For BMRB entry 19342: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 122.087 -2.079 RESID 299 (N): HA 4.761 4.761 4.553 0.208 RESID 299 (N): CA 56.500 56.500 54.799 1.701 RESID 299 (N): CB 41.171 41.171 38.056 3.115 RESID 299 (N): H 8.393 8.393 8.701 -0.308 RESID 300 (R): N 121.296 121.296 119.315 1.981 RESID 300 (R): HA 4.365 4.365 4.056 0.309 RESID 300 (R): CA 59.583 59.583 58.355 1.228 RESID 300 (R): H 8.131 8.131 8.324 -0.193 RESID 301 (R): N 117.866 117.866 118.059 -0.193 RESID 301 (R): HA 4.296 4.296 4.202 0.094 RESID 301 (R): CA 63.089 63.089 56.875 6.214 RESID 301 (R): CB 33.412 33.412 30.035 3.377 RESID 301 (R): H 7.871 7.871 7.725 0.146 RESID 305 (K): N 121.459 121.459 123.329 -1.870 RESID 305 (K): HA 4.117 4.117 3.956 0.161 RESID 305 (K): CA 62.171 62.171 58.414 3.756 RESID 305 (K): H 7.998 7.998 7.706 0.292 RESID 306 (Y): N 117.845 117.845 117.519 0.326 RESID 306 (Y): HA 4.412 4.412 4.226 0.186 RESID 306 (Y): CA 62.792 62.792 60.804 1.988 RESID 306 (Y): CB 40.818 40.818 37.679 3.139 RESID 306 (Y): H 7.780 7.780 7.284 0.496 RESID 307 (K): N 120.607 120.607 119.288 1.319 RESID 307 (K): HA 4.132 4.132 4.021 0.111 RESID 307 (K): CA 62.066 62.066 59.364 2.702 RESID 307 (K): CB 33.394 33.394 32.021 1.373 RESID 307 (K): H 7.819 7.819 8.557 -0.738 RESID 308 (K): N 117.577 117.577 119.180 -1.603 RESID 308 (K): HA 4.038 4.038 4.092 -0.054 RESID 308 (K): CA 62.745 62.745 59.092 3.653 RESID 308 (K): CB 33.356 33.356 32.137 1.219 RESID 308 (K): H 7.794 7.794 7.354 0.440 RESID 309 (V): N 119.426 119.426 119.605 -0.179 RESID 309 (V): HA 3.698 3.698 4.001 -0.303 RESID 309 (V): CA 69.162 69.162 66.910 2.252 RESID 309 (V): CB 34.749 34.749 31.404 3.345 RESID 309 (V): H 7.620 7.620 7.504 0.116 RESID 310 (E): N 120.337 120.337 119.979 0.358 RESID 310 (E): HA 4.290 4.290 4.051 0.239 RESID 310 (E): CA 62.540 62.540 59.608 2.932 RESID 310 (E): CB 31.174 31.174 29.743 1.431 RESID 310 (E): H 7.897 7.897 8.240 -0.343 RESID 311 (I): N 120.833 120.833 118.184 2.649 RESID 311 (I): HA 4.235 4.235 4.076 0.159 RESID 311 (I): CA 59.992 59.992 62.552 -2.560 RESID 311 (I): CB 35.179 35.179 38.412 -3.233 RESID 311 (I): H 8.071 8.071 7.360 0.711 RESID 312 (K): N 122.113 122.113 120.040 2.073 RESID 312 (K): HA 4.337 4.337 4.149 0.188 RESID 312 (K): CA 59.758 59.758 58.369 1.389 RESID 312 (K): CB 33.375 33.375 32.410 0.965 RESID 312 (K): H 8.227 8.227 8.416 -0.189 RESID 313 (E): N 120.155 120.155 119.625 0.530 RESID 313 (E): HA 4.054 4.054 4.188 -0.134 RESID 313 (E): CA 62.277 62.277 58.395 3.882 RESID 313 (E): CB 31.213 31.213 29.179 2.034 RESID 313 (E): H 7.985 7.985 8.072 -0.087 RESID 314 (L): N 124.697 124.697 119.719 4.978 RESID 314 (L): HA 4.451 4.451 4.317 0.134 RESID 314 (L): CA 57.620 57.620 56.723 0.897 RESID 314 (L): CB 45.776 45.776 40.891 4.885 RESID 314 (L): H 7.755 7.755 7.522 0.233 RESID 315 (G): N 106.124 106.124 106.202 -0.078 RESID 315 (G): CA 49.700 49.700 46.892 2.808 RESID 315 (G): H 8.174 8.174 7.898 0.276 RESID 316 (E): N 119.475 119.475 120.711 -1.236 RESID 316 (E): HA 4.109 4.109 4.181 -0.072 RESID 316 (E): CA 62.040 62.040 58.616 3.424 RESID 316 (E): H 8.479 8.479 7.552 0.927 RESID 317 (L): N 119.181 119.181 119.829 -0.648 RESID 317 (L): HA 3.804 3.804 4.366 -0.562 RESID 317 (L): CA 67.880 67.880 56.885 10.995 RESID 317 (L): CB 40.866 40.866 40.975 -0.109 RESID 317 (L): H 8.198 8.198 7.417 0.781 RESID 318 (R): HA 4.359 4.359 4.070 0.289 RESID 318 (R): CA 59.803 59.803 58.334 1.469 RESID 318 (R): H 7.293 7.293 7.670 -0.377 RESID 319 (K): N 119.759 119.759 117.590 2.169 RESID 319 (K): HA 4.319 4.319 4.116 0.203 RESID 319 (K): CA 59.591 59.591 57.334 2.257 RESID 319 (K): CB 33.360 33.360 32.752 0.608 RESID 319 (K): H 7.734 7.734 7.344 0.390 RESID 320 (E): N 120.700 120.700 115.515 5.185 RESID 320 (E): HA 4.729 4.729 4.034 0.695 RESID 320 (E): CA 56.852 56.852 56.372 0.480 RESID 320 (E): CB 31.330 31.330 28.510 2.820 RESID 320 (E): H 7.913 7.913 7.575 0.338 RESID 321 (P): HA 4.881 4.881 4.387 0.494 RESID 321 (P): CA 65.677 65.677 64.316 1.361 RESID 321 (P): CB 37.046 37.046 32.019 5.027 RESID 322 (S): N 115.108 115.108 114.374 0.734 RESID 322 (S): HA 4.535 4.535 4.462 0.073 RESID 322 (S): CA 60.882 60.882 59.761 1.121 RESID 322 (S): CB 65.094 65.094 63.747 1.347 RESID 322 (S): H 7.945 7.945 8.268 -0.323 N HA C CA CB H RESID 300 (R): 1.981 0.309 ----- 1.228 ----- -0.193 RESID 301 (R): -0.193 0.094 ----- 6.214 3.377 0.146 RESID 305 (K): -1.870 0.161 ----- 3.756 ----- 0.292 RESID 306 (Y): 0.326 0.186 ----- 1.988 3.139 0.496 RESID 307 (K): 1.319 0.111 ----- 2.702 1.373 -0.738 RESID 308 (K): -1.603 -0.054 ----- 3.653 1.219 0.440 RESID 309 (V): -0.179 -0.303 ----- 2.252 3.345 0.116 RESID 310 (E): 0.358 0.239 ----- 2.932 1.431 -0.343 RESID 311 (I): 2.649 0.159 ----- -2.560 -3.233 0.711 RESID 312 (K): 2.073 0.188 ----- 1.389 0.965 -0.189 RESID 313 (E): 0.530 -0.134 ----- 3.882 2.034 -0.087 RESID 314 (L): 4.978 0.134 ----- 0.897 4.885 0.233 RESID 315 (G): -0.078 ----- ----- 2.808 ----- 0.276 RESID 316 (E): -1.236 -0.072 ----- 3.424 ----- 0.927 RESID 317 (L): -0.648 -0.562 ----- 10.995 -0.109 0.781 RESID 318 (R): ----- 0.289 ----- 1.469 ----- -0.377 RESID 319 (K): 2.169 0.203 ----- 2.257 0.608 0.390 RESID 320 (E): 5.185 0.695 ----- 0.480 2.820 0.338 RESID 321 (P): ----- 0.494 ----- 1.361 5.027 ----- RESID 322 (S): 0.734 0.073 ----- 1.121 1.347 -0.323 DATA CS_STAT_INFO N RMS: 2.138 ppm Count: 19 Average Difference: -0.759 +/- 2.053 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 22 Average Difference: -0.135 +/- 0.258 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: 3.591 ppm Count: 21 Average Difference: -2.569 +/- 2.571 ppm DATA CS_STAT_INFO CB RMS: 2.765 ppm Count: 16 Average Difference: -1.959 +/- 2.016 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 20 Average Difference: -0.129 +/- 0.440 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 120.107 -0.099 RESID 299 (N): HA 4.761 4.761 4.535 0.226 RESID 299 (N): CA 56.500 56.500 55.191 1.309 RESID 299 (N): CB 41.171 41.171 38.823 2.348 RESID 299 (N): H 8.393 8.393 8.718 -0.325 RESID 300 (R): N 121.296 121.296 120.393 0.903 RESID 300 (R): HA 4.365 4.365 4.046 0.319 RESID 300 (R): CA 59.583 59.583 58.750 0.833 RESID 300 (R): H 8.131 8.131 8.525 -0.394 RESID 301 (R): N 117.866 117.866 117.580 0.286 RESID 301 (R): HA 4.296 4.296 4.130 0.166 RESID 301 (R): CA 63.089 63.089 57.564 5.525 RESID 301 (R): CB 33.412 33.412 30.066 3.346 RESID 301 (R): H 7.871 7.871 7.643 0.228 RESID 305 (K): N 121.459 121.459 123.411 -1.952 RESID 305 (K): HA 4.117 4.117 4.012 0.105 RESID 305 (K): CA 62.171 62.171 58.504 3.667 RESID 305 (K): H 7.998 7.998 7.706 0.292 RESID 306 (Y): N 117.845 117.845 117.532 0.313 RESID 306 (Y): HA 4.412 4.412 4.194 0.218 RESID 306 (Y): CA 62.792 62.792 61.035 1.757 RESID 306 (Y): CB 40.818 40.818 37.686 3.132 RESID 306 (Y): H 7.780 7.780 7.259 0.521 RESID 307 (K): N 120.607 120.607 118.286 2.321 RESID 307 (K): HA 4.132 4.132 4.098 0.034 RESID 307 (K): CA 62.066 62.066 58.303 3.763 RESID 307 (K): CB 33.394 33.394 31.721 1.673 RESID 307 (K): H 7.819 7.819 8.645 -0.826 RESID 308 (K): N 117.577 117.577 119.075 -1.498 RESID 308 (K): HA 4.038 4.038 4.187 -0.149 RESID 308 (K): CA 62.745 62.745 58.276 4.468 RESID 308 (K): CB 33.356 33.356 32.230 1.126 RESID 308 (K): H 7.794 7.794 7.515 0.279 RESID 309 (V): N 119.426 119.426 119.894 -0.468 RESID 309 (V): HA 3.698 3.698 3.772 -0.074 RESID 309 (V): CA 69.162 69.162 65.887 3.275 RESID 309 (V): CB 34.749 34.749 30.770 3.979 RESID 309 (V): H 7.620 7.620 7.649 -0.029 RESID 310 (E): N 120.337 120.337 120.466 -0.129 RESID 310 (E): HA 4.290 4.290 4.069 0.221 RESID 310 (E): CA 62.540 62.540 59.886 2.654 RESID 310 (E): CB 31.174 31.174 29.712 1.462 RESID 310 (E): H 7.897 7.897 8.462 -0.565 RESID 311 (I): N 120.833 120.833 117.718 3.115 RESID 311 (I): HA 4.235 4.235 4.088 0.147 RESID 311 (I): CA 59.992 59.992 61.733 -1.741 RESID 311 (I): CB 35.179 35.179 37.349 -2.170 RESID 311 (I): H 8.071 8.071 7.446 0.625 RESID 312 (K): N 122.113 122.113 122.199 -0.086 RESID 312 (K): HA 4.337 4.337 4.026 0.311 RESID 312 (K): CA 59.758 59.758 59.075 0.683 RESID 312 (K): CB 33.375 33.375 32.176 1.199 RESID 312 (K): H 8.227 8.227 7.756 0.471 RESID 313 (E): N 120.155 120.155 117.989 2.166 RESID 313 (E): HA 4.054 4.054 4.111 -0.057 RESID 313 (E): CA 62.277 62.277 58.731 3.546 RESID 313 (E): CB 31.213 31.213 29.506 1.707 RESID 313 (E): H 7.985 7.985 8.397 -0.412 RESID 314 (L): N 124.697 124.697 120.173 4.524 RESID 314 (L): HA 4.451 4.451 4.200 0.251 RESID 314 (L): CA 57.620 57.620 57.216 0.404 RESID 314 (L): CB 45.776 45.776 41.819 3.957 RESID 314 (L): H 7.755 7.755 7.456 0.299 RESID 315 (G): N 106.124 106.124 105.273 0.851 RESID 315 (G): CA 49.700 49.700 46.973 2.727 RESID 315 (G): H 8.174 8.174 7.865 0.309 RESID 316 (E): N 119.475 119.475 121.303 -1.828 RESID 316 (E): HA 4.109 4.109 4.131 -0.022 RESID 316 (E): CA 62.040 62.040 58.915 3.125 RESID 316 (E): H 8.479 8.479 7.682 0.797 RESID 317 (L): N 119.181 119.181 120.192 -1.011 RESID 317 (L): HA 3.804 3.804 4.429 -0.625 RESID 317 (L): CA 67.880 67.880 57.587 10.293 RESID 317 (L): CB 40.866 40.866 41.645 -0.779 RESID 317 (L): H 8.198 8.198 7.452 0.746 RESID 318 (R): HA 4.359 4.359 4.118 0.241 RESID 318 (R): CA 59.803 59.803 57.367 2.436 RESID 318 (R): H 7.293 7.293 7.832 -0.539 RESID 319 (K): N 119.759 119.759 118.006 1.753 RESID 319 (K): HA 4.319 4.319 4.104 0.215 RESID 319 (K): CA 59.591 59.591 57.408 2.183 RESID 319 (K): CB 33.360 33.360 32.711 0.649 RESID 319 (K): H 7.734 7.734 7.322 0.412 RESID 320 (E): N 120.700 120.700 115.537 5.163 RESID 320 (E): HA 4.729 4.729 4.095 0.634 RESID 320 (E): CA 56.852 56.852 56.408 0.444 RESID 320 (E): CB 31.330 31.330 28.403 2.927 RESID 320 (E): H 7.913 7.913 7.659 0.254 RESID 321 (P): HA 4.881 4.881 4.352 0.529 RESID 321 (P): CA 65.677 65.677 64.412 1.265 RESID 321 (P): CB 37.046 37.046 31.712 5.334 RESID 322 (S): N 115.108 115.108 114.144 0.964 RESID 322 (S): HA 4.535 4.535 4.462 0.073 RESID 322 (S): CA 60.882 60.882 59.778 1.104 RESID 322 (S): CB 65.094 65.094 63.756 1.338 RESID 322 (S): H 7.945 7.945 8.283 -0.338 N HA C CA CB H RESID 300 (R): 0.903 0.319 ----- 0.833 ----- -0.394 RESID 301 (R): 0.286 0.166 ----- 5.525 3.346 0.228 RESID 305 (K): -1.952 0.105 ----- 3.667 ----- 0.292 RESID 306 (Y): 0.313 0.218 ----- 1.757 3.132 0.521 RESID 307 (K): 2.321 0.034 ----- 3.763 1.673 -0.826 RESID 308 (K): -1.498 -0.149 ----- 4.468 1.126 