.771 7.771 7.597 0.174 RESID 400 (L): N 116.022 116.022 118.243 -2.221 RESID 400 (L): HA 4.291 4.291 4.296 -0.005 RESID 400 (L): C 175.827 175.827 175.945 -0.118 RESID 400 (L): CA 54.675 54.675 54.450 0.225 RESID 400 (L): CB 43.081 43.081 40.914 2.167 RESID 400 (L): H 7.144 7.144 7.665 -0.521 RESID 401 (N): N 115.201 115.201 113.424 1.777 RESID 401 (N): HA 4.352 4.352 4.379 -0.027 RESID 401 (N): C 173.517 173.517 174.950 -1.433 RESID 401 (N): CA 54.602 54.602 54.949 -0.346 RESID 401 (N): CB 37.381 37.381 36.554 0.827 RESID 401 (N): H 8.047 8.047 7.703 0.344 RESID 402 (I): N 113.907 113.907 115.282 -1.375 RESID 402 (I): HA 4.059 4.059 3.971 0.088 RESID 402 (I): C 176.279 176.279 175.568 0.711 RESID 402 (I): CA 63.797 63.797 62.842 0.955 RESID 402 (I): CB 40.395 40.395 39.556 0.839 RESID 402 (I): H 7.986 7.986 8.369 -0.383 RESID 403 (I): N 116.766 116.766 116.091 0.675 RESID 403 (I): HA 5.042 5.042 4.809 0.233 RESID 403 (I): C 173.945 173.945 174.213 -0.268 RESID 403 (I): CA 59.247 59.247 59.337 -0.090 RESID 403 (I): CB 43.414 43.414 42.213 1.201 RESID 403 (I): H 7.042 7.042 7.443 -0.401 RESID 404 (R): N 123.256 123.256 122.698 0.558 RESID 404 (R): HA 4.751 4.751 4.641 0.110 RESID 404 (R): C 174.757 174.757 174.014 0.743 RESID 404 (R): CA 54.274 54.274 54.193 0.081 RESID 404 (R): CB 34.492 34.492 34.512 -0.020 RESID 404 (R): H 8.931 8.931 9.299 -0.368 RESID 405 (K): N 125.627 125.627 121.628 3.999 RESID 405 (K): HA 4.076 4.076 4.377 -0.301 RESID 405 (K): C 176.481 176.481 176.085 0.396 RESID 405 (K): CA 56.446 56.446 53.981 2.465 RESID 405 (K): CB 32.758 32.758 33.752 -0.994 RESID 405 (K): H 8.294 8.294 8.098 0.196 RESID 406 (E): N 128.187 128.187 125.602 2.585 RESID 406 (E): HA 4.447 4.447 4.494 -0.047 RESID 406 (E): C 174.401 174.401 175.066 -0.665 RESID 406 (E): CA 53.751 53.751 53.418 0.333 RESID 406 (E): CB 29.951 29.951 28.060 1.891 RESID 406 (E): H 8.016 8.016 8.299 -0.283 RESID 407 (P): HA 4.288 4.288 4.362 -0.074 RESID 407 (P): C 177.654 177.654 177.039 0.615 RESID 407 (P): CA 63.433 63.433 62.878 0.555 RESID 407 (P): CB 32.152 32.152 30.929 1.223 RESID 408 (G): N 109.679 109.679 113.447 -3.768 RESID 408 (G): C 173.976 173.976 173.864 0.112 RESID 408 (G): CA 45.539 45.539 45.055 0.484 RESID 408 (G): H 8.514 8.514 8.619 -0.105 RESID 409 (Q): N 116.897 116.897 118.166 -1.269 RESID 409 (Q): HA 4.489 4.489 4.514 -0.025 RESID 409 (Q): C 175.371 175.371 175.114 0.257 RESID 409 (Q): CA 54.472 54.472 54.421 0.051 RESID 409 (Q): CB 31.301 31.301 30.625 0.676 RESID 409 (Q): H 7.572 7.572 8.556 -0.984 RESID 410 (R): N 120.458 120.458 119.020 1.438 RESID 410 (R): HA 4.275 4.275 4.411 -0.136 RESID 410 (R): C 176.227 176.227 177.209 -0.982 RESID 410 (R): CA 56.891 56.891 57.152 -0.261 RESID 410 (R): CB 31.475 31.475 30.748 0.727 RESID 410 (R): H 8.254 8.254 8.416 -0.162 RESID 411 (L): N 119.424 119.424 120.066 -0.642 RESID 411 (L): HA 4.048 4.048 4.501 -0.453 RESID 411 (L): C 173.277 173.277 175.232 -1.955 RESID 411 (L): CA 55.111 55.111 53.870 1.240 RESID 411 (L): CB 40.298 40.298 41.380 -1.082 RESID 411 (L): H 8.467 8.467 7.997 0.470 RESID 412 (L): N 119.126 119.126 121.751 -2.625 RESID 412 (L): HA 5.036 5.036 4.692 0.344 RESID 412 (L): C 175.323 175.323 174.703 0.620 RESID 412 (L): CA 53.175 53.175 53.590 -0.415 RESID 412 (L): CB 45.482 45.482 43.019 2.463 RESID 412 (L): H 6.769 6.769 7.161 -0.392 RESID 413 (F): N 122.107 122.107 123.325 -1.218 RESID 413 (F): HA 4.848 4.848 4.846 0.002 RESID 413 (F): C 172.764 172.764 173.546 -0.782 RESID 413 (F): CA 55.848 55.848 56.305 -0.457 RESID 413 (F): CB 44.675 44.675 43.034 1.641 RESID 413 (F): H 8.648 8.648 9.019 -0.371 RESID 414 (R): N 119.466 119.466 121.663 -2.197 RESID 414 (R): HA 5.578 5.578 5.225 0.353 RESID 414 (R): C 177.476 177.476 175.103 2.373 RESID 414 (R): CA 54.198 54.198 54.126 0.072 RESID 414 (R): CB 36.128 36.128 33.198 2.930 RESID 414 (R): H 9.117 9.117 9.030 0.087 RESID 415 (F): N 124.357 124.357 128.330 -3.973 RESID 415 (F): HA 5.037 5.037 4.842 0.195 RESID 415 (F): C 176.084 176.084 176.485 -0.401 RESID 415 (F): CA 59.719 59.719 59.686 0.033 RESID 415 (F): CB 40.812 40.812 39.144 1.668 RESID 415 (F): H 8.984 8.984 9.627 -0.643 RESID 416 (M): N 121.301 121.301 124.964 -3.663 RESID 416 (M): HA 4.670 4.670 4.198 0.472 RESID 416 (M): C 176.543 176.543 176.419 0.124 RESID 416 (M): CA 54.863 54.863 58.573 -3.710 RESID 416 (M): CB 31.711 31.711 33.100 -1.389 RESID 416 (M): H 8.671 8.671 8.603 0.068 RESID 417 (K): N 117.759 117.759 116.181 1.578 RESID 417 (K): HA 4.856 4.856 4.692 0.164 RESID 417 (K): C 175.445 175.445 175.054 0.391 RESID 417 (K): CA 54.550 54.550 54.775 -0.225 RESID 417 (K): CB 37.828 37.828 36.338 1.490 RESID 417 (K): H 7.656 7.656 7.606 0.050 RESID 418 (T): N 112.506 112.506 113.148 -0.642 RESID 418 (T): HA 4.372 4.372 5.093 -0.721 RESID 418 (T): C 173.594 173.594 174.112 -0.518 RESID 418 (T): CA 59.640 59.640 58.717 0.923 RESID 418 (T): CB 68.065 68.065 68.708 -0.643 RESID 418 (T): H 8.685 8.685 8.608 0.077 RESID 419 (P): HA 3.748 3.748 3.830 -0.082 RESID 419 (P): C 177.219 177.219 178.570 -1.351 RESID 419 (P): CA 65.592 65.592 66.653 -1.061 RESID 419 (P): CB 31.739 31.739 31.786 -0.047 RESID 420 (D): N 114.631 114.631 115.028 -0.397 RESID 420 (D): HA 4.265 4.265 4.403 -0.138 RESID 420 (D): C 177.962 177.962 177.378 0.584 RESID 420 (D): CA 56.371 56.371 56.971 -0.600 RESID 420 (D): CB 40.662 40.662 40.689 -0.027 RESID 420 (D): H 7.962 7.962 8.623 -0.661 RESID 421 (E): N 119.501 119.501 118.102 1.399 RESID 421 (E): HA 4.043 4.043 4.076 -0.033 RESID 421 (E): C 178.599 178.599 179.011 -0.412 RESID 421 (E): CA 58.113 58.113 58.559 -0.446 RESID 421 (E): CB 30.721 30.721 29.921 0.800 RESID 421 (E): H 7.661 7.661 7.692 -0.031 RESID 422 (I): N 120.594 120.594 120.489 0.105 RESID 422 (I): HA 3.641 3.641 3.607 0.034 RESID 422 (I): C 177.752 177.752 178.115 -0.363 RESID 422 (I): CA 62.931 62.931 65.325 -2.394 RESID 422 (I): CB 38.185 38.185 37.803 0.382 RESID 422 (I): H 7.861 7.861 8.223 -0.362 RESID 423 (M): N 119.187 119.187 115.636 3.551 RESID 423 (M): HA 4.391 4.391 4.351 0.040 RESID 423 (M): C 176.982 176.982 176.912 0.070 RESID 423 (M): CA 56.491 56.491 57.056 -0.565 RESID 423 (M): CB 32.584 32.584 32.072 0.512 RESID 423 (M): H 8.158 8.158 8.368 -0.210 RESID 424 (S): N 114.933 114.933 113.565 1.368 RESID 424 (S): HA 4.394 4.394 4.315 0.079 RESID 424 (S): C 175.238 175.238 174.615 0.623 RESID 424 (S): CA 59.423 59.423 58.568 0.855 RESID 424 (S): CB 63.695 63.695 63.062 0.633 RESID 424 (S): H 7.854 7.854 7.440 0.414 RESID 425 (G): N 110.045 110.045 108.218 1.827 RESID 425 (G): C 174.194 174.194 176.399 -2.205 RESID 425 (G): CA 45.432 45.432 45.346 0.086 RESID 425 (G): H 8.061 8.061 7.477 0.584 RESID 426 (R): N 119.987 119.987 123.185 -3.198 RESID 426 (R): HA 4.475 4.475 4.087 0.388 RESID 426 (R): C 177.308 177.308 177.729 -0.421 RESID 426 (R): CA 56.195 56.195 58.801 -2.606 RESID 426 (R): CB 30.354 30.354 30.325 0.029 RESID 426 (R): H 8.092 8.092 8.119 -0.027 RESID 427 (T): N 114.398 114.398 111.125 3.273 RESID 427 (T): HA 4.298 4.298 4.537 -0.239 RESID 427 (T): C 174.913 174.913 174.541 0.372 RESID 427 (T): CA 62.673 62.673 60.898 1.775 RESID 427 (T): CB 69.473 69.473 68.750 0.723 RESID 427 (T): H 8.319 8.319 7.623 0.696 RESID 428 (D): N 121.983 121.983 123.003 -1.020 RESID 428 (D): HA 4.508 4.508 4.531 -0.023 RESID 428 (D): C 176.956 176.956 177.416 -0.460 RESID 428 (D): CA 55.433 55.433 57.363 -1.930 RESID 428 (D): CB 40.746 40.746 41.324 -0.578 RESID 428 (D): H 8.488 8.488 7.948 0.540 RESID 429 (R): N 119.821 119.821 117.375 2.446 RESID 429 (R): HA 4.277 4.277 4.230 0.047 RESID 429 (R): C 177.078 177.078 179.103 -2.025 RESID 429 (R): CA 56.984 56.984 58.106 -1.122 RESID 429 (R): CB 30.224 30.224 30.165 0.059 RESID 429 (R): H 8.088 8.088 7.827 0.261 RESID 430 (L): N 120.887 120.887 121.771 -0.884 RESID 430 (L): HA 4.176 4.176 4.228 -0.052 RESID 430 (L): C 177.732 177.732 178.406 -0.674 RESID 430 (L): CA 56.324 56.324 58.031 -1.707 RESID 430 (L): CB 42.262 42.262 42.027 0.235 RESID 430 (L): H 7.945 7.945 7.992 -0.047 RESID 431 (E): N 119.799 119.799 116.551 3.248 RESID 431 (E): HA 4.082 4.082 4.057 0.025 RESID 431 (E): C 177.281 177.281 178.072 -0.791 RESID 431 (E): CA 58.011 58.011 58.833 -0.822 RESID 431 (E): CB 30.191 30.191 29.343 0.848 RESID 431 (E): H 8.268 8.268 7.950 0.318 RESID 432 (H): N 118.048 118.048 116.283 1.765 RESID 432 (H): HA 4.584 4.584 4.502 0.082 RESID 432 (H): C 175.678 175.678 177.696 -2.018 RESID 432 (H): CA 56.571 56.571 58.567 -1.996 RESID 432 (H): CB 29.352 29.352 30.784 -1.432 RESID 432 (H): H 8.166 8.166 7.850 0.316 RESID 433 (L): N 122.228 122.228 119.343 2.885 RESID 433 (L): HA 4.176 4.176 4.339 -0.163 RESID 433 (L): C 177.904 177.904 178.522 -0.618 RESID 433 (L): CA 56.237 56.237 57.733 -1.496 RESID 433 (L): CB 42.305 42.305 41.930 0.375 RESID 433 (L): H 8.072 8.072 7.684 0.388 RESID 434 (E): N 119.413 119.413 115.626 3.787 RESID 434 (E): HA 4.309 4.309 4.353 -0.044 RESID 434 (E): C 176.560 176.560 176.287 0.273 RESID 434 (E): CA 57.098 57.098 56.659 0.439 RESID 434 (E): CB 30.301 30.301 29.066 1.235 RESID 434 (E): H 8.331 8.331 7.992 0.339 RESID 435 (S): N 115.859 115.859 113.283 2.576 RESID 435 (S): HA 4.443 4.443 4.523 -0.080 RESID 435 (S): C 173.630 173.630 175.213 -1.583 RESID 435 (S): CA 58.591 58.591 58.431 0.161 RESID 435 (S): CB 64.066 64.066 64.444 -0.377 RESID 435 (S): H 7.976 7.976 7.639 0.337 N HA C CA CB H RESID 336 (L): -0.580 0.010 1.220 -0.633 1.594 0.028 RESID 337 (L): ----- 0.374 -0.411 -0.083 -1.627 ----- RESID 338 (W): -1.548 -0.510 -2.489 0.099 0.082 0.204 RESID 339 (D): ----- -0.575 -0.424 -0.409 1.220 ----- RESID 340 (Y): 0.312 -0.181 -0.251 0.934 0.754 -0.033 RESID 341 (V): -3.220 -0.182 -0.288 0.410 -0.027 0.163 RESID 342 (Y): -0.482 -0.219 0.833 0.705 0.499 -0.257 RESID 343 (Q): 0.471 -0.306 1.765 0.643 -0.441 0.649 RESID 344 (L): 0.625 -0.390 0.413 1.010 0.072 0.248 RESID 345 (L): -1.175 -0.351 0.018 0.152 1.114 -0.860 RESID 346 (S): 1.195 -0.120 -1.589 0.592 0.062 -0.051 RESID 347 (D): 1.039 0.111 -0.571 -0.446 0.245 -0.143 RESID 348 (S): -2.351 0.069 0.757 1.847 -0.045 -0.177 RESID 349 (R): 3.856 0.145 0.921 0.803 0.278 0.808 RESID 350 (Y): -0.068 0.289 1.408 1.952 -0.541 0.653 RESID 351 (E): 0.316 0.006 -1.432 0.815 1.026 0.072 RESID 352 (N): -0.963 -0.085 -1.398 -0.774 -1.565 0.596 RESID 353 (F): -0.104 -0.006 0.624 1.625 0.431 0.865 RESID 354 (I): 1.965 0.016 -2.628 -0.950 -1.216 0.026 RESID 355 (R): -0.299 0.099 1.093 -0.475 -0.079 -0.279 RESID 356 (W): -1.824 0.000 -0.347 0.364 1.012 0.149 RESID 357 (E): -0.025 0.308 0.432 -1.256 0.890 0.869 RESID 358 (D): -2.680 -0.107 0.621 0.159 -0.420 -0.340 RESID 359 (K): 2.132 0.220 0.615 1.396 0.593 0.599 RESID 360 (E): 2.270 -0.152 0.946 1.503 -0.074 0.104 RESID 361 (S): -0.270 -0.106 -1.070 0.413 -0.059 -0.632 RESID 362 (K): -3.423 0.120 0.619 0.188 -0.258 0.329 RESID 363 (I): -0.613 0.158 1.461 -0.347 -0.157 -0.245 RESID 364 (F): 2.993 -0.121 -2.490 -0.434 1.094 0.464 RESID 365 (R): -1.275 0.420 0.967 -0.132 3.744 0.128 RESID 366 (I): -2.782 0.036 -1.566 0.416 0.400 -0.472 RESID 367 (V): 1.858 -0.247 -0.467 0.171 0.774 -0.394 RESID 368 (D): -3.110 0.232 -1.331 -1.266 -0.480 -0.618 RESID 369 (P): ----- -0.243 -0.285 0.593 -0.591 ----- RESID 370 (N): -1.335 0.192 1.053 -0.572 -0.001 -0.296 RESID 371 (G): 3.666 ----- 0.302 1.648 ----- -0.314 RESID 372 (L): 0.727 -0.185 -0.965 0.960 0.806 1.059 RESID 373 (A): -1.880 0.280 0.003 0.047 -0.435 -0.609 RESID 374 (R): -0.967 0.036 0.988 0.337 0.352 0.034 RESID 375 (L): 0.667 -0.191 1.134 0.305 0.122 0.417 RESID 376 (W): 0.401 0.393 -0.894 -0.168 0.539 0.359 RESID 377 (G): -0.157 ----- 0.044 1.395 ----- 0.047 RESID 378 (N): 0.349 -0.092 1.398 0.313 -0.405 0.126 RESID 379 (H): 2.683 -0.237 -0.490 0.443 -0.432 -0.321 RESID 380 (K): -1.018 -0.210 -0.147 -1.608 -1.879 -0.094 RESID 381 (N): -1.177 -0.020 0.532 0.258 -0.156 -0.086 RESID 382 (R): -1.634 -0.060 -0.942 0.036 1.048 