For BMRB entry 25274: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.878 -0.044 RESID 299 (N): CA 52.995 52.995 52.747 0.248 RESID 299 (N): CB 38.136 38.136 39.233 -1.097 RESID 300 (R): N 122.200 122.200 124.093 -1.893 RESID 300 (R): HA 4.272 4.272 4.213 0.059 RESID 300 (R): CA 56.988 56.988 56.158 0.830 RESID 300 (R): CB 29.939 29.939 30.024 -0.085 RESID 300 (R): H 8.589 8.589 8.728 -0.139 RESID 301 (R): N 120.350 120.350 123.227 -2.877 RESID 301 (R): HA 4.279 4.279 3.427 0.852 RESID 301 (R): CA 56.772 56.772 56.662 0.110 RESID 301 (R): CB 29.779 29.779 29.705 0.074 RESID 301 (R): H 8.302 8.302 8.171 0.131 RESID 302 (K): N 120.966 120.966 118.534 2.432 RESID 302 (K): HA 4.318 4.318 4.028 0.290 RESID 302 (K): CB 31.887 31.887 31.201 0.686 RESID 302 (K): H 8.152 8.152 8.073 0.079 RESID 303 (S): N 115.222 115.222 114.094 1.128 RESID 303 (S): HA 4.431 4.431 4.243 0.188 RESID 303 (S): H 8.125 8.125 7.356 0.769 RESID 304 (G): N 110.587 110.587 108.755 1.832 RESID 304 (G): CA 45.526 45.526 45.266 0.260 RESID 304 (G): H 8.420 8.420 7.717 0.703 RESID 305 (K): N 120.698 120.698 121.841 -1.143 RESID 305 (K): HA 4.138 4.138 4.232 -0.094 RESID 305 (K): CA 58.159 58.159 58.123 0.036 RESID 305 (K): CB 31.873 31.873 32.103 -0.230 RESID 305 (K): H 8.002 8.002 8.686 -0.684 RESID 306 (Y): N 118.055 118.055 117.450 0.605 RESID 306 (Y): HA 5.120 5.120 4.223 0.897 RESID 306 (Y): CA 59.562 59.562 60.871 -1.309 RESID 306 (Y): CB 37.419 37.419 37.461 -0.042 RESID 306 (Y): H 7.813 7.813 8.769 -0.956 RESID 307 (K): N 119.831 119.831 119.325 0.506 RESID 307 (K): HA 4.202 4.202 4.069 0.133 RESID 307 (K): H 7.862 7.862 7.837 0.025 RESID 308 (K): N 119.822 119.822 117.819 2.003 RESID 308 (K): HA 4.105 4.105 4.242 -0.137 RESID 308 (K): CA 58.325 58.325 58.793 -0.468 RESID 308 (K): CB 32.255 32.255 33.080 -0.825 RESID 308 (K): H 7.873 7.873 7.675 0.198 RESID 309 (V): N 119.326 119.326 119.101 0.225 RESID 309 (V): HA 3.792 3.792 3.548 0.244 RESID 309 (V): CB 31.392 31.392 31.005 0.387 RESID 309 (V): H 7.662 7.662 8.302 -0.640 RESID 310 (E): N 119.064 119.064 119.630 -0.566 RESID 310 (E): HA 4.136 4.136 4.054 0.082 RESID 310 (E): H 8.045 8.045 7.585 0.460 RESID 311 (I): N 121.066 121.066 119.384 1.682 RESID 311 (I): HA 3.864 3.864 3.798 0.066 RESID 311 (I): CA 61.181 61.181 63.911 -2.730 RESID 311 (I): CB 37.369 37.369 36.876 0.493 RESID 311 (I): H 8.041 8.041 7.583 0.458 RESID 312 (K): N 120.323 120.323 120.796 -0.473 RESID 312 (K): HA 4.174 4.174 4.000 0.174 RESID 312 (K): CB 31.848 31.848 32.447 -0.599 RESID 312 (K): H 8.282 8.282 7.915 0.367 RESID 313 (E): HA 4.130 4.130 4.106 0.024 RESID 313 (E): CA 58.275 58.275 58.854 -0.579 RESID 313 (E): H 8.404 8.404 7.997 0.407 RESID 315 (G): N 113.742 113.742 103.873 9.869 RESID 315 (G): H 7.986 7.986 7.514 0.472 RESID 316 (E): N 117.775 117.775 123.246 -5.471 RESID 316 (E): HA 4.263 4.263 4.586 -0.323 RESID 316 (E): CB 28.515 28.515 29.401 -0.885 RESID 316 (E): H 7.856 7.856 8.474 -0.618 RESID 317 (L): N 120.638 120.638 118.456 2.182 RESID 317 (L): HA 4.233 4.233 4.153 0.080 RESID 317 (L): CB 41.352 41.352 42.034 -0.682 RESID 317 (L): H 7.990 7.990 7.913 0.077 RESID 318 (R): HA 4.297 4.297 4.398 -0.101 RESID 318 (R): CA 56.450 56.450 56.740 -0.290 RESID 318 (R): CB 29.771 29.771 32.182 -2.411 RESID 318 (R): H 7.193 7.193 7.864 -0.671 RESID 319 (K): N 119.715 119.715 120.031 -0.316 RESID 319 (K): HA 4.279 4.279 4.669 -0.390 RESID 319 (K): CA 56.498 56.498 54.739 1.759 RESID 319 (K): CB 32.047 32.047 34.581 -2.534 RESID 319 (K): H 7.777 7.777 8.370 -0.593 RESID 320 (E): N 120.805 120.805 120.104 0.701 RESID 320 (E): HA 4.674 4.674 4.280 0.394 RESID 320 (E): CA 53.485 53.485 55.483 -1.998 RESID 320 (E): CB 28.353 28.353 29.050 -0.697 RESID 320 (E): H 8.012 8.012 8.623 -0.611 RESID 321 (P): HA 4.452 4.452 4.438 0.014 RESID 321 (P): CA 62.986 62.986 62.980 0.006 RESID 321 (P): CB 31.076 31.076 32.099 -1.023 RESID 322 (S): N 114.938 114.938 116.213 -1.275 RESID 322 (S): HA 4.502 4.502 4.373 0.129 RESID 322 (S): CA 57.313 57.313 58.764 -1.451 RESID 322 (S): CB 63.691 63.691 64.170 -0.479 RESID 322 (S): H 7.952 7.952 7.689 0.263 N HA C CA CB H RESID 300 (R): -1.893 0.059 ----- 0.830 -0.085 -0.139 RESID 301 (R): -2.877 0.852 ----- 0.110 0.074 0.131 RESID 302 (K): 2.432 0.290 ----- ----- 0.686 0.079 RESID 303 (S): 1.128 0.188 ----- ----- ----- 0.769 RESID 304 (G): 1.832 ----- ----- 0.260 ----- 0.703 RESID 305 (K): -1.143 -0.094 ----- 0.036 -0.230 -0.684 RESID 306 (Y): 0.605 0.897 ----- -1.309 -0.042 -0.956 RESID 307 (K): 0.506 0.133 ----- ----- ----- 0.025 RESID 308 (K): 2.003 -0.137 ----- -0.468 -0.825 0.198 RESID 309 (V): 0.225 0.244 ----- ----- 0.387 -0.640 RESID 310 (E): -0.566 0.082 ----- ----- ----- 0.460 RESID 311 (I): 1.682 0.066 ----- -2.730 0.493 0.458 RESID 312 (K): -0.473 0.174 ----- ----- -0.599 0.367 RESID 313 (E): ----- 0.024 ----- -0.579 ----- 0.407 RESID 315 (G): 9.869 ----- ----- ----- ----- 0.472 RESID 316 (E): -5.471 -0.323 ----- ----- -0.885 -0.618 RESID 317 (L): 2.182 0.080 ----- ----- -0.682 0.077 RESID 318 (R): ----- -0.101 ----- -0.290 -2.411 -0.671 RESID 319 (K): -0.316 -0.390 ----- 1.759 -2.534 -0.593 RESID 320 (E): 0.701 0.394 ----- -1.998 -0.697 -0.611 RESID 321 (P): ----- 0.014 ----- 0.006 -1.023 ----- RESID 322 (S): -1.275 0.129 ----- -1.451 -0.479 0.263 DATA CS_STAT_INFO N RMS: 2.956 ppm Count: 19 Average Difference: -0.482 +/- 2.997 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 23 Average Difference: -0.129 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 14 Average Difference: 0.398 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 17 Average Difference: 0.585 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 21 Average Difference: 0.024 +/- 0.525 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.805 0.029 RESID 299 (N): CA 52.995 52.995 53.320 -0.325 RESID 299 (N): CB 38.136 38.136 39.405 -1.269 RESID 300 (R): N 122.200 122.200 120.305 1.895 RESID 300 (R): HA 4.272 4.272 4.786 -0.514 RESID 300 (R): CA 56.988 56.988 55.769 1.219 RESID 300 (R): CB 29.939 29.939 28.903 1.036 RESID 300 (R): H 8.589 8.589 7.964 0.625 RESID 301 (R): N 120.350 120.350 125.275 -4.925 RESID 301 (R): HA 4.279 4.279 4.215 0.064 RESID 301 (R): CA 56.772 56.772 55.554 1.218 RESID 301 (R): CB 29.779 29.779 30.368 -0.589 RESID 301 (R): H 8.302 8.302 7.960 0.342 RESID 302 (K): N 120.966 120.966 124.894 -3.928 RESID 302 (K): HA 4.318 4.318 4.116 0.202 RESID 302 (K): CB 31.887 31.887 31.895 -0.008 RESID 302 (K): H 8.152 8.152 8.596 -0.444 RESID 303 (S): N 115.222 115.222 112.858 2.364 RESID 303 (S): HA 4.431 4.431 4.254 0.177 RESID 303 (S): H 8.125 8.125 7.692 0.433 RESID 304 (G): N 110.587 110.587 109.094 1.493 RESID 304 (G): CA 45.526 45.526 45.719 -0.193 RESID 304 (G): H 8.420 8.420 7.744 0.676 RESID 305 (K): N 120.698 120.698 121.369 -0.671 RESID 305 (K): HA 4.138 4.138 4.149 -0.011 RESID 305 (K): CA 58.159 58.159 58.361 -0.202 RESID 305 (K): CB 31.873 31.873 32.047 -0.174 RESID 305 (K): H 8.002 8.002 8.684 -0.682 RESID 306 (Y): N 118.055 118.055 116.853 1.202 RESID 306 (Y): HA 5.120 5.120 4.258 0.862 RESID 306 (Y): CA 59.562 59.562 60.695 -1.133 RESID 306 (Y): CB 37.419 37.419 37.232 0.187 RESID 306 (Y): H 7.813 7.813 8.567 -0.754 RESID 307 (K): N 119.831 119.831 119.186 0.645 RESID 307 (K): HA 4.202 4.202 4.054 0.148 RESID 307 (K): H 7.862 7.862 7.565 0.297 RESID 308 (K): N 119.822 119.822 117.012 2.810 RESID 308 (K): HA 4.105 4.105 4.312 -0.207 RESID 308 (K): CA 58.325 58.325 58.001 0.324 RESID 308 (K): CB 32.255 32.255 32.748 -0.493 RESID 308 (K): H 7.873 7.873 7.670 0.203 RESID 309 (V): N 119.326 119.326 119.467 -0.141 RESID 309 (V): HA 3.792 3.792 3.591 0.201 RESID 309 (V): CB 31.392 31.392 31.452 -0.060 RESID 309 (V): H 7.662 7.662 8.129 -0.467 RESID 310 (E): N 119.064 119.064 119.942 -0.878 RESID 310 (E): HA 4.136 4.136 4.085 0.051 RESID 310 (E): H 8.045 8.045 7.487 0.558 RESID 311 (I): N 121.066 121.066 119.230 1.836 RESID 311 (I): HA 3.864 3.864 3.819 0.045 RESID 311 (I): CA 61.181 61.181 64.010 -2.829 RESID 311 (I): CB 37.369 37.369 36.718 0.651 RESID 311 (I): H 8.041 8.041 7.549 0.492 RESID 312 (K): N 120.323 120.323 120.020 0.303 RESID 312 (K): HA 4.174 4.174 4.025 0.149 RESID 312 (K): CB 31.848 31.848 31.964 -0.116 RESID 312 (K): H 8.282 8.282 7.603 0.679 RESID 313 (E): HA 4.130 4.130 4.075 0.055 RESID 313 (E): CA 58.275 58.275 59.137 -0.862 RESID 313 (E): H 8.404 8.404 7.876 0.528 RESID 315 (G): N 113.742 113.742 105.496 8.246 RESID 315 (G): H 7.986 7.986 7.354 0.631 RESID 316 (E): N 117.775 117.775 123.256 -5.481 RESID 316 (E): HA 4.263 4.263 4.146 0.117 RESID 316 (E): CB 28.515 28.515 29.597 -1.082 RESID 316 (E): H 7.856 7.856 8.605 -0.749 RESID 317 (L): N 120.638 120.638 117.550 3.088 RESID 317 (L): HA 4.233 4.233 4.179 0.054 RESID 317 (L): CB 41.352 41.352 41.699 -0.347 RESID 317 (L): H 7.990 7.990 7.525 0.465 RESID 318 (R): HA 4.297 4.297 4.574 -0.277 RESID 318 (R): CA 56.450 56.450 54.550 1.900 RESID 318 (R): CB 29.771 29.771 30.298 -0.527 RESID 318 (R): H 7.193 7.193 7.625 -0.432 RESID 319 (K): N 119.715 119.715 121.756 -2.041 RESID 319 (K): HA 4.279 4.279 4.165 0.114 RESID 319 (K): CA 56.498 56.498 57.056 -0.558 RESID 319 (K): CB 32.047 32.047 32.937 -0.890 RESID 319 (K): H 7.777 7.777 7.690 0.087 RESID 320 (E): N 120.805 120.805 125.552 -4.747 RESID 320 (E): HA 4.674 4.674 4.464 0.210 RESID 320 (E): CA 53.485 53.485 54.851 -1.366 RESID 320 (E): CB 28.353 28.353 29.194 -0.841 RESID 320 (E): H 8.012 8.012 8.277 -0.265 RESID 321 (P): HA 4.452 4.452 4.470 -0.018 RESID 321 (P): CA 62.986 62.986 63.136 -0.150 RESID 321 (P): CB 31.076 31.076 31.957 -0.881 RESID 322 (S): N 114.938 114.938 116.984 -2.046 RESID 322 (S): HA 4.502 4.502 4.446 0.056 RESID 322 (S): CA 57.313 57.313 59.210 -1.897 RESID 322 (S): CB 63.691 63.691 62.992 0.699 RESID 322 (S): H 7.952 7.952 7.755 0.197 N HA C CA CB H RESID 300 (R): 1.895 -0.514 ----- 1.219 1.036 0.625 RESID 301 (R): -4.925 0.064 ----- 1.218 -0.589 0.342 RESID 302 (K): -3.928 0.202 ----- ----- -0.008 -0.444 RESID 303 (S): 2.364 0.177 ----- ----- ----- 0.433 RESID 304 (G): 1.493 ----- ----- -0.193 ----- 0.676 RESID 305 (K): -0.671 -0.011 ----- -0.202 -0.174 -0.682 RESID 306 (Y): 1.202 0.862 ----- -1.133 0.187 -0.754 RESID 307 (K): 0.645 0.148 ----- ----- ----- 0.297 RESID 308 (K): 2.810 -0.207 ----- 0.324 -0.493 0.203 RESID 309 (V): -0.141 0.201 ----- ----- -0.060 -0.467 RESID 310 (E): -0.878 0.051 ----- ----- ----- 0.558 RESID 311 (I): 1.836 0.045 ----- -2.829 0.651 0.492 RESID 312 (K): 0.303 0.149 ----- ----- -0.116 0.679 RESID 313 (E): ----- 0.055 ----- -0.862 ----- 0.528 RESID 315 (G): 8.246 ----- ----- ----- ----- 0.631 RESID 316 (E): -5.481 0.117 ----- ----- -1.082 -0.749 RESID 317 (L): 3.088 0.054 ----- ----- -0.347 0.465 RESID 318 (R): ----- -0.277 ----- 1.900 -0.527 -0.432 RESID 319 (K): -2.041 0.114 ----- -0.558 -0.890 0.087 RESID 320 (E): -4.747 0.210 ----- -1.366 -0.841 -0.265 RESID 321 (P): ----- -0.018 ----- -0.150 -0.881 ----- RESID 322 (S): -2.046 0.056 ----- -1.897 0.699 0.197 DATA CS_STAT_INFO N RMS: 3.277 ppm Count: 19 Average Difference: 0.051 +/- 3.366 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 23 Average Difference: -0.090 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 14 Average Difference: 0.347 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 0.691 ppm Count: 17 Average Difference: 0.277 +/- 0.652 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 21 Average Difference: -0.115 +/- 0.511 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.856 -0.022 RESID 299 (N): CA 52.995 52.995 52.563 0.432 RESID 299 (N): CB 38.136 38.136 38.484 -0.348 RESID 300 (R): N 122.200 122.200 124.942 -2.742 RESID 300 (R): HA 4.272 4.272 3.947 0.325 RESID 300 (R): CA 56.988 56.988 58.340 -1.352 RESID 300 (R): CB 29.939 29.939 30.630 -0.691 RESID 300 (R): H 8.589 8.589 8.795 -0.206 RESID 301 (R): N 120.350 120.350 119.509 0.841 RESID 301 (R): HA 4.279 4.279 3.738 0.541 RESID 301 (R): CA 56.772 56.772 57.641 -0.869 RESID 301 (R): CB 29.779 29.779 29.144 0.635 RESID 301 (R): H 8.302 8.302 8.327 -0.025 RESID 302 (K): N 120.966 120.966 118.815 2.151 RESID 302 (K): HA 4.318 4.318 4.002 0.316 RESID 302 (K): CB 31.887 31.887 31.368 0.519 RESID 302 (K): H 8.152 8.152 7.579 0.573 RESID 303 (S): N 115.222 115.222 115.200 0.022 RESID 303 (S): HA 4.431 4.431 4.249 0.182 RESID 303 (S): H 8.125 8.125 7.680 0.445 RESID 304 (G): N 110.587 110.587 108.267 2.320 RESID 304 (G): CA 45.526 45.526 45.674 -0.148 RESID 304 (G): H 8.420 8.420 7.973 0.447 RESID 305 (K): N 120.698 120.698 121.695 -0.997 RESID 305 (K): HA 4.138 4.138 4.060 0.078 RESID 305 (K): CA 58.159 58.159 58.468 -0.309 RESID 305 (K): CB 31.873 31.873 31.749 0.124 RESID 305 (K): H 8.002 8.002 8.389 -0.387 RESID 306 (Y): N 118.055 118.055 118.950 -0.895 RESID 306 (Y): HA 5.120 5.120 4.224 0.896 RESID 306 (Y): CA 59.562 59.562 60.829 -1.267 RESID 306 (Y): CB 37.419 37.419 37.447 -0.028 RESID 306 (Y): H 7.813 7.813 8.422 -0.609 RESID 307 (K): N 119.831 119.831 118.869 0.962 RESID 307 (K): HA 4.202 4.202 3.969 0.233 RESID 307 (K): H 7.862 7.862 7.653 0.209 RESID 308 (K): N 119.822 119.822 116.592 3.230 RESID 308 (K): HA 4.105 4.105 4.237 -0.132 RESID 308 (K): CA 58.325 58.325 58.702 -0.377 RESID 308 (K): CB 32.255 32.255 32.822 -0.567 RESID 308 (K): H 7.873 7.873 7.526 0.347 RESID 309 (V): N 119.326 119.326 119.634 -0.308 RESID 309 (V): HA 3.792 3.792 3.515 0.277 RESID 309 (V): CB 31.392 31.392 31.628 -0.236 RESID 309 (V): H 7.662 7.662 7.981 -0.319 RESID 310 (E): N 119.064 119.064 120.484 -1.420 RESID 310 (E): HA 4.136 4.136 4.376 -0.240 RESID 310 (E): H 8.045 8.045 7.621 0.424 RESID 311 (I): N 121.066 121.066 120.345 0.721 RESID 311 (I): HA 3.864 3.864 3.791 0.073 RESID 311 (I): CA 61.181 61.181 64.462 -3.281 RESID 311 (I): CB 37.369 37.369 37.778 -0.409 RESID 311 (I): H 8.041 8.041 7.588 0.453 RESID 312 (K): N 120.323 120.323 120.113 0.210 RESID 312 (K): HA 4.174 4.174 4.042 0.132 RESID 312 (K): CB 31.848 31.848 32.092 -0.244 RESID 312 (K): H 8.282 8.282 7.733 0.549 RESID 313 (E): HA 4.130 4.130 4.043 0.087 RESID 313 (E): CA 58.275 58.275 59.358 -1.083 RESID 313 (E): H 8.404 8.404 7.869 0.535 RESID 315 (G): N 113.742 113.742 107.893 5.849 RESID 315 (G): H 7.986 7.986 7.751 0.235 RESID 316 (E): N 117.775 117.775 120.166 -2.391 RESID 316 (E): HA 4.263 4.263 4.147 