0.279 RESID 309 (V): -0.468 -0.074 ----- 3.275 3.979 -0.029 RESID 310 (E): -0.129 0.221 ----- 2.654 1.462 -0.565 RESID 311 (I): 3.115 0.147 ----- -1.741 -2.170 0.625 RESID 312 (K): -0.086 0.311 ----- 0.683 1.199 0.471 RESID 313 (E): 2.166 -0.057 ----- 3.546 1.707 -0.412 RESID 314 (L): 4.524 0.251 ----- 0.404 3.957 0.299 RESID 315 (G): 0.851 ----- ----- 2.727 ----- 0.309 RESID 316 (E): -1.828 -0.022 ----- 3.125 ----- 0.797 RESID 317 (L): -1.011 -0.625 ----- 10.293 -0.779 0.746 RESID 318 (R): ----- 0.241 ----- 2.436 ----- -0.539 RESID 319 (K): 1.753 0.215 ----- 2.183 0.649 0.412 RESID 320 (E): 5.163 0.634 ----- 0.444 2.927 0.254 RESID 321 (P): ----- 0.529 ----- 1.265 5.334 ----- RESID 322 (S): 0.964 0.073 ----- 1.104 1.338 -0.338 DATA CS_STAT_INFO N RMS: 2.094 ppm Count: 19 Average Difference: -0.805 +/- 1.986 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 22 Average Difference: -0.152 +/- 0.253 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: 3.481 ppm Count: 21 Average Difference: -2.558 +/- 2.419 ppm DATA CS_STAT_INFO CB RMS: 2.659 ppm Count: 16 Average Difference: -1.952 +/- 1.865 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 20 Average Difference: -0.090 +/- 0.480 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 122.731 -2.723 RESID 299 (N): HA 4.761 4.761 4.537 0.224 RESID 299 (N): CA 56.500 56.500 54.494 2.006 RESID 299 (N): CB 41.171 41.171 38.838 2.333 RESID 299 (N): H 8.393 8.393 8.672 -0.279 RESID 300 (R): N 121.296 121.296 119.574 1.722 RESID 300 (R): HA 4.365 4.365 3.990 0.375 RESID 300 (R): CA 59.583 59.583 58.521 1.062 RESID 300 (R): H 8.131 8.131 8.317 -0.186 RESID 301 (R): N 117.866 117.866 118.559 -0.693 RESID 301 (R): HA 4.296 4.296 4.057 0.239 RESID 301 (R): CA 63.089 63.089 58.277 4.812 RESID 301 (R): CB 33.412 33.412 30.240 3.172 RESID 301 (R): H 7.871 7.871 7.917 -0.046 RESID 305 (K): N 121.459 121.459 123.605 -2.146 RESID 305 (K): HA 4.117 4.117 4.016 0.101 RESID 305 (K): CA 62.171 62.171 57.682 4.489 RESID 305 (K): H 7.998 7.998 7.719 0.279 RESID 306 (Y): N 117.845 117.845 117.782 0.063 RESID 306 (Y): HA 4.412 4.412 4.193 0.219 RESID 306 (Y): CA 62.792 62.792 61.497 1.295 RESID 306 (Y): CB 40.818 40.818 37.710 3.108 RESID 306 (Y): H 7.780 7.780 7.448 0.332 RESID 307 (K): N 120.607 120.607 118.327 2.280 RESID 307 (K): HA 4.132 4.132 4.054 0.078 RESID 307 (K): CA 62.066 62.066 59.271 2.795 RESID 307 (K): CB 33.394 33.394 31.896 1.498 RESID 307 (K): H 7.819 7.819 8.705 -0.886 RESID 308 (K): N 117.577 117.577 118.818 -1.241 RESID 308 (K): HA 4.038 4.038 4.171 -0.133 RESID 308 (K): CA 62.745 62.745 58.696 4.049 RESID 308 (K): CB 33.356 33.356 32.108 1.248 RESID 308 (K): H 7.794 7.794 7.438 0.356 RESID 309 (V): N 119.426 119.426 120.214 -0.788 RESID 309 (V): HA 3.698 3.698 3.716 -0.018 RESID 309 (V): CA 69.162 69.162 66.088 3.074 RESID 309 (V): CB 34.749 34.749 31.712 3.037 RESID 309 (V): H 7.620 7.620 7.348 0.272 RESID 310 (E): N 120.337 120.337 120.645 -0.308 RESID 310 (E): HA 4.290 4.290 4.033 0.257 RESID 310 (E): CA 62.540 62.540 59.701 2.839 RESID 310 (E): CB 31.174 31.174 29.779 1.395 RESID 310 (E): H 7.897 7.897 8.345 -0.448 RESID 311 (I): N 120.833 120.833 118.195 2.638 RESID 311 (I): HA 4.235 4.235 3.957 0.278 RESID 311 (I): CA 59.992 59.992 63.129 -3.137 RESID 311 (I): CB 35.179 35.179 37.236 -2.057 RESID 311 (I): H 8.071 8.071 7.206 0.865 RESID 312 (K): N 122.113 122.113 121.291 0.822 RESID 312 (K): HA 4.337 4.337 3.996 0.341 RESID 312 (K): CA 59.758 59.758 60.164 -0.407 RESID 312 (K): CB 33.375 33.375 32.465 0.909 RESID 312 (K): H 8.227 8.227 7.739 0.488 RESID 313 (E): N 120.155 120.155 118.760 1.395 RESID 313 (E): HA 4.054 4.054 4.011 0.043 RESID 313 (E): CA 62.277 62.277 59.356 2.921 RESID 313 (E): CB 31.213 31.213 29.627 1.586 RESID 313 (E): H 7.985 7.985 8.560 -0.575 RESID 314 (L): N 124.697 124.697 119.709 4.988 RESID 314 (L): HA 4.451 4.451 4.198 0.253 RESID 314 (L): CA 57.620 57.620 56.915 0.705 RESID 314 (L): CB 45.776 45.776 41.949 3.827 RESID 314 (L): H 7.755 7.755 7.355 0.400 RESID 315 (G): N 106.124 106.124 106.574 -0.450 RESID 315 (G): CA 49.700 49.700 46.919 2.781 RESID 315 (G): H 8.174 8.174 7.810 0.364 RESID 316 (E): N 119.475 119.475 120.928 -1.453 RESID 316 (E): HA 4.109 4.109 4.136 -0.027 RESID 316 (E): CA 62.040 62.040 58.982 3.058 RESID 316 (E): H 8.479 8.479 7.927 0.552 RESID 317 (L): N 119.181 119.181 118.208 0.973 RESID 317 (L): HA 3.804 3.804 4.245 -0.441 RESID 317 (L): CA 67.880 67.880 56.811 11.069 RESID 317 (L): CB 40.866 40.866 42.034 -1.168 RESID 317 (L): H 8.198 8.198 7.463 0.735 RESID 318 (R): HA 4.359 4.359 4.110 0.249 RESID 318 (R): CA 59.803 59.803 58.046 1.757 RESID 318 (R): H 7.293 7.293 7.333 -0.040 RESID 319 (K): N 119.759 119.759 118.003 1.756 RESID 319 (K): HA 4.319 4.319 4.200 0.119 RESID 319 (K): CA 59.591 59.591 56.773 2.817 RESID 319 (K): CB 33.360 33.360 32.734 0.626 RESID 319 (K): H 7.734 7.734 8.015 -0.281 RESID 320 (E): N 120.700 120.700 116.117 4.583 RESID 320 (E): HA 4.729 4.729 4.041 0.688 RESID 320 (E): CA 56.852 56.852 56.733 0.119 RESID 320 (E): CB 31.330 31.330 28.261 3.069 RESID 320 (E): H 7.913 7.913 7.549 0.364 RESID 321 (P): HA 4.881 4.881 4.428 0.453 RESID 321 (P): CA 65.677 65.677 64.463 1.214 RESID 321 (P): CB 37.046 37.046 31.885 5.161 RESID 322 (S): N 115.108 115.108 114.824 0.284 RESID 322 (S): HA 4.535 4.535 4.492 0.043 RESID 322 (S): CA 60.882 60.882 59.845 1.037 RESID 322 (S): CB 65.094 65.094 63.576 1.518 RESID 322 (S): H 7.945 7.945 8.208 -0.263 N HA C CA CB H RESID 300 (R): 1.722 0.375 ----- 1.062 ----- -0.186 RESID 301 (R): -0.693 0.239 ----- 4.812 3.172 -0.046 RESID 305 (K): -2.146 0.101 ----- 4.489 ----- 0.279 RESID 306 (Y): 0.063 0.219 ----- 1.295 3.108 0.332 RESID 307 (K): 2.280 0.078 ----- 2.795 1.498 -0.886 RESID 308 (K): -1.241 -0.133 ----- 4.049 1.248 0.356 RESID 309 (V): -0.788 -0.018 ----- 3.074 3.037 0.272 RESID 310 (E): -0.308 0.257 ----- 2.839 1.395 -0.448 RESID 311 (I): 2.638 0.278 ----- -3.137 -2.057 0.865 RESID 312 (K): 0.822 0.341 ----- -0.407 0.909 0.488 RESID 313 (E): 1.395 0.043 ----- 2.921 1.586 -0.575 RESID 314 (L): 4.988 0.253 ----- 0.705 3.827 0.400 RESID 315 (G): -0.450 ----- ----- 2.781 ----- 0.364 RESID 316 (E): -1.453 -0.027 ----- 3.058 ----- 0.552 RESID 317 (L): 0.973 -0.441 ----- 11.069 -1.168 0.735 RESID 318 (R): ----- 0.249 ----- 1.757 ----- -0.040 RESID 319 (K): 1.756 0.119 ----- 2.817 0.626 -0.281 RESID 320 (E): 4.583 0.688 ----- 0.119 3.069 0.364 RESID 321 (P): ----- 0.453 ----- 1.214 5.161 ----- RESID 322 (S): 0.284 0.043 ----- 1.037 1.518 -0.263 DATA CS_STAT_INFO N RMS: 2.113 ppm Count: 19 Average Difference: -0.616 +/- 2.076 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 22 Average Difference: -0.184 +/- 0.230 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: 3.546 ppm Count: 21 Average Difference: -2.398 +/- 2.677 ppm DATA CS_STAT_INFO CB RMS: 2.531 ppm Count: 16 Average Difference: -1.829 +/- 1.806 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 20 Average Difference: -0.100 +/- 0.460 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 123.284 -3.276 RESID 299 (N): HA 4.761 4.761 4.691 0.070 RESID 299 (N): CA 56.500 56.500 54.327 2.174 RESID 299 (N): CB 41.171 41.171 38.590 2.581 RESID 299 (N): H 8.393 8.393 8.853 -0.460 RESID 300 (R): N 121.296 121.296 120.381 0.915 RESID 300 (R): HA 4.365 4.365 4.028 0.337 RESID 300 (R): CA 59.583 59.583 58.719 0.863 RESID 300 (R): H 8.131 8.131 8.420 -0.289 RESID 301 (R): N 117.866 117.866 118.561 -0.695 RESID 301 (R): HA 4.296 4.296 4.193 0.103 RESID 301 (R): CA 63.089 63.089 57.312 5.777 RESID 301 (R): CB 33.412 33.412 30.356 3.056 RESID 301 (R): H 7.871 7.871 7.740 0.131 RESID 305 (K): N 121.459 121.459 123.393 -1.934 RESID 305 (K): HA 4.117 4.117 4.016 0.101 RESID 305 (K): CA 62.171 62.171 58.550 3.621 RESID 305 (K): H 7.998 7.998 7.714 0.284 RESID 306 (Y): N 117.845 117.845 117.527 0.318 RESID 306 (Y): HA 4.412 4.412 4.200 0.212 RESID 306 (Y): CA 62.792 62.792 60.949 1.843 RESID 306 (Y): CB 40.818 40.818 37.634 3.184 RESID 306 (Y): H 7.780 7.780 7.396 0.384 RESID 307 (K): N 120.607 120.607 118.939 1.668 RESID 307 (K): HA 4.132 4.132 4.055 0.077 RESID 307 (K): CA 62.066 62.066 59.157 2.909 RESID 307 (K): CB 33.394 33.394 31.876 1.518 RESID 307 (K): H 7.819 7.819 8.672 -0.853 RESID 308 (K): N 117.577 117.577 118.407 -0.830 RESID 308 (K): HA 4.038 4.038 4.179 -0.141 RESID 308 (K): CA 62.745 62.745 58.151 4.594 RESID 308 (K): CB 33.356 33.356 32.204 1.152 RESID 308 (K): H 7.794 7.794 7.538 0.256 RESID 309 (V): N 119.426 119.426 120.222 -0.796 RESID 309 (V): HA 3.698 3.698 3.711 -0.013 RESID 309 (V): CA 69.162 69.162 66.129 3.033 RESID 309 (V): CB 34.749 34.749 31.351 3.398 RESID 309 (V): H 7.620 7.620 7.648 -0.028 RESID 310 (E): N 120.337 120.337 120.938 -0.601 RESID 310 (E): HA 4.290 4.290 4.027 0.263 RESID 310 (E): CA 62.540 62.540 60.202 2.338 RESID 310 (E): CB 31.174 31.174 29.703 1.471 RESID 310 (E): H 7.897 7.897 8.508 -0.611 RESID 311 (I): N 120.833 120.833 118.119 2.714 RESID 311 (I): HA 4.235 4.235 3.919 0.316 RESID 311 (I): CA 59.992 59.992 63.626 -3.634 RESID 311 (I): CB 35.179 35.179 37.045 -1.866 RESID 311 (I): H 8.071 8.071 7.334 0.737 RESID 312 (K): N 122.113 122.113 120.134 1.979 RESID 312 (K): HA 4.337 4.337 4.088 0.249 RESID 312 (K): CA 59.758 59.758 58.801 0.957 RESID 312 (K): CB 33.375 33.375 32.075 1.300 RESID 312 (K): H 8.227 8.227 7.332 0.895 RESID 313 (E): N 120.155 120.155 119.399 0.756 RESID 313 (E): HA 4.054 4.054 4.055 -0.001 RESID 313 (E): CA 62.277 62.277 59.178 3.099 RESID 313 (E): CB 31.213 31.213 29.321 1.892 RESID 313 (E): H 7.985 7.985 8.643 -0.658 RESID 314 (L): N 124.697 124.697 119.516 5.181 RESID 314 (L): HA 4.451 4.451 4.230 0.221 RESID 314 (L): CA 57.620 57.620 57.190 0.430 RESID 314 (L): CB 45.776 45.776 41.788 3.988 RESID 314 (L): H 7.755 7.755 7.527 0.228 RESID 315 (G): N 106.124 106.124 106.578 -0.454 RESID 315 (G): CA 49.700 49.700 46.981 2.719 RESID 315 (G): H 8.174 8.174 7.575 0.599 RESID 316 (E): N 119.475 119.475 121.983 -2.508 RESID 316 (E): HA 4.109 4.109 4.121 -0.012 RESID 316 (E): CA 62.040 62.040 59.081 2.959 RESID 316 (E): H 8.479 8.479 7.889 0.590 RESID 317 (L): N 119.181 119.181 118.897 0.284 RESID 317 (L): HA 3.804 3.804 4.474 -0.670 RESID 317 (L): CA 67.880 67.880 56.565 11.315 RESID 317 (L): CB 40.866 40.866 41.694 -0.828 RESID 317 (L): H 8.198 8.198 7.419 0.779 RESID 318 (R): HA 4.359 4.359 4.165 0.194 RESID 318 (R): CA 59.803 59.803 57.770 2.033 RESID 318 (R): H 7.293 7.293 8.083 -0.790 RESID 319 (K): N 119.759 119.759 118.056 1.703 RESID 319 (K): HA 4.319 4.319 4.096 0.223 RESID 319 (K): CA 59.591 59.591 57.382 2.209 RESID 319 (K): CB 33.360 33.360 32.681 0.679 RESID 319 (K): H 7.734 7.734 7.318 0.416 RESID 320 (E): N 120.700 120.700 115.486 5.214 RESID 320 (E): HA 4.729 4.729 4.046 0.683 RESID 320 (E): CA 56.852 56.852 56.384 0.468 RESID 320 (E): CB 31.330 31.330 28.509 2.821 RESID 320 (E): H 7.913 7.913 7.643 0.270 RESID 321 (P): HA 4.881 4.881 4.390 0.491 RESID 321 (P): CA 65.677 65.677 64.425 1.252 RESID 321 (P): CB 37.046 37.046 31.811 5.235 RESID 322 (S): N 115.108 115.108 113.557 1.551 RESID 322 (S): HA 4.535 4.535 4.532 0.003 RESID 322 (S): CA 60.882 60.882 59.910 0.972 RESID 322 (S): CB 65.094 65.094 63.724 1.370 RESID 322 (S): H 7.945 7.945 8.112 -0.167 N HA C CA CB H RESID 300 (R): 0.915 0.337 ----- 0.863 ----- -0.289 RESID 301 (R): -0.695 0.103 ----- 5.777 3.056 0.131 RESID 305 (K): -1.934 0.101 ----- 3.621 ----- 0.284 RESID 306 (Y): 0.318 0.212 ----- 1.843 3.184 0.384 RESID 307 (K): 1.668 0.077 ----- 2.909 1.518 -0.853 RESID 308 (K): -0.830 -0.141 ----- 4.594 1.152 0.256 RESID 309 (V): -0.796 -0.013 ----- 3.033 3.398 -0.028 RESID 310 (E): -0.601 0.263 ----- 2.338 1.471 -0.611 RESID 311 (I): 2.714 0.316 ----- -3.634 -1.866 0.737 RESID 312 (K): 1.979 0.249 ----- 0.957 1.300 0.895 RESID 313 (E): 0.756 -0.001 ----- 3.099 1.892 -0.658 RESID 314 (L): 5.181 0.221 ----- 0.430 3.988 0.228 RESID 315 (G): -0.454 ----- ----- 2.719 ----- 0.599 RESID 316 (E): -2.508 -0.012 ----- 2.959 ----- 0.590 RESID 317 (L): 0.284 -0.670 ----- 11.315 -0.828 0.779 RESID 318 (R): ----- 0.194 ----- 2.033 ----- -0.790 RESID 319 (K): 1.703 0.223 ----- 2.209 0.679 0.416 RESID 320 (E): 5.214 0.683 ----- 0.468 2.821 0.270 RESID 321 (P): ----- 0.491 ----- 1.252 5.235 ----- RESID 322 (S): 1.551 0.003 ----- 0.972 1.370 -0.167 DATA CS_STAT_INFO N RMS: 2.273 ppm Count: 19 Average Difference: -0.589 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 22 Average Difference: -0.149 +/- 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: 3.648 ppm Count: 21 Average Difference: -2.473 +/- 2.748 ppm DATA CS_STAT_INFO CB RMS: 2.580 ppm Count: 16 Average Difference: -1.934 +/- 1.764 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 20 Average Difference: -0.086 +/- 0.543 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 123.136 -3.128 RESID 299 (N): HA 4.761 4.761 4.578 0.183 RESID 299 (N): CA 56.500 56.500 54.213 2.287 RESID 299 (N): CB 41.171 41.171 38.548 2.623 RESID 299 (N): H 8.393 8.393 8.867 -0.474 RESID 300 (R): N 121.296 121.296 120.924 0.372 RESID 300 (R): HA 4.365 4.365 4.049 0.316 RESID 300 (R): CA 59.583 59.583 58.721 0.862 RESID 300 (R): H 8.131 8.131 8.510 -0.379 RESID 301 (R): N 117.866 117.866 117.472 0.394 RESID 301 (R): HA 4.296 4.296 4.178 0.118 RESID 301 (R): CA 63.089 63.089 56.814 6.275 RESID 301 (R): CB 33.412 33.412 30.003 3.409 RESID 301 (R): H 7.871 7.871 7.718 0.153 RESID 305 (K): N 121.459 121.459 123.464 -2.005 RESID 305 (K): HA 4.117 4.117 3.953 0.165 RESID 305 (K): CA 62.171 62.171 58.671 3.500 RESID 305 (K): H 7.998 7.998 7.548 0.450 RESID 306 (Y): N 117.845 117.845 117.351 0.494 RESID 306 (Y): HA 4.412 4.412 4.191 0.221 RESID 306 (Y): CA 62.792 62.792 61.084 1.708 RESID 306 (Y): CB 40.818 40.818 37.644 3.174 RESID 306 (Y): H 7.780 7.780 7.244 0.536 RESID 307 (K): N 120.607 120.607 118.162 2.445 RESID 307 (K): HA 4.132 4.132 4.067 0.065 RESID 307 (K): CA 62.066 62.066 59.165 2.901 RESID 307 (K): CB 33.394 33.394 31.799 1.595 RESID 307 (K): H 7.819 7.819 8.635 -0.816 RESID 308 (K): N 117.577 117.577 118.609 -1.032 RESID 308 (K): HA 4.038 4.038 4.159 -0.121 RESID 308 (K): CA 62.745 62.745 58.361 4.383 RESID 308 (K): CB 33.356 33.356 32.344 1.012 RESID 308 (K): H 7.794 7.794 7.463 0.331 RESID 309 (V): N 119.426 119.426 120.934 -1.508 RESID 309 (V): HA 3.698 3.698 3.605 0.093 RESID 309 (V): CA 69.162 69.162 66.584 2.578 RESID 309 (V): CB 34.749 34.749 31.660 3.089 RESID 309 (V): H 7.620 7.620 8.011 -0.391 RESID 310 (E): N 120.337 120.337 120.700 -0.363 RESID 310 (E): HA 4.290 4.290 4.030 0.260 RESID 310 (E): CA 62.540 62.540 59.932 2.607 RESID 310 (E): CB 31.174 31.174 29.653 1.521 RESID 310 (E): H 7.897 7.897 8.422 -0.525 RESID 311 (I): N 120.833 120.833 117.245 3.588 RESID 311 (I): HA 4.235 4.235 4.023 0.212 RESID 311 (I): CA 59.992 59.992 62.606 -2.614 RESID 311 (I): CB 35.179 35.179 37.288 -2.109 RESID 311 (I): H 8.071 8.071 7.559 0.512 RESID 312 (K): N 122.113 122.113 120.924 1.189 RESID 312 (K): HA 4.337 4.337 4.150 0.187 RESID 312 (K): CA 59.758 59.758 58.533 1.225 RESID 312 (K): CB 33.375 33.375 32.227 1.148 RESID 312 (K): H 8.227 8.227 7.749 0.478 RESID 313 (E): N 120.155 120.155 119.281 0.874 RESID 313 (E): HA 4.054 4.054 4.078 -0.024 RESID 313 (E): CA 62.277 62.277 58.972 3.305 RESID 313 (E): CB 31.213 31.213 29.401 1.812 RESID 313 (E): H 7.985 7.985 8.490 -0.505 RESID 314 (L): N 124.697 124.697 119.978 4.719 RESID 314 (L): HA 4.451 4.451 4.188 0.263 RESID 314 (L): CA 57.620 57.620 57.338 0.282 RESID 314 (L): CB 45.776 45.776 41.806 3.970 RESID 314 (L): H 7.755 7.755 7.505 0.250 RESID 315 (G): N 106.124 106.124 105.016 1.108 RESID 315 (G): CA 49.700 49.700 46.743 2.957 RESID 315 (G): H 8.174 8.174 7.519 0.654 RESID 316 (E): N 119.475 119.475 121.149 -1.674 RESID 316 (E): HA 4.109 4.109 4.175 -0.066 RESID 316 (E): CA 62.040 62.040 59.152 2.888 RESID 316 (E): H 8.479 8.479 7.590 0.889 RESID 317 (L): N 119.181 119.181 119.786 -0.605 RESID 317 (L): HA 3.804 3.804 4.405 -0.601 RESID 317 (L): CA 67.880 67.880 56.939 10.941 RESID 317 (L): CB 40.866 40.866 41.040 -0.174 RESID 317 (L): H 8.198 8.198 7.622 0.576 RESID 318 (R): HA 4.359 4.359 4.076 0.283 RESID 318 (R): CA 59.803 59.803 58.517 1.286 RESID 318 (R): H 7.293 7.293 8.072 -0.779 RESID 319 (K): N 119.759 119.759 117.661 2.098 RESID 319 (K): HA 4.319 4.319 4.118 0.201 RESID 319 (K): CA 59.591 59.591 57.363 2.228 RESID 319 (K): CB 33.360 33.360 32.822 0.538 RESID 319 (K): H 7.734 7.734 7.366 0.368 RESID 320 (E): N 120.700 120.700 115.595 5.105 RESID 320 (E): HA 4.729 4.729 4.042 0.687 RESID 320 (E): CA 56.852 56.852 56.461 0.391 RESID 320 (E): CB 31.330 31.330 28.439 2.891 RESID 320 (E): H 7.913 7.913 7.702 0.211 RESID 321 (P): HA 4.881 4.881 4.389 0.492 RESID 321 (P): CA 65.677 65.677 64.409 1.268 RESID 321 (P): CB 37.046 37.046 31.764 5.282 RESID 322 (S): N 115.108 115.108 113.512 1.596 RESID 322 (S): HA 4.535 4.535 4.556 -0.021 RESID 322 (S): CA 60.882 60.882 60.002 0.880 RESID 322 (S): CB 65.094 65.094 63.786 1.308 RESID 322 (S): H 7.945 7.945 8.149 -0.204 N HA C CA CB H RESID 300 (R): 0.372 0.316 ----- 0.862 ----- -0.379 RESID 301 (R): 0.394 0.118 ----- 6.275 3.409 0.153 RESID 305 (K): -2.005 0.165 ----- 3.500 ----- 0.450 RESID 306 (Y): 0.494 0.221 ----- 1.708 3.174 0.536 RESID 307 (K): 2.445 0.065 ----- 2.901 1.595 -0.816 RESID 308 (K): -1.032 -0.121 ----- 4.383 1.012 0.331 RESID 309 (V): -1.508 0.093 ----- 2.578 3.089 -0.391 RESID 310 (E): -0.363 0.260 ----- 2.607 1.521 -0.525 RESID 311 (I): 3.588 0.212 ----- -2.614 -2.109 0.512 RESID 312 (K): 1.189 0.187 ----- 1.225 1.148 0.478 RESID 313 (E): 0.874 -0.024 ----- 3.305 1.812 -0.505 RESID 314 (L): 4.719 0.263 ----- 0.282 3.970 0.250 RESID 315 (G): 1.108 ----- ----- 2.957 ----- 0.654 RESID 316 (E): -1.674 -0.066 ----- 2.888 ----- 0.889 RESID 317 (L): -0.605 -0.601 ----- 10.941 -0.174 0.576 RESID 318 (R): ----- 0.283 ----- 1.286 ----- -0.779 RESID 319 (K): 2.098 0.201 ----- 2.228 0.538 0.368 RESID 320 (E): 5.105 0.687 ----- 0.391 2.891 0.211 RESID 321 (P): ----- 0.492 ----- 1.268 5.282 ----- RESID 322 (S): 1.596 -0.021 ----- 0.880 1.308 -0.204 DATA CS_STAT_INFO N RMS: 2.277 ppm Count: 19 Average Difference: -0.719 +/- 2.220 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 22 Average Difference: -0.165 +/- 0.251 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: 3.565 ppm Count: 21 Average Difference: -2.483 +/- 2.621 ppm DATA CS_STAT_INFO CB RMS: 2.587 ppm Count: 16 Average Difference: -1.943 +/- 1.764 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 20 Average Difference: -0.067 +/- 0.522 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 120.715 -0.707 RESID 299 (N): HA 4.761 4.761 4.678 0.083 RESID 299 (N): CA 56.500 56.500 54.307 2.193 RESID 299 (N): CB 41.171 41.171 38.524 2.647 RESID 299 (N): H 8.393 8.393 8.820 -0.427 RESID 300 (R): N 121.296 121.296 120.755 0.541 RESID 300 (R): HA 4.365 4.365 4.014 0.351 RESID 300 (R): CA 59.583 59.583 58.819 0.764 RESID 300 (R): H 8.131 8.131 8.504 -0.373 RESID 301 (R): N 117.866 117.866 118.151 -0.285 RESID 301 (R): HA 4.296 4.296 4.148 0.148 RESID 301 (R): CA 63.089 63.089 57.095 5.994 RESID 301 (R): CB 33.412 33.412 29.989 3.423 RESID 301 (R): H 7.871 7.871 7.667 0.204 RESID 305 (K): N 121.459 121.459 123.570 -2.111 RESID 305 (K): HA 4.117 4.117 3.996 0.121 RESID 305 (K): CA 62.171 62.171 58.665 3.506 RESID 305 (K): H 7.998 7.998 7.662 0.336 RESID 306 (Y): N 117.845 117.845 118.062 -0.217 RESID 306 (Y): HA 4.412 4.412 4.171 0.241 RESID 306 (Y): CA 62.792 62.792 61.397 1.395 RESID 306 (Y): CB 40.818 40.818 37.659 3.159 RESID 306 (Y): H 7.780 7.780 7.333 0.447 RESID 307 (K): N 120.607 120.607 118.056 2.551 RESID 307 (K): HA 4.132 4.132 4.091 0.041 RESID 307 (K): CA 62.066 62.066 58.253 3.813 RESID 307 (K): CB 33.394 33.394 31.801 1.593 RESID 307 (K): H 7.819 7.819 8.580 -0.761 RESID 308 (K): N 117.577 117.577 119.766 -2.189 RESID 308 (K): HA 4.038 4.038 4.194 -0.156 RESID 308 (K): CA 62.745 62.745 58.172 4.573 RESID 308 (K): CB 33.356 33.356 32.134 1.222 RESID 308 (K): H 7.794 7.794 7.434 0.360 RESID 309 (V): N 119.426 119.426 120.176 -0.750 RESID 309 (V): HA 3.698 3.698 3.617 0.081 RESID 309 (V): CA 69.162 69.162 66.562 2.600 RESID 309 (V): CB 34.749 34.749 31.681 3.068 RESID 309 (V): H 7.620 7.620 8.058 -0.438 RESID 310 (E): N 120.337 120.337 120.606 -0.269 RESID 310 (E): HA 4.290 4.290 4.051 0.239 RESID 310 (E): CA 62.540 62.540 59.913 2.627 RESID 310 (E): CB 31.174 31.174 29.628 1.546 RESID 310 (E): H 7.897 7.897 8.414 -0.517 RESID 311 (I): N 120.833 120.833 118.103 2.730 RESID 311 (I): HA 4.235 4.235 3.922 0.313 RESID 311 (I): CA 59.992 59.992 62.913 -2.921 RESID 311 (I): CB 35.179 35.179 37.195 -2.016 RESID 311 (I): H 8.071 8.071 7.507 0.564 RESID 312 (K): N 122.113 122.113 120.380 1.733 RESID 312 (K): HA 4.337 4.337 