0.590 RESID 383 (T): -5.168 0.114 -0.663 -2.316 0.782 -0.477 RESID 384 (N): 0.831 -0.164 1.202 0.221 -0.554 0.281 RESID 385 (M): 0.495 0.124 -0.172 -1.007 -1.932 0.655 RESID 386 (T): -0.417 0.067 0.822 -1.053 0.421 -0.596 RESID 387 (Y): 1.334 -0.069 0.434 1.359 -1.156 0.873 RESID 388 (E): 1.402 0.009 0.303 0.289 0.221 0.026 RESID 389 (K): -0.145 -0.029 0.992 1.094 1.369 -0.411 RESID 390 (M): 2.322 0.087 0.383 0.483 1.071 0.715 RESID 391 (S): -0.141 0.072 0.179 0.339 -0.439 0.696 RESID 392 (R): 2.040 0.101 0.315 1.018 0.692 -0.472 RESID 393 (A): 0.510 0.420 1.012 0.168 0.645 -0.092 RESID 394 (L): -0.410 0.274 -0.551 0.806 0.211 0.224 RESID 395 (R): -0.958 0.168 0.622 0.559 0.631 -0.618 RESID 396 (H): -0.773 0.104 -0.597 -0.252 0.007 -0.533 RESID 397 (Y): -3.005 0.146 0.613 0.759 0.715 -0.278 RESID 398 (Y): 2.837 0.332 2.114 -0.924 -0.458 0.621 RESID 399 (K): 2.437 -0.076 -0.177 0.147 -0.179 0.174 RESID 400 (L): -2.221 -0.005 -0.118 0.225 2.167 -0.521 RESID 401 (N): 1.777 -0.027 -1.433 -0.346 0.827 0.344 RESID 402 (I): -1.375 0.088 0.711 0.955 0.839 -0.383 RESID 403 (I): 0.675 0.233 -0.268 -0.090 1.201 -0.401 RESID 404 (R): 0.558 0.110 0.743 0.081 -0.020 -0.368 RESID 405 (K): 3.999 -0.301 0.396 2.465 -0.994 0.196 RESID 406 (E): 2.585 -0.047 -0.665 0.333 1.891 -0.283 RESID 407 (P): ----- -0.074 0.615 0.555 1.223 ----- RESID 408 (G): -3.768 ----- 0.112 0.484 ----- -0.105 RESID 409 (Q): -1.269 -0.025 0.257 0.051 0.676 -0.984 RESID 410 (R): 1.438 -0.136 -0.982 -0.261 0.727 -0.162 RESID 411 (L): -0.642 -0.453 -1.955 1.240 -1.082 0.470 RESID 412 (L): -2.625 0.344 0.620 -0.415 2.463 -0.392 RESID 413 (F): -1.218 0.002 -0.782 -0.457 1.641 -0.371 RESID 414 (R): -2.197 0.353 2.373 0.072 2.930 0.087 RESID 415 (F): -3.973 0.195 -0.401 0.033 1.668 -0.643 RESID 416 (M): -3.663 0.472 0.124 -3.710 -1.389 0.068 RESID 417 (K): 1.578 0.164 0.391 -0.225 1.490 0.050 RESID 418 (T): -0.642 -0.721 -0.518 0.923 -0.643 0.077 RESID 419 (P): ----- -0.082 -1.351 -1.061 -0.047 ----- RESID 420 (D): -0.397 -0.138 0.584 -0.600 -0.027 -0.661 RESID 421 (E): 1.399 -0.033 -0.412 -0.446 0.800 -0.031 RESID 422 (I): 0.105 0.034 -0.363 -2.394 0.382 -0.362 RESID 423 (M): 3.551 0.040 0.070 -0.565 0.512 -0.210 RESID 424 (S): 1.368 0.079 0.623 0.855 0.633 0.414 RESID 425 (G): 1.827 ----- -2.205 0.086 ----- 0.584 RESID 426 (R): -3.198 0.388 -0.421 -2.606 0.029 -0.027 RESID 427 (T): 3.273 -0.239 0.372 1.775 0.723 0.696 RESID 428 (D): -1.020 -0.023 -0.460 -1.930 -0.578 0.540 RESID 429 (R): 2.446 0.047 -2.025 -1.122 0.059 0.261 RESID 430 (L): -0.884 -0.052 -0.674 -1.707 0.235 -0.047 RESID 431 (E): 3.248 0.025 -0.791 -0.822 0.848 0.318 RESID 432 (H): 1.765 0.082 -2.018 -1.996 -1.432 0.316 RESID 433 (L): 2.885 -0.163 -0.618 -1.496 0.375 0.388 RESID 434 (E): 3.787 -0.044 0.273 0.439 1.235 0.339 RESID 435 (S): 2.576 -0.080 -1.583 0.161 -0.377 0.337 DATA CS_STAT_INFO N RMS: 2.043 ppm Count: 96 Average Difference: -0.102 +/- 2.051 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 105 Average Difference: -0.034 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 101 Average Difference: 0.064 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 101 Average Difference: -0.047 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 97 Average Difference: -0.298 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 96 Average Difference: -0.049 +/- 0.455 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 335 (R): N 123.531 123.531 121.578 1.953 RESID 335 (R): HA 4.411 4.411 4.369 0.042 RESID 335 (R): C 176.473 176.473 176.751 -0.278 RESID 335 (R): CA 56.571 56.571 55.782 0.789 RESID 335 (R): CB 31.352 31.352 30.543 0.809 RESID 335 (R): H 9.347 9.347 8.510 0.837 RESID 336 (L): N 121.545 121.545 123.981 -2.436 RESID 336 (L): HA 4.293 4.293 4.217 0.076 RESID 336 (L): C 178.837 178.837 178.045 0.792 RESID 336 (L): CA 54.652 54.652 55.553 -0.901 RESID 336 (L): CB 43.365 43.365 41.790 1.575 RESID 336 (L): H 8.556 8.556 8.592 -0.036 RESID 337 (L): HA 3.441 3.441 3.020 0.421 RESID 337 (L): C 177.908 177.908 178.443 -0.535 RESID 337 (L): CA 58.771 58.771 58.430 0.341 RESID 337 (L): CB 40.192 40.192 41.602 -1.410 RESID 338 (W): N 114.624 114.624 117.324 -2.700 RESID 338 (W): HA 3.785 3.785 4.287 -0.502 RESID 338 (W): C 175.318 175.318 177.734 -2.416 RESID 338 (W): CA 59.891 59.891 59.970 -0.079 RESID 338 (W): CB 28.359 28.359 27.864 0.495 RESID 338 (W): H 7.515 7.515 8.018 -0.503 RESID 339 (D): HA 3.813 3.813 4.209 -0.396 RESID 339 (D): C 177.355 177.355 178.003 -0.648 RESID 339 (D): CA 56.291 56.291 56.702 -0.411 RESID 339 (D): CB 41.591 41.591 40.234 1.357 RESID 340 (Y): N 120.906 120.906 120.167 0.739 RESID 340 (Y): HA 3.897 3.897 4.071 -0.174 RESID 340 (Y): C 177.011 177.011 177.288 -0.277 RESID 340 (Y): CA 61.913 61.913 60.826 1.087 RESID 340 (Y): CB 39.482 39.482 38.794 0.688 RESID 340 (Y): H 8.005 8.005 8.042 -0.037 RESID 341 (V): N 115.016 115.016 118.302 -3.286 RESID 341 (V): HA 2.992 2.992 3.129 -0.137 RESID 341 (V): C 176.751 176.751 177.100 -0.349 RESID 341 (V): CA 66.910 66.910 66.421 0.489 RESID 341 (V): CB 30.968 30.968 30.917 0.051 RESID 341 (V): H 8.287 8.287 8.010 0.277 RESID 342 (Y): N 119.030 119.030 119.637 -0.607 RESID 342 (Y): HA 3.641 3.641 3.891 -0.250 RESID 342 (Y): C 178.659 178.659 177.920 0.739 RESID 342 (Y): CA 63.010 63.010 62.304 0.706 RESID 342 (Y): CB 38.212 38.212 37.532 0.680 RESID 342 (Y): H 7.673 7.673 8.046 -0.373 RESID 343 (Q): N 119.113 119.113 119.133 -0.020 RESID 343 (Q): HA 3.828 3.828 4.124 -0.296 RESID 343 (Q): C 179.955 179.955 177.960 1.995 RESID 343 (Q): CA 58.871 58.871 58.518 0.353 RESID 343 (Q): CB 27.514 27.514 27.869 -0.355 RESID 343 (Q): H 8.161 8.161 7.679 0.482 RESID 344 (L): N 121.401 121.401 119.719 1.682 RESID 344 (L): HA 3.611 3.611 4.070 -0.459 RESID 344 (L): C 179.789 179.789 178.666 1.123 RESID 344 (L): CA 58.043 58.043 56.860 1.183 RESID 344 (L): CB 41.598 41.598 41.340 0.258 RESID 344 (L): H 7.825 7.825 7.445 0.380 RESID 345 (L): N 116.853 116.853 