0.116 RESID 316 (E): CB 28.515 28.515 29.328 -0.813 RESID 316 (E): H 7.856 7.856 8.093 -0.237 RESID 317 (L): N 120.638 120.638 118.795 1.843 RESID 317 (L): HA 4.233 4.233 4.253 -0.020 RESID 317 (L): CB 41.352 41.352 42.675 -1.323 RESID 317 (L): H 7.990 7.990 7.604 0.386 RESID 318 (R): HA 4.297 4.297 4.496 -0.199 RESID 318 (R): CA 56.450 56.450 56.645 -0.195 RESID 318 (R): CB 29.771 29.771 32.372 -2.601 RESID 318 (R): H 7.193 7.193 8.305 -1.112 RESID 319 (K): N 119.715 119.715 118.264 1.451 RESID 319 (K): HA 4.279 4.279 4.514 -0.235 RESID 319 (K): CA 56.498 56.498 54.214 2.284 RESID 319 (K): CB 32.047 32.047 34.542 -2.495 RESID 319 (K): H 7.777 7.777 7.578 0.199 RESID 320 (E): N 120.805 120.805 119.846 0.959 RESID 320 (E): HA 4.674 4.674 4.328 0.346 RESID 320 (E): CA 53.485 53.485 55.448 -1.963 RESID 320 (E): CB 28.353 28.353 29.171 -0.817 RESID 320 (E): H 8.012 8.012 8.631 -0.619 RESID 321 (P): HA 4.452 4.452 4.412 0.040 RESID 321 (P): CA 62.986 62.986 63.031 -0.045 RESID 321 (P): CB 31.076 31.076 32.022 -0.946 RESID 322 (S): N 114.938 114.938 115.569 -0.631 RESID 322 (S): HA 4.502 4.502 4.271 0.231 RESID 322 (S): CA 57.313 57.313 58.193 -0.880 RESID 322 (S): CB 63.691 63.691 63.899 -0.208 RESID 322 (S): H 7.952 7.952 7.779 0.173 N HA C CA CB H RESID 300 (R): -2.742 0.325 ----- -1.352 -0.691 -0.206 RESID 301 (R): 0.841 0.541 ----- -0.869 0.635 -0.025 RESID 302 (K): 2.151 0.316 ----- ----- 0.519 0.573 RESID 303 (S): 0.022 0.182 ----- ----- ----- 0.445 RESID 304 (G): 2.320 ----- ----- -0.148 ----- 0.447 RESID 305 (K): -0.997 0.078 ----- -0.309 0.124 -0.387 RESID 306 (Y): -0.895 0.896 ----- -1.267 -0.028 -0.609 RESID 307 (K): 0.962 0.233 ----- ----- ----- 0.209 RESID 308 (K): 3.230 -0.132 ----- -0.377 -0.567 0.347 RESID 309 (V): -0.308 0.277 ----- ----- -0.236 -0.319 RESID 310 (E): -1.420 -0.240 ----- ----- ----- 0.424 RESID 311 (I): 0.721 0.073 ----- -3.281 -0.409 0.453 RESID 312 (K): 0.210 0.132 ----- ----- -0.244 0.549 RESID 313 (E): ----- 0.087 ----- -1.083 ----- 0.535 RESID 315 (G): 5.849 ----- ----- ----- ----- 0.235 RESID 316 (E): -2.391 0.116 ----- ----- -0.813 -0.237 RESID 317 (L): 1.843 -0.020 ----- ----- -1.323 0.386 RESID 318 (R): ----- -0.199 ----- -0.195 -2.601 -1.112 RESID 319 (K): 1.451 -0.235 ----- 2.284 -2.495 0.199 RESID 320 (E): 0.959 0.346 ----- -1.963 -0.817 -0.619 RESID 321 (P): ----- 0.040 ----- -0.045 -0.946 ----- RESID 322 (S): -0.631 0.231 ----- -0.880 -0.208 0.173 DATA CS_STAT_INFO N RMS: 2.062 ppm Count: 19 Average Difference: -0.588 +/- 2.031 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 23 Average Difference: -0.159 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.375 ppm Count: 14 Average Difference: 0.647 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 17 Average Difference: 0.615 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 21 Average Difference: -0.069 +/- 0.468 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.794 0.040 RESID 299 (N): CA 52.995 52.995 52.651 0.343 RESID 299 (N): CB 38.136 38.136 37.895 0.241 RESID 300 (R): N 122.200 122.200 124.470 -2.270 RESID 300 (R): HA 4.272 4.272 4.259 0.013 RESID 300 (R): CA 56.988 56.988 55.844 1.144 RESID 300 (R): CB 29.939 29.939 29.153 0.786 RESID 300 (R): H 8.589 8.589 8.064 0.525 RESID 301 (R): N 120.350 120.350 119.699 0.651 RESID 301 (R): HA 4.279 4.279 3.224 1.055 RESID 301 (R): CA 56.772 56.772 58.205 -1.433 RESID 301 (R): CB 29.779 29.779 29.731 0.048 RESID 301 (R): H 8.302 8.302 7.823 0.479 RESID 302 (K): N 120.966 120.966 115.619 5.347 RESID 302 (K): HA 4.318 4.318 4.020 0.298 RESID 302 (K): CB 31.887 31.887 30.787 1.100 RESID 302 (K): H 8.152 8.152 7.845 0.307 RESID 303 (S): N 115.222 115.222 114.771 0.451 RESID 303 (S): HA 4.431 4.431 4.202 0.229 RESID 303 (S): H 8.125 8.125 7.491 0.634 RESID 304 (G): N 110.587 110.587 107.527 3.060 RESID 304 (G): CA 45.526 45.526 45.228 0.298 RESID 304 (G): H 8.420 8.420 7.851 0.569 RESID 305 (K): N 120.698 120.698 122.798 -2.100 RESID 305 (K): HA 4.138 4.138 4.119 0.019 RESID 305 (K): CA 58.159 58.159 58.357 -0.198 RESID 305 (K): CB 31.873 31.873 31.822 0.051 RESID 305 (K): H 8.002 8.002 8.714 -0.712 RESID 306 (Y): N 118.055 118.055 118.768 -0.713 RESID 306 (Y): HA 5.120 5.120 4.317 0.803 RESID 306 (Y): CA 59.562 59.562 60.566 -1.004 RESID 306 (Y): CB 37.419 37.419 37.353 0.066 RESID 306 (Y): H 7.813 7.813 8.629 -0.816 RESID 307 (K): N 119.831 119.831 119.039 0.792 RESID 307 (K): HA 4.202 4.202 4.093 0.109 RESID 307 (K): H 7.862 7.862 7.546 0.316 RESID 308 (K): N 119.822 119.822 116.868 2.954 RESID 308 (K): HA 4.105 4.105 4.269 -0.164 RESID 308 (K): CA 58.325 58.325 57.562 0.763 RESID 308 (K): CB 32.255 32.255 33.000 -0.745 RESID 308 (K): H 7.873 7.873 7.777 0.096 RESID 309 (V): N 119.326 119.326 119.090 0.236 RESID 309 (V): HA 3.792 3.792 3.709 0.083 RESID 309 (V): CB 31.392 31.392 32.038 -0.646 RESID 309 (V): H 7.662 7.662 7.966 -0.304 RESID 310 (E): N 119.064 119.064 121.383 -2.319 RESID 310 (E): HA 4.136 4.136 4.374 -0.238 RESID 310 (E): H 8.045 8.045 7.520 0.525 RESID 311 (I): N 121.066 121.066 119.665 1.401 RESID 311 (I): HA 3.864 3.864 3.785 0.079 RESID 311 (I): CA 61.181 61.181 64.653 -3.472 RESID 311 (I): CB 37.369 37.369 37.756 -0.387 RESID 311 (I): H 8.041 8.041 7.902 0.139 RESID 312 (K): N 120.323 120.323 120.093 0.230 RESID 312 (K): HA 4.174 4.174 3.950 0.224 RESID 312 (K): CB 31.848 31.848 32.178 -0.330 RESID 312 (K): H 8.282 8.282 7.402 0.880 RESID 313 (E): HA 4.130 4.130 4.161 -0.031 RESID 313 (E): CA 58.275 58.275 59.369 -1.094 RESID 313 (E): H 8.404 8.404 8.063 0.341 RESID 315 (G): N 113.742 113.742 106.909 6.833 RESID 315 (G): H 7.986 7.986 7.810 0.176 RESID 316 (E): N 117.775 117.775 121.796 -4.021 RESID 316 (E): HA 4.263 4.263 4.133 0.130 RESID 316 (E): CB 28.515 28.515 29.341 -0.826 RESID 316 (E): H 7.856 7.856 8.435 -0.579 RESID 317 (L): N 120.638 120.638 121.226 -0.588 RESID 317 (L): HA 4.233 4.233 4.150 0.083 RESID 317 (L): CB 41.352 41.352 41.901 -0.549 RESID 317 (L): H 7.990 7.990 7.727 0.263 RESID 318 (R): HA 4.297 4.297 4.526 -0.229 RESID 318 (R): CA 56.450 56.450 54.894 1.556 RESID 318 (R): CB 29.771 29.771 31.000 -1.229 RESID 318 (R): H 7.193 7.193 7.379 -0.186 RESID 319 (K): N 119.715 119.715 120.960 -1.245 RESID 319 (K): HA 4.279 4.279 4.051 0.228 RESID 319 (K): CA 56.498 56.498 56.846 -0.348 RESID 319 (K): CB 32.047 32.047 31.537 0.510 RESID 319 (K): H 7.777 7.777 7.330 0.447 RESID 320 (E): N 120.805 120.805 125.752 -4.947 RESID 320 (E): HA 4.674 4.674 4.294 0.380 RESID 320 (E): CA 53.485 53.485 55.166 -1.681 RESID 320 (E): CB 28.353 28.353 29.666 -1.313 RESID 320 (E): H 8.012 8.012 8.525 -0.513 RESID 321 (P): HA 4.452 4.452 4.409 0.043 RESID 321 (P): CA 62.986 62.986 63.599 -0.613 RESID 321 (P): CB 31.076 31.076 32.021 -0.945 RESID 322 (S): N 114.938 114.938 115.809 -0.871 RESID 322 (S): HA 4.502 4.502 4.449 0.053 RESID 322 (S): CA 57.313 57.313 58.685 -1.372 RESID 322 (S): CB 63.691 63.691 62.286 1.405 RESID 322 (S): H 7.952 7.952 7.989 -0.037 N HA C CA CB H RESID 300 (R): -2.270 0.013 ----- 1.144 0.786 0.525 RESID 301 (R): 0.651 1.055 ----- -1.433 0.048 0.479 RESID 302 (K): 5.347 0.298 ----- ----- 1.100 0.307 RESID 303 (S): 0.451 0.229 ----- ----- ----- 0.634 RESID 304 (G): 3.060 ----- ----- 0.298 ----- 0.569 RESID 305 (K): -2.100 0.019 ----- -0.198 0.051 -0.712 RESID 306 (Y): -0.713 0.803 ----- -1.004 0.066 -0.816 RESID 307 (K): 0.792 0.109 ----- ----- ----- 0.316 RESID 308 (K): 2.954 -0.164 ----- 0.763 -0.745 0.096 RESID 309 (V): 0.236 0.083 ----- ----- -0.646 -0.304 RESID 310 (E): -2.319 -0.238 ----- ----- ----- 0.525 RESID 311 (I): 1.401 0.079 ----- -3.472 -0.387 0.139 RESID 312 (K): 0.230 0.224 ----- ----- -0.330 0.880 RESID 313 (E): ----- -0.031 ----- -1.094 ----- 0.341 RESID 315 (G): 6.833 ----- ----- ----- ----- 0.176 RESID 316 (E): -4.021 0.130 ----- ----- -0.826 -0.579 RESID 317 (L): -0.588 0.083 ----- ----- -0.549 0.263 RESID 318 (R): ----- -0.229 ----- 1.556 -1.229 -0.186 RESID 319 (K): -1.245 0.228 ----- -0.348 0.510 0.447 RESID 320 (E): -4.947 0.380 ----- -1.681 -1.313 -0.513 RESID 321 (P): ----- 0.043 ----- -0.613 -0.945 ----- RESID 322 (S): -0.871 0.053 ----- -1.372 1.405 -0.037 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 19 Average Difference: -0.152 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 23 Average Difference: -0.159 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 14 Average Difference: 0.508 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 0.785 ppm Count: 17 Average Difference: 0.162 +/- 0.792 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 21 Average Difference: -0.121 +/- 0.475 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.914 -0.080 RESID 299 (N): CA 52.995 52.995 52.859 0.136 RESID 299 (N): CB 38.136 38.136 40.487 -2.351 RESID 300 (R): N 122.200 122.200 122.546 -0.346 RESID 300 (R): HA 4.272 4.272 4.002 0.270 RESID 300 (R): CA 56.988 56.988 57.767 -0.779 RESID 300 (R): CB 29.939 29.939 30.463 -0.524 RESID 300 (R): H 8.589 8.589 8.866 -0.277 RESID 301 (R): N 120.350 120.350 119.400 0.950 RESID 301 (R): HA 4.279 4.279 2.116 2.163 RESID 301 (R): CA 56.772 56.772 57.449 -0.677 RESID 301 (R): CB 29.779 29.779 28.890 0.889 RESID 301 (R): H 8.302 8.302 8.205 0.097 RESID 302 (K): N 120.966 120.966 120.139 0.827 RESID 302 (K): HA 4.318 4.318 4.013 0.305 RESID 302 (K): CB 31.887 31.887 31.540 0.347 RESID 302 (K): H 8.152 8.152 7.556 0.596 RESID 303 (S): N 115.222 115.222 112.639 2.583 RESID 303 (S): HA 4.431 4.431 4.216 0.215 RESID 303 (S): H 8.125 8.125 7.799 0.326 RESID 304 (G): N 110.587 110.587 107.824 2.763 RESID 304 (G): CA 45.526 45.526 45.906 -0.380 RESID 304 (G): H 8.420 8.420 7.913 0.507 RESID 305 (K): N 120.698 120.698 122.333 -1.635 RESID 305 (K): HA 4.138 4.138 4.146 -0.008 RESID 305 (K): CA 58.159 58.159 58.174 -0.015 RESID 305 (K): CB 31.873 31.873 31.982 -0.109 RESID 305 (K): H 8.002 8.002 8.675 -0.673 RESID 306 (Y): N 118.055 118.055 118.569 -0.514 RESID 306 (Y): HA 5.120 5.120 4.175 0.945 RESID 306 (Y): CA 59.562 59.562 60.466 -0.904 RESID 306 (Y): CB 37.419 37.419 37.358 0.061 RESID 306 (Y): H 7.813 7.813 8.416 -0.603 RESID 307 (K): N 119.831 119.831 119.459 0.372 RESID 307 (K): HA 4.202 4.202 4.100 0.102 RESID 307 (K): H 7.862 7.862 7.680 0.182 RESID 308 (K): N 119.822 119.822 116.667 3.155 RESID 308 (K): HA 4.105 4.105 4.204 -0.099 RESID 308 (K): CA 58.325 58.325 58.627 -0.302 RESID 308 (K): CB 32.255 32.255 33.105 -0.850 RESID 308 (K): H 7.873 7.873 7.713 0.160 RESID 309 (V): N 119.326 119.326 118.260 1.066 RESID 309 (V): HA 3.792 3.792 3.800 -0.008 RESID 309 (V): CB 31.392 31.392 32.448 -1.056 RESID 309 (V): H 7.662 7.662 7.525 0.137 RESID 310 (E): N 119.064 119.064 120.782 -1.718 RESID 310 (E): HA 4.136 4.136 4.088 0.048 RESID 310 (E): H 8.045 8.045 7.620 0.425 RESID 311 (I): N 121.066 121.066 118.769 2.297 RESID 311 (I): HA 3.864 3.864 3.819 0.045 RESID 311 (I): CA 61.181 61.181 63.921 -2.740 RESID 311 (I): CB 37.369 37.369 36.847 0.522 RESID 311 (I): H 8.041 8.041 7.672 0.369 RESID 312 (K): N 120.323 120.323 119.612 0.711 RESID 312 (K): HA 4.174 4.174 4.063 0.111 RESID 312 (K): CB 31.848 31.848 32.795 -0.947 RESID 312 (K): H 8.282 8.282 7.611 0.671 RESID 313 (E): HA 4.130 4.130 4.064 0.066 RESID 313 (E): CA 58.275 58.275 58.934 -0.658 RESID 313 (E): H 8.404 8.404 7.808 0.596 RESID 315 (G): N 113.742 113.742 107.129 6.613 RESID 315 (G): H 7.986 7.986 7.784 0.202 RESID 316 (E): N 117.775 117.775 122.209 -4.434 RESID 316 (E): HA 4.263 4.263 4.295 -0.032 RESID 316 (E): CB 28.515 28.515 29.232 -0.717 RESID 316 (E): H 7.856 7.856 7.926 -0.070 RESID 317 (L): N 120.638 120.638 121.434 -0.796 RESID 317 (L): HA 4.233 4.233 4.036 0.197 RESID 317 (L): CB 41.352 41.352 42.036 -0.684 RESID 317 (L): H 7.990 7.990 8.255 -0.265 RESID 318 (R): HA 4.297 4.297 4.262 0.035 RESID 318 (R): CA 56.450 56.450 57.891 -1.441 RESID 318 (R): CB 29.771 29.771 29.301 0.470 RESID 318 (R): H 7.193 7.193 7.841 -0.648 RESID 319 (K): N 119.715 119.715 118.891 0.824 RESID 319 (K): HA 4.279 4.279 4.252 0.027 RESID 319 (K): CA 56.498 56.498 56.590 -0.092 RESID 319 (K): CB 32.047 32.047 32.303 -0.256 RESID 319 (K): H 7.777 7.777 7.569 0.208 RESID 320 (E): N 120.805 120.805 121.499 -0.694 RESID 320 (E): HA 4.674 4.674 4.280 0.394 RESID 320 (E): CA 53.485 53.485 55.043 -1.558 RESID 320 (E): CB 28.353 28.353 29.490 -1.137 RESID 320 (E): H 8.012 8.012 7.816 0.196 RESID 321 (P): HA 4.452 4.452 4.480 -0.028 RESID 321 (P): CA 62.986 62.986 62.854 0.132 RESID 321 (P): CB 31.076 31.076 32.086 -1.010 RESID 322 (S): N 114.938 114.938 112.801 2.137 RESID 322 (S): HA 4.502 4.502 4.176 0.326 RESID 322 (S): CA 57.313 57.313 58.937 -1.624 RESID 322 (S): CB 63.691 63.691 62.807 0.884 RESID 322 (S): H 7.952 7.952 8.082 -0.130 N HA C CA CB H RESID 300 (R): -0.346 0.270 ----- -0.779 -0.524 -0.277 RESID 301 (R): 0.950 2.163 ----- -0.677 0.889 0.097 RESID 302 (K): 0.827 0.305 ----- ----- 0.347 0.596 RESID 303 (S): 2.583 0.215 ----- ----- ----- 0.326 RESID 304 (G): 2.763 ----- ----- -0.380 ----- 0.507 RESID 305 (K): -1.635 -0.008 ----- -0.015 -0.109 -0.673 RESID 306 (Y): -0.514 0.945 ----- -0.904 0.061 -0.603 RESID 307 (K): 0.372 0.102 ----- ----- ----- 0.182 RESID 308 (K): 3.155 -0.099 ----- -0.302 -0.850 0.160 RESID 309 (V): 1.066 -0.008 ----- ----- -1.056 0.137 RESID 310 (E): -1.718 0.048 ----- ----- ----- 0.425 RESID 311 (I): 2.297 0.045 ----- -2.740 0.522 0.369 RESID 312 (K): 0.711 0.111 ----- ----- -0.947 0.671 RESID 313 (E): ----- 0.066 ----- -0.658 ----- 0.596 RESID 315 (G): 6.613 ----- ----- ----- ----- 0.202 RESID 316 (E): -4.434 -0.032 ----- ----- -0.717 -0.070 RESID 317 (L): -0.796 0.197 ----- ----- -0.684 -0.265 RESID 318 (R): ----- 0.035 ----- -1.441 0.470 -0.648 RESID 319 (K): 0.824 0.027 ----- -0.092 -0.256 0.208 RESID 320 (E): -0.694 0.394 ----- -1.558 -1.137 0.196 RESID 321 (P): ----- -0.028 ----- 0.132 -1.010 ----- RESID 322 (S): 2.137 0.326 ----- -1.624 0.884 -0.130 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 19 Average Difference: -0.745 +/- 2.335 ppm DATA CS_STAT_INFO HA RMS: 0.522 ppm Count: 23 Average Difference: -0.240 +/- 0.474 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 14 Average Difference: 0.779 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 17 Average Difference: 0.381 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 21 Average Difference: -0.096 +/- 0.404 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.509 0.325 RESID 299 (N): CA 52.995 52.995 53.326 -0.331 RESID 299 (N): CB 38.136 38.136 38.263 -0.127 RESID 300 (R): N 122.200 122.200 120.936 1.264 RESID 300 (R): HA 4.272 4.272 4.001 0.271 RESID 300 (R): CA 56.988 56.988 59.120 -2.132 RESID 300 (R): CB 29.939 29.939 30.168 -0.229 RESID 300 (R): H 8.589 8.589 8.512 0.077 RESID 301 (R): N 120.350 120.350 116.205 4.145 RESID 301 (R): HA 4.279 4.279 2.439 1.840 RESID 301 (R): CA 56.772 56.772 57.428 -0.656 RESID 301 (R): CB 29.779 29.779 28.861 0.918 RESID 301 (R): H 8.302 8.302 8.446 -0.144 RESID 302 (K): N 120.966 120.966 118.905 2.061 RESID 302 (K): HA 4.318 4.318 4.141 0.177 RESID 302 (K): CB 31.887 31.887 31.977 -0.090 RESID 302 (K): H 8.152 8.152 7.512 0.640 RESID 303 (S): N 115.222 115.222 114.413 0.809 RESID 303 (S): HA 4.431 4.431 4.279 0.152 RESID 303 (S): H 8.125 8.125 7.691 0.434 RESID 304 (G): N 110.587 110.587 108.130 2.457 RESID 304 (G): CA 45.526 45.526 45.684 -0.159 RESID 304 (G): H 8.420 8.420 8.027 0.393 RESID 305 (K): N 120.698 120.698 121.351 -0.653 RESID 305 (K): HA 4.138 4.138 4.042 0.096 RESID 305 (K): CA 58.159 58.159 58.530 -0.371 RESID 305 (K): CB 31.873 31.873 31.795 0.078 RESID 305 (K): H 8.002 8.002 8.253 -0.251 RESID 306 (Y): N 118.055 118.055 119.676 -1.621 RESID 306 (Y): HA 5.120 5.120 4.274 0.846 RESID 306 (Y): CA 59.562 59.562 60.606 -1.044 RESID 306 (Y): CB 37.419 37.419 37.478 -0.060 RESID 306 (Y): H 7.813 7.813 8.192 -0.379 RESID 307 (K): N 119.831 119.831 119.323 0.508 RESID 307 (K): HA 4.202 4.202 4.082 0.120 RESID 307 (K): H 7.862 7.862 7.678 0.184 RESID 308 (K): N 119.822 119.822 117.317 2.505 RESID 308 (K): HA 4.105 4.105 4.290 -0.185 RESID 308 (K): CA 58.325 58.325 58.646 -0.321 RESID 308 (K): CB 32.255 32.255 32.856 -0.601 RESID 308 (K): H 7.873 7.873 7.655 0.218 RESID 309 (V): N 119.326 119.326 119.303 0.023 RESID 309 (V): HA 3.792 3.792 3.727 0.065 RESID 309 (V): CB 31.392 31.392 31.808 -0.416 RESID 309 (V): H 7.662 7.662 7.723 -0.061 RESID 310 (E): N 119.064 119.064 121.492 -2.428 RESID 310 (E): HA 4.136 4.136 3.993 0.143 RESID 310 (E): H 8.045 8.045 7.993 0.052 RESID 311 (I): N 121.066 121.066 119.307 1.759 RESID 311 (I): HA 3.864 3.864 3.772 0.092 RESID 311 (I): CA 61.181 61.181 64.303 -3.122 RESID 311 (I): CB 37.369 37.369 37.714 -0.345 RESID 311 (I): H 8.041 8.041 8.173 -0.132 RESID 312 (K): N 120.323 120.323 119.115 1.208 RESID 312 (K): HA 4.174 4.174 4.142 0.032 RESID 312 (K): CB 31.848 31.848 32.381 -0.533 RESID 312 (K): H 8.282 8.282 8.180 0.102 RESID 313 (E): HA 4.130 4.130 4.318 -0.188 RESID 313 (E): CA 58.275 58.275 59.120 -0.845 RESID 313 (E): H 8.404 8.404 7.604 0.800 RESID 315 (G): N 113.742 113.742 105.877 7.865 RESID 315 (G): H 7.986 7.986 7.362 0.624 RESID 316 (E): N 117.775 117.775 122.871 -5.096 RESID 316 (E): HA 4.263 4.263 4.068 0.195 RESID 316 (E): CB 28.515 28.515 29.126 -0.611 RESID 316 (E): H 7.856 7.856 8.628 -0.772 RESID 317 (L): N 120.638 120.638 121.136 -0.498 RESID 317 (L): HA 4.233 4.233 4.061 0.172 RESID 317 (L): CB 41.352 41.352 41.929 -0.577 RESID 317 (L): H 7.990 7.990 7.521 0.469 RESID 318 (R): HA 4.297 4.297 4.189 0.108 RESID 318 (R): CA 56.450 56.450 57.004 -0.554 RESID 318 (R): CB 29.771 29.771 30.645 -0.874 RESID 318 (R): H 7.193 7.193 7.670 -0.477 RESID 319 (K): N 119.715 119.715 118.797 0.918 RESID 319 (K): HA 4.279 4.279 4.577 -0.298 RESID 319 (K): CA 56.498 56.498 54.571 1.927 RESID 319 (K): CB 32.047 32.047 33.614 -1.567 RESID 319 (K): H 7.777 7.777 7.783 -0.006 RESID 320 (E): N 120.805 120.805 119.971 0.834 RESID 320 (E): HA 4.674 4.674 4.367 0.307 RESID 320 (E): CA 53.485 53.485 55.163 -1.678 RESID 320 (E): CB 28.353 28.353 28.800 -0.447 RESID 320 (E): H 8.012 8.012 8.493 -0.481 RESID 321 (P): HA 4.452 4.452 4.469 -0.017 RESID 321 (P): CA 62.986 62.986 63.169 -0.183 RESID 321 (P): CB 31.076 31.076 32.651 -1.575 RESID 322 (S): N 114.938 114.938 113.595 1.343 RESID 322 (S): HA 4.502 4.502 4.627 -0.125 RESID 322 (S): CA 57.313 57.313 57.144 0.169 RESID 322 (S): CB 63.691 63.691 64.834 -1.143 RESID 322 (S): H 7.952 7.952 7.649 0.303 N HA C CA CB H RESID 300 (R): 1.264 0.271 ----- -2.132 -0.229 0.077 RESID 301 (R): 4.145 1.840 ----- -0.656 0.918 -0.144 RESID 302 (K): 2.061 0.177 ----- ----- -0.090 0.640 RESID 303 (S): 0.809 0.152 ----- ----- ----- 0.434 RESID 304 (G): 2.457 ----- ----- -0.159 ----- 0.393 RESID 305 (K): -0.653 0.096 ----- -0.371 0.078 -0.251 RESID 306 (Y): -1.621 0.846 ----- -1.044 -0.060 -0.379 RESID 307 (K): 0.508 0.120 ----- ----- ----- 0.184 RESID 308 (K): 2.505 -0.185 ----- -0.321 -0.601 0.218 RESID 309 (V): 0.023 0.065 ----- ----- -0.416 -0.061 RESID 310 (E): -2.428 0.143 ----- ----- ----- 0.052 RESID 311 (I): 1.759 0.092 ----- -3.122 -0.345 -0.132 RESID 312 (K): 1.208 0.032 ----- ----- -0.533 0.102 RESID 313 (E): ----- -0.188 ----- -0.845 ----- 0.800 RESID 315 (G): 7.865 ----- ----- ----- ----- 0.624 RESID 316 (E): -5.096 0.195 ----- ----- -0.611 -0.772 RESID 317 (L): -0.498 0.172 ----- ----- -0.577 0.469 RESID 318 (R): ----- 0.108 ----- -0.554 -0.874 -0.477 RESID 319 (K): 0.918 -0.298 ----- 1.927 -1.567 -0.006 RESID 320 (E): 0.834 0.307 ----- -1.678 -0.447 -0.481 RESID 321 (P): ----- -0.017 ----- -0.183 -1.575 ----- RESID 322 (S): 1.343 -0.125 ----- 0.169 -1.143 0.303 DATA CS_STAT_INFO N RMS: 2.726 ppm Count: 19 Average Difference: -0.916 +/- 2.638 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 23 Average Difference: -0.206 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 14 Average Difference: 0.664 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 0.758 ppm Count: 17 Average Difference: 0.482 +/- 0.603 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 21 Average Difference: -0.076 +/- 0.411 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.953 -0.119 RESID 299 (N): CA 52.995 52.995 52.779 0.216 RESID 299 (N): CB 38.136 38.136 39.533 -1.397 RESID 300 (R): N 122.200 122.200 124.998 -2.798 RESID 300 (R): HA 4.272 4.272 3.978 0.294 RESID 300 (R): CA 56.988 56.988 58.674 -1.686 RESID 300 (R): CB 29.939 29.939 30.619 -0.680 RESID 300 (R): H 8.589 8.589 8.941 -0.352 RESID 301 (R): N 120.350 120.350 118.016 2.334 RESID 301 (R): HA 4.279 4.279 3.893 0.386 RESID 301 (R): CA 56.772 56.772 57.666 -0.894 RESID 301 (R): CB 29.779 29.779 29.545 0.234 RESID 301 (R): H 8.302 8.302 8.169 0.133 RESID 302 (K): N 120.966 120.966 119.780 1.186 RESID 302 (K): HA 4.318 4.318 4.020 0.298 RESID 302 (K): CB 31.887 31.887 31.436 0.451 RESID 302 (K): H 8.152 8.152 7.481 0.671 RESID 303 (S): N 115.222 115.222 114.458 0.764 RESID 303 (S): HA 4.431 4.431 4.285 0.146 RESID 303 (S): H 8.125 8.125 7.523 0.602 RESID 304 (G): N 110.587 110.587 109.183 1.404 RESID 304 (G): CA 45.526 45.526 45.701 -0.175 RESID 304 (G): H 8.420 8.420 8.096 0.324 RESID 305 (K): N 120.698 120.698 122.361 -1.663 RESID 305 (K): HA 4.138 4.138 4.088 0.050 RESID 305 (K): CA 58.159 58.159 58.121 0.038 RESID 305 (K): CB 31.873 31.873 31.577 0.296 RESID 305 (K): H 8.002 8.002 8.542 -0.540 RESID 306 (Y): N 118.055 118.055 118.837 -0.782 RESID 306 (Y): HA 5.120 5.120 4.278 0.842 RESID 306 (Y): CA 59.562 59.562 60.513 -0.951 RESID 306 (Y): CB 37.419 37.419 37.300 0.119 RESID 306 (Y): H 7.813 7.813 8.520 -0.707 RESID 307 (K): N 119.831 119.831 118.867 0.964 RESID 307 (K): HA 4.202 4.202 3.966 0.236 RESID 307 (K): H 7.862 7.862 7.556 0.306 RESID 308 (K): N 119.822 119.822 117.753 2.069 RESID 308 (K): HA 4.105 4.105 4.247 -0.142 RESID 308 (K): CA 58.325 58.325 58.425 -0.100 RESID 308 (K): CB 32.255 32.255 32.811 -0.556 RESID 308 (K): H 7.873 7.873 7.606 0.267 RESID 309 (V): N 119.326 119.326 119.851 -0.525 RESID 309 (V): HA 3.792 3.792 3.507 0.285 RESID 309 (V): CB 31.392 31.392 31.840 -0.448 RESID 309 (V): H 7.662 7.662 8.011 -0.349 RESID 310 (E): N 119.064 119.064 120.839 -1.775 RESID 310 (E): HA 4.136 4.136 4.316 -0.180 RESID 310 (E): H 8.045 8.045 7.671 0.374 RESID 311 (I): N 121.066 121.066 119.802 1.264 RESID 311 (I): HA 3.864 3.864 3.828 0.036 RESID 311 (I): CA 61.181 61.181 63.534 -2.353 RESID 311 (I): CB 37.369 37.369 38.043 -0.674 RESID 311 (I): H 8.041 8.041 7.589 0.452 RESID 312 (K): N 120.323 120.323 120.209 0.114 RESID 312 (K): HA 4.174 4.174 3.893 0.281 RESID 312 (K): CB 31.848 31.848 32.252 -0.404 RESID 312 (K): H 8.282 8.282 7.463 0.819 RESID 313 (E): HA 4.130 4.130 4.167 -0.037 RESID 313 (E): CA 58.275 58.275 59.319 -1.044 RESID 313 (E): H 8.404 8.404 7.985 0.419 RESID 315 (G): N 113.742 113.742 105.501 8.241 RESID 315 (G): H 7.986 7.986 7.811 0.175 RESID 316 (E): N 117.775 117.775 122.582 -4.807 RESID 316 (E): HA 4.263 4.263 4.124 0.139 RESID 316 (E): CB 28.515 28.515 29.234 -0.719 RESID 316 (E): H 7.856 7.856 8.667 -0.811 RESID 317 (L): N 120.638 120.638 122.017 -1.379 RESID 317 (L): HA 4.233 4.233 4.122 0.111 RESID 317 (L): CB 41.352 41.352 42.343 -0.991 RESID 317 (L): H 7.990 7.990 7.748 0.242 RESID 318 (R): HA 4.297 4.297 4.442 -0.145 RESID 318 (R): CA 56.450 56.450 54.828 1.622 RESID 318 (R): CB 29.771 29.771 30.813 -1.042 RESID 318 (R): H 7.193 7.193 7.389 -0.196 RESID 319 (K): N 119.715 119.715 121.935 -2.220 RESID 319 (K): HA 4.279 4.279 4.094 0.185 RESID 319 (K): CA 56.498 56.498 56.990 -0.492 RESID 319 (K): CB 32.047 32.047 31.611 0.436 RESID 319 (K): H 7.777 7.777 7.381 0.396 RESID 320 (E): N 120.805 120.805 127.156 -6.351 RESID 320 (E): HA 4.674 4.674 4.566 0.108 RESID 320 (E): CA 53.485 53.485 53.641 -0.155 RESID 320 (E): CB 28.353 28.353 30.040 -1.687 RESID 320 (E): H 8.012 8.012 8.416 -0.404 RESID 321 (P): HA 4.452 4.452 4.436 0.016 RESID 321 (P): CA 62.986 62.986 64.528 -1.542 RESID 321 (P): CB 31.076 31.076 31.606 -0.530 RESID 322 (S): N 114.938 114.938 112.512 2.426 RESID 322 (S): HA 4.502 4.502 4.591 -0.089 RESID 322 (S): CA 57.313 57.313 57.882 -0.569 RESID 322 (S): CB 63.691 63.691 63.117 0.574 RESID 322 (S): H 7.952 7.952 7.659 0.293 N HA C CA CB H RESID 300 (R): -2.798 0.294 ----- -1.686 -0.680 -0.352 RESID 301 (R): 2.334 0.386 ----- -0.894 0.234 0.133 RESID 302 (K): 1.186 0.298 ----- ----- 0.451 0.671 RESID 303 (S): 0.764 0.146 ----- ----- ----- 0.602 RESID 304 (G): 1.404 ----- ----- -0.175 ----- 0.324 RESID 305 (K): -1.663 0.050 ----- 0.038 0.296 -0.540 RESID 306 (Y): -0.782 0.842 ----- -0.951 0.119 -0.707 RESID 307 (K): 0.964 0.236 ----- ----- ----- 0.306 RESID 308 (K): 2.069 -0.142 ----- -0.100 -0.556 0.267 RESID 309 (V): -0.525 0.285 ----- ----- -0.448 -0.349 RESID 310 (E): -1.775 -0.180 ----- ----- ----- 0.374 RESID 311 (I): 1.264 0.036 ----- -2.353 -0.674 0.452 RESID 312 (K): 0.114 0.281 ----- ----- -0.404 0.819 RESID 313 (E): ----- -0.037 ----- -1.044 ----- 0.419 RESID 315 (G): 8.241 ----- ----- ----- ----- 0.175 RESID 316 (E): -4.807 0.139 ----- ----- -0.719 -0.811 RESID 317 (L): -1.379 0.111 ----- ----- -0.991 0.242 RESID 318 (R): ----- -0.145 ----- 1.622 -1.042 -0.196 RESID 319 (K): -2.220 0.185 ----- -0.492 0.436 0.396 RESID 320 (E): -6.351 0.108 ----- -0.155 -1.687 -0.404 RESID 321 (P): ----- 0.016 ----- -1.542 -0.530 ----- RESID 322 (S): 2.426 -0.089 ----- -0.569 0.574 0.293 DATA CS_STAT_INFO N RMS: 3.034 ppm Count: 19 Average Difference: 0.081 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 23 Average Difference: -0.148 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 14 Average Difference: 0.578 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 0.772 ppm Count: 17 Average Difference: 0.413 +/- 0.673 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 21 Average Difference: -0.101 +/- 0.464 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.815 0.019 RESID 299 (N): CA 52.995 52.995 52.251 0.744 RESID 299 (N): CB 38.136 38.136 40.711 -2.575 RESID 300 (R): N 122.200 122.200 121.356 0.844 RESID 300 (R): HA 4.272 4.272 4.352 -0.080 RESID 300 (R): CA 56.988 56.988 55.924 1.064 RESID 300 (R): CB 29.939 29.939 30.441 -0.502 RESID 300 (R): H 8.589 8.589 8.748 -0.159 RESID 301 (R): N 120.350 120.350 124.379 -4.029 RESID 301 (R): HA 4.279 4.279 3.246 1.033 RESID 301 (R): CA 56.772 56.772 57.458 -0.686 RESID 301 (R): CB 29.779 29.779 29.763 0.016 RESID 301 (R): H 8.302 8.302 8.545 -0.243 RESID 302 (K): N 120.966 120.966 116.950 4.016 RESID 302 (K): HA 4.318 4.318 4.063 0.255 RESID 302 (K): CB 31.887 31.887 31.002 0.885 RESID 302 (K): H 8.152 8.152 7.936 0.216 RESID 303 (S): N 115.222 115.222 114.776 0.446 RESID 303 (S): HA 4.431 4.431 4.215 0.216 RESID 303 (S): H 8.125 8.125 7.469 0.656 RESID 304 (G): N 110.587 110.587 107.266 3.321 RESID 304 (G): CA 45.526 45.526 45.166 0.360 RESID 304 (G): H 8.420 8.420 7.831 0.589 RESID 305 (K): N 120.698 120.698 123.080 -2.382 RESID 305 (K): HA 4.138 4.138 4.105 0.033 RESID 305 (K): CA 58.159 58.159 58.578 -0.419 RESID 305 (K): CB 31.873 31.873 32.144 -0.271 RESID 305 (K): H 8.002 8.002 8.690 -0.688 RESID 306 (Y): N 118.055 118.055 118.044 0.011 RESID 306 (Y): HA 5.120 5.120 4.255 0.865 RESID 306 (Y): CA 59.562 59.562 60.583 -1.021 RESID 306 (Y): CB 37.419 37.419 37.241 0.178 RESID 306 (Y): H 7.813 7.813 8.642 -0.829 RESID 307 (K): N 119.831 119.831 119.301 0.530 RESID 307 (K): HA 4.202 4.202 4.079 0.123 RESID 307 (K): H 7.862 7.862 7.571 0.291 RESID 308 (K): N 119.822 119.822 117.689 2.133 RESID 308 (K): HA 4.105 4.105 4.248 -0.143 RESID 308 (K): CA 58.325 58.325 58.580 -0.255 RESID 308 (K): CB 32.255 32.255 33.079 -0.824 RESID 308 (K): H 7.873 7.873 7.725 0.148 RESID 309 (V): N 119.326 119.326 119.183 0.143 RESID 309 (V): HA 3.792 3.792 3.603 0.189 RESID 309 (V): CB 31.392 31.392 31.292 0.100 RESID 309 (V): H 7.662 7.662 8.209 -0.547 RESID 310 (E): N 119.064 119.064 120.177 -1.113 RESID 310 (E): HA 4.136 4.136 4.327 -0.192 RESID 310 (E): H 8.045 8.045 7.619 0.426 RESID 311 (I): N 121.066 121.066 119.351 1.715 RESID 311 (I): HA 3.864 3.864 3.833 0.031 RESID 311 (I): CA 61.181 61.181 63.690 -2.509 RESID 311 (I): CB 37.369 37.369 36.695 0.674 RESID 311 (I): H 8.041 8.041 7.705 0.336 RESID 312 (K): N 120.323 120.323 121.181 -0.858 RESID 312 (K): HA 4.174 4.174 3.910 0.264 RESID 312 (K): CB 31.848 31.848 32.184 -0.336 RESID 312 (K): H 8.282 8.282 7.631 0.651 RESID 313 (E): HA 4.130 4.130 4.155 -0.025 RESID 313 (E): CA 58.275 58.275 59.392 -1.117 RESID 313 (E): H 8.404 8.404 7.890 0.514 RESID 315 (G): N 113.742 113.742 105.249 8.493 RESID 315 (G): H 7.986 7.986 8.065 -0.079 RESID 316 (E): N 117.775 117.775 122.322 -4.547 RESID 316 (E): HA 4.263 4.263 4.080 0.183 RESID 316 (E): CB 28.515 28.515 29.333 -0.818 RESID 316 (E): H 7.856 7.856 8.612 -0.756 RESID 317 (L): N 120.638 120.638 120.704 -0.066 RESID 317 (L): HA 4.233 4.233 4.055 0.178 RESID 317 (L): CB 41.352 41.352 42.074 -0.722 RESID 317 (L): H 7.990 7.990 7.665 0.325 RESID 318 (R): HA 4.297 4.297 4.307 -0.010 RESID 318 (R): CA 56.450 56.450 55.659 0.791 RESID 318 (R): CB 29.771 29.771 31.691 -1.920 RESID 318 (R): H 7.193 7.193 7.571 -0.378 RESID 319 (K): N 119.715 119.715 119.694 0.021 RESID 319 (K): HA 4.279 4.279 3.982 0.297 RESID 319 (K): CA 56.498 56.498 57.448 -0.950 RESID 319 (K): CB 32.047 32.047 29.591 2.456 RESID 319 (K): H 7.777 7.777 8.311 -0.534 RESID 320 (E): N 120.805 120.805 119.888 0.917 RESID 320 (E): HA 4.674 4.674 4.425 0.249 RESID 320 (E): CA 53.485 53.485 54.806 -1.321 RESID 320 (E): CB 28.353 28.353 30.390 -2.037 RESID 320 (E): H 8.012 8.012 8.116 -0.104 RESID 321 (P): HA 4.452 4.452 4.459 -0.007 RESID 321 (P): CA 62.986 62.986 63.524 -0.538 RESID 321 (P): CB 31.076 31.076 32.065 -0.989 RESID 322 (S): N 114.938 114.938 116.267 -1.329 RESID 322 (S): HA 4.502 4.502 4.488 0.014 RESID 322 (S): CA 57.313 57.313 58.683 -1.370 RESID 322 (S): CB 63.691 63.691 63.076 0.615 RESID 322 (S): H 7.952 7.952 7.768 0.184 N HA C CA CB H RESID 300 (R): 0.844 -0.080 ----- 1.064 -0.502 -0.159 RESID 301 (R): -4.029 1.033 ----- -0.686 0.016 -0.243 RESID 302 (K): 4.016 0.255 ----- ----- 0.885 0.216 RESID 303 (S): 0.446 0.216 ----- ----- ----- 0.656 RESID 304 (G): 3.321 ----- ----- 0.360 ----- 0.589 RESID 305 (K): -2.382 0.033 ----- -0.419 -0.271 -0.688 RESID 306 (Y): 0.011 0.865 ----- -1.021 0.178 -0.829 RESID 307 (K): 0.530 0.123 ----- ----- ----- 0.291 RESID 308 (K): 2.133 -0.143 ----- -0.255 -0.824 0.148 RESID 309 (V): 0.143 0.189 ----- ----- 0.100 -0.547 RESID 310 (E): -1.113 -0.192 ----- ----- ----- 0.426 RESID 311 (I): 1.715 0.031 ----- -2.509 0.674 0.336 RESID 312 (K): -0.858 0.264 ----- ----- -0.336 0.651 RESID 313 (E): ----- -0.025 ----- -1.117 ----- 0.514 RESID 315 (G): 8.493 ----- ----- ----- ----- -0.079 RESID 316 (E): -4.547 0.183 ----- ----- -0.818 -0.756 RESID 317 (L): -0.066 0.178 ----- ----- -0.722 0.325 RESID 318 (R): ----- -0.010 ----- 0.791 -1.920 -0.378 RESID 319 (K): 0.021 0.297 ----- -0.950 2.456 -0.534 RESID 320 (E): 0.917 0.249 ----- -1.321 -2.037 -0.104 RESID 321 (P): ----- -0.007 ----- -0.538 -0.989 ----- RESID 322 (S): -1.329 0.014 ----- -1.370 0.615 0.184 DATA CS_STAT_INFO N RMS: 2.858 ppm Count: 19 Average Difference: -0.435 +/- 2.902 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 23 Average Difference: -0.172 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 14 Average Difference: 0.516 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 17 Average Difference: 0.357 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 21 Average Difference: -0.001 +/- 0.480 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.877 -0.043 RESID 299 (N): CA 52.995 52.995 53.162 -0.167 RESID 299 (N): CB 38.136 38.136 39.279 -1.143 RESID 300 (R): N 122.200 122.200 126.961 -4.761 RESID 300 (R): HA 4.272 4.272 4.272 -0.000 RESID 300 (R): CA 56.988 56.988 56.106 0.882 RESID 300 (R): CB 29.939 29.939 29.199 0.740 RESID 300 (R): H 8.589 8.589 8.843 -0.254 RESID 301 (R): N 120.350 120.350 120.146 0.204 RESID 301 (R): HA 4.279 4.279 3.158 1.121 RESID 301 (R): CA 56.772 56.772 57.942 -1.170 RESID 301 (R): CB 29.779 29.779 29.752 0.027 RESID 301 (R): H 8.302 8.302 7.799 0.503 RESID 302 (K): N 120.966 120.966 118.029 2.937 RESID 302 (K): HA 4.318 4.318 4.036 0.282 RESID 302 (K): CB 31.887 31.887 31.213 0.674 RESID 302 (K): H 8.152 8.152 7.767 0.385 RESID 303 (S): N 115.222 115.222 114.199 1.023 RESID 303 (S): HA 4.431 4.431 4.195 0.236 RESID 303 (S): H 8.125 8.125 7.624 0.501 RESID 304 (G): N 110.587 110.587 106.990 3.597 RESID 304 (G): CA 45.526 45.526 45.119 0.407 RESID 304 (G): H 8.420 8.420 7.816 0.604 RESID 305 (K): N 120.698 120.698 122.975 -2.277 RESID 305 (K): HA 4.138 4.138 4.081 0.057 RESID 305 (K): CA 58.159 58.159 58.708 -0.549 RESID 305 (K): CB 31.873 31.873 32.204 -0.331 RESID 305 (K): H 8.002 8.002 8.493 -0.491 RESID 306 (Y): N 118.055 118.055 117.757 0.298 RESID 306 (Y): HA 5.120 5.120 4.223 0.897 RESID 306 (Y): CA 59.562 59.562 60.440 -0.878 RESID 306 (Y): CB 37.419 37.419 37.152 0.267 RESID 306 (Y): H 7.813 7.813 8.565 -0.752 RESID 307 (K): N 119.831 119.831 119.449 0.382 RESID 307 (K): HA 4.202 4.202 4.032 0.170 RESID 307 (K): H 7.862 7.862 7.602 0.260 RESID 308 (K): N 119.822 119.822 116.434 3.388 RESID 308 (K): HA 4.105 4.105 4.268 -0.163 RESID 308 (K): CA 58.325 58.325 58.323 0.002 RESID 308 (K): CB 32.255 32.255 32.966 -0.711 RESID 308 (K): H 7.873 7.873 7.695 0.178 RESID 309 (V): N 119.326 119.326 118.073 1.253 RESID 309 (V): HA 3.792 3.792 3.787 0.005 RESID 309 (V): CB 31.392 31.392 32.503 -1.111 RESID 309 (V): H 7.662 7.662 7.764 -0.102 RESID 310 (E): N 119.064 119.064 119.474 -0.410 RESID 310 (E): HA 4.136 4.136 4.172 -0.036 RESID 310 (E): H 8.045 8.045 7.756 0.289 RESID 311 (I): N 121.066 121.066 117.865 3.201 RESID 311 (I): HA 3.864 3.864 3.929 -0.065 RESID 311 (I): CA 61.181 61.181 62.670 -1.489 RESID 311 (I): CB 37.369 37.369 37.006 0.363 RESID 311 (I): H 8.041 8.041 7.650 0.391 RESID 312 (K): N 120.323 120.323 119.198 1.125 RESID 312 (K): HA 4.174 4.174 4.318 -0.144 RESID 312 (K): CB 31.848 31.848 33.583 -1.735 RESID 312 (K): H 8.282 8.282 7.229 1.053 RESID 313 (E): HA 4.130 4.130 4.230 -0.100 RESID 313 (E): CA 58.275 58.275 58.386 -0.111 RESID 313 (E): H 8.404 8.404 8.234 0.170 RESID 315 (G): N 113.742 113.742 111.443 2.299 RESID 315 (G): H 7.986 7.986 8.132 -0.146 RESID 316 (E): N 117.775 117.775 123.249 -5.474 RESID 316 (E): HA 4.263 4.263 4.098 0.165 RESID 316 (E): CB 28.515 28.515 29.482 -0.967 RESID 316 (E): H 7.856 7.856 8.532 -0.676 RESID 317 (L): N 120.638 120.638 120.465 0.173 RESID 317 (L): HA 4.233 4.233 4.104 0.129 RESID 317 (L): CB 41.352 41.352 42.258 -0.906 RESID 317 (L): H 7.990 7.990 7.809 0.181 RESID 318 (R): HA 4.297 4.297 4.337 -0.040 RESID 318 (R): CA 56.450 56.450 55.672 0.778 RESID 318 (R): CB 29.771 29.771 31.737 -1.966 RESID 318 (R): H 7.193 7.193 7.799 -0.606 RESID 319 (K): N 119.715 119.715 122.409 -2.694 RESID 319 (K): HA 4.279 4.279 4.095 0.184 RESID 319 (K): CA 56.498 56.498 57.022 -0.524 RESID 319 (K): CB 32.047 32.047 32.518 -0.471 RESID 319 (K): H 7.777 7.777 7.657 0.120 RESID 320 (E): N 120.805 120.805 127.835 -7.030 RESID 320 (E): HA 4.674 4.674 4.389 0.285 RESID 320 (E): CA 53.485 53.485 54.860 -1.375 RESID 320 (E): CB 28.353 28.353 29.867 -1.514 RESID 320 (E): H 8.012 8.012 8.644 -0.632 RESID 321 (P): HA 4.452 4.452 4.450 0.002 RESID 321 (P): CA 62.986 62.986 64.174 -1.188 RESID 321 (P): CB 31.076 31.076 32.193 -1.117 RESID 322 (S): N 114.938 114.938 113.632 1.306 RESID 322 (S): HA 4.502 4.502 4.536 -0.034 RESID 322 (S): CA 57.313 57.313 58.399 -1.086 RESID 322 (S): CB 63.691 63.691 63.861 -0.170 RESID 322 (S): H 7.952 7.952 8.175 -0.223 N HA C CA CB H RESID 300 (R): -4.761 -0.000 ----- 0.882 0.740 -0.254 RESID 301 (R): 0.204 1.121 ----- -1.170 0.027 0.503 RESID 302 (K): 2.937 0.282 ----- ----- 0.674 0.385 RESID 303 (S): 1.023 0.236 ----- ----- ----- 0.501 RESID 304 (G): 3.597 ----- ----- 0.407 ----- 0.604 RESID 305 (K): -2.277 0.057 ----- -0.549 -0.331 -0.491 RESID 306 (Y): 0.298 0.897 ----- -0.878 0.267 -0.752 RESID 307 (K): 0.382 0.170 ----- ----- ----- 0.260 RESID 308 (K): 3.388 -0.163 ----- 0.002 -0.711 0.178 RESID 309 (V): 1.253 0.005 ----- ----- -1.111 -0.102 RESID 310 (E): -0.410 -0.036 ----- ----- ----- 0.289 RESID 311 (I): 3.201 -0.065 ----- -1.489 0.363 0.391 RESID 312 (K): 1.125 -0.144 ----- ----- -1.735 1.053 RESID 313 (E): ----- -0.100 ----- -0.111 ----- 0.170 RESID 315 (G): 2.299 ----- ----- ----- ----- -0.146 RESID 316 (E): -5.474 0.165 ----- ----- -0.967 -0.676 RESID 317 (L): 0.173 0.129 ----- ----- -0.906 0.181 RESID 318 (R): ----- -0.040 ----- 0.778 -1.966 -0.606 RESID 319 (K): -2.694 0.184 ----- -0.524 -0.471 0.120 RESID 320 (E): -7.030 0.285 ----- -1.375 -1.514 -0.632 RESID 321 (P): ----- 0.002 ----- -1.188 -1.117 ----- RESID 322 (S): 1.306 -0.034 ----- -1.086 -0.170 -0.223 DATA CS_STAT_INFO N RMS: 2.984 ppm Count: 19 Average Difference: 0.077 +/- 3.064 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 23 Average Difference: -0.149 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 14 Average Difference: 0.462 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 17 Average Difference: 0.592 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 21 Average Difference: -0.036 +/- 0.484 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.705 0.129 RESID 299 (N): CA 52.995 52.995 53.233 -0.238 RESID 299 (N): CB 38.136 38.136 38.253 -0.117 RESID 300 (R): N 122.200 122.200 122.320 -0.120 RESID 300 (R): HA 4.272 4.272 4.184 0.088 RESID 300 (R): CA 56.988 56.988 56.762 0.226 RESID 300 (R): CB 29.939 29.939 30.553 -0.614 RESID 300 (R): H 8.589 8.589 8.498 0.091 RESID 301 (R): N 120.350 120.350 119.289 1.061 RESID 301 (R): HA 4.279 4.279 4.124 0.155 RESID 301 (R): CA 56.772 56.772 56.042 0.730 RESID 301 (R): CB 29.779 29.779 27.981 1.798 RESID 301 (R): H 8.302 8.302 8.321 -0.019 RESID 302 (K): N 120.966 120.966 120.400 0.566 RESID 302 (K): HA 4.318 4.318 4.193 0.125 RESID 302 (K): CB 31.887 31.887 31.920 -0.033 RESID 302 (K): H 8.152 8.152 8.013 0.139 RESID 303 (S): N 115.222 115.222 113.982 1.240 RESID 303 (S): HA 4.431 4.431 4.305 0.126 RESID 303 (S): H 8.125 8.125 8.102 0.023 RESID 304 (G): N 110.587 110.587 109.050 1.537 RESID 304 (G): CA 45.526 45.526 47.037 -1.511 RESID 304 (G): H 8.420 8.420 8.424 -0.004 RESID 305 (K): N 120.698 120.698 121.087 -0.389 RESID 305 (K): HA 4.138 4.138 4.108 0.030 RESID 305 (K): CA 58.159 58.159 58.244 -0.085 RESID 305 (K): CB 31.873 31.873 31.400 0.473 RESID 305 (K): H 8.002 8.002 7.892 0.110 RESID 306 (Y): N 118.055 118.055 117.632 0.423 RESID 306 (Y): HA 5.120 5.120 4.111 1.009 RESID 306 (Y): CA 59.562 59.562 60.269 -0.707 RESID 306 (Y): CB 37.419 37.419 36.839 0.580 RESID 306 (Y): H 7.813 7.813 8.169 -0.356 RESID 307 (K): N 119.831 119.831 119.249 0.582 RESID 307 (K): HA 4.202 4.202 3.818 0.384 RESID 307 (K): H 7.862 7.862 6.267 1.595 RESID 308 (K): N 119.822 119.822 117.856 1.966 RESID 308 (K): HA 4.105 4.105 4.115 -0.010 RESID 308 (K): CA 58.325 58.325 58.707 -0.382 RESID 308 (K): CB 32.255 32.255 32.520 -0.265 RESID 308 (K): H 7.873 7.873 7.590 0.283 RESID 309 (V): N 119.326 119.326 120.581 -1.255 RESID 309 (V): HA 3.792 3.792 3.639 0.153 RESID 309 (V): CB 31.392 31.392 31.046 0.346 RESID 309 (V): H 7.662 7.662 7.811 -0.149 RESID 310 (E): N 119.064 119.064 119.819 -0.755 RESID 310 (E): HA 4.136 4.136 3.986 0.150 RESID 310 (E): H 8.045 8.045 8.318 -0.273 RESID 311 (I): N 121.066 121.066 119.016 2.050 RESID 311 (I): HA 3.864 3.864 3.861 0.003 RESID 311 (I): CA 61.181 61.181 63.132 -1.951 RESID 311 (I): CB 37.369 37.369 37.021 0.348 RESID 311 (I): H 8.041 8.041 7.543 0.498 RESID 312 (K): N 120.323 120.323 120.076 0.247 RESID 312 (K): HA 4.174 4.174 4.297 -0.123 RESID 312 (K): CB 31.848 31.848 32.444 -0.596 RESID 312 (K): H 8.282 8.282 7.481 0.801 RESID 313 (E): HA 4.130 4.130 4.300 -0.170 RESID 313 (E): CA 58.275 58.275 57.069 1.206 RESID 313 (E): H 8.404 8.404 7.785 0.619 RESID 315 (G): N 113.742 113.742 104.799 8.943 RESID 315 (G): H 7.986 7.986 7.551 0.435 RESID 316 (E): N 117.775 117.775 122.430 -4.655 RESID 316 (E): HA 4.263 4.263 4.220 0.043 RESID 316 (E): CB 28.515 28.515 29.610 -1.095 RESID 316 (E): H 7.856 7.856 8.012 -0.156 RESID 317 (L): N 120.638 120.638 119.481 1.157 RESID 317 (L): HA 4.233 4.233 4.032 0.201 RESID 317 (L): CB 41.352 41.352 41.885 -0.533 RESID 317 (L): H 7.990 7.990 8.177 -0.187 RESID 318 (R): HA 4.297 4.297 4.227 0.070 RESID 318 (R): CA 56.450 56.450 55.751 0.699 RESID 318 (R): CB 29.771 29.771 30.539 -0.768 RESID 318 (R): H 7.193 7.193 7.857 -0.664 RESID 319 (K): N 119.715 119.715 121.187 -1.472 RESID 319 (K): HA 4.279 4.279 4.265 0.014 RESID 319 (K): CA 56.498 56.498 56.201 0.297 RESID 319 (K): CB 32.047 32.047 30.932 1.115 RESID 319 (K): H 7.777 7.777 7.681 0.096 RESID 320 (E): N 120.805 120.805 124.038 -3.233 RESID 320 (E): HA 4.674 4.674 4.338 0.336 RESID 320 (E): CA 53.485 53.485 55.648 -2.163 RESID 320 (E): CB 28.353 28.353 29.648 -1.295 RESID 320 (E): H 8.012 8.012 7.878 0.134 RESID 321 (P): HA 4.452 4.452 4.479 -0.027 RESID 321 (P): CA 62.986 62.986 63.513 -0.527 RESID 321 (P): CB 31.076 31.076 31.990 -0.914 RESID 322 (S): N 114.938 114.938 116.072 -1.134 RESID 322 (S): HA 4.502 4.502 4.423 0.079 RESID 322 (S): CA 57.313 57.313 59.115 -1.802 RESID 322 (S): CB 63.691 63.691 62.700 0.991 RESID 322 (S): H 7.952 7.952 7.865 0.087 N HA C CA CB H RESID 300 (R): -0.120 0.088 ----- 0.226 -0.614 0.091 RESID 301 (R): 1.061 0.155 ----- 0.730 1.798 -0.019 RESID 302 (K): 0.566 0.125 ----- ----- -0.033 0.139 RESID 303 (S): 1.240 0.126 ----- ----- ----- 0.023 RESID 304 (G): 1.537 ----- ----- -1.511 ----- -0.004 RESID 305 (K): -0.389 0.030 ----- -0.085 0.473 0.110 RESID 306 (Y): 0.423 1.009 ----- -0.707 0.580 -0.356 RESID 307 (K): 0.582 0.384 ----- ----- ----- 1.595 RESID 308 (K): 1.966 -0.010 ----- -0.382 -0.265 0.283 RESID 309 (V): -1.255 0.153 ----- ----- 0.346 -0.149 RESID 310 (E): -0.755 0.150 ----- ----- ----- -0.273 RESID 311 (I): 2.050 0.003 ----- -1.951 0.348 0.498 RESID 312 (K): 0.247 -0.123 ----- ----- -0.596 0.801 RESID 313 (E): ----- -0.170 ----- 1.206 ----- 0.619 RESID 315 (G): 8.943 ----- ----- ----- ----- 0.435 RESID 316 (E): -4.655 0.043 ----- ----- -1.095 -0.156 RESID 317 (L): 1.157 0.201 ----- ----- -0.533 -0.187 RESID 318 (R): ----- 0.070 ----- 0.699 -0.768 -0.664 RESID 319 (K): -1.472 0.014 ----- 0.297 1.115 0.096 RESID 320 (E): -3.233 0.336 ----- -2.163 -1.295 0.134 RESID 321 (P): ----- -0.027 ----- -0.527 -0.914 ----- RESID 322 (S): -1.134 0.079 ----- -1.802 0.991 0.087 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 19 Average Difference: -0.356 +/- 2.696 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 23 Average Difference: -0.155 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 14 Average Difference: 0.443 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 17 Average Difference: 0.034 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 21 Average Difference: -0.148 +/- 0.471 