4.119 0.218 RESID 312 (K): CA 59.758 59.758 58.875 0.883 RESID 312 (K): CB 33.375 33.375 32.295 1.080 RESID 312 (K): H 8.227 8.227 7.667 0.560 RESID 313 (E): N 120.155 120.155 119.273 0.882 RESID 313 (E): HA 4.054 4.054 4.074 -0.020 RESID 313 (E): CA 62.277 62.277 59.532 2.745 RESID 313 (E): CB 31.213 31.213 29.592 1.621 RESID 313 (E): H 7.985 7.985 8.481 -0.496 RESID 314 (L): N 124.697 124.697 117.960 6.737 RESID 314 (L): HA 4.451 4.451 4.260 0.191 RESID 314 (L): CA 57.620 57.620 56.639 0.981 RESID 314 (L): CB 45.776 45.776 41.630 4.146 RESID 314 (L): H 7.755 7.755 7.460 0.295 RESID 315 (G): N 106.124 106.124 107.552 -1.428 RESID 315 (G): CA 49.700 49.700 46.489 3.211 RESID 315 (G): H 8.174 8.174 7.563 0.611 RESID 316 (E): N 119.475 119.475 122.100 -2.625 RESID 316 (E): HA 4.109 4.109 4.141 -0.032 RESID 316 (E): CA 62.040 62.040 59.168 2.872 RESID 316 (E): H 8.479 8.479 8.097 0.382 RESID 317 (L): N 119.181 119.181 118.193 0.988 RESID 317 (L): HA 3.804 3.804 4.196 -0.392 RESID 317 (L): CA 67.880 67.880 57.201 10.679 RESID 317 (L): CB 40.866 40.866 41.183 -0.317 RESID 317 (L): H 8.198 8.198 7.421 0.777 RESID 318 (R): HA 4.359 4.359 4.204 0.155 RESID 318 (R): CA 59.803 59.803 56.227 3.575 RESID 318 (R): H 7.293 7.293 7.439 -0.146 RESID 319 (K): N 119.759 119.759 118.686 1.073 RESID 319 (K): HA 4.319 4.319 4.132 0.187 RESID 319 (K): CA 59.591 59.591 57.386 2.205 RESID 319 (K): CB 33.360 33.360 32.695 0.665 RESID 319 (K): H 7.734 7.734 7.365 0.369 RESID 320 (E): N 120.700 120.700 115.086 5.614 RESID 320 (E): HA 4.729 4.729 4.038 0.691 RESID 320 (E): CA 56.852 56.852 56.372 0.480 RESID 320 (E): CB 31.330 31.330 28.389 2.941 RESID 320 (E): H 7.913 7.913 7.722 0.191 RESID 321 (P): HA 4.881 4.881 4.351 0.530 RESID 321 (P): CA 65.677 65.677 64.142 1.535 RESID 321 (P): CB 37.046 37.046 32.005 5.041 RESID 322 (S): N 115.108 115.108 113.504 1.604 RESID 322 (S): HA 4.535 4.535 4.546 -0.011 RESID 322 (S): CA 60.882 60.882 59.952 0.930 RESID 322 (S): CB 65.094 65.094 63.805 1.289 RESID 322 (S): H 7.945 7.945 8.158 -0.213 N HA C CA CB H RESID 300 (R): 0.541 0.351 ----- 0.764 ----- -0.373 RESID 301 (R): -0.285 0.148 ----- 5.994 3.423 0.204 RESID 305 (K): -2.111 0.121 ----- 3.506 ----- 0.336 RESID 306 (Y): -0.217 0.241 ----- 1.395 3.159 0.447 RESID 307 (K): 2.551 0.041 ----- 3.813 1.593 -0.761 RESID 308 (K): -2.189 -0.156 ----- 4.573 1.222 0.360 RESID 309 (V): -0.750 0.081 ----- 2.600 3.068 -0.438 RESID 310 (E): -0.269 0.239 ----- 2.627 1.546 -0.517 RESID 311 (I): 2.730 0.313 ----- -2.921 -2.016 0.564 RESID 312 (K): 1.733 0.218 ----- 0.883 1.080 0.560 RESID 313 (E): 0.882 -0.020 ----- 2.745 1.621 -0.496 RESID 314 (L): 6.737 0.191 ----- 0.981 4.146 0.295 RESID 315 (G): -1.428 ----- ----- 3.211 ----- 0.611 RESID 316 (E): -2.625 -0.032 ----- 2.872 ----- 0.382 RESID 317 (L): 0.988 -0.392 ----- 10.679 -0.317 0.777 RESID 318 (R): ----- 0.155 ----- 3.575 ----- -0.146 RESID 319 (K): 1.073 0.187 ----- 2.205 0.665 0.369 RESID 320 (E): 5.614 0.691 ----- 0.480 2.941 0.191 RESID 321 (P): ----- 0.530 ----- 1.535 5.041 ----- RESID 322 (S): 1.604 -0.011 ----- 0.930 1.289 -0.213 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 19 Average Difference: -0.730 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 22 Average Difference: -0.156 +/- 0.222 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: 3.626 ppm Count: 21 Average Difference: -2.602 +/- 2.588 ppm DATA CS_STAT_INFO CB RMS: 2.572 ppm Count: 16 Average Difference: -1.944 +/- 1.739 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 20 Average Difference: -0.086 +/- 0.460 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 122.498 -2.490 RESID 299 (N): HA 4.761 4.761 4.558 0.203 RESID 299 (N): CA 56.500 56.500 54.447 2.053 RESID 299 (N): CB 41.171 41.171 38.606 2.565 RESID 299 (N): H 8.393 8.393 8.826 -0.433 RESID 300 (R): N 121.296 121.296 118.906 2.390 RESID 300 (R): HA 4.365 4.365 4.040 0.325 RESID 300 (R): CA 59.583 59.583 58.524 1.059 RESID 300 (R): H 8.131 8.131 8.600 -0.469 RESID 301 (R): N 117.866 117.866 117.950 -0.084 RESID 301 (R): HA 4.296 4.296 4.169 0.127 RESID 301 (R): CA 63.089 63.089 57.723 5.366 RESID 301 (R): CB 33.412 33.412 30.486 2.926 RESID 301 (R): H 7.871 7.871 7.575 0.296 RESID 305 (K): N 121.459 121.459 123.310 -1.851 RESID 305 (K): HA 4.117 4.117 4.028 0.089 RESID 305 (K): CA 62.171 62.171 58.338 3.833 RESID 305 (K): H 7.998 7.998 7.622 0.376 RESID 306 (Y): N 117.845 117.845 117.887 -0.042 RESID 306 (Y): HA 4.412 4.412 4.130 0.282 RESID 306 (Y): CA 62.792 62.792 61.087 1.705 RESID 306 (Y): CB 40.818 40.818 37.499 3.319 RESID 306 (Y): H 7.780 7.780 7.431 0.349 RESID 307 (K): N 120.607 120.607 118.342 2.265 RESID 307 (K): HA 4.132 4.132 4.042 0.090 RESID 307 (K): CA 62.066 62.066 59.124 2.942 RESID 307 (K): CB 33.394 33.394 31.981 1.413 RESID 307 (K): H 7.819 7.819 8.645 -0.826 RESID 308 (K): N 117.577 117.577 119.228 -1.651 RESID 308 (K): HA 4.038 4.038 4.200 -0.162 RESID 308 (K): CA 62.745 62.745 58.319 4.426 RESID 308 (K): CB 33.356 33.356 31.888 1.468 RESID 308 (K): H 7.794 7.794 7.465 0.329 RESID 309 (V): N 119.426 119.426 120.345 -0.919 RESID 309 (V): HA 3.698 3.698 3.658 0.040 RESID 309 (V): CA 69.162 69.162 66.803 2.359 RESID 309 (V): CB 34.749 34.749 31.462 3.288 RESID 309 (V): H 7.620 7.620 8.278 -0.658 RESID 310 (E): N 120.337 120.337 120.329 0.008 RESID 310 (E): HA 4.290 4.290 4.042 0.248 RESID 310 (E): CA 62.540 62.540 59.814 2.726 RESID 310 (E): CB 31.174 31.174 29.706 1.468 RESID 310 (E): H 7.897 7.897 8.337 -0.440 RESID 311 (I): N 120.833 120.833 118.200 2.633 RESID 311 (I): HA 4.235 4.235 4.024 0.211 RESID 311 (I): CA 59.992 59.992 62.731 -2.739 RESID 311 (I): CB 35.179 35.179 37.583 -2.404 RESID 311 (I): H 8.071 8.071 7.503 0.568 RESID 312 (K): N 122.113 122.113 120.668 1.445 RESID 312 (K): HA 4.337 4.337 4.116 0.221 RESID 312 (K): CA 59.758 59.758 58.609 1.149 RESID 312 (K): CB 33.375 33.375 32.264 1.111 RESID 312 (K): H 8.227 8.227 7.843 0.384 RESID 313 (E): N 120.155 120.155 119.209 0.946 RESID 313 (E): HA 4.054 4.054 4.140 -0.086 RESID 313 (E): CA 62.277 62.277 59.087 3.189 RESID 313 (E): CB 31.213 31.213 29.472 1.741 RESID 313 (E): H 7.985 7.985 8.302 -0.317 RESID 314 (L): N 124.697 124.697 119.013 5.684 RESID 314 (L): HA 4.451 4.451 4.278 0.173 RESID 314 (L): CA 57.620 57.620 56.991 0.629 RESID 314 (L): CB 45.776 45.776 41.072 4.704 RESID 314 (L): H 7.755 7.755 7.855 -0.100 RESID 315 (G): N 106.124 106.124 106.174 -0.050 RESID 315 (G): CA 49.700 49.700 46.960 2.740 RESID 315 (G): H 8.174 8.174 7.805 0.369 RESID 316 (E): N 119.475 119.475 120.971 -1.496 RESID 316 (E): HA 4.109 4.109 4.216 -0.107 RESID 316 (E): CA 62.040 62.040 58.325 3.715 RESID 316 (E): H 8.479 8.479 7.550 0.929 RESID 317 (L): N 119.181 119.181 119.632 -0.451 RESID 317 (L): HA 3.804 3.804 4.392 -0.588 RESID 317 (L): CA 67.880 67.880 56.952 10.928 RESID 317 (L): CB 40.866 40.866 41.322 -0.456 RESID 317 (L): H 8.198 8.198 7.487 0.711 RESID 318 (R): HA 4.359 4.359 4.132 0.227 RESID 318 (R): CA 59.803 59.803 57.452 2.351 RESID 318 (R): H 7.293 7.293 7.871 -0.578 RESID 319 (K): N 119.759 119.759 118.716 1.043 RESID 319 (K): HA 4.319 4.319 4.114 0.205 RESID 319 (K): CA 59.591 59.591 57.510 2.081 RESID 319 (K): CB 33.360 33.360 32.971 0.389 RESID 319 (K): H 7.734 7.734 7.360 0.374 RESID 320 (E): N 120.700 120.700 115.848 4.852 RESID 320 (E): HA 4.729 4.729 4.125 0.604 RESID 320 (E): CA 56.852 56.852 56.414 0.438 RESID 320 (E): CB 31.330 31.330 28.297 3.033 RESID 320 (E): H 7.913 7.913 7.693 0.220 RESID 321 (P): HA 4.881 4.881 4.386 0.495 RESID 321 (P): CA 65.677 65.677 64.071 1.606 RESID 321 (P): CB 37.046 37.046 32.011 5.035 RESID 322 (S): N 115.108 115.108 114.369 0.739 RESID 322 (S): HA 4.535 4.535 4.534 0.001 RESID 322 (S): CA 60.882 60.882 59.821 1.062 RESID 322 (S): CB 65.094 65.094 63.808 1.286 RESID 322 (S): H 7.945 7.945 8.180 -0.235 N HA C CA CB H RESID 300 (R): 2.390 0.325 ----- 1.059 ----- -0.469 RESID 301 (R): -0.084 0.127 ----- 5.366 2.926 0.296 RESID 305 (K): -1.851 0.089 ----- 3.833 ----- 0.376 RESID 306 (Y): -0.042 0.282 ----- 1.705 3.319 0.349 RESID 307 (K): 2.265 0.090 ----- 2.942 1.413 -0.826 RESID 308 (K): -1.651 -0.162 ----- 4.426 1.468 0.329 RESID 309 (V): -0.919 0.040 ----- 2.359 3.288 -0.658 RESID 310 (E): 0.008 0.248 ----- 2.726 1.468 -0.440 RESID 311 (I): 2.633 0.211 ----- -2.739 -2.404 0.568 RESID 312 (K): 1.445 0.221 ----- 1.149 1.111 0.384 RESID 313 (E): 0.946 -0.086 ----- 3.189 1.741 -0.317 RESID 314 (L): 5.684 0.173 ----- 0.629 4.704 -0.100 RESID 315 (G): -0.050 ----- ----- 2.740 ----- 0.369 RESID 316 (E): -1.496 -0.107 ----- 3.715 ----- 0.929 RESID 317 (L): -0.451 -0.588 ----- 10.928 -0.456 0.711 RESID 318 (R): ----- 0.227 ----- 2.351 ----- -0.578 RESID 319 (K): 1.043 0.205 ----- 2.081 0.389 0.374 RESID 320 (E): 4.852 0.604 ----- 0.438 3.033 0.220 RESID 321 (P): ----- 0.495 ----- 1.606 5.035 ----- RESID 322 (S): 0.739 0.001 ----- 1.062 1.286 -0.235 DATA CS_STAT_INFO N RMS: 2.223 ppm Count: 19 Average Difference: -0.683 +/- 2.174 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 22 Average Difference: -0.143 +/- 0.243 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: 3.565 ppm Count: 21 Average Difference: -2.553 +/- 2.549 ppm DATA CS_STAT_INFO CB RMS: 2.646 ppm Count: 16 Average Difference: -1.930 +/- 1.869 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 20 Average Difference: -0.042 +/- 0.503 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 123.368 -3.360 RESID 299 (N): HA 4.761 4.761 4.549 0.212 RESID 299 (N): CA 56.500 56.500 54.908 1.592 RESID 299 (N): CB 41.171 41.171 38.757 2.414 RESID 299 (N): H 8.393 8.393 8.701 -0.308 RESID 300 (R): N 121.296 121.296 120.287 1.009 RESID 300 (R): HA 4.365 4.365 4.054 0.311 RESID 300 (R): CA 59.583 59.583 58.195 1.388 RESID 300 (R): H 8.131 8.131 8.445 -0.314 RESID 301 (R): N 117.866 117.866 118.591 -0.725 RESID 301 (R): HA 4.296 4.296 4.158 0.138 RESID 301 (R): CA 63.089 63.089 57.228 5.861 RESID 301 (R): CB 33.412 33.412 30.062 3.350 RESID 301 (R): H 7.871 7.871 7.663 0.208 RESID 305 (K): N 121.459 121.459 123.259 -1.800 RESID 305 (K): HA 4.117 4.117 3.960 0.157 RESID 305 (K): CA 62.171 62.171 58.386 3.785 RESID 305 (K): H 7.998 7.998 7.737 0.261 RESID 306 (Y): N 117.845 117.845 118.125 -0.280 RESID 306 (Y): HA 4.412 4.412 4.215 0.197 RESID 306 (Y): CA 62.792 62.792 61.130 1.662 RESID 306 (Y): CB 40.818 40.818 37.688 3.130 RESID 306 (Y): H 7.780 7.780 7.265 