117.205 -0.352 RESID 345 (L): HA 3.504 3.504 3.807 -0.303 RESID 345 (L): C 178.149 178.149 179.343 -1.194 RESID 345 (L): CA 56.473 56.473 56.552 -0.079 RESID 345 (L): CB 41.322 41.322 40.580 0.742 RESID 345 (L): H 7.503 7.503 8.199 -0.696 RESID 346 (S): N 112.491 112.491 112.485 0.006 RESID 346 (S): HA 4.522 4.522 4.558 -0.036 RESID 346 (S): C 172.441 172.441 174.761 -2.320 RESID 346 (S): CA 58.859 58.859 59.889 -1.030 RESID 346 (S): CB 63.987 63.987 64.159 -0.172 RESID 346 (S): H 7.277 7.277 7.467 -0.190 RESID 347 (D): N 122.161 122.161 120.948 1.213 RESID 347 (D): HA 4.966 4.966 4.825 0.141 RESID 347 (D): C 175.692 175.692 176.733 -1.041 RESID 347 (D): CA 52.805 52.805 54.135 -1.330 RESID 347 (D): CB 43.392 43.392 42.601 0.791 RESID 347 (D): H 7.345 7.345 7.933 -0.588 RESID 348 (S): N 120.164 120.164 122.587 -2.423 RESID 348 (S): HA 4.356 4.356 4.275 0.081 RESID 348 (S): C 176.200 176.200 176.069 0.131 RESID 348 (S): CA 61.207 61.207 59.854 1.353 RESID 348 (S): CB 63.226 63.226 63.211 0.016 RESID 348 (S): H 8.686 8.686 8.816 -0.130 RESID 349 (R): N 122.701 122.701 120.922 1.779 RESID 349 (R): HA 4.105 4.105 3.981 0.124 RESID 349 (R): C 178.120 178.120 176.637 1.483 RESID 349 (R): CA 58.604 58.604 57.937 0.667 RESID 349 (R): CB 29.854 29.854 29.481 0.373 RESID 349 (R): H 8.597 8.597 7.803 0.794 RESID 350 (Y): N 116.257 116.257 116.679 -0.422 RESID 350 (Y): HA 4.884 4.884 4.721 0.163 RESID 350 (Y): C 176.977 176.977 175.972 1.005 RESID 350 (Y): CA 58.758 58.758 56.797 1.961 RESID 350 (Y): CB 37.602 37.602 38.213 -0.611 RESID 350 (Y): H 8.285 8.285 7.635 0.650 RESID 351 (E): N 120.807 120.807 121.937 -1.130 RESID 351 (E): HA 4.454 4.454 4.298 0.156 RESID 351 (E): C 176.277 176.277 177.936 -1.659 RESID 351 (E): CA 59.135 59.135 58.886 0.249 RESID 351 (E): CB 29.674 29.674 28.887 0.787 RESID 351 (E): H 7.527 7.527 7.540 -0.013 RESID 352 (N): N 114.501 114.501 116.524 -2.023 RESID 352 (N): HA 4.471 4.471 4.534 -0.063 RESID 352 (N): C 174.426 174.426 175.797 -1.371 RESID 352 (N): CA 54.002 54.002 54.516 -0.513 RESID 352 (N): CB 36.943 36.943 38.512 -1.569 RESID 352 (N): H 8.647 8.647 8.138 0.509 RESID 353 (F): N 115.528 115.528 115.907 -0.379 RESID 353 (F): HA 4.751 4.751 4.801 -0.050 RESID 353 (F): C 176.374 176.374 175.555 0.819 RESID 353 (F): CA 59.617 59.617 58.256 1.361 RESID 353 (F): CB 41.431 41.431 41.211 0.220 RESID 353 (F): H 8.578 8.578 7.805 0.773 RESID 354 (I): N 120.520 120.520 118.632 1.888 RESID 354 (I): HA 5.063 5.063 4.999 0.064 RESID 354 (I): C 170.331 170.331 172.924 -2.593 RESID 354 (I): CA 59.835 59.835 60.701 -0.866 RESID 354 (I): CB 40.605 40.605 41.673 -1.068 RESID 354 (I): H 8.436 8.436 8.397 0.039 RESID 355 (R): N 121.401 121.401 120.016 1.385 RESID 355 (R): HA 4.916 4.916 4.769 0.147 RESID 355 (R): C 175.099 175.099 174.266 0.833 RESID 355 (R): CA 54.461 54.461 55.027 -0.566 RESID 355 (R): CB 33.662 33.662 33.007 0.655 RESID 355 (R): H 8.668 8.668 8.677 -0.009 RESID 356 (W): N 122.022 122.022 123.225 -1.203 RESID 356 (W): HA 4.894 4.894 4.838 0.056 RESID 356 (W): C 176.606 176.606 176.979 -0.373 RESID 356 (W): CA 57.835 57.835 57.986 -0.151 RESID 356 (W): CB 30.564 30.564 29.665 0.899 RESID 356 (W): H 9.149 9.149 8.973 0.176 RESID 357 (E): N 125.415 125.415 124.474 0.941 RESID 357 (E): HA 4.686 4.686 4.478 0.208 RESID 357 (E): C 176.709 176.709 176.123 0.586 RESID 357 (E): CA 56.939 56.939 58.055 -1.116 RESID 357 (E): CB 31.545 31.545 31.281 0.264 RESID 357 (E): H 9.524 9.524 8.908 0.616 RESID 358 (D): N 116.214 116.214 119.436 -3.222 RESID 358 (D): HA 4.759 4.759 4.857 -0.098 RESID 358 (D): C 176.124 176.124 175.581 0.543 RESID 358 (D): CA 53.481 53.481 53.788 -0.307 RESID 358 (D): CB 41.921 41.921 42.319 -0.398 RESID 358 (D): H 7.828 7.828 8.275 -0.447 RESID 359 (K): N 127.750 127.750 124.736 3.014 RESID 359 (K): HA 3.162 3.162 2.856 0.306 RESID 359 (K): C 178.683 178.683 177.428 1.255 RESID 359 (K): CA 60.173 60.173 59.131 1.042 RESID 359 (K): CB 32.728 32.728 32.113 0.615 RESID 359 (K): H 9.221 9.221 8.507 0.714 RESID 360 (E): N 119.608 119.608 116.996 2.612 RESID 360 (E): HA 3.923 3.923 4.045 -0.122 RESID 360 (E): C 178.598 178.598 177.897 0.701 RESID 360 (E): CA 59.512 59.512 58.442 1.070 RESID 360 (E): CB 29.188 29.188 28.836 0.352 RESID 360 (E): H 8.343 8.343 8.603 -0.260 RESID 361 (S): N 113.313 113.313 113.094 0.219 RESID 361 (S): HA 4.485 4.485 4.469 0.016 RESID 361 (S): C 172.284 172.284 173.119 -0.835 RESID 361 (S): CA 58.745 58.745 58.664 0.081 RESID 361 (S): CB 63.728 63.728 63.431 0.297 RESID 361 (S): H 7.466 7.466 7.640 -0.174 RESID 362 (K): N 115.197 115.197 117.430 -2.233 RESID 362 (K): HA 3.894 3.894 3.865 0.029 RESID 362 (K): C 175.489 175.489 175.437 0.052 RESID 362 (K): CA 57.641 57.641 57.403 0.238 RESID 362 (K): CB 29.811 29.811 30.001 -0.190 RESID 362 (K): H 7.741 7.741 7.577 0.164 RESID 363 (I): N 118.359 118.359 119.646 -1.287 RESID 363 (I): HA 5.356 5.356 5.063 0.293 RESID 363 (I): C 177.019 177.019 175.712 1.307 RESID 363 (I): CA 60.455 60.455 61.125 -0.670 RESID 363 (I): CB 40.081 40.081 39.431 0.650 RESID 363 (I): H 8.268 8.268 8.341 -0.073 RESID 364 (F): N 128.287 128.287 125.668 2.619 RESID 364 (F): HA 5.576 5.576 5.657 -0.081 RESID 364 (F): C 170.447 170.447 172.894 -2.447 RESID 364 (F): CA 55.128 55.128 55.379 -0.251 RESID 364 (F): CB 44.010 44.010 42.925 1.085 RESID 364 (F): H 9.962 9.962 9.384 0.578 RESID 365 (R): N 120.900 120.900 121.760 -0.860 RESID 365 (R): HA 5.486 5.486 5.203 0.283 RESID 365 (R): C 176.462 176.462 175.472 0.990 RESID 365 (R): CA 53.609 53.609 53.753 -0.144 RESID 365 (R): CB 36.518 36.518 33.283 3.235 RESID 365 (R): H 9.427 9.427 9.400 0.027 RESID 366 (I): N 125.534 125.534 128.579 -3.045 RESID 366 (I): HA 4.209 4.209 4.153 0.056 RESID 366 (I): C 173.899 173.899 174.987 -1.088 RESID 366 (I): CA 63.033 63.033 63.050 -0.017 RESID 366 (I): CB 37.889 37.889 37.770 0.119 RESID 366 (I): H 8.643 8.643 9.100 -0.457 RESID 367 (V): N 129.194 129.194 127.804 1.390 RESID 367 (V): HA 