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.691 0.143 RESID 299 (N): CA 52.995 52.995 53.075 -0.080 RESID 299 (N): CB 38.136 38.136 38.987 -0.851 RESID 300 (R): N 122.200 122.200 121.610 0.590 RESID 300 (R): HA 4.272 4.272 3.960 0.312 RESID 300 (R): CA 56.988 56.988 58.065 -1.077 RESID 300 (R): CB 29.939 29.939 30.203 -0.264 RESID 300 (R): H 8.589 8.589 8.708 -0.119 RESID 301 (R): N 120.350 120.350 118.907 1.443 RESID 301 (R): HA 4.279 4.279 3.228 1.051 RESID 301 (R): CA 56.772 56.772 57.328 -0.556 RESID 301 (R): CB 29.779 29.779 28.590 1.189 RESID 301 (R): H 8.302 8.302 8.212 0.090 RESID 302 (K): N 120.966 120.966 117.964 3.002 RESID 302 (K): HA 4.318 4.318 3.982 0.336 RESID 302 (K): CB 31.887 31.887 31.437 0.450 RESID 302 (K): H 8.152 8.152 7.392 0.760 RESID 303 (S): N 115.222 115.222 114.771 0.451 RESID 303 (S): HA 4.431 4.431 4.198 0.233 RESID 303 (S): H 8.125 8.125 7.694 0.431 RESID 304 (G): N 110.587 110.587 108.021 2.566 RESID 304 (G): CA 45.526 45.526 45.379 0.147 RESID 304 (G): H 8.420 8.420 7.854 0.566 RESID 305 (K): N 120.698 120.698 122.853 -2.155 RESID 305 (K): HA 4.138 4.138 4.049 0.089 RESID 305 (K): CA 58.159 58.159 58.655 -0.496 RESID 305 (K): CB 31.873 31.873 31.829 0.044 RESID 305 (K): H 8.002 8.002 8.011 -0.009 RESID 306 (Y): N 118.055 118.055 119.513 -1.458 RESID 306 (Y): HA 5.120 5.120 4.271 0.849 RESID 306 (Y): CA 59.562 59.562 60.390 -0.828 RESID 306 (Y): CB 37.419 37.419 37.209 0.210 RESID 306 (Y): H 7.813 7.813 8.335 -0.522 RESID 307 (K): N 119.831 119.831 119.790 0.041 RESID 307 (K): HA 4.202 4.202 4.071 0.131 RESID 307 (K): H 7.862 7.862 7.779 0.083 RESID 308 (K): N 119.822 119.822 116.993 2.829 RESID 308 (K): HA 4.105 4.105 4.243 -0.138 RESID 308 (K): CA 58.325 58.325 57.948 0.377 RESID 308 (K): CB 32.255 32.255 33.030 -0.775 RESID 308 (K): H 7.873 7.873 7.731 0.142 RESID 309 (V): N 119.326 119.326 119.548 -0.222 RESID 309 (V): HA 3.792 3.792 3.781 0.011 RESID 309 (V): CB 31.392 31.392 31.501 -0.109 RESID 309 (V): H 7.662 7.662 8.002 -0.340 RESID 310 (E): N 119.064 119.064 120.358 -1.294 RESID 310 (E): HA 4.136 4.136 4.100 0.036 RESID 310 (E): H 8.045 8.045 7.620 0.425 RESID 311 (I): N 121.066 121.066 119.370 1.696 RESID 311 (I): HA 3.864 3.864 3.811 0.053 RESID 311 (I): CA 61.181 61.181 64.339 -3.158 RESID 311 (I): CB 37.369 37.369 36.819 0.550 RESID 311 (I): H 8.041 8.041 7.658 0.383 RESID 312 (K): N 120.323 120.323 120.767 -0.444 RESID 312 (K): HA 4.174 4.174 3.916 0.258 RESID 312 (K): CB 31.848 31.848 32.348 -0.500 RESID 312 (K): H 8.282 8.282 7.418 0.864 RESID 313 (E): HA 4.130 4.130 4.064 0.066 RESID 313 (E): CA 58.275 58.275 58.508 -0.233 RESID 313 (E): H 8.404 8.404 7.776 0.628 RESID 315 (G): N 113.742 113.742 105.532 8.210 RESID 315 (G): H 7.986 7.986 7.798 0.188 RESID 316 (E): N 117.775 117.775 121.310 -3.535 RESID 316 (E): HA 4.263 4.263 4.154 0.109 RESID 316 (E): CB 28.515 28.515 29.616 -1.101 RESID 316 (E): H 7.856 7.856 7.666 0.190 RESID 317 (L): N 120.638 120.638 118.535 2.103 RESID 317 (L): HA 4.233 4.233 4.191 0.042 RESID 317 (L): CB 41.352 41.352 41.695 -0.343 RESID 317 (L): H 7.990 7.990 7.677 0.313 RESID 318 (R): HA 4.297 4.297 4.063 0.234 RESID 318 (R): CA 56.450 56.450 58.032 -1.582 RESID 318 (R): CB 29.771 29.771 30.475 -0.704 RESID 318 (R): H 7.193 7.193 7.953 -0.760 RESID 319 (K): N 119.715 119.715 116.853 2.862 RESID 319 (K): HA 4.279 4.279 4.551 -0.272 RESID 319 (K): CA 56.498 56.498 55.079 1.419 RESID 319 (K): CB 32.047 32.047 34.094 -2.047 RESID 319 (K): H 7.777 7.777 7.750 0.027 RESID 320 (E): N 120.805 120.805 120.873 -0.068 RESID 320 (E): HA 4.674 4.674 4.359 0.315 RESID 320 (E): CA 53.485 53.485 55.081 -1.596 RESID 320 (E): CB 28.353 28.353 29.723 -1.369 RESID 320 (E): H 8.012 8.012 8.663 -0.651 RESID 321 (P): HA 4.452 4.452 4.459 -0.007 RESID 321 (P): CA 62.986 62.986 63.818 -0.832 RESID 321 (P): CB 31.076 31.076 32.052 -0.976 RESID 322 (S): N 114.938 114.938 114.794 0.144 RESID 322 (S): HA 4.502 4.502 4.341 0.161 RESID 322 (S): CA 57.313 57.313 59.240 -1.927 RESID 322 (S): CB 63.691 63.691 63.371 0.320 RESID 322 (S): H 7.952 7.952 8.180 -0.228 N HA C CA CB H RESID 300 (R): 0.590 0.312 ----- -1.077 -0.264 -0.119 RESID 301 (R): 1.443 1.051 ----- -0.556 1.189 0.090 RESID 302 (K): 3.002 0.336 ----- ----- 0.450 0.760 RESID 303 (S): 0.451 0.233 ----- ----- ----- 0.431 RESID 304 (G): 2.566 ----- ----- 0.147 ----- 0.566 RESID 305 (K): -2.155 0.089 ----- -0.496 0.044 -0.009 RESID 306 (Y): -1.458 0.849 ----- -0.828 0.210 -0.522 RESID 307 (K): 0.041 0.131 ----- ----- ----- 0.083 RESID 308 (K): 2.829 -0.138 ----- 0.377 -0.775 0.142 RESID 309 (V): -0.222 0.011 ----- ----- -0.109 -0.340 RESID 310 (E): -1.294 0.036 ----- ----- ----- 0.425 RESID 311 (I): 1.696 0.053 ----- -3.158 0.550 0.383 RESID 312 (K): -0.444 0.258 ----- ----- -0.500 0.864 RESID 313 (E): ----- 0.066 ----- -0.233 ----- 0.628 RESID 315 (G): 8.210 ----- ----- ----- ----- 0.188 RESID 316 (E): -3.535 0.109 ----- ----- -1.101 0.190 RESID 317 (L): 2.103 0.042 ----- ----- -0.343 0.313 RESID 318 (R): ----- 0.234 ----- -1.582 -0.704 -0.760 RESID 319 (K): 2.862 -0.272 ----- 1.419 -2.047 0.027 RESID 320 (E): -0.068 0.315 ----- -1.596 -1.369 -0.651 RESID 321 (P): ----- -0.007 ----- -0.832 -0.976 ----- RESID 322 (S): 0.144 0.161 ----- -1.927 0.320 -0.228 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 19 Average Difference: -0.882 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 23 Average Difference: -0.204 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 14 Average Difference: 0.744 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 17 Average Difference: 0.369 +/- 0.800 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 21 Average Difference: -0.117 +/- 0.443 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.405 0.429 RESID 299 (N): CA 52.995 52.995 53.296 -0.301 RESID 299 (N): CB 38.136 38.136 37.788 0.348 RESID 300 (R): N 122.200 122.200 119.427 2.773 RESID 300 (R): HA 4.272 4.272 3.839 0.433 RESID 300 (R): CA 56.988 56.988 58.242 -1.254 RESID 300 (R): CB 29.939 29.939 30.022 -0.083 RESID 300 (R): H 8.589 8.589 8.750 -0.161 RESID 301 (R): N 120.350 120.350 120.307 0.043 RESID 301 (R): HA 4.279 4.279 3.480 0.799 RESID 301 (R): CA 56.772 56.772 57.788 -1.016 RESID 301 (R): CB 29.779 29.779 29.190 0.589 RESID 301 (R): H 8.302 8.302 8.379 -0.077 RESID 302 (K): N 120.966 120.966 118.320 2.646 RESID 302 (K): HA 4.318 4.318 3.998 0.320 RESID 302 (K): CB 31.887 31.887 31.384 0.503 RESID 302 (K): H 8.152 8.152 7.866 0.286 RESID 303 (S): N 115.222 115.222 114.718 0.504 RESID 303 (S): HA 4.431 4.431 4.190 0.241 RESID 303 (S): H 8.125 8.125 7.519 0.606 RESID 304 (G): N 110.587 110.587 107.118 3.469 RESID 304 (G): CA 45.526 45.526 45.142 0.384 RESID 304 (G): H 8.420 8.420 7.810 0.610 RESID 305 (K): N 120.698 120.698 122.813 -2.115 RESID 305 (K): HA 4.138 4.138 4.116 0.022 RESID 305 (K): CA 58.159 58.159 58.465 -0.305 RESID 305 (K): CB 31.873 31.873 32.203 -0.330 RESID 305 (K): H 8.002 8.002 8.375 -0.373 RESID 306 (Y): N 118.055 118.055 118.321 -0.266 RESID 306 (Y): HA 5.120 5.120 4.262 0.858 RESID 306 (Y): CA 59.562 59.562 60.614 -1.052 RESID 306 (Y): CB 37.419 37.419 37.160 0.259 RESID 306 (Y): H 7.813 7.813 8.563 -0.750 RESID 307 (K): N 119.831 119.831 117.577 2.254 RESID 307 (K): HA 4.202 4.202 4.033 0.169 RESID 307 (K): H 7.862 7.862 7.598 0.264 RESID 308 (K): N 119.822 119.822 115.684 4.138 RESID 308 (K): HA 4.105 4.105 4.222 -0.117 RESID 308 (K): CA 58.325 58.325 56.831 1.494 RESID 308 (K): CB 32.255 32.255 32.765 -0.510 RESID 308 (K): H 7.873 7.873 7.728 0.145 RESID 309 (V): N 119.326 119.326 117.901 1.425 RESID 309 (V): HA 3.792 3.792 4.095 -0.303 RESID 309 (V): CB 31.392 31.392 32.635 -1.243 RESID 309 (V): H 7.662 7.662 7.986 -0.324 RESID 310 (E): N 119.064 119.064 120.400 -1.336 RESID 310 (E): HA 4.136 4.136 4.170 -0.034 RESID 310 (E): H 8.045 8.045 7.573 0.472 RESID 311 (I): N 121.066 121.066 118.171 2.895 RESID 311 (I): HA 3.864 3.864 3.877 -0.013 RESID 311 (I): CA 61.181 61.181 62.541 -1.360 RESID 311 (I): CB 37.369 37.369 36.923 0.446 RESID 311 (I): H 8.041 8.041 8.487 -0.446 RESID 312 (K): N 120.323 120.323 119.049 1.274 RESID 312 (K): HA 4.174 4.174 4.380 -0.206 RESID 312 (K): CB 31.848 31.848 33.878 -2.030 RESID 312 (K): H 8.282 8.282 7.902 0.380 RESID 313 (E): HA 4.130 4.130 4.114 0.016 RESID 313 (E): CA 58.275 58.275 57.969 0.306 RESID 313 (E): H 8.404 8.404 8.345 0.059 RESID 315 (G): N 113.742 113.742 103.852 9.890 RESID 315 (G): H 7.986 7.986 7.910 0.076 RESID 316 (E): N 117.775 117.775 122.199 -4.424 RESID 316 (E): HA 4.263 4.263 4.407 -0.144 RESID 316 (E): CB 28.515 28.515 29.488 -0.973 RESID 316 (E): H 7.856 7.856 8.555 -0.699 RESID 317 (L): N 120.638 120.638 121.352 -0.714 RESID 317 (L): HA 4.233 4.233 3.906 0.327 RESID 317 (L): CB 41.352 41.352 41.786 -0.434 RESID 317 (L): H 7.990 7.990 7.768 0.222 RESID 318 (R): HA 4.297 4.297 4.262 0.035 RESID 318 (R): CA 56.450 56.450 57.040 -0.590 RESID 318 (R): CB 29.771 29.771 30.190 -0.419 RESID 318 (R): H 7.193 7.193 8.513 -1.320 RESID 319 (K): N 119.715 119.715 120.483 -0.768 RESID 319 (K): HA 4.279 4.279 4.531 -0.252 RESID 319 (K): CA 56.498 56.498 54.871 1.627 RESID 319 (K): CB 32.047 32.047 35.008 -2.961 RESID 319 (K): H 7.777 7.777 8.193 -0.416 RESID 320 (E): N 120.805 120.805 119.833 0.972 RESID 320 (E): HA 4.674 4.674 4.680 -0.006 RESID 320 (E): CA 53.485 53.485 53.681 -0.196 RESID 320 (E): CB 28.353 28.353 31.101 -2.748 RESID 320 (E): H 8.012 8.012 8.732 -0.720 RESID 321 (P): HA 4.452 4.452 4.456 -0.004 RESID 321 (P): CA 62.986 62.986 63.809 -0.823 RESID 321 (P): CB 31.076 31.076 32.022 -0.946 RESID 322 (S): N 114.938 114.938 115.041 -0.103 RESID 322 (S): HA 4.502 4.502 4.648 -0.146 RESID 322 (S): CA 57.313 57.313 57.441 -0.128 RESID 322 (S): CB 63.691 63.691 63.593 0.098 RESID 322 (S): H 7.952 7.952 7.868 0.084 N HA C CA CB H RESID 300 (R): 2.773 0.433 ----- -1.254 -0.083 -0.161 RESID 301 (R): 0.043 0.799 ----- -1.016 0.589 -0.077 RESID 302 (K): 2.646 0.320 ----- ----- 0.503 0.286 RESID 303 (S): 0.504 0.241 ----- ----- ----- 0.606 RESID 304 (G): 3.469 ----- ----- 0.384 ----- 0.610 RESID 305 (K): -2.115 0.022 ----- -0.305 -0.330 -0.373 RESID 306 (Y): -0.266 0.858 ----- -1.052 0.259 -0.750 RESID 307 (K): 2.254 0.169 ----- ----- ----- 0.264 RESID 308 (K): 4.138 -0.117 ----- 1.494 -0.510 0.145 RESID 309 (V): 1.425 -0.303 ----- ----- -1.243 -0.324 RESID 310 (E): -1.336 -0.034 ----- ----- ----- 0.472 RESID 311 (I): 2.895 -0.013 ----- -1.360 0.446 -0.446 RESID 312 (K): 1.274 -0.206 ----- ----- -2.030 0.380 RESID 313 (E): ----- 0.016 ----- 0.306 ----- 0.059 RESID 315 (G): 9.890 ----- ----- ----- ----- 0.076 RESID 316 (E): -4.424 -0.144 ----- ----- -0.973 -0.699 RESID 317 (L): -0.714 0.327 ----- ----- -0.434 0.222 RESID 318 (R): ----- 0.035 ----- -0.590 -0.419 -1.320 RESID 319 (K): -0.768 -0.252 ----- 1.627 -2.961 -0.416 RESID 320 (E): 0.972 -0.006 ----- -0.196 -2.748 -0.720 RESID 321 (P): ----- -0.004 ----- -0.823 -0.946 ----- RESID 322 (S): -0.103 -0.146 ----- -0.128 0.098 0.084 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 19 Average Difference: -1.187 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 23 Average Difference: -0.130 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 14 Average Difference: 0.230 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 17 Average Difference: 0.614 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 21 Average Difference: 0.099 +/- 0.505 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.842 -0.008 RESID 299 (N): CA 52.995 52.995 52.956 0.039 RESID 299 (N): CB 38.136 38.136 38.526 -0.390 RESID 300 (R): N 122.200 122.200 123.942 -1.742 RESID 300 (R): HA 4.272 4.272 4.015 0.257 RESID 300 (R): CA 56.988 56.988 58.288 -1.300 RESID 300 (R): CB 29.939 29.939 30.317 -0.378 RESID 300 (R): H 8.589 8.589 8.677 -0.088 RESID 301 (R): N 120.350 120.350 119.373 0.977 RESID 301 (R): HA 4.279 4.279 3.807 0.472 RESID 301 (R): CA 56.772 56.772 57.617 -0.845 RESID 301 (R): CB 29.779 29.779 29.424 0.355 RESID 301 (R): H 8.302 8.302 7.977 0.325 RESID 302 (K): N 120.966 120.966 118.692 2.274 RESID 302 (K): HA 4.318 4.318 3.991 0.327 RESID 302 (K): CB 31.887 31.887 31.386 0.501 RESID 302 (K): H 8.152 8.152 7.696 0.456 RESID 303 (S): N 115.222 115.222 114.866 0.356 RESID 303 (S): HA 4.431 4.431 4.218 0.213 RESID 303 (S): H 8.125 8.125 7.677 0.448 RESID 304 (G): N 110.587 110.587 107.260 3.327 RESID 304 (G): CA 45.526 45.526 45.260 0.266 RESID 304 (G): H 8.420 8.420 7.871 0.549 RESID 305 (K): N 120.698 120.698 122.561 -1.863 RESID 305 (K): HA 4.138 4.138 4.026 0.112 RESID 305 (K): CA 58.159 58.159 58.733 -0.574 RESID 305 (K): CB 31.873 31.873 32.142 -0.269 RESID 305 (K): H 8.002 8.002 8.036 -0.034 RESID 306 (Y): N 118.055 118.055 117.989 0.066 RESID 306 (Y): HA 5.120 5.120 4.194 0.926 RESID 306 (Y): CA 59.562 59.562 60.489 -0.927 RESID 306 (Y): CB 37.419 37.419 37.346 0.073 RESID 306 (Y): H 7.813 7.813 8.431 -0.618 RESID 307 (K): N 119.831 119.831 119.775 0.056 RESID 307 (K): HA 4.202 4.202 4.136 0.066 RESID 307 (K): H 7.862 7.862 7.791 0.071 RESID 308 (K): N 119.822 119.822 117.130 2.692 RESID 308 (K): HA 4.105 4.105 4.195 -0.090 RESID 308 (K): CA 58.325 58.325 58.412 -0.087 RESID 308 (K): CB 32.255 32.255 33.062 -0.807 RESID 308 (K): H 7.873 7.873 7.682 0.191 RESID 309 (V): N 119.326 119.326 118.516 0.810 RESID 309 (V): HA 3.792 3.792 3.763 0.029 RESID 309 (V): CB 31.392 31.392 32.438 -1.046 RESID 309 (V): H 7.662 7.662 7.733 -0.071 RESID 310 (E): N 119.064 119.064 119.544 -0.480 RESID 310 (E): HA 4.136 4.136 4.278 -0.142 RESID 310 (E): H 8.045 8.045 7.982 0.063 RESID 311 (I): N 121.066 121.066 119.472 1.594 RESID 311 (I): HA 3.864 3.864 3.891 -0.027 RESID 311 (I): CA 61.181 61.181 63.260 -2.079 RESID 311 (I): CB 37.369 37.369 36.831 0.538 RESID 311 (I): H 8.041 8.041 7.723 0.318 RESID 312 (K): N 120.323 120.323 118.050 2.273 RESID 312 (K): HA 4.174 4.174 4.248 -0.074 RESID 312 (K): CB 31.848 31.848 33.552 -1.704 RESID 312 (K): H 8.282 8.282 7.608 0.674 RESID 313 (E): HA 4.130 4.130 4.310 -0.180 RESID 313 (E): CA 58.275 58.275 57.729 0.546 RESID 313 (E): H 8.404 8.404 7.692 0.712 RESID 315 (G): N 113.742 113.742 104.208 9.534 RESID 315 (G): H 7.986 7.986 8.205 -0.219 RESID 316 (E): N 117.775 117.775 121.857 -4.082 RESID 316 (E): HA 4.263 4.263 4.220 0.043 RESID 316 (E): CB 28.515 28.515 