0.515 RESID 307 (K): N 120.607 120.607 117.802 2.805 RESID 307 (K): HA 4.132 4.132 4.118 0.014 RESID 307 (K): CA 62.066 62.066 58.251 3.815 RESID 307 (K): CB 33.394 33.394 31.622 1.772 RESID 307 (K): H 7.819 7.819 8.547 -0.728 RESID 308 (K): N 117.577 117.577 118.868 -1.291 RESID 308 (K): HA 4.038 4.038 4.185 -0.147 RESID 308 (K): CA 62.745 62.745 58.087 4.657 RESID 308 (K): CB 33.356 33.356 32.419 0.937 RESID 308 (K): H 7.794 7.794 7.521 0.273 RESID 309 (V): N 119.426 119.426 120.079 -0.653 RESID 309 (V): HA 3.698 3.698 3.734 -0.036 RESID 309 (V): CA 69.162 69.162 65.990 3.171 RESID 309 (V): CB 34.749 34.749 31.300 3.449 RESID 309 (V): H 7.620 7.620 7.966 -0.346 RESID 310 (E): N 120.337 120.337 120.633 -0.296 RESID 310 (E): HA 4.290 4.290 4.076 0.214 RESID 310 (E): CA 62.540 62.540 59.809 2.731 RESID 310 (E): CB 31.174 31.174 29.710 1.464 RESID 310 (E): H 7.897 7.897 8.419 -0.522 RESID 311 (I): N 120.833 120.833 117.713 3.120 RESID 311 (I): HA 4.235 4.235 4.060 0.175 RESID 311 (I): CA 59.992 59.992 61.938 -1.946 RESID 311 (I): CB 35.179 35.179 37.331 -2.152 RESID 311 (I): H 8.071 8.071 7.540 0.531 RESID 312 (K): N 122.113 122.113 121.873 0.240 RESID 312 (K): HA 4.337 4.337 4.021 0.316 RESID 312 (K): CA 59.758 59.758 58.977 0.781 RESID 312 (K): CB 33.375 33.375 32.173 1.202 RESID 312 (K): H 8.227 8.227 7.574 0.653 RESID 313 (E): N 120.155 120.155 118.326 1.829 RESID 313 (E): HA 4.054 4.054 4.109 -0.055 RESID 313 (E): CA 62.277 62.277 59.062 3.215 RESID 313 (E): CB 31.213 31.213 29.446 1.767 RESID 313 (E): H 7.985 7.985 8.468 -0.483 RESID 314 (L): N 124.697 124.697 119.166 5.531 RESID 314 (L): HA 4.451 4.451 4.202 0.249 RESID 314 (L): CA 57.620 57.620 56.547 1.073 RESID 314 (L): CB 45.776 45.776 41.513 4.263 RESID 314 (L): H 7.755 7.755 7.549 0.206 RESID 315 (G): N 106.124 106.124 106.254 -0.130 RESID 315 (G): CA 49.700 49.700 46.628 3.072 RESID 315 (G): H 8.174 8.174 7.734 0.440 RESID 316 (E): N 119.475 119.475 120.214 -0.739 RESID 316 (E): HA 4.109 4.109 4.289 -0.180 RESID 316 (E): CA 62.040 62.040 58.123 3.917 RESID 316 (E): H 8.479 8.479 7.742 0.737 RESID 317 (L): N 119.181 119.181 120.474 -1.293 RESID 317 (L): HA 3.804 3.804 4.166 -0.362 RESID 317 (L): CA 67.880 67.880 57.140 10.740 RESID 317 (L): CB 40.866 40.866 41.541 -0.675 RESID 317 (L): H 8.198 8.198 7.300 0.898 RESID 318 (R): HA 4.359 4.359 4.056 0.303 RESID 318 (R): CA 59.803 59.803 58.391 1.412 RESID 318 (R): H 7.293 7.293 7.679 -0.386 RESID 319 (K): N 119.759 119.759 117.344 2.415 RESID 319 (K): HA 4.319 4.319 4.135 0.184 RESID 319 (K): CA 59.591 59.591 57.075 2.516 RESID 319 (K): CB 33.360 33.360 32.673 0.687 RESID 319 (K): H 7.734 7.734 7.422 0.312 RESID 320 (E): N 120.700 120.700 115.547 5.153 RESID 320 (E): HA 4.729 4.729 4.052 0.677 RESID 320 (E): CA 56.852 56.852 56.542 0.310 RESID 320 (E): CB 31.330 31.330 28.635 2.695 RESID 320 (E): H 7.913 7.913 7.660 0.253 RESID 321 (P): HA 4.881 4.881 4.488 0.393 RESID 321 (P): CA 65.677 65.677 63.729 1.948 RESID 321 (P): CB 37.046 37.046 32.056 4.990 RESID 322 (S): N 115.108 115.108 114.629 0.479 RESID 322 (S): HA 4.535 4.535 4.485 0.050 RESID 322 (S): CA 60.882 60.882 59.385 1.497 RESID 322 (S): CB 65.094 65.094 63.439 1.655 RESID 322 (S): H 7.945 7.945 8.310 -0.365 N HA C CA CB H RESID 300 (R): 1.009 0.311 ----- 1.388 ----- -0.314 RESID 301 (R): -0.725 0.138 ----- 5.861 3.350 0.208 RESID 305 (K): -1.800 0.157 ----- 3.785 ----- 0.261 RESID 306 (Y): -0.280 0.197 ----- 1.662 3.130 0.515 RESID 307 (K): 2.805 0.014 ----- 3.815 1.772 -0.728 RESID 308 (K): -1.291 -0.147 ----- 4.657 0.937 0.273 RESID 309 (V): -0.653 -0.036 ----- 3.171 3.449 -0.346 RESID 310 (E): -0.296 0.214 ----- 2.731 1.464 -0.522 RESID 311 (I): 3.120 0.175 ----- -1.946 -2.152 0.531 RESID 312 (K): 0.240 0.316 ----- 0.781 1.202 0.653 RESID 313 (E): 1.829 -0.055 ----- 3.215 1.767 -0.483 RESID 314 (L): 5.531 0.249 ----- 1.073 4.263 0.206 RESID 315 (G): -0.130 ----- ----- 3.072 ----- 0.440 RESID 316 (E): -0.739 -0.180 ----- 3.917 ----- 0.737 RESID 317 (L): -1.293 -0.362 ----- 10.740 -0.675 0.898 RESID 318 (R): ----- 0.303 ----- 1.412 ----- -0.386 RESID 319 (K): 2.415 0.184 ----- 2.516 0.687 0.312 RESID 320 (E): 5.153 0.677 ----- 0.310 2.695 0.253 RESID 321 (P): ----- 0.393 ----- 1.948 4.990 ----- RESID 322 (S): 0.479 0.050 ----- 1.497 1.655 -0.365 DATA CS_STAT_INFO N RMS: 2.348 ppm Count: 19 Average Difference: -0.632 +/- 2.324 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 22 Average Difference: -0.149 +/- 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: 3.652 ppm Count: 21 Average Difference: -2.724 +/- 2.494 ppm DATA CS_STAT_INFO CB RMS: 2.599 ppm Count: 16 Average Difference: -1.934 +/- 1.793 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 20 Average Difference: -0.092 +/- 0.480 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 122.346 -2.338 RESID 299 (N): HA 4.761 4.761 4.527 0.234 RESID 299 (N): CA 56.500 56.500 54.917 1.583 RESID 299 (N): CB 41.171 41.171 37.990 3.181 RESID 299 (N): H 8.393 8.393 8.835 -0.442 RESID 300 (R): N 121.296 121.296 119.589 1.707 RESID 300 (R): HA 4.365 4.365 4.097 0.268 RESID 300 (R): CA 59.583 59.583 58.125 1.458 RESID 300 (R): H 8.131 8.131 8.514 -0.383 RESID 301 (R): N 117.866 117.866 118.606 -0.740 RESID 301 (R): HA 4.296 4.296 4.222 0.074 RESID 301 (R): CA 63.089 63.089 57.257 5.832 RESID 301 (R): CB 33.412 33.412 30.435 2.977 RESID 301 (R): H 7.871 7.871 7.717 0.154 RESID 305 (K): N 121.459 121.459 123.249 -1.790 RESID 305 (K): HA 4.117 4.117 3.967 0.150 RESID 305 (K): CA 62.171 62.171 58.501 3.670 RESID 305 (K): H 7.998 7.998 7.753 0.245 RESID 306 (Y): N 117.845 117.845 117.559 0.286 RESID 306 (Y): HA 4.412 4.412 4.228 0.184 RESID 306 (Y): CA 62.792 62.792 61.140 1.652 RESID 306 (Y): CB 40.818 40.818 37.831 2.986 RESID 306 (Y): H 7.780 7.780 7.504 0.276 RESID 307 (K): N 120.607 120.607 118.963 1.644 RESID 307 (K): HA 4.132 4.132 4.059 0.072 RESID 307 (K): CA 62.066 62.066 58.822 3.244 RESID 307 (K): CB 33.394 33.394 31.995 1.399 RESID 307 (K): H 7.819 7.819 8.562 -0.743 RESID 308 (K): N 117.577 117.577 119.173 -1.596 RESID 308 (K): HA 4.038 4.038 4.136 -0.098 RESID 308 (K): CA 62.745 62.745 58.985 3.760 RESID 308 (K): CB 33.356 33.356 32.383 0.973 RESID 308 (K): H 7.794 7.794 7.470 0.324 RESID 309 (V): N 119.426 119.426 119.836 -0.410 RESID 309 (V): HA 3.698 3.698 3.717 -0.019 RESID 309 (V): CA 69.162 69.162 66.333 2.829 RESID 309 (V): CB 34.749 34.749 31.142 3.607 RESID 309 (V): H 7.620 7.620 7.482 0.138 RESID 310 (E): N 120.337 120.337 119.840 0.497 RESID 310 (E): HA 4.290 4.290 4.034 0.256 RESID 310 (E): CA 62.540 62.540 59.608 2.932 RESID 310 (E): CB 31.174 31.174 29.759 1.415 RESID 310 (E): H 7.897 7.897 8.460 -0.563 RESID 311 (I): N 120.833 120.833 118.018 2.815 RESID 311 (I): HA 4.235 4.235 3.984 0.251 RESID 311 (I): CA 59.992 59.992 63.145 -3.153 RESID 311 (I): CB 35.179 35.179 37.538 -2.360 RESID 311 (I): H 8.071 8.071 7.272 0.799 RESID 312 (K): N 122.113 122.113 119.840 2.273 RESID 312 (K): HA 4.337 4.337 4.125 0.212 RESID 312 (K): CA 59.758 59.758 58.596 1.162 RESID 312 (K): CB 33.375 33.375 32.296 1.079 RESID 312 (K): H 8.227 8.227 7.491 0.736 RESID 313 (E): N 120.155 120.155 119.388 0.767 RESID 313 (E): HA 4.054 4.054 4.084 -0.030 RESID 313 (E): CA 62.277 62.277 59.355 2.922 RESID 313 (E): CB 31.213 31.213 29.652 1.561 RESID 313 (E): H 7.985 7.985 8.219 -0.234 RESID 314 (L): N 124.697 124.697 119.181 5.516 RESID 314 (L): HA 4.451 4.451 4.188 0.263 RESID 314 (L): CA 57.620 57.620 57.423 0.197 RESID 314 (L): CB 45.776 45.776 41.359 4.417 RESID 314 (L): H 7.755 7.755 7.754 0.001 RESID 315 (G): N 106.124 106.124 105.417 0.707 RESID 315 (G): CA 49.700 49.700 46.627 3.073 RESID 315 (G): H 8.174 8.174 8.146 0.028 RESID 316 (E): N 119.475 119.475 121.565 -2.090 RESID 316 (E): HA 4.109 4.109 4.119 -0.010 RESID 316 (E): CA 62.040 62.040 58.767 3.272 RESID 316 (E): H 8.479 8.479 7.465 1.014 RESID 317 (L): N 119.181 119.181 119.058 0.123 RESID 317 (L): HA 3.804 3.804 4.391 -0.587 RESID 317 (L): CA 67.880 67.880 57.246 10.634 RESID 317 (L): CB 40.866 40.866 40.993 -0.127 RESID 317 (L): H 8.198 8.198 7.713 0.485 RESID 318 (R): HA 4.359 4.359 4.111 0.248 RESID 318 (R): CA 59.803 59.803 58.286 1.517 RESID 318 (R): H 7.293 7.293 7.623 -0.330 RESID 319 (K): N 119.759 119.759 118.896 0.863 RESID 319 (K): HA 4.319 4.319 4.155 0.164 RESID 319 (K): CA 59.591 59.591 56.768 2.823 RESID 319 (K): CB 33.360 33.360 32.664 0.696 RESID 319 (K): H 7.734 7.734 7.456 0.278 RESID 320 (E): N 120.700 120.700 117.060 3.640 RESID 320 (E): HA 4.729 4.729 4.038 0.691 RESID 320 (E): CA 56.852 56.852 56.311 0.541 RESID 320 (E): CB 31.330 31.330 28.363 2.967 RESID 320 (E): H 7.913 7.913 7.633 0.280 RESID 321 (P): HA 4.881 4.881 4.350 0.531 RESID 321 (P): CA 65.677 65.677 64.741 0.936 RESID 321 (P): CB 37.046 37.046 32.123 4.923 RESID 322 (S): N 115.108 115.108 114.316 0.792 RESID 322 (S): HA 4.535 4.535 4.424 0.111 RESID 322 (S): CA 60.882 60.882 59.650 1.232 RESID 322 (S): CB 65.094 65.094 63.538 1.556 RESID 322 (S): H 7.945 7.945 8.185 -0.240 N HA C CA CB H RESID 300 (R): 1.707 0.268 ----- 1.458 ----- -0.383 RESID 301 (R): -0.740 0.074 ----- 5.832 2.977 0.154 RESID 305 (K): -1.790 0.150 ----- 3.670 ----- 0.245 RESID 306 (Y): 0.286 0.184 ----- 1.652 2.986 0.276 RESID 307 (K): 1.644 0.072 ----- 3.244 1.399 -0.743 RESID 308 (K): -1.596 -0.098 ----- 3.760 0.973 0.324 RESID 309 (V): -0.410 -0.019 ----- 2.829 3.607 0.138 RESID 310 (E): 0.497 0.256 ----- 2.932 1.415 -0.563 RESID 311 (I): 2.815 0.251 ----- -3.153 -2.360 0.799 RESID 312 (K): 2.273 0.212 ----- 1.162 1.079 0.736 RESID 313 (E): 0.767 -0.030 ----- 2.922 1.561 -0.234 RESID 314 (L): 5.516 0.263 ----- 0.197 4.417 0.001 RESID 315 (G): 0.707 ----- ----- 3.073 ----- 0.028 RESID 316 (E): -2.090 -0.010 ----- 3.272 ----- 1.014 RESID 317 (L): 0.123 -0.587 ----- 10.634 -0.127 0.485 RESID 318 (R): ----- 0.248 ----- 1.517 ----- -0.330 RESID 319 (K): 0.863 0.164 ----- 2.823 0.696 0.278 RESID 320 (E): 3.640 0.691 ----- 0.541 2.967 0.280 RESID 321 (P): ----- 0.531 ----- 0.936 4.923 ----- RESID 322 (S): 0.792 0.111 ----- 1.232 1.556 -0.240 DATA CS_STAT_INFO N RMS: 2.071 ppm Count: 19 Average Difference: -0.667 +/- 2.014 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 22 Average Difference: -0.157 +/- 0.242 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: 3.533 ppm Count: 21 Average Difference: -2.482 +/- 2.577 ppm DATA CS_STAT_INFO CB RMS: 