3.679 3.679 4.003 -0.324 RESID 367 (V): C 175.919 175.919 176.183 -0.264 RESID 367 (V): CA 64.068 64.068 64.573 -0.505 RESID 367 (V): CB 32.884 32.884 32.486 0.398 RESID 367 (V): H 7.841 7.841 8.441 -0.600 RESID 368 (D): N 114.969 114.969 118.006 -3.037 RESID 368 (D): HA 5.222 5.222 5.066 0.156 RESID 368 (D): C 173.227 173.227 174.637 -1.410 RESID 368 (D): CA 50.238 50.238 50.989 -0.751 RESID 368 (D): CB 42.181 42.181 41.765 0.416 RESID 368 (D): H 7.316 7.316 7.995 -0.679 RESID 369 (P): HA 3.809 3.809 4.139 -0.330 RESID 369 (P): C 177.958 177.958 178.559 -0.601 RESID 369 (P): CA 65.612 65.612 64.970 0.642 RESID 369 (P): CB 31.068 31.068 31.980 -0.912 RESID 370 (N): N 115.480 115.480 117.688 -2.208 RESID 370 (N): HA 4.604 4.604 4.494 0.110 RESID 370 (N): C 178.566 178.566 177.782 0.784 RESID 370 (N): CA 56.471 56.471 56.504 -0.033 RESID 370 (N): CB 38.068 38.068 38.331 -0.263 RESID 370 (N): H 8.094 8.094 8.123 -0.029 RESID 371 (G): N 111.371 111.371 107.912 3.459 RESID 371 (G): C 176.018 176.018 175.667 0.351 RESID 371 (G): CA 47.862 47.862 46.222 1.640 RESID 371 (G): H 8.632 8.632 8.757 -0.125 RESID 372 (L): N 122.901 122.901 122.199 0.702 RESID 372 (L): HA 4.035 4.035 4.204 -0.169 RESID 372 (L): C 177.704 177.704 178.640 -0.936 RESID 372 (L): CA 57.913 57.913 56.988 0.925 RESID 372 (L): CB 42.136 42.136 41.317 0.819 RESID 372 (L): H 8.876 8.876 7.879 0.997 RESID 373 (A): N 120.103 120.103 121.797 -1.694 RESID 373 (A): HA 4.462 4.462 4.164 0.298 RESID 373 (A): C 179.091 179.091 179.077 0.014 RESID 373 (A): CA 55.441 55.441 55.317 0.124 RESID 373 (A): CB 18.098 18.098 18.602 -0.504 RESID 373 (A): H 8.062 8.062 8.570 -0.508 RESID 374 (R): N 118.071 118.071 118.796 -0.725 RESID 374 (R): HA 4.117 4.117 4.133 -0.016 RESID 374 (R): C 179.414 179.414 178.509 0.905 RESID 374 (R): CA 59.297 59.297 58.809 0.488 RESID 374 (R): CB 30.069 30.069 29.747 0.322 RESID 374 (R): H 7.725 7.725 7.594 0.131 RESID 375 (L): N 121.601 121.601 121.066 0.535 RESID 375 (L): HA 4.015 4.015 4.193 -0.178 RESID 375 (L): C 180.087 180.087 178.865 1.222 RESID 375 (L): CA 58.553 58.553 58.147 0.407 RESID 375 (L): CB 41.495 41.495 41.261 0.234 RESID 375 (L): H 7.877 7.877 7.424 0.453 RESID 376 (W): N 121.543 121.543 121.480 0.063 RESID 376 (W): HA 4.333 4.333 3.926 0.407 RESID 376 (W): C 177.572 177.572 178.466 -0.894 RESID 376 (W): CA 59.091 59.091 59.476 -0.385 RESID 376 (W): CB 30.305 30.305 29.631 0.674 RESID 376 (W): H 8.615 8.615 8.160 0.455 RESID 377 (G): N 105.532 105.532 105.492 0.040 RESID 377 (G): C 176.057 176.057 175.952 0.105 RESID 377 (G): CA 48.035 48.035 46.995 1.040 RESID 377 (G): H 8.877 8.877 8.752 0.125 RESID 378 (N): N 119.996 119.996 120.806 -0.810 RESID 378 (N): HA 4.403 4.403 4.425 -0.022 RESID 378 (N): C 178.112 178.112 177.653 0.459 RESID 378 (N): CA 56.229 56.229 55.962 0.267 RESID 378 (N): CB 38.272 38.272 38.375 -0.103 RESID 378 (N): H 8.176 8.176 7.974 0.202 RESID 379 (H): N 121.459 121.459 119.876 1.583 RESID 379 (H): HA 4.129 4.129 4.326 -0.197 RESID 379 (H): C 175.858 175.858 176.696 -0.838 RESID 379 (H): CA 59.234 59.234 58.637 0.597 RESID 379 (H): CB 29.473 29.473 29.727 -0.254 RESID 379 (H): H 8.138 8.138 8.397 -0.259 RESID 380 (K): N 115.130 115.130 115.342 -0.212 RESID 380 (K): HA 3.797 3.797 3.847 -0.050 RESID 380 (K): C 175.468 175.468 175.515 -0.047 RESID 380 (K): CA 54.085 54.085 56.265 -2.180 RESID 380 (K): CB 30.887 30.887 32.351 -1.464 RESID 380 (K): H 7.552 7.552 7.799 -0.247 RESID 381 (N): N 116.632 116.632 113.535 3.097 RESID 381 (N): HA 4.264 4.264 4.243 0.021 RESID 381 (N): C 174.332 174.332 173.840 0.492 RESID 381 (N): CA 54.189 54.189 54.225 -0.036 RESID 381 (N): CB 37.343 37.343 37.074 0.269 RESID 381 (N): H 7.715 7.715 7.543 0.172 RESID 382 (R): N 117.701 117.701 118.746 -1.045 RESID 382 (R): HA 4.583 4.583 4.686 -0.103 RESID 382 (R): C 176.172 176.172 175.593 0.579 RESID 382 (R): CA 54.167 54.167 53.860 0.307 RESID 382 (R): CB 31.882 31.882 32.405 -0.523 RESID 382 (R): H 8.465 8.465 8.152 0.313 RESID 383 (T): N 114.338 114.338 118.097 -3.759 RESID 383 (T): HA 4.208 4.208 4.301 -0.093 RESID 383 (T): C 174.496 174.496 174.831 -0.335 RESID 383 (T): CA 62.345 62.345 62.206 0.139 RESID 383 (T): CB 69.699 69.699 69.555 0.144 RESID 383 (T): H 8.274 8.274 8.259 0.015 RESID 384 (N): N 119.031 119.031 115.106 3.925 RESID 384 (N): HA 4.607 4.607 4.527 0.080 RESID 384 (N): C 174.829 174.829 174.589 0.240 RESID 384 (N): CA 53.155 53.155 54.524 -1.369 RESID 384 (N): CB 37.871 37.871 37.654 0.217 RESID 384 (N): H 8.457 8.457 8.666 -0.209 RESID 385 (M): N 119.922 119.922 119.706 0.216 RESID 385 (M): HA 4.558 4.558 4.402 0.156 RESID 385 (M): C 174.921 174.921 175.423 -0.502 RESID 385 (M): CA 55.271 55.271 56.622 -1.351 RESID 385 (M): CB 30.991 30.991 33.026 -2.034 RESID 385 (M): H 8.073 8.073 7.638 0.435 RESID 386 (T): N 113.771 113.771 112.452 1.319 RESID 386 (T): HA 4.693 4.693 4.524 0.169 RESID 386 (T): C 175.459 175.459 174.208 1.251 RESID 386 (T): CA 59.043 59.043 60.265 -1.222 RESID 386 (T): CB 72.393 72.393 71.555 0.838 RESID 386 (T): H 7.076 7.076 7.728 -0.652 RESID 387 (Y): N 123.521 123.521 121.938 1.583 RESID 387 (Y): HA 4.127 4.127 4.274 -0.147 RESID 387 (Y): C 177.432 177.432 176.961 0.471 RESID 387 (Y): CA 62.527 62.527 61.328 1.199 RESID 387 (Y): CB 37.289 37.289 38.819 -1.530 RESID 387 (Y): H 9.726 9.726 9.003 0.723 RESID 388 (E): N 121.083 121.083 119.587 1.496 RESID 388 (E): HA 3.825 3.825 3.841 -0.016 RESID 388 (E): C 179.225 179.225 178.635 0.590 RESID 388 (E): CA 60.476 60.476 59.485 0.991 RESID 388 (E): CB 29.087 29.087 28.773 0.314 RESID 388 (E): H 8.843 8.843 8.034 0.809 RESID 389 (K): N 119.209 119.209 119.132 0.077 RESID 389 (K): HA 3.971 3.971 4.036 -0.065 RESID 389 (K): C 179.944 179.944 179.351 0.593 RESID 389 (K): CA 59.897 59.897 58.942 0.955 RESID 389 (K): CB 33.359 33.359 32.092 1.267 RESID 389 (K): H 7.605 7.605 7.600 0.005 RESID 390 (M): N 122.401 122.401 120.216 2.185 RESID 390 (M): HA 3.944 3.944 3.874 0.070 