28.852 -0.337 RESID 316 (E): H 7.856 7.856 7.893 -0.037 RESID 317 (L): N 120.638 120.638 119.911 0.727 RESID 317 (L): HA 4.233 4.233 4.121 0.112 RESID 317 (L): CB 41.352 41.352 40.977 0.375 RESID 317 (L): H 7.990 7.990 7.695 0.295 RESID 318 (R): HA 4.297 4.297 3.991 0.306 RESID 318 (R): CA 56.450 56.450 57.009 -0.559 RESID 318 (R): CB 29.771 29.771 29.253 0.518 RESID 318 (R): H 7.193 7.193 7.736 -0.543 RESID 319 (K): N 119.715 119.715 120.698 -0.983 RESID 319 (K): HA 4.279 4.279 4.139 0.140 RESID 319 (K): CA 56.498 56.498 56.456 0.042 RESID 319 (K): CB 32.047 32.047 31.962 0.085 RESID 319 (K): H 7.777 7.777 7.814 -0.037 RESID 320 (E): N 120.805 120.805 126.562 -5.757 RESID 320 (E): HA 4.674 4.674 4.333 0.341 RESID 320 (E): CA 53.485 53.485 54.514 -1.028 RESID 320 (E): CB 28.353 28.353 29.363 -1.010 RESID 320 (E): H 8.012 8.012 8.482 -0.470 RESID 321 (P): HA 4.452 4.452 4.448 0.004 RESID 321 (P): CA 62.986 62.986 63.429 -0.443 RESID 321 (P): CB 31.076 31.076 32.355 -1.279 RESID 322 (S): N 114.938 114.938 115.420 -0.482 RESID 322 (S): HA 4.502 4.502 4.595 -0.093 RESID 322 (S): CA 57.313 57.313 57.838 -0.525 RESID 322 (S): CB 63.691 63.691 63.679 0.012 RESID 322 (S): H 7.952 7.952 7.968 -0.016 N HA C CA CB H RESID 300 (R): -1.742 0.257 ----- -1.300 -0.378 -0.088 RESID 301 (R): 0.977 0.472 ----- -0.845 0.355 0.325 RESID 302 (K): 2.274 0.327 ----- ----- 0.501 0.456 RESID 303 (S): 0.356 0.213 ----- ----- ----- 0.448 RESID 304 (G): 3.327 ----- ----- 0.266 ----- 0.549 RESID 305 (K): -1.863 0.112 ----- -0.574 -0.269 -0.034 RESID 306 (Y): 0.066 0.926 ----- -0.927 0.073 -0.618 RESID 307 (K): 0.056 0.066 ----- ----- ----- 0.071 RESID 308 (K): 2.692 -0.090 ----- -0.087 -0.807 0.191 RESID 309 (V): 0.810 0.029 ----- ----- -1.046 -0.071 RESID 310 (E): -0.480 -0.142 ----- ----- ----- 0.063 RESID 311 (I): 1.594 -0.027 ----- -2.079 0.538 0.318 RESID 312 (K): 2.273 -0.074 ----- ----- -1.704 0.674 RESID 313 (E): ----- -0.180 ----- 0.546 ----- 0.712 RESID 315 (G): 9.534 ----- ----- ----- ----- -0.219 RESID 316 (E): -4.082 0.043 ----- ----- -0.337 -0.037 RESID 317 (L): 0.727 0.112 ----- ----- 0.375 0.295 RESID 318 (R): ----- 0.306 ----- -0.559 0.518 -0.543 RESID 319 (K): -0.983 0.140 ----- 0.042 0.085 -0.037 RESID 320 (E): -5.757 0.341 ----- -1.028 -1.010 -0.470 RESID 321 (P): ----- 0.004 ----- -0.443 -1.279 ----- RESID 322 (S): -0.482 -0.093 ----- -0.525 0.012 -0.016 DATA CS_STAT_INFO N RMS: 3.096 ppm Count: 19 Average Difference: -0.489 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 23 Average Difference: -0.147 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.851 ppm Count: 14 Average Difference: 0.534 +/- 0.688 ppm DATA CS_STAT_INFO CB RMS: 0.723 ppm Count: 17 Average Difference: 0.280 +/- 0.686 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 21 Average Difference: -0.094 +/- 0.373 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.954 -0.120 RESID 299 (N): CA 52.995 52.995 53.362 -0.367 RESID 299 (N): CB 38.136 38.136 39.287 -1.151 RESID 300 (R): N 122.200 122.200 122.795 -0.595 RESID 300 (R): HA 4.272 4.272 3.993 0.279 RESID 300 (R): CA 56.988 56.988 58.753 -1.765 RESID 300 (R): CB 29.939 29.939 29.623 0.315 RESID 300 (R): H 8.589 8.589 8.052 0.537 RESID 301 (R): N 120.350 120.350 119.166 1.184 RESID 301 (R): HA 4.279 4.279 3.434 0.845 RESID 301 (R): CA 56.772 56.772 57.464 -0.692 RESID 301 (R): CB 29.779 29.779 29.202 0.577 RESID 301 (R): H 8.302 8.302 8.569 -0.267 RESID 302 (K): N 120.966 120.966 118.577 2.389 RESID 302 (K): HA 4.318 4.318 4.106 0.212 RESID 302 (K): CB 31.887 31.887 31.803 0.084 RESID 302 (K): H 8.152 8.152 7.319 0.833 RESID 303 (S): N 115.222 115.222 114.379 0.843 RESID 303 (S): HA 4.431 4.431 4.233 0.198 RESID 303 (S): H 8.125 8.125 7.553 0.572 RESID 304 (G): N 110.587 110.587 107.676 2.911 RESID 304 (G): CA 45.526 45.526 45.318 0.208 RESID 304 (G): H 8.420 8.420 7.932 0.488 RESID 305 (K): N 120.698 120.698 122.596 -1.898 RESID 305 (K): HA 4.138 4.138 4.075 0.063 RESID 305 (K): CA 58.159 58.159 58.518 -0.359 RESID 305 (K): CB 31.873 31.873 31.823 0.050 RESID 305 (K): H 8.002 8.002 8.645 -0.643 RESID 306 (Y): N 118.055 118.055 118.640 -0.585 RESID 306 (Y): HA 5.120 5.120 4.286 0.834 RESID 306 (Y): CA 59.562 59.562 60.521 -0.959 RESID 306 (Y): CB 37.419 37.419 37.371 0.048 RESID 306 (Y): H 7.813 7.813 8.471 -0.658 RESID 307 (K): N 119.831 119.831 119.357 0.474 RESID 307 (K): HA 4.202 4.202 4.028 0.174 RESID 307 (K): H 7.862 7.862 7.579 0.283 RESID 308 (K): N 119.822 119.822 117.472 2.350 RESID 308 (K): HA 4.105 4.105 4.273 -0.168 RESID 308 (K): CA 58.325 58.325 58.691 -0.366 RESID 308 (K): CB 32.255 32.255 33.044 -0.789 RESID 308 (K): H 7.873 7.873 7.610 0.263 RESID 309 (V): N 119.326 119.326 119.420 -0.094 RESID 309 (V): HA 3.792 3.792 3.504 0.288 RESID 309 (V): CB 31.392 31.392 31.739 -0.347 RESID 309 (V): H 7.662 7.662 8.000 -0.338 RESID 310 (E): N 119.064 119.064 120.334 -1.270 RESID 310 (E): HA 4.136 4.136 4.253 -0.117 RESID 310 (E): H 8.045 8.045 7.633 0.412 RESID 311 (I): N 121.066 121.066 118.582 2.484 RESID 311 (I): HA 3.864 3.864 3.831 0.033 RESID 311 (I): CA 61.181 61.181 64.070 -2.889 RESID 311 (I): CB 37.369 37.369 36.980 0.390 RESID 311 (I): H 8.041 8.041 7.561 0.480 RESID 312 (K): N 120.323 120.323 120.430 -0.107 RESID 312 (K): HA 4.174 4.174 4.007 0.167 RESID 312 (K): CB 31.848 31.848 32.480 -0.632 RESID 312 (K): H 8.282 8.282 7.333 0.949 RESID 313 (E): HA 4.130 4.130 4.010 0.120 RESID 313 (E): CA 58.275 58.275 59.241 -0.966 RESID 313 (E): H 8.404 8.404 8.188 0.216 RESID 315 (G): N 113.742 113.742 104.761 8.981 RESID 315 (G): H 7.986 7.986 7.658 0.328 RESID 316 (E): N 117.775 117.775 122.086 -4.311 RESID 316 (E): HA 4.263 4.263 4.199 0.064 RESID 316 (E): CB 28.515 28.515 29.572 -1.057 RESID 316 (E): H 7.856 7.856 8.636 -0.780 RESID 317 (L): N 120.638 120.638 116.867 3.771 RESID 317 (L): HA 4.233 4.233 4.191 0.042 RESID 317 (L): CB 41.352 41.352 41.611 -0.259 RESID 317 (L): H 7.990 7.990 7.375 0.615 RESID 318 (R): HA 4.297 4.297 4.353 -0.056 RESID 318 (R): CA 56.450 56.450 56.102 0.348 RESID 318 (R): CB 29.771 29.771 30.087 -0.316 RESID 318 (R): H 7.193 7.193 7.801 -0.608 RESID 319 (K): N 119.715 119.715 121.250 -1.535 RESID 319 (K): HA 4.279 4.279 4.483 -0.204 RESID 319 (K): CA 56.498 56.498 54.856 1.642 RESID 319 (K): CB 32.047 32.047 34.663 -2.616 RESID 319 (K): H 7.777 7.777 7.678 0.099 RESID 320 (E): N 120.805 120.805 121.631 -0.826 RESID 320 (E): HA 4.674 4.674 4.409 0.265 RESID 320 (E): CA 53.485 53.485 55.106 -1.621 RESID 320 (E): CB 28.353 28.353 29.547 -1.194 RESID 320 (E): H 8.012 8.012 8.578 -0.566 RESID 321 (P): HA 4.452 4.452 4.474 -0.022 RESID 321 (P): CA 62.986 62.986 63.446 -0.460 RESID 321 (P): CB 31.076 31.076 32.159 -1.083 RESID 322 (S): N 114.938 114.938 115.424 -0.486 RESID 322 (S): HA 4.502 4.502 4.666 -0.164 RESID 322 (S): CA 57.313 57.313 57.648 -0.335 RESID 322 (S): CB 63.691 63.691 64.720 -1.029 RESID 322 (S): H 7.952 7.952 7.879 0.073 N HA C CA CB H RESID 300 (R): -0.595 0.279 ----- -1.765 0.315 0.537 RESID 301 (R): 1.184 0.845 ----- -0.692 0.577 -0.267 RESID 302 (K): 2.389 0.212 ----- ----- 0.084 0.833 RESID 303 (S): 0.843 0.198 ----- ----- ----- 0.572 RESID 304 (G): 2.911 ----- ----- 0.208 ----- 0.488 RESID 305 (K): -1.898 0.063 ----- -0.359 0.050 -0.643 RESID 306 (Y): -0.585 0.834 ----- -0.959 0.048 -0.658 RESID 307 (K): 0.474 0.174 ----- ----- ----- 0.283 RESID 308 (K): 2.350 -0.168 ----- -0.366 -0.789 0.263 RESID 309 (V): -0.094 0.288 ----- ----- -0.347 -0.338 RESID 310 (E): -1.270 -0.117 ----- ----- ----- 0.412 RESID 311 (I): 2.484 0.033 ----- -2.889 0.390 0.480 RESID 312 (K): -0.107 0.167 ----- ----- -0.632 0.949 RESID 313 (E): ----- 0.120 ----- -0.966 ----- 0.216 RESID 315 (G): 8.981 ----- ----- ----- ----- 0.328 RESID 316 (E): -4.311 0.064 ----- ----- -1.057 -0.780 RESID 317 (L): 3.771 0.042 ----- ----- -0.259 0.615 RESID 318 (R): ----- -0.056 ----- 0.348 -0.316 -0.608 RESID 319 (K): -1.535 -0.204 ----- 1.642 -2.616 0.099 RESID 320 (E): -0.826 0.265 ----- -1.621 -1.194 -0.566 RESID 321 (P): ----- -0.022 ----- -0.460 -1.083 ----- RESID 322 (S): -0.486 -0.164 ----- -0.335 -1.029 0.073 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 19 Average Difference: -0.720 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 23 Average Difference: -0.143 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 14 Average Difference: 0.613 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 17 Average Difference: 0.530 +/- 0.794 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 21 Average Difference: -0.109 +/- 0.530 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.980 -0.146 RESID 299 (N): CA 52.995 52.995 52.398 0.597 RESID 299 (N): CB 38.136 38.136 39.336 -1.200 RESID 300 (R): N 122.200 122.200 125.070 -2.870 RESID 300 (R): HA 4.272 4.272 3.968 0.304 RESID 300 (R): CA 56.988 56.988 58.355 -1.367 RESID 300 (R): CB 29.939 29.939 30.188 -0.249 RESID 300 (R): H 8.589 8.589 8.948 -0.359 RESID 301 (R): N 120.350 120.350 120.059 0.291 RESID 301 (R): HA 4.279 4.279 3.708 0.571 RESID 301 (R): CA 56.772 56.772 57.235 -0.463 RESID 301 (R): CB 29.779 29.779 29.040 0.739 RESID 301 (R): H 8.302 8.302 8.367 -0.065 RESID 302 (K): N 120.966 120.966 119.294 1.672 RESID 302 (K): HA 4.318 4.318 3.978 0.340 RESID 302 (K): CB 31.887 31.887 31.415 0.472 RESID 302 (K): H 8.152 8.152 7.789 0.363 RESID 303 (S): N 115.222 115.222 115.075 0.147 RESID 303 (S): HA 4.431 4.431 4.240 0.191 RESID 303 (S): H 8.125 8.125 7.612 0.513 RESID 304 (G): N 110.587 110.587 108.258 2.329 RESID 304 (G): CA 45.526 45.526 45.609 -0.083 RESID 304 (G): H 8.420 8.420 8.064 0.356 RESID 305 (K): N 120.698 120.698 122.036 -1.338 RESID 305 (K): HA 4.138 4.138 4.018 0.120 RESID 305 (K): CA 58.159 58.159 58.576 -0.417 RESID 305 (K): CB 31.873 31.873 31.771 0.102 RESID 305 (K): H 8.002 8.002 7.965 0.037 RESID 306 (Y): N 118.055 118.055 119.231 -1.176 RESID 306 (Y): HA 5.120 5.120 4.278 0.842 RESID 306 (Y): CA 59.562 59.562 60.294 -0.732 RESID 306 (Y): CB 37.419 37.419 37.348 0.071 RESID 306 (Y): H 7.813 7.813 8.316 -0.503 RESID 307 (K): N 119.831 119.831 120.439 -0.608 RESID 307 (K): HA 4.202 4.202 3.988 0.214 RESID 307 (K): H 7.862 7.862 7.671 0.191 RESID 308 (K): N 119.822 119.822 117.556 2.266 RESID 308 (K): HA 4.105 4.105 4.275 -0.170 RESID 308 (K): CA 58.325 58.325 58.760 -0.435 RESID 308 (K): CB 32.255 32.255 32.785 -0.530 RESID 308 (K): H 7.873 7.873 7.613 0.260 RESID 309 (V): N 119.326 119.326 119.699 -0.373 RESID 309 (V): HA 3.792 3.792 3.551 0.241 RESID 309 (V): CB 31.392 31.392 31.534 -0.142 RESID 309 (V): H 7.662 7.662 7.672 -0.010 RESID 310 (E): N 119.064 119.064 120.383 -1.319 RESID 310 (E): HA 4.136 4.136 4.362 -0.226 RESID 310 (E): H 8.045 8.045 7.752 0.293 RESID 311 (I): N 121.066 121.066 119.820 1.246 RESID 311 (I): HA 3.864 3.864 3.830 0.034 RESID 311 (I): CA 61.181 61.181 64.089 -2.908 RESID 311 (I): CB 37.369 37.369 36.741 0.628 RESID 311 (I): H 8.041 8.041 7.550 0.491 RESID 312 (K): N 120.323 120.323 120.288 0.035 RESID 312 (K): HA 4.174 4.174 4.051 0.123 RESID 312 (K): CB 31.848 31.848 32.059 -0.211 RESID 312 (K): H 8.282 8.282 7.909 0.373 RESID 313 (E): HA 4.130 4.130 4.097 0.033 RESID 313 (E): CA 58.275 58.275 58.964 -0.689 RESID 313 (E): H 8.404 8.404 7.881 0.523 RESID 315 (G): N 113.742 113.742 103.338 10.404 RESID 315 (G): H 7.986 7.986 8.177 -0.191 RESID 316 (E): N 117.775 117.775 122.582 -4.807 RESID 316 (E): HA 4.263 4.263 4.137 0.126 RESID 316 (E): CB 28.515 28.515 28.912 -0.397 RESID 316 (E): H 7.856 7.856 7.688 0.168 RESID 317 (L): N 120.638 120.638 122.101 -1.463 RESID 317 (L): HA 4.233 4.233 4.059 0.174 RESID 317 (L): CB 41.352 41.352 42.126 -0.773 RESID 317 (L): H 7.990 7.990 7.641 0.349 RESID 318 (R): HA 4.297 4.297 4.188 0.109 RESID 318 (R): CA 56.450 56.450 55.789 0.661 RESID 318 (R): CB 29.771 29.771 30.179 -0.408 RESID 318 (R): H 7.193 7.193 7.736 -0.543 RESID 319 (K): N 119.715 119.715 118.803 0.912 RESID 319 (K): HA 4.279 4.279 3.962 0.317 RESID 319 (K): CA 56.498 56.498 57.241 -0.743 RESID 319 (K): CB 32.047 32.047 29.617 2.430 RESID 319 (K): H 7.777 7.777 7.661 0.116 RESID 320 (E): N 120.805 120.805 119.594 1.211 RESID 320 (E): HA 4.674 4.674 4.424 0.250 RESID 320 (E): CA 53.485 53.485 54.661 -1.177 RESID 320 (E): CB 28.353 28.353 29.988 -1.635 RESID 320 (E): H 8.012 8.012 7.876 0.136 RESID 321 (P): HA 4.452 4.452 4.562 -0.110 RESID 321 (P): CA 62.986 62.986 63.808 -0.822 RESID 321 (P): CB 31.076 31.076 31.807 -0.731 RESID 322 (S): N 114.938 114.938 114.117 0.821 RESID 322 (S): HA 4.502 4.502 4.380 0.122 RESID 322 (S): CA 57.313 57.313 57.858 -0.545 RESID 322 (S): CB 63.691 63.691 63.139 0.552 RESID 322 (S): H 7.952 7.952 8.346 -0.394 N HA C CA CB H RESID 300 (R): -2.870 0.304 ----- -1.367 -0.249 -0.359 RESID 301 (R): 0.291 0.571 ----- -0.463 0.739 -0.065 RESID 302 (K): 1.672 0.340 ----- ----- 0.472 0.363 RESID 303 (S): 0.147 0.191 ----- ----- ----- 0.513 RESID 304 (G): 2.329 ----- ----- -0.083 ----- 0.356 RESID 305 (K): -1.338 0.120 ----- -0.417 0.102 0.037 RESID 306 (Y): -1.176 0.842 ----- -0.732 0.071 -0.503 RESID 307 (K): -0.608 0.214 ----- ----- ----- 0.191 RESID 308 (K): 2.266 -0.170 ----- -0.435 -0.530 0.260 RESID 309 (V): -0.373 0.241 ----- ----- -0.142 -0.010 RESID 310 (E): -1.319 -0.226 ----- ----- ----- 0.293 RESID 311 (I): 1.246 0.034 ----- -2.908 0.628 0.491 RESID 312 (K): 0.035 0.123 ----- ----- -0.211 0.373 RESID 313 (E): ----- 0.033 ----- -0.689 ----- 0.523 RESID 315 (G): 10.404 ----- ----- ----- ----- -0.191 RESID 316 (E): -4.807 0.126 ----- ----- -0.397 0.168 RESID 317 (L): -1.463 0.174 ----- ----- -0.773 0.349 RESID 318 (R): ----- 0.109 ----- 0.661 -0.408 -0.543 RESID 319 (K): 0.912 0.317 ----- -0.743 2.430 0.116 RESID 320 (E): 1.211 0.250 ----- -1.177 -1.635 0.136 RESID 321 (P): ----- -0.110 ----- -0.822 -0.731 ----- RESID 322 (S): 0.821 0.122 ----- -0.545 0.552 -0.394 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 19 Average Difference: -0.388 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 23 Average Difference: -0.179 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 14 Average Difference: 0.652 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 17 Average Difference: 0.075 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 21 Average Difference: -0.100 +/- 0.332 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.780 