2.627 ppm Count: 16 Average Difference: -1.953 +/- 1.815 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 20 Average Difference: -0.091 +/- 0.467 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 123.429 -3.421 RESID 299 (N): HA 4.761 4.761 4.589 0.172 RESID 299 (N): CA 56.500 56.500 54.743 1.757 RESID 299 (N): CB 41.171 41.171 38.374 2.797 RESID 299 (N): H 8.393 8.393 8.945 -0.552 RESID 300 (R): N 121.296 121.296 120.436 0.860 RESID 300 (R): HA 4.365 4.365 4.097 0.268 RESID 300 (R): CA 59.583 59.583 57.902 1.681 RESID 300 (R): H 8.131 8.131 8.650 -0.519 RESID 301 (R): N 117.866 117.866 119.713 -1.847 RESID 301 (R): HA 4.296 4.296 4.079 0.217 RESID 301 (R): CA 63.089 63.089 58.241 4.848 RESID 301 (R): CB 33.412 33.412 30.352 3.060 RESID 301 (R): H 7.871 7.871 7.696 0.175 RESID 305 (K): N 121.459 121.459 123.517 -2.058 RESID 305 (K): HA 4.117 4.117 3.987 0.130 RESID 305 (K): CA 62.171 62.171 58.522 3.649 RESID 305 (K): H 7.998 7.998 7.625 0.373 RESID 306 (Y): N 117.845 117.845 117.792 0.053 RESID 306 (Y): HA 4.412 4.412 4.153 0.259 RESID 306 (Y): CA 62.792 62.792 61.140 1.652 RESID 306 (Y): CB 40.818 40.818 37.515 3.303 RESID 306 (Y): H 7.780 7.780 7.545 0.235 RESID 307 (K): N 120.607 120.607 118.470 2.137 RESID 307 (K): HA 4.132 4.132 4.114 0.018 RESID 307 (K): CA 62.066 62.066 58.573 3.493 RESID 307 (K): CB 33.394 33.394 31.875 1.518 RESID 307 (K): H 7.819 7.819 8.680 -0.861 RESID 308 (K): N 117.577 117.577 119.130 -1.553 RESID 308 (K): HA 4.038 4.038 4.165 -0.127 RESID 308 (K): CA 62.745 62.745 58.278 4.467 RESID 308 (K): CB 33.356 33.356 32.278 1.078 RESID 308 (K): H 7.794 7.794 7.432 0.362 RESID 309 (V): N 119.426 119.426 120.760 -1.334 RESID 309 (V): HA 3.698 3.698 3.630 0.068 RESID 309 (V): CA 69.162 69.162 66.998 2.164 RESID 309 (V): CB 34.749 34.749 31.752 2.997 RESID 309 (V): H 7.620 7.620 8.363 -0.743 RESID 310 (E): N 120.337 120.337 120.506 -0.169 RESID 310 (E): HA 4.290 4.290 4.013 0.277 RESID 310 (E): CA 62.540 62.540 60.120 2.420 RESID 310 (E): CB 31.174 31.174 29.655 1.519 RESID 310 (E): H 7.897 7.897 8.518 -0.621 RESID 311 (I): N 120.833 120.833 117.451 3.382 RESID 311 (I): HA 4.235 4.235 3.968 0.267 RESID 311 (I): CA 59.992 59.992 63.066 -3.075 RESID 311 (I): CB 35.179 35.179 37.226 -2.047 RESID 311 (I): H 8.071 8.071 7.377 0.694 RESID 312 (K): N 122.113 122.113 121.152 0.961 RESID 312 (K): HA 4.337 4.337 4.035 0.302 RESID 312 (K): CA 59.758 59.758 59.659 0.099 RESID 312 (K): CB 33.375 33.375 32.393 0.982 RESID 312 (K): H 8.227 8.227 7.519 0.708 RESID 313 (E): N 120.155 120.155 119.193 0.962 RESID 313 (E): HA 4.054 4.054 4.061 -0.007 RESID 313 (E): CA 62.277 62.277 59.181 3.096 RESID 313 (E): CB 31.213 31.213 29.305 1.908 RESID 313 (E): H 7.985 7.985 8.485 -0.500 RESID 314 (L): N 124.697 124.697 118.225 6.472 RESID 314 (L): HA 4.451 4.451 4.128 0.323 RESID 314 (L): CA 57.620 57.620 56.711 0.909 RESID 314 (L): CB 45.776 45.776 41.429 4.347 RESID 314 (L): H 7.755 7.755 7.490 0.265 RESID 315 (G): N 106.124 106.124 107.323 -1.199 RESID 315 (G): CA 49.700 49.700 46.701 2.999 RESID 315 (G): H 8.174 8.174 7.760 0.414 RESID 316 (E): N 119.475 119.475 120.856 -1.381 RESID 316 (E): HA 4.109 4.109 4.149 -0.040 RESID 316 (E): CA 62.040 62.040 58.790 3.250 RESID 316 (E): H 8.479 8.479 7.831 0.648 RESID 317 (L): N 119.181 119.181 119.812 -0.631 RESID 317 (L): HA 3.804 3.804 4.149 -0.345 RESID 317 (L): CA 67.880 67.880 57.264 10.616 RESID 317 (L): CB 40.866 40.866 41.569 -0.702 RESID 317 (L): H 8.198 8.198 7.585 0.613 RESID 318 (R): HA 4.359 4.359 4.099 0.260 RESID 318 (R): CA 59.803 59.803 57.623 2.180 RESID 318 (R): H 7.293 7.293 7.547 -0.254 RESID 319 (K): N 119.759 119.759 118.363 1.396 RESID 319 (K): HA 4.319 4.319 4.159 0.160 RESID 319 (K): CA 59.591 59.591 56.800 2.791 RESID 319 (K): CB 33.360 33.360 32.777 0.583 RESID 319 (K): H 7.734 7.734 7.551 0.183 RESID 320 (E): N 120.700 120.700 116.442 4.258 RESID 320 (E): HA 4.729 4.729 4.101 0.628 RESID 320 (E): CA 56.852 56.852 56.665 0.187 RESID 320 (E): CB 31.330 31.330 28.152 3.178 RESID 320 (E): H 7.913 7.913 7.758 0.155 RESID 321 (P): HA 4.881 4.881 4.310 0.571 RESID 321 (P): CA 65.677 65.677 64.768 0.909 RESID 321 (P): CB 37.046 37.046 31.948 5.098 RESID 322 (S): N 115.108 115.108 113.553 1.555 RESID 322 (S): HA 4.535 4.535 4.429 0.106 RESID 322 (S): CA 60.882 60.882 60.004 0.878 RESID 322 (S): CB 65.094 65.094 63.569 1.525 RESID 322 (S): H 7.945 7.945 8.190 -0.245 N HA C CA CB H RESID 300 (R): 0.860 0.268 ----- 1.681 ----- -0.519 RESID 301 (R): -1.847 0.217 ----- 4.848 3.060 0.175 RESID 305 (K): -2.058 0.130 ----- 3.649 ----- 0.373 RESID 306 (Y): 0.053 0.259 ----- 1.652 3.303 0.235 RESID 307 (K): 2.137 0.018 ----- 3.493 1.518 -0.861 RESID 308 (K): -1.553 -0.127 ----- 4.467 1.078 0.362 RESID 309 (V): -1.334 0.068 ----- 2.164 2.997 -0.743 RESID 310 (E): -0.169 0.277 ----- 2.420 1.519 -0.621 RESID 311 (I): 3.382 0.267 ----- -3.075 -2.047 0.694 RESID 312 (K): 0.961 0.302 ----- 0.099 0.982 0.708 RESID 313 (E): 0.962 -0.007 ----- 3.096 1.908 -0.500 RESID 314 (L): 6.472 0.323 ----- 0.909 4.347 0.265 RESID 315 (G): -1.199 ----- ----- 2.999 ----- 0.414 RESID 316 (E): -1.381 -0.040 ----- 3.250 ----- 0.648 RESID 317 (L): -0.631 -0.345 ----- 10.616 -0.702 0.613 RESID 318 (R): ----- 0.260 ----- 2.180 ----- -0.254 RESID 319 (K): 1.396 0.160 ----- 2.791 0.583 0.183 RESID 320 (E): 4.258 0.628 ----- 0.187 3.178 0.155 RESID 321 (P): ----- 0.571 ----- 0.909 5.098 ----- RESID 322 (S): 1.555 0.106 ----- 0.878 1.525 -0.245 DATA CS_STAT_INFO N RMS: 2.409 ppm Count: 19 Average Difference: -0.444 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 22 Average Difference: -0.183 +/- 0.212 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: 3.481 ppm Count: 21 Average Difference: -2.427 +/- 2.557 ppm DATA CS_STAT_INFO CB RMS: 2.619 ppm Count: 16 Average Difference: -1.946 +/- 1.810 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 20 Average Difference: -0.027 +/- 0.515 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 120.326 -0.318 RESID 299 (N): HA 4.761 4.761 4.657 0.104 RESID 299 (N): CA 56.500 56.500 53.934 2.566 RESID 299 (N): CB 41.171 41.171 38.514 2.657 RESID 299 (N): H 8.393 8.393 8.769 -0.376 RESID 300 (R): N 121.296 121.296 121.251 0.045 RESID 300 (R): HA 4.365 4.365 4.095 0.271 RESID 300 (R): CA 59.583 59.583 58.345 1.238 RESID 300 (R): H 8.131 8.131 8.383 -0.252 RESID 301 (R): N 117.866 117.866 118.083 -0.217 RESID 301 (R): HA 4.296 4.296 4.148 0.148 RESID 301 (R): CA 63.089 63.089 57.699 5.390 RESID 301 (R): CB 33.412 33.412 30.136 3.276 RESID 301 (R): H 7.871 7.871 7.680 0.191 RESID 305 (K): N 121.459 121.459 123.187 -1.728 RESID 305 (K): HA 4.117 4.117 4.066 0.051 RESID 305 (K): CA 62.171 62.171 58.070 4.101 RESID 305 (K): H 7.998 7.998 7.718 0.280 RESID 306 (Y): N 117.845 117.845 117.781 0.064 RESID 306 (Y): HA 4.412 4.412 4.206 0.206 RESID 306 (Y): CA 62.792 62.792 61.216 1.576 RESID 306 (Y): CB 40.818 40.818 37.655 3.163 RESID 306 (Y): H 7.780 7.780 7.260 0.520 RESID 307 (K): N 120.607 120.607 119.092 1.515 RESID 307 (K): HA 4.132 4.132 4.059 0.073 RESID 307 (K): CA 62.066 62.066 58.261 3.805 RESID 307 (K): CB 33.394 33.394 31.887 1.507 RESID 307 (K): H 7.819 7.819 8.508 -0.689 RESID 308 (K): N 117.577 117.577 118.893 -1.316 RESID 308 (K): HA 4.038 4.038 4.178 -0.140 RESID 308 (K): CA 62.745 62.745 58.698 4.047 RESID 308 (K): CB 33.356 33.356 32.051 1.305 RESID 308 (K): H 7.794 7.794 7.519 0.275 RESID 309 (V): N 119.426 119.426 119.095 0.331 RESID 309 (V): HA 3.698 3.698 3.753 -0.055 RESID 309 (V): CA 69.162 69.162 65.733 3.429 RESID 309 (V): CB 34.749 34.749 31.006 3.743 RESID 309 (V): H 7.620 7.620 7.422 0.198 RESID 310 (E): N 120.337 120.337 120.457 -0.120 RESID 310 (E): HA 4.290 4.290 4.082 0.208 RESID 310 (E): CA 62.540 62.540 59.464 3.076 RESID 310 (E): CB 31.174 31.174 29.679 1.495 RESID 310 (E): H 7.897 7.897 7.936 -0.039 RESID 311 (I): N 120.833 120.833 117.422 3.411 RESID 311 (I): HA 4.235 4.235 4.135 0.100 RESID 311 (I): CA 59.992 59.992 61.663 -1.671 RESID 311 (I): CB 35.179 35.179 38.295 -3.116 RESID 311 (I): H 8.071 8.071 7.410 0.661 RESID 312 (K): N 122.113 122.113 121.190 0.923 RESID 312 (K): HA 4.337 4.337 4.087 0.250 RESID 312 (K): CA 59.758 59.758 58.817 0.941 RESID 312 (K): CB 33.375 33.375 32.470 0.905 RESID 312 (K): H 8.227 8.227 7.551 0.676 RESID 313 (E): N 120.155 120.155 118.454 1.701 RESID 313 (E): HA 4.054 4.054 4.186 -0.132 RESID 313 (E): CA 62.277 62.277 58.448 3.829 RESID 313 (E): CB 31.213 31.213 29.544 1.669 RESID 313 (E): H 7.985 7.985 8.278 -0.293 RESID 314 (L): N 124.697 124.697 121.156 3.541 RESID 314 (L): HA 4.451 4.451 4.192 0.259 RESID 314 (L): CA 57.620 57.620 57.121 0.499 RESID 314 (L): CB 45.776 45.776 41.828 3.948 RESID 314 (L): H 7.755 7.755 7.427 0.328 RESID 315 (G): N 106.124 106.124 104.479 1.645 RESID 315 (G): CA 49.700 49.700 46.771 2.929 RESID 315 (G): H 8.174 8.174 8.551 -0.377 RESID 316 (E): N 119.475 119.475 120.695 -1.220 RESID 316 (E): HA 4.109 4.109 4.174 -0.065 RESID 316 (E): CA 62.040 62.040 58.406 3.634 RESID 316 (E): H 8.479 8.479 7.654 0.825 RESID 317 (L): N 119.181 119.181 119.199 -0.018 RESID 317 (L): HA 3.804 3.804 4.376 -0.572 RESID 317 (L): CA 67.880 67.880 56.522 11.358 RESID 317 (L): CB 40.866 40.866 41.444 -0.578 RESID 317 (L): H 8.198 8.198 7.406 0.792 RESID 318 (R): HA 4.359 4.359 4.122 0.237 RESID 318 (R): CA 59.803 59.803 58.050 1.753 RESID 318 (R): H 7.293 7.293 7.604 -0.311 RESID 319 (K): N 119.759 119.759 117.537 2.222 RESID 319 (K): HA 4.319 4.319 4.136 0.183 RESID 319 (K): CA 59.591 59.591 57.239 2.352 RESID 319 (K): CB 33.360 33.360 32.759 0.601 RESID 319 (K): H 7.734 7.734 7.371 0.363 RESID 320 (E): N 120.700 120.700 115.451 5.249 RESID 320 (E): HA 4.729 4.729 4.031 0.698 RESID 320 (E): CA 56.852 56.852 56.290 0.562 RESID 320 (E): CB 31.330 31.330 28.495 2.835 RESID 320 (E): H 7.913 7.913 7.660 0.253 RESID 321 (P): HA 4.881 4.881 4.377 0.504 RESID 321 (P): CA 65.677 65.677 64.484 1.193 RESID 321 (P): CB 37.046 37.046 31.968 5.078 RESID 322 (S): N 115.108 115.108 114.436 0.672 RESID 322 (S): HA 4.535 4.535 4.484 0.051 RESID 322 (S): CA 60.882 60.882 59.966 0.916 RESID 322 (S): CB 65.094 65.094 63.699 1.395 RESID 322 (S): H 7.945 7.945 8.287 -0.342 N HA C CA CB H RESID 300 (R): 0.045 0.271 ----- 1.238 ----- -0.252 RESID 301 (R): -0.217 0.148 ----- 5.390 3.276 0.191 RESID 305 (K): -1.728 0.051 ----- 4.101 ----- 0.280 RESID 306 (Y): 0.064 0.206 ----- 