RESID 390 (M): C 177.716 177.716 177.012 0.704 RESID 390 (M): CA 59.547 59.547 58.939 0.608 RESID 390 (M): CB 33.315 33.315 32.254 1.061 RESID 390 (M): H 8.229 8.229 7.507 0.722 RESID 391 (S): N 114.652 114.652 115.185 -0.533 RESID 391 (S): HA 3.771 3.771 3.729 0.042 RESID 391 (S): C 176.449 176.449 176.057 0.392 RESID 391 (S): CA 61.554 61.554 61.868 -0.314 RESID 391 (S): CB 62.278 62.278 62.828 -0.550 RESID 391 (S): H 8.829 8.829 8.247 0.582 RESID 392 (R): N 122.213 122.213 120.547 1.666 RESID 392 (R): HA 3.945 3.945 3.898 0.047 RESID 392 (R): C 178.600 178.600 177.605 0.995 RESID 392 (R): CA 59.571 59.571 58.749 0.822 RESID 392 (R): CB 29.914 29.914 29.080 0.834 RESID 392 (R): H 7.413 7.413 8.449 -1.036 RESID 393 (A): N 122.327 122.327 121.693 0.634 RESID 393 (A): HA 4.157 4.157 3.911 0.246 RESID 393 (A): C 180.147 180.147 178.924 1.223 RESID 393 (A): CA 54.749 54.749 54.059 0.690 RESID 393 (A): CB 18.529 18.529 18.015 0.514 RESID 393 (A): H 7.256 7.256 7.174 0.082 RESID 394 (L): N 117.582 117.582 118.486 -0.904 RESID 394 (L): HA 3.769 3.769 3.349 0.420 RESID 394 (L): C 178.139 178.139 178.802 -0.663 RESID 394 (L): CA 58.012 58.012 57.371 0.641 RESID 394 (L): CB 41.396 41.396 41.226 0.170 RESID 394 (L): H 7.768 7.768 7.766 0.002 RESID 395 (R): N 116.204 116.204 115.177 1.027 RESID 395 (R): HA 3.445 3.445 3.190 0.255 RESID 395 (R): C 179.423 179.423 179.143 0.280 RESID 395 (R): CA 58.829 58.829 57.722 1.107 RESID 395 (R): CB 29.776 29.776 28.948 0.828 RESID 395 (R): H 7.595 7.595 8.438 -0.843 RESID 396 (H): N 118.573 118.573 121.028 -2.455 RESID 396 (H): HA 4.401 4.401 4.383 0.018 RESID 396 (H): C 177.218 177.218 177.386 -0.168 RESID 396 (H): CA 58.821 58.821 59.071 -0.250 RESID 396 (H): CB 29.753 29.753 29.712 0.041 RESID 396 (H): H 7.362 7.362 7.396 -0.034 RESID 397 (Y): N 115.773 115.773 118.925 -3.152 RESID 397 (Y): HA 4.259 4.259 4.016 0.243 RESID 397 (Y): C 178.802 178.802 178.019 0.783 RESID 397 (Y): CA 60.329 60.329 59.373 0.955 RESID 397 (Y): CB 37.379 37.379 36.733 0.647 RESID 397 (Y): H 7.568 7.568 7.786 -0.218 RESID 398 (Y): N 121.825 121.825 117.783 4.042 RESID 398 (Y): HA 5.413 5.413 4.881 0.532 RESID 398 (Y): C 181.169 181.169 178.876 2.293 RESID 398 (Y): CA 57.775 57.775 58.920 -1.145 RESID 398 (Y): CB 36.972 36.972 37.129 -0.157 RESID 398 (Y): H 8.116 8.116 7.433 0.683 RESID 399 (K): N 120.934 120.934 118.548 2.386 RESID 399 (K): HA 4.127 4.127 4.158 -0.031 RESID 399 (K): C 177.928 177.928 177.667 0.261 RESID 399 (K): CA 58.912 58.912 58.861 0.051 RESID 399 (K): CB 32.188 32.188 32.177 0.011 RESID 399 (K): H 7.771 7.771 7.823 -0.052 RESID 400 (L): N 116.022 116.022 117.622 -1.600 RESID 400 (L): HA 4.291 4.291 4.340 -0.049 RESID 400 (L): C 175.827 175.827 175.998 -0.171 RESID 400 (L): CA 54.675 54.675 54.393 0.282 RESID 400 (L): CB 43.081 43.081 40.924 2.157 RESID 400 (L): H 7.144 7.144 7.419 -0.275 RESID 401 (N): N 115.201 115.201 113.532 1.669 RESID 401 (N): HA 4.352 4.352 4.399 -0.047 RESID 401 (N): C 173.517 173.517 174.644 -1.127 RESID 401 (N): CA 54.602 54.602 54.937 -0.335 RESID 401 (N): CB 37.381 37.381 36.461 0.920 RESID 401 (N): H 8.047 8.047 7.657 0.390 RESID 402 (I): N 113.907 113.907 115.466 -1.559 RESID 402 (I): HA 4.059 4.059 3.963 0.096 RESID 402 (I): C 176.279 176.279 175.723 0.556 RESID 402 (I): CA 63.797 63.797 62.651 1.146 RESID 402 (I): CB 40.395 40.395 39.536 0.859 RESID 402 (I): H 7.986 7.986 8.374 -0.388 RESID 403 (I): N 116.766 116.766 115.257 1.509 RESID 403 (I): HA 5.042 5.042 4.624 0.418 RESID 403 (I): C 173.945 173.945 174.204 -0.259 RESID 403 (I): CA 59.247 59.247 59.248 -0.001 RESID 403 (I): CB 43.414 43.414 42.253 1.161 RESID 403 (I): H 7.042 7.042 7.107 -0.065 RESID 404 (R): N 123.256 123.256 121.564 1.692 RESID 404 (R): HA 4.751 4.751 4.511 0.240 RESID 404 (R): C 174.757 174.757 173.927 0.830 RESID 404 (R): CA 54.274 54.274 54.163 0.111 RESID 404 (R): CB 34.492 34.492 34.321 0.171 RESID 404 (R): H 8.931 8.931 9.075 -0.144 RESID 405 (K): N 125.627 125.627 121.527 4.100 RESID 405 (K): HA 4.076 4.076 4.389 -0.313 RESID 405 (K): C 176.481 176.481 176.453 0.028 RESID 405 (K): CA 56.446 56.446 54.165 2.281 RESID 405 (K): CB 32.758 32.758 33.562 -0.804 RESID 405 (K): H 8.294 8.294 8.027 0.267 RESID 406 (E): N 128.187 128.187 126.802 1.385 RESID 406 (E): HA 4.447 4.447 4.431 0.016 RESID 406 (E): C 174.401 174.401 175.341 -0.940 RESID 406 (E): CA 53.751 53.751 53.649 0.102 RESID 406 (E): CB 29.951 29.951 28.081 1.870 RESID 406 (E): H 8.016 8.016 8.052 -0.036 RESID 407 (P): HA 4.288 4.288 4.343 -0.055 RESID 407 (P): C 177.654 177.654 176.951 0.703 RESID 407 (P): CA 63.433 63.433 63.115 0.318 RESID 407 (P): CB 32.152 32.152 31.019 1.133 RESID 408 (G): N 109.679 109.679 113.958 -4.279 RESID 408 (G): C 173.976 173.976 174.555 -0.579 RESID 408 (G): CA 45.539 45.539 44.832 0.707 RESID 408 (G): H 8.514 8.514 8.569 -0.055 RESID 409 (Q): N 116.897 116.897 119.986 -3.089 RESID 409 (Q): HA 4.489 4.489 4.358 0.131 RESID 409 (Q): C 175.371 175.371 175.873 -0.502 RESID 409 (Q): CA 54.472 54.472 55.246 -0.774 RESID 409 (Q): CB 31.301 31.301 29.460 1.841 RESID 409 (Q): H 7.572 7.572 8.647 -1.075 RESID 410 (R): N 120.458 120.458 119.198 1.260 RESID 410 (R): HA 4.275 4.275 4.247 0.028 RESID 410 (R): C 176.227 176.227 177.256 -1.029 RESID 410 (R): CA 56.891 56.891 57.804 -0.913 RESID 410 (R): CB 31.475 31.475 29.799 1.676 RESID 410 (R): H 8.254 8.254 8.519 -0.265 RESID 411 (L): N 119.424 119.424 121.431 -2.007 RESID 411 (L): HA 4.048 4.048 4.599 -0.551 RESID 411 (L): C 173.277 173.277 175.310 -2.033 RESID 411 (L): CA 55.111 55.111 53.692 1.419 RESID 411 (L): CB 40.298 40.298 41.237 -0.939 RESID 411 (L): H 8.467 8.467 8.022 0.445 RESID 412 (L): N 119.126 119.126 121.830 -2.704 RESID 412 (L): HA 5.036 5.036 4.833 0.203 RESID 412 (L): C 175.323 175.323 174.587 0.736 RESID 412 (L): CA 53.175 53.175 53.373 -0.198 RESID 412 (L): CB 45.482 45.482 43.232 2.250 RESID 412 (L): H 6.769 6.769 7.107 -0.338 RESID 413 (F): N 122.107 122.107 