0.054 RESID 299 (N): CA 52.995 52.995 52.995 -0.000 RESID 299 (N): CB 38.136 38.136 38.596 -0.460 RESID 300 (R): N 122.200 122.200 124.190 -1.990 RESID 300 (R): HA 4.272 4.272 4.051 0.221 RESID 300 (R): CA 56.988 56.988 58.061 -1.073 RESID 300 (R): CB 29.939 29.939 30.563 -0.624 RESID 300 (R): H 8.589 8.589 8.616 -0.027 RESID 301 (R): N 120.350 120.350 118.605 1.745 RESID 301 (R): HA 4.279 4.279 3.797 0.482 RESID 301 (R): CA 56.772 56.772 57.212 -0.440 RESID 301 (R): CB 29.779 29.779 28.874 0.905 RESID 301 (R): H 8.302 8.302 8.240 0.062 RESID 302 (K): N 120.966 120.966 119.084 1.882 RESID 302 (K): HA 4.318 4.318 4.022 0.296 RESID 302 (K): CB 31.887 31.887 31.324 0.563 RESID 302 (K): H 8.152 8.152 7.602 0.550 RESID 303 (S): N 115.222 115.222 115.218 0.004 RESID 303 (S): HA 4.431 4.431 4.262 0.169 RESID 303 (S): H 8.125 8.125 7.577 0.548 RESID 304 (G): N 110.587 110.587 108.333 2.254 RESID 304 (G): CA 45.526 45.526 45.810 -0.284 RESID 304 (G): H 8.420 8.420 7.988 0.432 RESID 305 (K): N 120.698 120.698 121.963 -1.265 RESID 305 (K): HA 4.138 4.138 4.035 0.103 RESID 305 (K): CA 58.159 58.159 58.364 -0.205 RESID 305 (K): CB 31.873 31.873 31.537 0.336 RESID 305 (K): H 8.002 8.002 8.261 -0.259 RESID 306 (Y): N 118.055 118.055 119.161 -1.106 RESID 306 (Y): HA 5.120 5.120 4.179 0.941 RESID 306 (Y): CA 59.562 59.562 60.523 -0.961 RESID 306 (Y): CB 37.419 37.419 37.352 0.066 RESID 306 (Y): H 7.813 7.813 8.306 -0.493 RESID 307 (K): N 119.831 119.831 119.692 0.139 RESID 307 (K): HA 4.202 4.202 4.029 0.173 RESID 307 (K): H 7.862 7.862 7.718 0.144 RESID 308 (K): N 119.822 119.822 117.535 2.287 RESID 308 (K): HA 4.105 4.105 4.272 -0.167 RESID 308 (K): CA 58.325 58.325 58.722 -0.397 RESID 308 (K): CB 32.255 32.255 32.798 -0.543 RESID 308 (K): H 7.873 7.873 7.603 0.270 RESID 309 (V): N 119.326 119.326 119.859 -0.533 RESID 309 (V): HA 3.792 3.792 3.558 0.234 RESID 309 (V): CB 31.392 31.392 31.718 -0.326 RESID 309 (V): H 7.662 7.662 7.887 -0.225 RESID 310 (E): N 119.064 119.064 120.522 -1.458 RESID 310 (E): HA 4.136 4.136 4.360 -0.224 RESID 310 (E): H 8.045 8.045 7.779 0.266 RESID 311 (I): N 121.066 121.066 119.397 1.669 RESID 311 (I): HA 3.864 3.864 3.828 0.036 RESID 311 (I): CA 61.181 61.181 63.929 -2.748 RESID 311 (I): CB 37.369 37.369 36.828 0.541 RESID 311 (I): H 8.041 8.041 7.557 0.484 RESID 312 (K): N 120.323 120.323 121.017 -0.694 RESID 312 (K): HA 4.174 4.174 3.989 0.185 RESID 312 (K): CB 31.848 31.848 32.302 -0.454 RESID 312 (K): H 8.282 8.282 7.627 0.655 RESID 313 (E): HA 4.130 4.130 3.996 0.134 RESID 313 (E): CA 58.275 58.275 59.488 -1.213 RESID 313 (E): H 8.404 8.404 8.253 0.151 RESID 315 (G): N 113.742 113.742 106.361 7.381 RESID 315 (G): H 7.986 7.986 7.967 0.019 RESID 316 (E): N 117.775 117.775 123.048 -5.273 RESID 316 (E): HA 4.263 4.263 4.106 0.157 RESID 316 (E): CB 28.515 28.515 29.484 -0.969 RESID 316 (E): H 7.856 7.856 8.507 -0.651 RESID 317 (L): N 120.638 120.638 120.488 0.150 RESID 317 (L): HA 4.233 4.233 4.119 0.114 RESID 317 (L): CB 41.352 41.352 42.244 -0.892 RESID 317 (L): H 7.990 7.990 7.588 0.402 RESID 318 (R): HA 4.297 4.297 4.230 0.067 RESID 318 (R): CA 56.450 56.450 55.801 0.649 RESID 318 (R): CB 29.771 29.771 30.286 -0.515 RESID 318 (R): H 7.193 7.193 7.418 -0.225 RESID 319 (K): N 119.715 119.715 119.595 0.120 RESID 319 (K): HA 4.279 4.279 4.039 0.240 RESID 319 (K): CA 56.498 56.498 57.236 -0.738 RESID 319 (K): CB 32.047 32.047 29.936 2.111 RESID 319 (K): H 7.777 7.777 7.537 0.240 RESID 320 (E): N 120.805 120.805 119.782 1.023 RESID 320 (E): HA 4.674 4.674 4.665 0.009 RESID 320 (E): CA 53.485 53.485 53.440 0.045 RESID 320 (E): CB 28.353 28.353 31.903 -3.550 RESID 320 (E): H 8.012 8.012 8.209 -0.197 RESID 321 (P): HA 4.452 4.452 4.547 -0.095 RESID 321 (P): CA 62.986 62.986 63.114 -0.127 RESID 321 (P): CB 31.076 31.076 32.065 -0.989 RESID 322 (S): N 114.938 114.938 115.777 -0.839 RESID 322 (S): HA 4.502 4.502 4.522 -0.020 RESID 322 (S): CA 57.313 57.313 57.634 -0.321 RESID 322 (S): CB 63.691 63.691 65.147 -1.456 RESID 322 (S): H 7.952 7.952 7.973 -0.021 N HA C CA CB H RESID 300 (R): -1.990 0.221 ----- -1.073 -0.624 -0.027 RESID 301 (R): 1.745 0.482 ----- -0.440 0.905 0.062 RESID 302 (K): 1.882 0.296 ----- ----- 0.563 0.550 RESID 303 (S): 0.004 0.169 ----- ----- ----- 0.548 RESID 304 (G): 2.254 ----- ----- -0.284 ----- 0.432 RESID 305 (K): -1.265 0.103 ----- -0.205 0.336 -0.259 RESID 306 (Y): -1.106 0.941 ----- -0.961 0.066 -0.493 RESID 307 (K): 0.139 0.173 ----- ----- ----- 0.144 RESID 308 (K): 2.287 -0.167 ----- -0.397 -0.543 0.270 RESID 309 (V): -0.533 0.234 ----- ----- -0.326 -0.225 RESID 310 (E): -1.458 -0.224 ----- ----- ----- 0.266 RESID 311 (I): 1.669 0.036 ----- -2.748 0.541 0.484 RESID 312 (K): -0.694 0.185 ----- ----- -0.454 0.655 RESID 313 (E): ----- 0.134 ----- -1.213 ----- 0.151 RESID 315 (G): 7.381 ----- ----- ----- ----- 0.019 RESID 316 (E): -5.273 0.157 ----- ----- -0.969 -0.651 RESID 317 (L): 0.150 0.114 ----- ----- -0.892 0.402 RESID 318 (R): ----- 0.067 ----- 0.649 -0.515 -0.225 RESID 319 (K): 0.120 0.240 ----- -0.738 2.111 0.240 RESID 320 (E): 1.023 0.009 ----- 0.045 -3.550 -0.197 RESID 321 (P): ----- -0.095 ----- -0.127 -0.989 ----- RESID 322 (S): -0.839 -0.020 ----- -0.321 -1.456 -0.021 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 19 Average Difference: -0.289 +/- 2.493 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 23 Average Difference: -0.164 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 14 Average Difference: 0.558 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 17 Average Difference: 0.368 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 21 Average Difference: -0.101 +/- 0.355 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.978 -0.144 RESID 299 (N): CA 52.995 52.995 52.652 0.343 RESID 299 (N): CB 38.136 38.136 39.451 -1.315 RESID 300 (R): N 122.200 122.200 117.922 4.278 RESID 300 (R): HA 4.272 4.272 4.239 0.033 RESID 300 (R): CA 56.988 56.988 56.644 0.344 RESID 300 (R): CB 29.939 29.939 30.556 -0.617 RESID 300 (R): H 8.589 8.589 8.477 0.112 RESID 301 (R): N 120.350 120.350 122.332 -1.982 RESID 301 (R): HA 4.279 4.279 4.159 0.120 RESID 301 (R): CA 56.772 56.772 56.460 0.312 RESID 301 (R): CB 29.779 29.779 30.193 -0.414 RESID 301 (R): H 8.302 8.302 7.919 0.383 RESID 302 (K): N 120.966 120.966 124.236 -3.270 RESID 302 (K): HA 4.318 4.318 4.240 0.078 RESID 302 (K): CB 31.887 31.887 32.990 -1.103 RESID 302 (K): H 8.152 8.152 8.139 0.013 RESID 303 (S): N 115.222 115.222 113.210 2.012 RESID 303 (S): HA 4.431 4.431 4.491 -0.060 RESID 303 (S): H 8.125 8.125 7.656 0.469 RESID 304 (G): N 110.587 110.587 111.851 -1.264 RESID 304 (G): CA 45.526 45.526 45.970 -0.444 RESID 304 (G): H 8.420 8.420 8.890 -0.470 RESID 305 (K): N 120.698 120.698 119.161 1.537 RESID 305 (K): HA 4.138 4.138 3.764 0.374 RESID 305 (K): CA 58.159 58.159 58.367 -0.208 RESID 305 (K): CB 31.873 31.873 31.406 0.467 RESID 305 (K): H 8.002 8.002 7.968 0.034 RESID 306 (Y): N 118.055 118.055 117.861 0.194 RESID 306 (Y): HA 5.120 5.120 4.367 0.753 RESID 306 (Y): CA 59.562 59.562 58.754 0.808 RESID 306 (Y): CB 37.419 37.419 37.326 0.093 RESID 306 (Y): H 7.813 7.813 7.965 -0.152 RESID 307 (K): N 119.831 119.831 119.160 0.671 RESID 307 (K): HA 4.202 4.202 3.993 0.209 RESID 307 (K): H 7.862 7.862 7.706 0.156 RESID 308 (K): N 119.822 119.822 116.738 3.084 RESID 308 (K): HA 4.105 4.105 4.333 -0.228 RESID 308 (K): CA 58.325 58.325 57.268 1.057 RESID 308 (K): CB 32.255 32.255 32.511 -0.256 RESID 308 (K): H 7.873 7.873 8.057 -0.184 RESID 309 (V): N 119.326 119.326 120.164 -0.838 RESID 309 (V): HA 3.792 3.792 3.949 -0.157 RESID 309 (V): CB 31.392 31.392 32.320 -0.928 RESID 309 (V): H 7.662 7.662 7.498 0.164 RESID 310 (E): N 119.064 119.064 119.925 -0.861 RESID 310 (E): HA 4.136 4.136 4.145 -0.009 RESID 310 (E): H 8.045 8.045 8.170 -0.125 RESID 311 (I): N 121.066 121.066 117.924 3.142 RESID 311 (I): HA 3.864 3.864 3.881 -0.017 RESID 311 (I): CA 61.181 61.181 63.852 -2.671 RESID 311 (I): CB 37.369 37.369 36.774 0.595 RESID 311 (I): H 8.041 8.041 7.990 0.051 RESID 312 (K): N 120.323 120.323 119.271 1.052 RESID 312 (K): HA 4.174 4.174 4.379 -0.205 RESID 312 (K): CB 31.848 31.848 34.088 -2.240 RESID 312 (K): H 8.282 8.282 7.629 0.653 RESID 313 (E): HA 4.130 4.130 4.228 -0.098 RESID 313 (E): CA 58.275 58.275 57.726 0.549 RESID 313 (E): H 8.404 8.404 8.410 -0.006 RESID 315 (G): N 113.742 113.742 103.202 10.540 RESID 315 (G): H 7.986 7.986 7.483 0.503 RESID 316 (E): N 117.775 117.775 123.028 -5.253 RESID 316 (E): HA 4.263 4.263 4.319 -0.056 RESID 316 (E): CB 28.515 28.515 29.889 -1.373 RESID 316 (E): H 7.856 7.856 8.373 -0.517 RESID 317 (L): N 120.638 120.638 120.335 0.303 RESID 317 (L): HA 4.233 4.233 4.256 -0.023 RESID 317 (L): CB 41.352 41.352 41.973 -0.621 RESID 317 (L): H 7.990 7.990 8.012 -0.022 RESID 318 (R): HA 4.297 4.297 4.253 0.044 RESID 318 (R): CA 56.450 56.450 56.758 -0.308 RESID 318 (R): CB 29.771 29.771 30.523 -0.752 RESID 318 (R): H 7.193 7.193 7.848 -0.655 RESID 319 (K): N 119.715 119.715 120.791 -1.076 RESID 319 (K): HA 4.279 4.279 4.572 -0.293 RESID 319 (K): CA 56.498 56.498 54.620 1.878 RESID 319 (K): CB 32.047 32.047 34.825 -2.778 RESID 319 (K): H 7.777 7.777 7.734 0.043 RESID 320 (E): N 120.805 120.805 122.513 -1.708 RESID 320 (E): HA 4.674 4.674 4.652 0.022 RESID 320 (E): CA 53.485 53.485 53.593 -0.108 RESID 320 (E): CB 28.353 28.353 30.090 -1.737 RESID 320 (E): H 8.012 8.012 8.638 -0.626 RESID 321 (P): HA 4.452 4.452 4.529 -0.077 RESID 321 (P): CA 62.986 62.986 63.724 -0.738 RESID 321 (P): CB 31.076 31.076 32.360 -1.284 RESID 322 (S): N 114.938 114.938 114.923 0.015 RESID 322 (S): HA 4.502 4.502 4.634 -0.132 RESID 322 (S): CA 57.313 57.313 57.761 -0.448 RESID 322 (S): CB 63.691 63.691 63.200 0.491 RESID 322 (S): H 7.952 7.952 8.166 -0.214 N HA C CA CB H RESID 300 (R): 4.278 0.033 ----- 0.344 -0.617 0.112 RESID 301 (R): -1.982 0.120 ----- 0.312 -0.414 0.383 RESID 302 (K): -3.270 0.078 ----- ----- -1.103 0.013 RESID 303 (S): 2.012 -0.060 ----- ----- ----- 0.469 RESID 304 (G): -1.264 ----- ----- -0.444 ----- -0.470 RESID 305 (K): 1.537 0.374 ----- -0.208 0.467 0.034 RESID 306 (Y): 0.194 0.753 ----- 0.808 0.093 -0.152 RESID 307 (K): 0.671 0.209 ----- ----- ----- 0.156 RESID 308 (K): 3.084 -0.228 ----- 1.057 -0.256 -0.184 RESID 309 (V): -0.838 -0.157 ----- ----- -0.928 0.164 RESID 310 (E): -0.861 -0.009 ----- ----- ----- -0.125 RESID 311 (I): 3.142 -0.017 ----- -2.671 0.595 0.051 RESID 312 (K): 1.052 -0.205 ----- ----- -2.240 0.653 RESID 313 (E): ----- -0.098 ----- 0.549 ----- -0.006 RESID 315 (G): 10.540 ----- ----- ----- ----- 0.503 RESID 316 (E): -5.253 -0.056 ----- ----- -1.373 -0.517 RESID 317 (L): 0.303 -0.023 ----- ----- -0.621 -0.022 RESID 318 (R): ----- 0.044 ----- -0.308 -0.752 -0.655 RESID 319 (K): -1.076 -0.293 ----- 1.878 -2.778 0.043 RESID 320 (E): -1.708 0.022 ----- -0.108 -1.737 -0.626 RESID 321 (P): ----- -0.077 ----- -0.738 -1.284 ----- RESID 322 (S): 0.015 -0.132 ----- -0.448 0.491 -0.214 DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 19 Average Difference: -0.557 +/- 3.336 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 23 Average Difference: -0.017 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 14 Average Difference: -0.026 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 17 Average Difference: 0.810 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 21 Average Difference: 0.019 +/- 0.356 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.933 -0.099 RESID 299 (N): CA 52.995 52.995 52.838 0.157 RESID 299 (N): CB 38.136 38.136 37.559 0.577 RESID 300 (R): N 122.200 122.200 120.821 1.379 RESID 300 (R): HA 4.272 4.272 4.382 -0.110 RESID 300 (R): CA 56.988 56.988 55.627 1.361 RESID 300 (R): CB 29.939 29.939 28.480 1.459 RESID 300 (R): H 8.589 8.589 7.783 0.806 RESID 301 (R): N 120.350 120.350 120.651 -0.301 RESID 301 (R): HA 4.279 4.279 3.750 0.529 RESID 301 (R): CA 56.772 56.772 56.840 -0.068 RESID 301 (R): CB 29.779 29.779 28.351 1.429 RESID 301 (R): H 8.302 8.302 8.367 -0.065 RESID 302 (K): N 120.966 120.966 117.833 3.133 RESID 302 (K): HA 4.318 4.318 4.005 0.313 RESID 302 (K): CB 31.887 31.887 32.938 -1.050 RESID 302 (K): H 8.152 8.152 8.078 0.074 RESID 303 (S): N 115.222 115.222 113.886 1.336 RESID 303 (S): HA 4.431 4.431 4.799 -0.368 RESID 303 (S): H 8.125 8.125 7.468 0.657 RESID 304 (G): N 110.587 110.587 111.978 -1.391 RESID 304 (G): CA 45.526 45.526 47.293 -1.767 RESID 304 (G): H 8.420 8.420 9.175 -0.755 RESID 305 (K): N 120.698 120.698 120.912 -0.214 RESID 305 (K): HA 4.138 4.138 4.212 -0.074 RESID 305 (K): CA 58.159 58.159 58.147 0.012 RESID 305 (K): CB 31.873 31.873 32.526 -0.653 RESID 305 (K): H 8.002 8.002 8.312 -0.310 RESID 306 (Y): N 118.055 118.055 119.031 -0.976 RESID 306 (Y): HA 5.120 5.120 4.243 0.877 RESID 306 (Y): CA 59.562 59.562 61.569 -2.007 RESID 306 (Y): CB 37.419 37.419 37.346 0.073 RESID 306 (Y): H 7.813 7.813 8.278 -0.465 RESID 307 (K): N 119.831 119.831 119.836 -0.005 RESID 307 (K): HA 4.202 4.202 4.090 0.112 RESID 307 (K): H 7.862 7.862 8.573 -0.711 RESID 308 (K): N 119.822 119.822 116.947 2.875 RESID 308 (K): HA 4.105 4.105 4.199 -0.094 RESID 308 (K): CA 58.325 58.325 58.382 -0.056 RESID 308 (K): CB 32.255 32.255 33.066 -0.811 RESID 308 (K): H 7.873 7.873 7.746 0.127 RESID 309 (V): N 119.326 119.326 118.755 0.571 RESID 309 (V): HA 3.792 3.792 3.782 0.010 RESID 309 (V): CB 31.392 31.392 32.493 -1.101 RESID 309 (V): H 7.662 7.662 7.662 -0.000 RESID 310 (E): N 119.064 119.064 119.724 -0.660 RESID 310 (E): HA 4.136 4.136 4.351 -0.215 RESID 310 (E): H 8.045 8.045 8.159 -0.114 RESID 311 (I): N 121.066 121.066 119.680 1.386 RESID 311 (I): HA 3.864 3.864 3.877 -0.013 RESID 311 (I): CA 61.181 61.181 63.272 -2.091 RESID 311 (I): CB 37.369 37.369 36.654 0.715 RESID 311 (I): H 8.041 8.041 7.756 0.285 RESID 312 (K): N 120.323 120.323 119.755 0.568 RESID 312 (K): HA 4.174 4.174 4.334 -0.160 RESID 312 (K): CB 31.848 31.848 33.385 -1.537 RESID 312 (K): H 8.282 8.282 7.660 0.622 RESID 313 (E): HA 4.130 4.130 4.063 0.067 RESID 313 (E): CA 58.275 58.275 59.417 -1.142 RESID 313 (E): H 8.404 8.404 7.977 0.427 RESID 315 (G): N 113.742 113.742 106.464 7.278 RESID 315 (G): H 7.986 7.986 8.412 -0.426 RESID 316 (E): N 117.775 117.775 120.706 -2.931 RESID 316 (E): HA 4.263 4.263 4.216 0.047 RESID 316 (E): CB 28.515 28.515 