123.679 -1.572 RESID 413 (F): HA 4.848 4.848 4.902 -0.054 RESID 413 (F): C 172.764 172.764 173.551 -0.787 RESID 413 (F): CA 55.848 55.848 56.170 -0.322 RESID 413 (F): CB 44.675 44.675 43.046 1.629 RESID 413 (F): H 8.648 8.648 9.092 -0.444 RESID 414 (R): N 119.466 119.466 121.814 -2.348 RESID 414 (R): HA 5.578 5.578 5.401 0.177 RESID 414 (R): C 177.476 177.476 175.319 2.157 RESID 414 (R): CA 54.198 54.198 54.139 0.059 RESID 414 (R): CB 36.128 36.128 33.736 2.392 RESID 414 (R): H 9.117 9.117 8.725 0.392 RESID 415 (F): N 124.357 124.357 127.253 -2.896 RESID 415 (F): HA 5.037 5.037 4.688 0.349 RESID 415 (F): C 176.084 176.084 176.115 -0.031 RESID 415 (F): CA 59.719 59.719 60.623 -0.904 RESID 415 (F): CB 40.812 40.812 39.264 1.548 RESID 415 (F): H 8.984 8.984 9.528 -0.544 RESID 416 (M): N 121.301 121.301 122.707 -1.406 RESID 416 (M): HA 4.670 4.670 4.214 0.456 RESID 416 (M): C 176.543 176.543 176.617 -0.074 RESID 416 (M): CA 54.863 54.863 57.691 -2.828 RESID 416 (M): CB 31.711 31.711 32.522 -0.811 RESID 416 (M): H 8.671 8.671 8.634 0.037 RESID 417 (K): N 117.759 117.759 116.276 1.483 RESID 417 (K): HA 4.856 4.856 4.677 0.179 RESID 417 (K): C 175.445 175.445 174.787 0.658 RESID 417 (K): CA 54.550 54.550 54.832 -0.282 RESID 417 (K): CB 37.828 37.828 36.290 1.538 RESID 417 (K): H 7.656 7.656 7.686 -0.030 RESID 418 (T): N 112.506 112.506 111.185 1.321 RESID 418 (T): HA 4.372 4.372 4.976 -0.604 RESID 418 (T): C 173.594 173.594 173.644 -0.050 RESID 418 (T): CA 59.640 59.640 58.664 0.975 RESID 418 (T): CB 68.065 68.065 69.158 -1.093 RESID 418 (T): H 8.685 8.685 8.019 0.666 RESID 419 (P): HA 3.748 3.748 3.951 -0.203 RESID 419 (P): C 177.219 177.219 178.575 -1.356 RESID 419 (P): CA 65.592 65.592 66.529 -0.937 RESID 419 (P): CB 31.739 31.739 31.857 -0.118 RESID 420 (D): N 114.631 114.631 114.918 -0.287 RESID 420 (D): HA 4.265 4.265 4.441 -0.176 RESID 420 (D): C 177.962 177.962 178.051 -0.089 RESID 420 (D): CA 56.371 56.371 56.999 -0.628 RESID 420 (D): CB 40.662 40.662 40.588 0.074 RESID 420 (D): H 7.962 7.962 8.526 -0.564 RESID 421 (E): N 119.501 119.501 118.202 1.299 RESID 421 (E): HA 4.043 4.043 4.185 -0.142 RESID 421 (E): C 178.599 178.599 178.630 -0.031 RESID 421 (E): CA 58.113 58.113 58.485 -0.372 RESID 421 (E): CB 30.721 30.721 29.934 0.787 RESID 421 (E): H 7.661 7.661 7.854 -0.193 RESID 422 (I): N 120.594 120.594 120.843 -0.249 RESID 422 (I): HA 3.641 3.641 3.697 -0.056 RESID 422 (I): C 177.752 177.752 178.180 -0.428 RESID 422 (I): CA 62.931 62.931 65.131 -2.200 RESID 422 (I): CB 38.185 38.185 37.894 0.291 RESID 422 (I): H 7.861 7.861 7.579 0.282 RESID 423 (M): N 119.187 119.187 116.968 2.219 RESID 423 (M): HA 4.391 4.391 4.340 0.051 RESID 423 (M): C 176.982 176.982 177.038 -0.056 RESID 423 (M): CA 56.491 56.491 58.552 -2.061 RESID 423 (M): CB 32.584 32.584 32.813 -0.229 RESID 423 (M): H 8.158 8.158 8.393 -0.235 RESID 424 (S): N 114.933 114.933 112.259 2.674 RESID 424 (S): HA 4.394 4.394 4.378 0.016 RESID 424 (S): C 175.238 175.238 174.476 0.762 RESID 424 (S): CA 59.423 59.423 58.207 1.216 RESID 424 (S): CB 63.695 63.695 62.282 1.413 RESID 424 (S): H 7.854 7.854 8.039 -0.185 RESID 425 (G): N 110.045 110.045 108.669 1.376 RESID 425 (G): C 174.194 174.194 176.625 -2.431 RESID 425 (G): CA 45.432 45.432 45.313 0.119 RESID 425 (G): H 8.061 8.061 7.340 0.721 RESID 426 (R): N 119.987 119.987 123.232 -3.245 RESID 426 (R): HA 4.475 4.475 4.068 0.407 RESID 426 (R): C 177.308 177.308 177.793 -0.485 RESID 426 (R): CA 56.195 56.195 58.844 -2.649 RESID 426 (R): CB 30.354 30.354 30.213 0.141 RESID 426 (R): H 8.092 8.092 8.341 -0.249 RESID 427 (T): N 114.398 114.398 111.432 2.966 RESID 427 (T): HA 4.298 4.298 4.590 -0.292 RESID 427 (T): C 174.913 174.913 174.360 0.553 RESID 427 (T): CA 62.673 62.673 60.602 2.071 RESID 427 (T): CB 69.473 69.473 68.772 0.701 RESID 427 (T): H 8.319 8.319 7.678 0.641 RESID 428 (D): N 121.983 121.983 122.966 -0.983 RESID 428 (D): HA 4.508 4.508 4.701 -0.193 RESID 428 (D): C 176.956 176.956 177.518 -0.562 RESID 428 (D): CA 55.433 55.433 57.388 -1.955 RESID 428 (D): CB 40.746 40.746 41.383 -0.637 RESID 428 (D): H 8.488 8.488 8.001 0.487 RESID 429 (R): N 119.821 119.821 117.891 1.930 RESID 429 (R): HA 4.277 4.277 4.384 -0.107 RESID 429 (R): C 177.078 177.078 178.906 -1.828 RESID 429 (R): CA 56.984 56.984 58.345 -1.361 RESID 429 (R): CB 30.224 30.224 30.297 -0.073 RESID 429 (R): H 8.088 8.088 7.775 0.313 RESID 430 (L): N 120.887 120.887 121.870 -0.983 RESID 430 (L): HA 4.176 4.176 4.155 0.021 RESID 430 (L): C 177.732 177.732 178.521 -0.789 RESID 430 (L): CA 56.324 56.324 58.282 -1.958 RESID 430 (L): CB 42.262 42.262 41.934 0.329 RESID 430 (L): H 7.945 7.945 8.095 -0.150 RESID 431 (E): N 119.799 119.799 116.594 3.205 RESID 431 (E): HA 4.082 4.082 3.997 0.085 RESID 431 (E): C 177.281 177.281 177.911 -0.630 RESID 431 (E): CA 58.011 58.011 59.158 -1.147 RESID 431 (E): CB 30.191 30.191 29.365 0.826 RESID 431 (E): H 8.268 8.268 7.909 0.359 RESID 432 (H): N 118.048 118.048 115.521 2.527 RESID 432 (H): HA 4.584 4.584 4.595 -0.011 RESID 432 (H): C 175.678 175.678 177.937 -2.259 RESID 432 (H): CA 56.571 56.571 58.772 -2.201 RESID 432 (H): CB 29.352 29.352 30.754 -1.402 RESID 432 (H): H 8.166 8.166 8.036 0.130 RESID 433 (L): N 122.228 122.228 119.385 2.843 RESID 433 (L): HA 4.176 4.176 4.398 -0.222 RESID 433 (L): C 177.904 177.904 178.638 -0.734 RESID 433 (L): CA 56.237 56.237 57.574 -1.337 RESID 433 (L): CB 42.305 42.305 41.634 0.671 RESID 433 (L): H 8.072 8.072 7.632 0.440 RESID 434 (E): N 119.413 119.413 119.570 -0.157 RESID 434 (E): HA 4.309 4.309 4.081 0.228 RESID 434 (E): C 176.560 176.560 178.061 -1.501 RESID 434 (E): CA 57.098 57.098 59.030 -1.932 RESID 434 (E): CB 30.301 30.301 29.274 1.027 RESID 434 (E): H 8.331 8.331 8.994 -0.663 RESID 435 (S): N 115.859 115.859 112.789 3.070 RESID 435 (S): HA 4.443 4.443 4.200 0.243 RESID 435 (S): C 173.630 173.630 174.850 -1.220 RESID 435 (S): CA 58.591 58.591 60.195 -1.604 RESID 435 (S): CB 64.066 64.066 63.097 0.969 RESID 435 (S): H 7.976 7.976 7.535 0.441 N HA C CA CB H RESID 336 (L): -2.436 0.076 0.792 -0.901 1.575 -0.036 RESID 337 (L): ----- 0.421 -0.535 0.341 -1.410 ----- RESID 338 (W): -2.700 -0.502 -2.416 -0.079 0.495 -0.503 RESID 339 (D): ----- -0.396 -0.648 -0.411 1.357 ----- RESID 340 (Y): 0.739 -0.174 -0.277 1.087 0.688 -0.037 RESID 341 (V): -3.286 -0.137 -0.349 0.489 0.051 0.277 RESID 342 (Y): -0.607 -0.250 0.739 0.706 0.680 -0.373 RESID 343 (Q): -0.020 -0.296 1.995 0.353 -0.355 0.482 RESID 344 (L): 1.682 -0.459 1.123 1.183 0.258 0.380 RESID 345 (L): -0.352 -0.303 -1.194 -0.079 0.742 -0.696 RESID 346 (S): 0.006 -0.036 -2.320 -1.030 -0.172 -0.190 RESID 347 (D): 1.213 0.141 -1.041 -1.330 0.791 -0.588 RESID 348 (S): -2.423 0.081 0.131 1.353 0.016 -0.130 RESID 349 (R): 1.779 0.124 1.483 0.667 0.373 0.794 RESID 350 (Y): -0.422 0.163 1.005 1.961 -0.611 0.650 RESID 351 (E): -1.130 0.156 -1.659 0.249 0.787 -0.013 RESID 352 (N): -2.023 -0.063 -1.371 -0.513 -1.569 0.509 RESID 353 (F): -0.379 -0.050 0.819 1.361 0.220 0.773 RESID 354 (I): 1.888 0.064 -2.593 -0.866 -1.068 0.039 RESID 355 (R): 1.385 0.147 0.833 -0.566 0.655 -0.009 RESID 356 (W): -1.203 0.056 -0.373 -0.151 0.899 0.176 RESID 357 (E): 0.941 0.208 0.586 -1.116 0.264 0.616 RESID 358 (D): -3.222 -0.098 0.543 -0.307 -0.398 -0.447 RESID 359 (K): 3.014 0.306 1.255 1.042 0.615 0.714 RESID 360 (E): 2.612 -0.122 0.701 1.070 0.352 -0.260 RESID 361 (S): 0.219 0.016 -0.835 0.081 0.297 -0.174 RESID 362 (K): -2.233 0.029 0.052 0.238 -0.190 0.164 RESID 363 (I): -1.287 0.293 1.307 -0.670 0.650 -0.073 RESID 364 (F): 2.619 -0.081 -2.447 -0.251 1.085 0.578 RESID 365 (R): -0.860 0.283 0.990 -0.144 3.235 0.027 RESID 366 (I): -3.045 0.056 -1.088 -0.017 0.119 -0.457 RESID 367 (V): 1.390 -0.324 -0.264 -0.505 0.398 -0.600 RESID 368 (D): -3.037 0.156 -1.410 -0.751 0.416 -0.679 RESID 369 (P): ----- -0.330 -0.601 0.642 -0.912 ----- RESID 370 (N): -2.208 0.110 0.784 -0.033 -0.263 -0.029 RESID 371 (G): 3.459 ----- 0.351 1.640 ----- -0.125 RESID 372 (L): 0.702 -0.169 -0.936 0.925 0.819 0.997 RESID 373 (A): -1.694 0.298 0.014 0.124 -0.504 -0.508 RESID 374 (R): -0.725 -0.016 0.905 0.488 0.322 0.131 RESID 375 (L): 0.535 -0.178 1.222 0.407 0.234 0.453 RESID 376 (W): 0.063 0.407 -0.894 -0.385 0.674 0.455 RESID 377 (G): 0.040 ----- 0.105 1.040 ----- 0.125 RESID 378 (N): -0.810 -0.022 0.459 0.267 -0.103 0.202 RESID 379 (H): 1.583 -0.197 -0.838 0.597 -0.254 -0.259 RESID 380 (K): -0.212 -0.050 -0.047 -2.180 -1.464 -0.247 RESID 381 (N): 3.097 0.021 0.492 -0.036 0.269 0.172 RESID 382 (R): -1.045 -0.103 0.579 0.307 -0.523 0.313 RESID 383 (T): -3.759 -0.093 -0.335 0.139 0.144 0.015 RESID 384 (N): 3.925 0.080 0.240 -1.369 0.217 -0.209 RESID 385 (M): 0.216 0.156 -0.502 -1.351 -2.034 0.435 RESID 386 (T): 1.319 0.169 1.251 -1.222 0.838 -0.652 RESID 387 (Y): 1.583 -0.147 0.471 1.199 -1.530 0.723 RESID 388 (E): 1.496 -0.016 0.590 0.991 0.314 0.809 RESID 389 (K): 0.077 -0.065 0.593 0.955 1.267 0.005 RESID 390 (M): 2.185 0.070 0.704 0.608 1.061 0.722 RESID 391 (S): -0.533 0.042 0.392 -0.314 -0.550 0.582 RESID 392 (R): 1.666 0.047 0.995 0.822 0.834 -1.036 RESID 393 (A): 0.634 0.246 1.223 0.690 0.514 0.082 RESID 394 (L): -0.904 0.420 -0.663 0.641 0.170 0.002 RESID 395 (R): 1.027 0.255 0.280 1.107 0.828 -0.843 RESID 396 (H): -2.455 0.018 -0.168 -0.250 0.041 -0.034 RESID 397 (Y): -3.152 0.243 0.783 0.955 0.647 -0.218 RESID 398 (Y): 4.042 0.532 2.293 -1.145 -0.157 0.683 RESID 399 (K): 2.386 -0.031 0.261 0.051 0.011 -0.052 RESID 400 (L): -1.600 -0.049 -0.171 0.282 2.157 -0.275 RESID 401 (N): 1.669 -0.047 -1.127 -0.335 0.920 0.390 RESID 402 (I): -1.559 0.096 0.556 1.146 0.859 -0.388 RESID 403 (I): 1.509 0.418 -0.259 -0.001 1.161 -0.065 RESID 404 (R): 1.692 0.240 0.830 0.111 0.171 -0.144 RESID 405 (K): 4.100 -0.313 0.028 2.281 -0.804 0.267 RESID 406 (E): 1.385 0.016 -0.940 0.102 1.870 -0.036 RESID 407 (P): ----- -0.055 0.703 0.318 1.133 ----- RESID 408 (G): -4.279 ----- -0.579 0.707 ----- -0.055 RESID 409 (Q): -3.089 0.131 -0.502 -0.774 1.841 -1.075 RESID 410 (R): 1.260 0.028 -1.029 -0.913 1.676 -0.265 RESID 411 (L): -2.007 -0.551 -2.033 1.419 -0.939 0.445 RESID 412 (L): -2.704 0.203 0.736 -0.198 2.250 -0.338 RESID 413 (F): -1.572 -0.054 -0.787 -0.322 1.629 -0.444 RESID 414 (R): -2.348 0.177 2.157 0.059 2.392 0.392 RESID 415 (F): -2.896 0.349 -0.031 -0.904 1.548 -0.544 RESID 416 (M): -1.406 0.456 -0.074 -2.828 -0.811 0.037 RESID 417 (K): 1.483 0.179 0.658 -0.282 1.538 -0.030 RESID 418 (T): 1.321 -0.604 -0.050 0.975 -1.093 0.666 RESID 419 (P): ----- -0.203 -1.356 -0.937 -0.118 ----- RESID 420 (D): -0.287 -0.176 -0.089 -0.628 0.074 -0.564 RESID 421 (E): 1.299 -0.142 -0.031 -0.372 0.787 -0.193 RESID 422 (I): -0.249 -0.056 -0.428 -2.200 0.291 0.282 RESID 423 (M): 2.219 0.051 -0.056 -2.061 -0.229 -0.235 RESID 424 (S): 2.674 0.016 0.762 1.216 1.413 -0.185 RESID 425 (G): 1.376 ----- -2.431 0.119 ----- 0.721 RESID 426 (R): -3.245 0.407 -0.485 -2.649 0.141 -0.249 RESID 427 (T): 2.966 -0.292 0.553 2.071 0.701 0.641 RESID 428 (D): -0.983 -0.193 -0.562 -1.955 -0.637 0.487 RESID 429 (R): 1.930 -0.107 -1.828 -1.361 -0.073 0.313 RESID 430 (L): -0.983 0.021 -0.789 -1.958 0.329 -0.150 RESID 431 (E): 3.205 0.085 -0.630 -1.147 0.826 0.359 RESID 432 (H): 2.527 -0.011 -2.259 -2.201 -1.402 0.130 RESID 433 (L): 2.843 -0.222 -0.734 -1.337 0.671 0.440 RESID 434 (E): -0.157 0.228 -1.501 -1.932 1.027 -0.663 RESID 435 (S): 3.070 0.243 -1.220 -1.604 0.969 0.441 DATA CS_STAT_INFO N RMS: 2.055 ppm Count: 96 Average Difference: -0.130 +/- 2.062 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 105 Average Difference: -0.046 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 101 Average Difference: 0.116 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 101 Average Difference: 0.084 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 97 Average Difference: -0.363 +/- 0.928 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 96 Average Difference: -0.047 +/- 0.456 ppm