29.126 -0.611 RESID 316 (E): H 7.856 7.856 7.962 -0.106 RESID 317 (L): N 120.638 120.638 119.707 0.931 RESID 317 (L): HA 4.233 4.233 4.162 0.071 RESID 317 (L): CB 41.352 41.352 41.671 -0.319 RESID 317 (L): H 7.990 7.990 7.608 0.382 RESID 318 (R): HA 4.297 4.297 4.488 -0.191 RESID 318 (R): CA 56.450 56.450 54.413 2.037 RESID 318 (R): CB 29.771 29.771 30.840 -1.069 RESID 318 (R): H 7.193 7.193 7.203 -0.010 RESID 319 (K): N 119.715 119.715 120.443 -0.728 RESID 319 (K): HA 4.279 4.279 4.001 0.278 RESID 319 (K): CA 56.498 56.498 57.233 -0.735 RESID 319 (K): CB 32.047 32.047 30.937 1.110 RESID 319 (K): H 7.777 7.777 7.488 0.289 RESID 320 (E): N 120.805 120.805 125.412 -4.607 RESID 320 (E): HA 4.674 4.674 4.401 0.273 RESID 320 (E): CA 53.485 53.485 54.904 -1.419 RESID 320 (E): CB 28.353 28.353 29.731 -1.378 RESID 320 (E): H 8.012 8.012 8.398 -0.386 RESID 321 (P): HA 4.452 4.452 4.489 -0.037 RESID 321 (P): CA 62.986 62.986 63.347 -0.361 RESID 321 (P): CB 31.076 31.076 32.315 -1.239 RESID 322 (S): N 114.938 114.938 116.763 -1.825 RESID 322 (S): HA 4.502 4.502 4.458 0.044 RESID 322 (S): CA 57.313 57.313 59.415 -2.102 RESID 322 (S): CB 63.691 63.691 62.972 0.719 RESID 322 (S): H 7.952 7.952 7.863 0.089 N HA C CA CB H RESID 300 (R): 1.379 -0.110 ----- 1.361 1.459 0.806 RESID 301 (R): -0.301 0.529 ----- -0.068 1.429 -0.065 RESID 302 (K): 3.133 0.313 ----- ----- -1.050 0.074 RESID 303 (S): 1.336 -0.368 ----- ----- ----- 0.657 RESID 304 (G): -1.391 ----- ----- -1.767 ----- -0.755 RESID 305 (K): -0.214 -0.074 ----- 0.012 -0.653 -0.310 RESID 306 (Y): -0.976 0.877 ----- -2.007 0.073 -0.465 RESID 307 (K): -0.005 0.112 ----- ----- ----- -0.711 RESID 308 (K): 2.875 -0.094 ----- -0.056 -0.811 0.127 RESID 309 (V): 0.571 0.010 ----- ----- -1.101 -0.000 RESID 310 (E): -0.660 -0.215 ----- ----- ----- -0.114 RESID 311 (I): 1.386 -0.013 ----- -2.091 0.715 0.285 RESID 312 (K): 0.568 -0.160 ----- ----- -1.537 0.622 RESID 313 (E): ----- 0.067 ----- -1.142 ----- 0.427 RESID 315 (G): 7.278 ----- ----- ----- ----- -0.426 RESID 316 (E): -2.931 0.047 ----- ----- -0.611 -0.106 RESID 317 (L): 0.931 0.071 ----- ----- -0.319 0.382 RESID 318 (R): ----- -0.191 ----- 2.037 -1.069 -0.010 RESID 319 (K): -0.728 0.278 ----- -0.735 1.110 0.289 RESID 320 (E): -4.607 0.273 ----- -1.419 -1.378 -0.386 RESID 321 (P): ----- -0.037 ----- -0.361 -1.239 ----- RESID 322 (S): -1.825 0.044 ----- -2.102 0.719 0.089 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 19 Average Difference: -0.306 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 23 Average Difference: -0.092 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.362 ppm Count: 14 Average Difference: 0.584 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 17 Average Difference: 0.217 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 21 Average Difference: -0.019 +/- 0.432 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.706 0.128 RESID 299 (N): CA 52.995 52.995 52.962 0.033 RESID 299 (N): CB 38.136 38.136 38.255 -0.119 RESID 300 (R): N 122.200 122.200 121.971 0.229 RESID 300 (R): HA 4.272 4.272 4.000 0.272 RESID 300 (R): CA 56.988 56.988 57.986 -0.998 RESID 300 (R): CB 29.939 29.939 30.534 -0.595 RESID 300 (R): H 8.589 8.589 8.171 0.418 RESID 301 (R): N 120.350 120.350 118.465 1.885 RESID 301 (R): HA 4.279 4.279 4.142 0.137 RESID 301 (R): CA 56.772 56.772 55.361 1.411 RESID 301 (R): CB 29.779 29.779 27.506 2.273 RESID 301 (R): H 8.302 8.302 7.958 0.344 RESID 302 (K): N 120.966 120.966 123.882 -2.916 RESID 302 (K): HA 4.318 4.318 4.027 0.291 RESID 302 (K): CB 31.887 31.887 31.958 -0.071 RESID 302 (K): H 8.152 8.152 7.931 0.221 RESID 303 (S): N 115.222 115.222 113.953 1.269 RESID 303 (S): HA 4.431 4.431 4.319 0.112 RESID 303 (S): H 8.125 8.125 7.902 0.223 RESID 304 (G): N 110.587 110.587 109.588 0.999 RESID 304 (G): CA 45.526 45.526 46.760 -1.234 RESID 304 (G): H 8.420 8.420 8.100 0.320 RESID 305 (K): N 120.698 120.698 121.952 -1.254 RESID 305 (K): HA 4.138 4.138 4.111 0.027 RESID 305 (K): CA 58.159 58.159 58.426 -0.267 RESID 305 (K): CB 31.873 31.873 32.191 -0.318 RESID 305 (K): H 8.002 8.002 7.775 0.227 RESID 306 (Y): N 118.055 118.055 118.037 0.018 RESID 306 (Y): HA 5.120 5.120 4.265 0.855 RESID 306 (Y): CA 59.562 59.562 60.346 -0.784 RESID 306 (Y): CB 37.419 37.419 37.290 0.129 RESID 306 (Y): H 7.813 7.813 8.358 -0.545 RESID 307 (K): N 119.831 119.831 119.444 0.387 RESID 307 (K): HA 4.202 4.202 4.011 0.191 RESID 307 (K): H 7.862 7.862 7.652 0.210 RESID 308 (K): N 119.822 119.822 117.233 2.589 RESID 308 (K): HA 4.105 4.105 4.279 -0.174 RESID 308 (K): CA 58.325 58.325 58.785 -0.460 RESID 308 (K): CB 32.255 32.255 32.959 -0.703 RESID 308 (K): H 7.873 7.873 7.595 0.278 RESID 309 (V): N 119.326 119.326 119.004 0.322 RESID 309 (V): HA 3.792 3.792 3.603 0.189 RESID 309 (V): CB 31.392 31.392 31.785 -0.393 RESID 309 (V): H 7.662 7.662 7.776 -0.114 RESID 310 (E): N 119.064 119.064 119.907 -0.843 RESID 310 (E): HA 4.136 4.136 3.977 0.159 RESID 310 (E): H 8.045 8.045 7.539 0.506 RESID 311 (I): N 121.066 121.066 118.189 2.877 RESID 311 (I): HA 3.864 3.864 3.885 -0.021 RESID 311 (I): CA 61.181 61.181 64.258 -3.077 RESID 311 (I): CB 37.369 37.369 37.008 0.361 RESID 311 (I): H 8.041 8.041 7.611 0.430 RESID 312 (K): N 120.323 120.323 117.479 2.844 RESID 312 (K): HA 4.174 4.174 4.414 -0.240 RESID 312 (K): CB 31.848 31.848 32.601 -0.753 RESID 312 (K): H 8.282 8.282 7.573 0.709 RESID 313 (E): HA 4.130 4.130 4.369 -0.239 RESID 313 (E): CA 58.275 58.275 57.329 0.946 RESID 313 (E): H 8.404 8.404 7.676 0.728 RESID 315 (G): N 113.742 113.742 105.911 7.831 RESID 315 (G): H 7.986 7.986 8.705 -0.719 RESID 316 (E): N 117.775 117.775 120.661 -2.886 RESID 316 (E): HA 4.263 4.263 4.228 0.035 RESID 316 (E): CB 28.515 28.515 29.311 -0.796 RESID 316 (E): H 7.856 7.856 7.433 0.423 RESID 317 (L): N 120.638 120.638 118.805 1.833 RESID 317 (L): HA 4.233 4.233 4.261 -0.028 RESID 317 (L): CB 41.352 41.352 42.691 -1.339 RESID 317 (L): H 7.990 7.990 7.952 0.038 RESID 318 (R): HA 4.297 4.297 4.507 -0.210 RESID 318 (R): CA 56.450 56.450 54.188 2.262 RESID 318 (R): CB 29.771 29.771 30.052 -0.281 RESID 318 (R): H 7.193 7.193 8.079 -0.886 RESID 319 (K): N 119.715 119.715 117.467 2.248 RESID 319 (K): HA 4.279 4.279 4.042 0.237 RESID 319 (K): CA 56.498 56.498 58.529 -2.031 RESID 319 (K): CB 32.047 32.047 31.478 0.569 RESID 319 (K): H 7.777 7.777 7.831 -0.054 RESID 320 (E): N 120.805 120.805 118.167 2.638 RESID 320 (E): HA 4.674 4.674 4.717 -0.043 RESID 320 (E): CA 53.485 53.485 52.480 1.006 RESID 320 (E): CB 28.353 28.353 30.919 -2.566 RESID 320 (E): H 8.012 8.012 7.951 0.061 RESID 321 (P): HA 4.452 4.452 4.539 -0.087 RESID 321 (P): CA 62.986 62.986 63.962 -0.975 RESID 321 (P): CB 31.076 31.076 32.190 -1.114 RESID 322 (S): N 114.938 114.938 111.766 3.172 RESID 322 (S): HA 4.502 4.502 4.589 -0.087 RESID 322 (S): CA 57.313 57.313 57.163 0.151 RESID 322 (S): CB 63.691 63.691 63.380 0.311 RESID 322 (S): H 7.952 7.952 8.072 -0.120 N HA C CA CB H RESID 300 (R): 0.229 0.272 ----- -0.998 -0.595 0.418 RESID 301 (R): 1.885 0.137 ----- 1.411 2.273 0.344 RESID 302 (K): -2.916 0.291 ----- ----- -0.071 0.221 RESID 303 (S): 1.269 0.112 ----- ----- ----- 0.223 RESID 304 (G): 0.999 ----- ----- -1.234 ----- 0.320 RESID 305 (K): -1.254 0.027 ----- -0.267 -0.318 0.227 RESID 306 (Y): 0.018 0.855 ----- -0.784 0.129 -0.545 RESID 307 (K): 0.387 0.191 ----- ----- ----- 0.210 RESID 308 (K): 2.589 -0.174 ----- -0.460 -0.703 0.278 RESID 309 (V): 0.322 0.189 ----- ----- -0.393 -0.114 RESID 310 (E): -0.843 0.159 ----- ----- ----- 0.506 RESID 311 (I): 2.877 -0.021 ----- -3.077 0.361 0.430 RESID 312 (K): 2.844 -0.240 ----- ----- -0.753 0.709 RESID 313 (E): ----- -0.239 ----- 0.946 ----- 0.728 RESID 315 (G): 7.831 ----- ----- ----- ----- -0.719 RESID 316 (E): -2.886 0.035 ----- ----- -0.796 0.423 RESID 317 (L): 1.833 -0.028 ----- ----- -1.339 0.038 RESID 318 (R): ----- -0.210 ----- 2.262 -0.281 -0.886 RESID 319 (K): 2.248 0.237 ----- -2.031 0.569 -0.054 RESID 320 (E): 2.638 -0.043 ----- 1.006 -2.566 0.061 RESID 321 (P): ----- -0.087 ----- -0.975 -1.114 ----- RESID 322 (S): 3.172 -0.087 ----- 0.151 0.311 -0.120 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 19 Average Difference: -1.223 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 23 Average Difference: -0.101 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 14 Average Difference: 0.287 +/- 1.410 ppm DATA CS_STAT_INFO CB RMS: 1.022 ppm Count: 17 Average Difference: 0.318 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 21 Average Difference: -0.128 +/- 0.425 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 299 (N): HA 4.834 4.834 4.966 -0.132 RESID 299 (N): CA 52.995 52.995 52.800 0.195 RESID 299 (N): CB 38.136 38.136 39.188 -1.052 RESID 300 (R): N 122.200 122.200 121.631 0.569 RESID 300 (R): HA 4.272 4.272 4.152 0.120 RESID 300 (R): CA 56.988 56.988 56.461 0.527 RESID 300 (R): CB 29.939 29.939 30.535 -0.596 RESID 300 (R): H 8.589 8.589 8.582 0.007 RESID 301 (R): N 120.350 120.350 117.998 2.352 RESID 301 (R): HA 4.279 4.279 4.313 -0.034 RESID 301 (R): CA 56.772 56.772 55.244 1.528 RESID 301 (R): CB 29.779 29.779 28.840 0.939 RESID 301 (R): H 8.302 8.302 7.676 0.626 RESID 302 (K): N 120.966 120.966 122.957 -1.991 RESID 302 (K): HA 4.318 4.318 4.196 0.122 RESID 302 (K): CB 31.887 31.887 32.446 -0.559 RESID 302 (K): H 8.152 8.152 8.583 -0.431 RESID 303 (S): N 115.222 115.222 115.153 0.069 RESID 303 (S): HA 4.431 4.431 4.424 0.007 RESID 303 (S): H 8.125 8.125 8.048 0.077 RESID 304 (G): N 110.587 110.587 109.937 0.650 RESID 304 (G): CA 45.526 45.526 45.748 -0.223 RESID 304 (G): H 8.420 8.420 8.254 0.166 RESID 305 (K): N 120.698 120.698 120.526 0.172 RESID 305 (K): HA 4.138 4.138 4.110 0.028 RESID 305 (K): CA 58.159 58.159 57.890 0.269 RESID 305 (K): CB 31.873 31.873 31.892 -0.019 RESID 305 (K): H 8.002 8.002 8.786 -0.784 RESID 306 (Y): N 118.055 118.055 119.130 -1.075 RESID 306 (Y): HA 5.120 5.120 4.186 0.934 RESID 306 (Y): CA 59.562 59.562 60.038 -0.477 RESID 306 (Y): CB 37.419 37.419 37.361 0.058 RESID 306 (Y): H 7.813 7.813 8.277 -0.464 RESID 307 (K): N 119.831 119.831 120.162 -0.331 RESID 307 (K): HA 4.202 4.202 3.958 0.244 RESID 307 (K): H 7.862 7.862 7.758 0.104 RESID 308 (K): N 119.822 119.822 117.081 2.741 RESID 308 (K): HA 4.105 4.105 4.280 -0.175 RESID 308 (K): CA 58.325 58.325 58.193 0.132 RESID 308 (K): CB 32.255 32.255 32.157 0.098 RESID 308 (K): H 7.873 7.873 7.552 0.321 RESID 309 (V): N 119.326 119.326 120.895 -1.569 RESID 309 (V): HA 3.792 3.792 3.621 0.171 RESID 309 (V): CB 31.392 31.392 31.636 -0.244 RESID 309 (V): H 7.662 7.662 7.329 0.333 RESID 310 (E): N 119.064 119.064 120.347 -1.283 RESID 310 (E): HA 4.136 4.136 4.091 0.045 RESID 310 (E): H 8.045 8.045 8.061 -0.016 RESID 311 (I): N 121.066 121.066 118.758 2.308 RESID 311 (I): HA 3.864 3.864 3.847 0.017 RESID 311 (I): CA 61.181 61.181 64.504 -3.322 RESID 311 (I): CB 37.369 37.369 37.178 0.191 RESID 311 (I): H 8.041 8.041 7.635 0.406 RESID 312 (K): N 120.323 120.323 118.241 2.082 RESID 312 (K): HA 4.174 4.174 4.254 -0.080 RESID 312 (K): CB 31.848 31.848 32.432 -0.584 RESID 312 (K): H 8.282 8.282 7.567 0.715 RESID 313 (E): HA 4.130 4.130 4.047 0.083 RESID 313 (E): CA 58.275 58.275 59.688 -1.413 RESID 313 (E): H 8.404 8.404 8.384 0.020 RESID 315 (G): N 113.742 113.742 106.292 7.450 RESID 315 (G): H 7.986 7.986 7.597 0.389 RESID 316 (E): N 117.775 117.775 122.500 -4.725 RESID 316 (E): HA 4.263 4.263 4.098 0.165 RESID 316 (E): CB 28.515 28.515 29.148 -0.634 RESID 316 (E): H 7.856 7.856 8.380 -0.524 RESID 317 (L): N 120.638 120.638 120.665 -0.027 RESID 317 (L): HA 4.233 4.233 4.055 0.178 RESID 317 (L): CB 41.352 41.352 42.294 -0.942 RESID 317 (L): H 7.990 7.990 7.759 0.231 RESID 318 (R): HA 4.297 4.297 4.370 -0.073 RESID 318 (R): CA 56.450 56.450 54.666 1.784 RESID 318 (R): CB 29.771 29.771 29.880 -0.109 RESID 318 (R): H 7.193 7.193 7.480 -0.287 RESID 319 (K): N 119.715 119.715 119.927 -0.212 RESID 319 (K): HA 4.279 4.279 4.074 0.205 RESID 319 (K): CA 56.498 56.498 57.112 -0.614 RESID 319 (K): CB 32.047 32.047 31.924 0.123 RESID 319 (K): H 7.777 7.777 7.780 -0.003 RESID 320 (E): N 120.805 120.805 124.403 -3.598 RESID 320 (E): HA 4.674 4.674 4.417 0.257 RESID 320 (E): CA 53.485 53.485 54.831 -1.346 RESID 320 (E): CB 28.353 28.353 30.287 -1.934 RESID 320 (E): H 8.012 8.012 8.530 -0.518 RESID 321 (P): HA 4.452 4.452 4.537 -0.085 RESID 321 (P): CA 62.986 62.986 63.623 -0.637 RESID 321 (P): CB 31.076 31.076 32.075 -0.999 RESID 322 (S): N 114.938 114.938 114.147 0.791 RESID 322 (S): HA 4.502 4.502 4.614 -0.112 RESID 322 (S): CA 57.313 57.313 56.402 0.911 RESID 322 (S): CB 63.691 63.691 65.790 -2.099 RESID 322 (S): H 7.952 7.952 7.424 0.528 N HA C CA CB H RESID 300 (R): 0.569 0.120 ----- 0.527 -0.596 0.007 RESID 301 (R): 2.352 -0.034 ----- 1.528 0.939 0.626 RESID 302 (K): -1.991 0.122 ----- ----- -0.559 -0.431 RESID 303 (S): 0.069 0.007 ----- ----- ----- 0.077 RESID 304 (G): 0.650 ----- ----- -0.223 ----- 0.166 RESID 305 (K): 0.172 0.028 ----- 0.269 -0.019 -0.784 RESID 306 (Y): -1.075 0.934 ----- -0.477 0.058 -0.464 RESID 307 (K): -0.331 0.244 ----- ----- ----- 0.104 RESID 308 (K): 2.741 -0.175 ----- 0.132 0.098 0.321 RESID 309 (V): -1.569 0.171 ----- ----- -0.244 0.333 RESID 310 (E): -1.283 0.045 ----- ----- ----- -0.016 RESID 311 (I): 2.308 0.017 ----- -3.322 0.191 0.406 RESID 312 (K): 2.082 -0.080 ----- ----- -0.584 0.715 RESID 313 (E): ----- 0.083 ----- -1.413 ----- 0.020 RESID 315 (G): 7.450 ----- ----- ----- ----- 0.389 RESID 316 (E): -4.725 0.165 ----- ----- -0.634 -0.524 RESID 317 (L): -0.027 0.178 ----- ----- -0.942 0.231 RESID 318 (R): ----- -0.073 ----- 1.784 -0.109 -0.287 RESID 319 (K): -0.212 0.205 ----- -0.614 0.123 -0.003 RESID 320 (E): -3.598 0.257 ----- -1.346 -1.934 -0.518 RESID 321 (P): ----- -0.085 ----- -0.637 -0.999 ----- RESID 322 (S): 0.791 -0.112 ----- 0.911 -2.099 0.528 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 19 Average Difference: -0.230 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 23 Average Difference: -0.106 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 14 Average Difference: 0.192 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 0.893 ppm Count: 17 Average Difference: 0.492 +/- 0.769 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 21 Average Difference: -0.043 +/- 0.413 ppm