1.576 3.163 0.520 RESID 307 (K): 1.515 0.073 ----- 3.805 1.507 -0.689 RESID 308 (K): -1.316 -0.140 ----- 4.047 1.305 0.275 RESID 309 (V): 0.331 -0.055 ----- 3.429 3.743 0.198 RESID 310 (E): -0.120 0.208 ----- 3.076 1.495 -0.039 RESID 311 (I): 3.411 0.100 ----- -1.671 -3.116 0.661 RESID 312 (K): 0.923 0.250 ----- 0.941 0.905 0.676 RESID 313 (E): 1.701 -0.132 ----- 3.829 1.669 -0.293 RESID 314 (L): 3.541 0.259 ----- 0.499 3.948 0.328 RESID 315 (G): 1.645 ----- ----- 2.929 ----- -0.377 RESID 316 (E): -1.220 -0.065 ----- 3.634 ----- 0.825 RESID 317 (L): -0.018 -0.572 ----- 11.358 -0.578 0.792 RESID 318 (R): ----- 0.237 ----- 1.753 ----- -0.311 RESID 319 (K): 2.222 0.183 ----- 2.352 0.601 0.363 RESID 320 (E): 5.249 0.698 ----- 0.562 2.835 0.253 RESID 321 (P): ----- 0.504 ----- 1.193 5.078 ----- RESID 322 (S): 0.672 0.051 ----- 0.916 1.395 -0.342 DATA CS_STAT_INFO N RMS: 1.951 ppm Count: 19 Average Difference: -0.862 +/- 1.798 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 22 Average Difference: -0.135 +/- 0.251 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: 3.710 ppm Count: 21 Average Difference: -2.739 +/- 2.565 ppm DATA CS_STAT_INFO CB RMS: 2.662 ppm Count: 16 Average Difference: -1.868 +/- 1.959 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 20 Average Difference: -0.134 +/- 0.445 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 122.594 -2.586 RESID 299 (N): HA 4.761 4.761 4.574 0.187 RESID 299 (N): CA 56.500 56.500 54.607 1.893 RESID 299 (N): CB 41.171 41.171 38.206 2.965 RESID 299 (N): H 8.393 8.393 8.765 -0.372 RESID 300 (R): N 121.296 121.296 119.455 1.841 RESID 300 (R): HA 4.365 4.365 4.046 0.319 RESID 300 (R): CA 59.583 59.583 58.380 1.204 RESID 300 (R): H 8.131 8.131 8.361 -0.230 RESID 301 (R): N 117.866 117.866 119.251 -1.385 RESID 301 (R): HA 4.296 4.296 4.111 0.185 RESID 301 (R): CA 63.089 63.089 57.899 5.190 RESID 301 (R): CB 33.412 33.412 30.277 3.135 RESID 301 (R): H 7.871 7.871 7.981 -0.110 RESID 305 (K): N 121.459 121.459 123.330 -1.871 RESID 305 (K): HA 4.117 4.117 3.955 0.162 RESID 305 (K): CA 62.171 62.171 58.596 3.575 RESID 305 (K): H 7.998 7.998 7.641 0.357 RESID 306 (Y): N 117.845 117.845 117.265 0.580 RESID 306 (Y): HA 4.412 4.412 4.212 0.200 RESID 306 (Y): CA 62.792 62.792 61.005 1.787 RESID 306 (Y): CB 40.818 40.818 37.633 3.185 RESID 306 (Y): H 7.780 7.780 7.348 0.432 RESID 307 (K): N 120.607 120.607 118.380 2.227 RESID 307 (K): HA 4.132 4.132 4.111 0.021 RESID 307 (K): CA 62.066 62.066 58.285 3.781 RESID 307 (K): CB 33.394 33.394 31.724 1.669 RESID 307 (K): H 7.819 7.819 8.612 -0.793 RESID 308 (K): N 117.577 117.577 118.704 -1.127 RESID 308 (K): HA 4.038 4.038 4.179 -0.141 RESID 308 (K): CA 62.745 62.745 57.955 4.790 RESID 308 (K): CB 33.356 33.356 32.313 1.043 RESID 308 (K): H 7.794 7.794 7.518 0.276 RESID 309 (V): N 119.426 119.426 120.397 -0.971 RESID 309 (V): HA 3.698 3.698 3.626 0.072 RESID 309 (V): CA 69.162 69.162 66.861 2.301 RESID 309 (V): CB 34.749 34.749 31.665 3.084 RESID 309 (V): H 7.620 7.620 7.739 -0.119 RESID 310 (E): N 120.337 120.337 120.467 -0.130 RESID 310 (E): HA 4.290 4.290 4.050 0.240 RESID 310 (E): CA 62.540 62.540 59.863 2.677 RESID 310 (E): CB 31.174 31.174 29.670 1.504 RESID 310 (E): H 7.897 7.897 8.504 -0.607 RESID 311 (I): N 120.833 120.833 117.193 3.640 RESID 311 (I): HA 4.235 4.235 4.021 0.214 RESID 311 (I): CA 59.992 59.992 62.449 -2.457 RESID 311 (I): CB 35.179 35.179 37.504 -2.325 RESID 311 (I): H 8.071 8.071 7.523 0.548 RESID 312 (K): N 122.113 122.113 120.996 1.117 RESID 312 (K): HA 4.337 4.337 4.092 0.245 RESID 312 (K): CA 59.758 59.758 59.465 0.293 RESID 312 (K): CB 33.375 33.375 32.443 0.932 RESID 312 (K): H 8.227 8.227 7.500 0.727 RESID 313 (E): N 120.155 120.155 118.893 1.262 RESID 313 (E): HA 4.054 4.054 4.074 -0.020 RESID 313 (E): CA 62.277 62.277 59.010 3.267 RESID 313 (E): CB 31.213 31.213 29.348 1.865 RESID 313 (E): H 7.985 7.985 8.559 -0.574 RESID 314 (L): N 124.697 124.697 119.338 5.359 RESID 314 (L): HA 4.451 4.451 4.154 0.297 RESID 314 (L): CA 57.620 57.620 56.705 0.915 RESID 314 (L): CB 45.776 45.776 41.618 4.158 RESID 314 (L): H 7.755 7.755 7.597 0.158 RESID 315 (G): N 106.124 106.124 103.753 2.371 RESID 315 (G): CA 49.700 49.700 46.391 3.309 RESID 315 (G): H 8.174 8.174 7.356 0.818 RESID 316 (E): N 119.475 119.475 122.069 -2.594 RESID 316 (E): HA 4.109 4.109 4.124 -0.015 RESID 316 (E): CA 62.040 62.040 58.756 3.284 RESID 316 (E): H 8.479 8.479 7.735 0.744 RESID 317 (L): N 119.181 119.181 118.254 0.927 RESID 317 (L): HA 3.804 3.804 4.173 -0.369 RESID 317 (L): CA 67.880 67.880 56.813 11.066 RESID 317 (L): CB 40.866 40.866 41.125 -0.259 RESID 317 (L): H 8.198 8.198 7.451 0.747 RESID 318 (R): HA 4.359 4.359 4.138 0.221 RESID 318 (R): CA 59.803 59.803 57.428 2.375 RESID 318 (R): H 7.293 7.293 7.555 -0.262 RESID 319 (K): N 119.759 119.759 118.191 1.568 RESID 319 (K): HA 4.319 4.319 4.169 0.150 RESID 319 (K): CA 59.591 59.591 57.016 2.575 RESID 319 (K): CB 33.360 33.360 32.685 0.675 RESID 319 (K): H 7.734 7.734 7.448 0.286 RESID 320 (E): N 120.700 120.700 115.841 4.859 RESID 320 (E): HA 4.729 4.729 4.030 0.699 RESID 320 (E): CA 56.852 56.852 56.451 0.401 RESID 320 (E): CB 31.330 31.330 28.445 2.885 RESID 320 (E): H 7.913 7.913 7.762 0.151 RESID 321 (P): HA 4.881 4.881 4.366 0.515 RESID 321 (P): CA 65.677 65.677 64.808 0.869 RESID 321 (P): CB 37.046 37.046 31.664 5.382 RESID 322 (S): N 115.108 115.108 113.748 1.360 RESID 322 (S): HA 4.535 4.535 4.442 0.093 RESID 322 (S): CA 60.882 60.882 59.607 1.275 RESID 322 (S): CB 65.094 65.094 63.704 1.390 RESID 322 (S): H 7.945 7.945 8.168 -0.223 N HA C CA CB H RESID 300 (R): 1.841 0.319 ----- 1.204 ----- -0.230 RESID 301 (R): -1.385 0.185 ----- 5.190 3.135 -0.110 RESID 305 (K): -1.871 0.162 ----- 3.575 ----- 0.357 RESID 306 (Y): 0.580 0.200 ----- 1.787 3.185 0.432 RESID 307 (K): 2.227 0.021 ----- 3.781 1.669 -0.793 RESID 308 (K): -1.127 -0.141 ----- 4.790 1.043 0.276 RESID 309 (V): -0.971 0.072 ----- 2.301 3.084 -0.119 RESID 310 (E): -0.130 0.240 ----- 2.677 1.504 -0.607 RESID 311 (I): 3.640 0.214 ----- -2.457 -2.325 0.548 RESID 312 (K): 1.117 0.245 ----- 0.293 0.932 0.727 RESID 313 (E): 1.262 -0.020 ----- 3.267 1.865 -0.574 RESID 314 (L): 5.359 0.297 ----- 0.915 4.158 0.158 RESID 315 (G): 2.371 ----- ----- 3.309 ----- 0.818 RESID 316 (E): -2.594 -0.015 ----- 3.284 ----- 0.744 RESID 317 (L): 0.927 -0.369 ----- 11.066 -0.259 0.747 RESID 318 (R): ----- 0.221 ----- 2.375 ----- -0.262 RESID 319 (K): 1.568 0.150 ----- 2.575 0.675 0.286 RESID 320 (E): 4.859 0.699 ----- 0.401 2.885 0.151 RESID 321 (P): ----- 0.515 ----- 0.869 5.382 ----- RESID 322 (S): 1.360 0.093 ----- 1.275 1.390 -0.223 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 19 Average Difference: -0.866 +/- 2.294 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 22 Average Difference: -0.169 +/- 0.213 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: 3.614 ppm Count: 21 Average Difference: -2.589 +/- 2.584 ppm DATA CS_STAT_INFO CB RMS: 2.636 ppm Count: 16 Average Difference: -1.956 +/- 1.826 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 20 Average Difference: -0.098 +/- 0.492 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 120.569 -0.561 RESID 299 (N): HA 4.761 4.761 4.627 0.134 RESID 299 (N): CA 56.500 56.500 54.505 1.996 RESID 299 (N): CB 41.171 41.171 38.206 2.966 RESID 299 (N): H 8.393 8.393 8.828 -0.435 RESID 300 (R): N 121.296 121.296 121.164 0.132 RESID 300 (R): HA 4.365 4.365 4.008 0.357 RESID 300 (R): CA 59.583 59.583 58.634 0.949 RESID 300 (R): H 8.131 8.131 8.021 0.110 RESID 301 (R): N 117.866 117.866 119.401 -1.535 RESID 301 (R): HA 4.296 4.296 4.044 0.252 RESID 301 (R): CA 63.089 63.089 57.902 5.187 RESID 301 (R): CB 33.412 33.412 30.205 3.207 RESID 301 (R): H 7.871 7.871 7.644 0.227 RESID 305 (K): N 121.459 121.459 122.622 -1.163 RESID 305 (K): HA 4.117 4.117 4.120 -0.003 RESID 305 (K): CA 62.171 62.171 58.059 4.112 RESID 305 (K): H 7.998 7.998 7.557 0.441 RESID 306 (Y): N 117.845 117.845 118.072 -0.227 RESID 306 (Y): HA 4.412 4.412 4.172 0.240 RESID 306 (Y): CA 62.792 62.792 60.763 2.030 RESID 306 (Y): CB 40.818 40.818 37.455 3.363 RESID 306 (Y): H 7.780 7.780 7.154 0.626 RESID 307 (K): N 120.607 120.607 118.275 2.332 RESID 307 (K): HA 4.132 4.132 4.137 -0.005 RESID 307 (K): CA 62.066 62.066 58.568 3.498 RESID 307 (K): CB 33.394 33.394 31.891 1.503 RESID 307 (K): H 7.819 7.819 8.666 -0.847 RESID 308 (K): N 117.577 117.577 119.452 -1.875 RESID 308 (K): HA 4.038 4.038 4.171 -0.133 RESID 308 (K): CA 62.745 62.745 58.276 4.469 RESID 308 (K): CB 33.356 33.356 32.294 1.062 RESID 308 (K): H 7.794 7.794 7.515 0.279 RESID 309 (V): N 119.426 119.426 120.919 -1.493 RESID 309 (V): HA 3.698 3.698 3.638 0.060 RESID 309 (V): CA 69.162 69.162 66.913 2.249 RESID 309 (V): CB 34.749 34.749 31.683 3.067 RESID 309 (V): H 7.620 7.620 8.081 -0.461 RESID 310 (E): N 120.337 120.337 120.468 -0.131 RESID 310 (E): HA 4.290 4.290 4.017 0.273 RESID 310 (E): CA 62.540 62.540 59.897 2.643 RESID 310 (E): CB 31.174 31.174 29.765 1.409 RESID 310 (E): H 7.897 7.897 8.531 -0.634 RESID 311 (I): N 120.833 120.833 118.168 2.665 RESID 311 (I): HA 4.235 4.235 3.936 0.299 RESID 311 (I): CA 59.992 59.992 63.580 -3.588 RESID 311 (I): CB 35.179 35.179 37.042 -1.863 RESID 311 (I): H 8.071 8.071 7.285 0.786 RESID 312 (K): N 122.113 122.113 120.506 1.607 RESID 312 (K): HA 4.337 4.337 4.093 0.244 RESID 312 (K): CA 59.758 59.758 58.456 1.302 RESID 312 (K): CB 33.375 33.375 32.181 1.194 RESID 312 (K): H 8.227 8.227 7.575 0.652 RESID 313 (E): N 120.155 120.155 119.622 0.533 RESID 313 (E): HA 4.054 4.054 4.065 -0.011 RESID 313 (E): CA 62.277 62.277 59.443 2.834 RESID 313 (E): CB 31.213 31.213 29.676 1.537 RESID 313 (E): H 7.985 7.985 8.599 -0.614 RESID 314 (L): N 124.697 124.697 118.823 5.874 RESID 314 (L): HA 4.451 4.451 4.202 0.249 RESID 314 (L): CA 57.620 57.620 56.359 1.261 RESID 314 (L): CB 45.776 45.776 41.759 4.017 RESID 314 (L): H 7.755 7.755 7.502 0.253 RESID 315 (G): N 106.124 106.124 107.074 -0.950 RESID 315 (G): CA 49.700 49.700 46.769 2.931 RESID 315 (G): H 8.174 8.174 7.734 0.440 RESID 316 (E): N 119.475 119.475 120.164 -0.689 RESID 316 (E): HA 4.109 4.109 4.171 -0.062 RESID 316 (E): CA 62.040 62.040 58.370 3.670 RESID 316 (E): H 8.479 8.479 7.731 0.748 RESID 317 (L): N 119.181 119.181 118.942 0.239 RESID 317 (L): HA 3.804 3.804 4.171 -0.367 RESID 317 (L): CA 67.880 67.880 56.642 11.238 RESID 317 (L): CB 40.866 40.866 41.401 -0.535 RESID 317 (L): H 8.198 8.198 7.435 0.763 RESID 318 (R): HA 4.359 4.359 4.057 0.302 RESID 318 (R): CA 59.803 59.803 58.396 1.407 RESID 318 (R): H 7.293 7.293 7.573 -0.280 RESID 319 (K): N 119.759 119.759 118.510 1.249 RESID 319 (K): HA 4.319 4.319 4.101 0.218 RESID 319 (K): CA 59.591 59.591 57.458 2.133 RESID 319 (K): CB 33.360 33.360 32.959 0.401 RESID 319 (K): H 7.734 7.734 7.403 0.331 RESID 320 (E): N 120.700 120.700 115.914 4.786 RESID 320 (E): HA 4.729 4.729 4.105 0.624 RESID 320 (E): CA 56.852 56.852 56.593 0.259 RESID 320 (E): CB 31.330 31.330 28.244 3.086 RESID 320 (E): H 7.913 7.913 7.738 0.175 RESID 321 (P): HA 4.881 4.881 4.474 0.406 RESID 321 (P): CA 65.677 65.677 64.611 1.066 RESID 321 (P): CB 37.046 37.046 31.734 5.312 RESID 322 (S): N 115.108 115.108 114.712 0.396 RESID 322 (S): HA 4.535 4.535 4.453 0.082 RESID 322 (S): CA 60.882 60.882 59.459 1.423 RESID 322 (S): CB 65.094 65.094 63.599 1.495 RESID 322 (S): H 7.945 7.945 8.254 -0.309 N HA C CA CB H RESID 300 (R): 0.132 0.357 ----- 0.949 ----- 0.110 RESID 301 (R): -1.535 0.252 ----- 5.187 3.207 0.227 RESID 305 (K): -1.163 -0.003 ----- 4.112 ----- 0.441 RESID 306 (Y): -0.227 0.240 ----- 2.030 3.363 0.626 RESID 307 (K): 2.332 -0.005 ----- 3.498 1.503 -0.847 RESID 308 (K): -1.875 -0.133 ----- 4.469 1.062 0.279 RESID 309 (V): -1.493 0.060 ----- 2.249 3.067 -0.461 RESID 310 (E): -0.131 0.273 ----- 2.643 1.409 -0.634 RESID 311 (I): 2.665 0.299 ----- -3.588 -1.863 0.786 RESID 312 (K): 1.607 0.244 ----- 1.302 1.194 0.652 RESID 313 (E): 0.533 -0.011 ----- 2.834 1.537 -0.614 RESID 314 (L): 5.874 0.249 ----- 1.261 4.017 0.253 RESID 315 (G): -0.950 ----- ----- 2.931 ----- 0.440 RESID 316 (E): -0.689 -0.062 ----- 3.670 ----- 0.748 RESID 317 (L): 0.239 -0.367 ----- 11.238 -0.535 0.763 RESID 318 (R): ----- 0.302 ----- 1.407 ----- -0.280 RESID 319 (K): 1.249 0.218 ----- 2.133 0.401 0.331 RESID 320 (E): 4.786 0.624 ----- 0.259 3.086 0.175 RESID 321 (P): ----- 0.406 ----- 1.066 5.312 ----- RESID 322 (S): 0.396 0.082 ----- 1.423 1.495 -0.309 DATA CS_STAT_INFO N RMS: 2.125 ppm Count: 19 Average Difference: -0.589 +/- 2.098 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 22 Average Difference: -0.167 +/- 0.211 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: 3.647 ppm Count: 21 Average Difference: -2.527 +/- 2.695 ppm DATA CS_STAT_INFO CB RMS: 2.610 ppm Count: 16 Average Difference: -1.951 +/- 1.790 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 20 Average Difference: -0.113 +/- 0.519 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 122.021 -2.013 RESID 299 (N): HA 4.761 4.761 4.648 0.113 RESID 299 (N): CA 56.500 56.500 54.059 2.441 RESID 299 (N): CB 41.171 41.171 38.532 2.639 RESID 299 (N): H 8.393 8.393 8.848 -0.455 RESID 300 (R): N 121.296 121.296 121.116 0.180 RESID 300 (R): HA 4.365 4.365 4.013 0.352 RESID 300 (R): CA 59.583 59.583 58.590 0.993 RESID 300 (R): H 8.131 8.131 8.557 -0.426 RESID 301 (R): N 117.866 117.866 119.478 -1.612 RESID 301 (R): HA 4.296 4.296 4.050 0.246 RESID 301 (R): CA 63.089 63.089 58.307 4.782 RESID 301 (R): CB 33.412 33.412 30.417 2.995 RESID 301 (R): H 7.871 7.871 7.720 0.151 RESID 305 (K): N 121.459 121.459 123.280 -1.821 RESID 305 (K): HA 4.117 4.117 3.957 0.160 RESID 305 (K): CA 62.171 62.171 58.472 3.699 RESID 305 (K): H 7.998 7.998 7.652 0.346 RESID 306 (Y): N 117.845 117.845 117.618 0.227 RESID 306 (Y): HA 4.412 4.412 4.212 0.200 RESID 306 (Y): CA 62.792 62.792 61.135 1.657 RESID 306 (Y): CB 40.818 40.818 37.679 3.139 RESID 306 (Y): H 7.780 7.780 7.343 0.437 RESID 307 (K): N 120.607 120.607 118.890 1.717 RESID 307 (K): HA 4.132 4.132 4.093 0.039 RESID 307 (K): CA 62.066 62.066 58.719 3.347 RESID 307 (K): CB 33.394 33.394 31.949 1.445 RESID 307 (K): H 7.819 7.819 8.738 -0.919 RESID 308 (K): N 117.577 117.577 119.265 -1.688 RESID 308 (K): HA 4.038 4.038 4.131 -0.093 RESID 308 (K): CA 62.745 62.745 59.162 3.583 RESID 308 (K): CB 33.356 33.356 32.594 0.762 RESID 308 (K): H 7.794 7.794 7.492 0.302 RESID 309 (V): N 119.426 119.426 120.166 -0.740 RESID 309 (V): HA 3.698 3.698 3.705 -0.007 RESID 309 (V): CA 69.162 69.162 66.287 2.875 RESID 309 (V): CB 34.749 34.749 30.995 3.753 RESID 309 (V): H 7.620 7.620 7.747 -0.127 RESID 310 (E): N 120.337 120.337 120.549 -0.212 RESID 310 (E): HA 4.290 4.290 4.034 0.256 RESID 310 (E): CA 62.540 62.540 60.097 2.443 RESID 310 (E): CB 31.174 31.174 29.725 1.449 RESID 310 (E): H 7.897 7.897 8.635 -0.738 RESID 311 (I): N 120.833 120.833 117.864 2.969 RESID 311 (I): HA 4.235 4.235 4.020 0.215 RESID 311 (I): CA 59.992 59.992 62.453 -2.461 RESID 311 (I): CB 35.179 35.179 37.233 -2.054 RESID 311 (I): H 8.071 8.071 7.332 0.739 RESID 312 (K): N 122.113 122.113 121.553 0.560 RESID 312 (K): HA 4.337 4.337 4.030 0.307 RESID 312 (K): CA 59.758 59.758 59.758 -0.000 RESID 312 (K): CB 33.375 33.375 32.563 0.812 RESID 312 (K): H 8.227 8.227 7.728 0.499 RESID 313 (E): N 120.155 120.155 118.711 1.444 RESID 313 (E): HA 4.054 4.054 4.051 0.003 RESID 313 (E): CA 62.277 62.277 59.190 3.087 RESID 313 (E): CB 31.213 31.213 29.367 1.846 RESID 313 (E): H 7.985 7.985 8.378 -0.393 RESID 314 (L): N 124.697 124.697 120.011 4.686 RESID 314 (L): HA 4.451 4.451 4.118 0.333 RESID 314 (L): CA 57.620 57.620 57.207 0.413 RESID 314 (L): CB 45.776 45.776 41.527 4.249 RESID 314 (L): H 7.755 7.755 7.653 0.102 RESID 315 (G): N 106.124 106.124 105.644 0.480 RESID 315 (G): CA 49.700 49.700 46.929 2.771 RESID 315 (G): H 8.174 8.174 7.750 0.424 RESID 316 (E): N 119.475 119.475 120.409 -0.934 RESID 316 (E): HA 4.109 4.109 4.266 -0.157 RESID 316 (E): CA 62.040 62.040 58.135 3.905 RESID 316 (E): H 8.479 8.479 7.565 0.914 RESID 317 (L): N 119.181 119.181 121.154 -1.973 RESID 317 (L): HA 3.804 3.804 4.241 -0.437 RESID 317 (L): CA 67.880 67.880 57.580 10.300 RESID 317 (L): CB 40.866 40.866 41.635 -0.769 RESID 317 (L): H 8.198 8.198 7.779 0.419 RESID 318 (R): HA 4.359 4.359 4.014 0.345 RESID 318 (R): CA 59.803 59.803 58.714 1.089 RESID 318 (R): H 7.293 7.293 8.016 -0.723 RESID 319 (K): N 119.759 119.759 118.317 1.442 RESID 319 (K): HA 4.319 4.319 4.157 0.162 RESID 319 (K): CA 59.591 59.591 56.979 2.612 RESID 319 (K): CB 33.360 33.360 32.935 0.425 RESID 319 (K): H 7.734 7.734 7.403 0.331 RESID 320 (E): N 120.700 120.700 116.474 4.226 RESID 320 (E): HA 4.729 4.729 4.047 0.682 RESID 320 (E): CA 56.852 56.852 56.699 0.153 RESID 320 (E): CB 31.330 31.330 28.113 3.217 RESID 320 (E): H 7.913 7.913 7.747 0.166 RESID 321 (P): HA 4.881 4.881 4.337 0.544 RESID 321 (P): CA 65.677 65.677 64.939 0.738 RESID 321 (P): CB 37.046 37.046 31.756 5.290 RESID 322 (S): N 115.108 115.108 114.327 0.781 RESID 322 (S): HA 4.535 4.535 4.402 0.133 RESID 322 (S): CA 60.882 60.882 59.611 1.271 RESID 322 (S): CB 65.094 65.094 63.510 1.584 RESID 322 (S): H 7.945 7.945 8.207 -0.262 N HA C CA CB H RESID 300 (R): 0.180 0.352 ----- 0.993 ----- -0.426 RESID 301 (R): -1.612 0.246 ----- 4.782 2.995 0.151 RESID 305 (K): -1.821 0.160 ----- 3.699 ----- 0.346 RESID 306 (Y): 0.227 0.200 ----- 1.657 3.139 0.437 RESID 307 (K): 1.717 0.039 ----- 3.347 1.445 -0.919 RESID 308 (K): -1.688 -0.093 ----- 3.583 0.762 0.302 RESID 309 (V): -0.740 -0.007 ----- 2.875 3.753 -0.127 RESID 310 (E): -0.212 0.256 ----- 2.443 1.449 -0.738 RESID 311 (I): 2.969 0.215 ----- -2.461 -2.054 0.739 RESID 312 (K): 0.560 0.307 ----- -0.000 0.812 0.499 RESID 313 (E): 1.444 0.003 ----- 3.087 1.846 -0.393 RESID 314 (L): 4.686 0.333 ----- 0.413 4.249 0.102 RESID 315 (G): 0.480 ----- ----- 2.771 ----- 0.424 RESID 316 (E): -0.934 -0.157 ----- 3.905 ----- 0.914 RESID 317 (L): -1.973 -0.437 ----- 10.300 -0.769 0.419 RESID 318 (R): ----- 0.345 ----- 1.089 ----- -0.723 RESID 319 (K): 1.442 0.162 ----- 2.612 0.425 0.331 RESID 320 (E): 4.226 0.682 ----- 0.153 3.217 0.166 RESID 321 (P): ----- 0.544 ----- 0.738 5.290 ----- RESID 322 (S): 0.781 0.133 ----- 1.271 1.584 -0.262 DATA CS_STAT_INFO N RMS: 1.989 ppm Count: 19 Average Difference: -0.406 +/- 2.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 22 Average Difference: -0.179 +/- 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: 3.377 ppm Count: 21 Average Difference: -2.367 +/- 2.469 ppm DATA CS_STAT_INFO CB RMS: 2.653 ppm Count: 16 Average Difference: -1.924 +/- 1.886 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 20 Average Difference: -0.039 +/- 0.516 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 123.292 -3.284 RESID 299 (N): HA 4.761 4.761 4.578 0.183 RESID 299 (N): CA 56.500 56.500 54.524 1.976 RESID 299 (N): CB 41.171 41.171 38.382 2.789 RESID 299 (N): H 8.393 8.393 8.803 -0.410 RESID 300 (R): N 121.296 121.296 120.418 0.878 RESID 300 (R): HA 4.365 4.365 4.073 0.292 RESID 300 (R): CA 59.583 59.583 58.405 1.178 RESID 300 (R): H 8.131 8.131 8.350 -0.219 RESID 301 (R): N 117.866 117.866 118.499 -0.633 RESID 301 (R): HA 4.296 4.296 4.135 0.161 RESID 301 (R): CA 63.089 63.089 57.675 5.415 RESID 301 (R): CB 33.412 33.412 30.164 3.248 RESID 301 (R): H 7.871 7.871 7.745 0.126 RESID 305 (K): N 121.459 121.459 123.489 -2.030 RESID 305 (K): HA 4.117 4.117 3.990 0.127 RESID 305 (K): CA 62.171 62.171 58.602 3.568 RESID 305 (K): H 7.998 7.998 7.567 0.431 RESID 306 (Y): N 117.845 117.845 117.367 0.478 RESID 306 (Y): HA 4.412 4.412 4.186 0.226 RESID 306 (Y): CA 62.792 62.792 61.052 1.740 RESID 306 (Y): CB 40.818 40.818 37.626 3.192 RESID 306 (Y): H 7.780 7.780 7.164 0.616 RESID 307 (K): N 120.607 120.607 118.202 2.405 RESID 307 (K): HA 4.132 4.132 4.115 0.017 RESID 307 (K): CA 62.066 62.066 58.348 3.718 RESID 307 (K): CB 33.394 33.394 31.708 1.686 RESID 307 (K): H 7.819 7.819 8.655 -0.836 RESID 308 (K): N 117.577 117.577 119.043 -1.466 RESID 308 (K): HA 4.038 4.038 4.185 -0.147 RESID 308 (K): CA 62.745 62.745 58.137 4.608 RESID 308 (K): CB 33.356 33.356 32.166 1.190 RESID 308 (K): H 7.794 7.794 7.506 0.288 RESID 309 (V): N 119.426 119.426 120.235 -0.809 RESID 309 (V): HA 3.698 3.698 3.744 -0.046 RESID 309 (V): CA 69.162 69.162 66.128 3.034 RESID 309 (V): CB 34.749 34.749 31.041 3.708 RESID 309 (V): H 7.620 7.620 7.892 -0.272 RESID 310 (E): N 120.337 120.337 120.698 -0.361 RESID 310 (E): HA 4.290 4.290 4.042 0.248 RESID 310 (E): CA 62.540 62.540 60.094 2.446 RESID 310 (E): CB 31.174 31.174 29.652 1.522 RESID 310 (E): H 7.897 7.897 8.414 -0.517 RESID 311 (I): N 120.833 120.833 117.367 3.466 RESID 311 (I): HA 4.235 4.235 3.958 0.277 RESID 311 (I): CA 59.992 59.992 62.762 -2.770 RESID 311 (I): CB 35.179 35.179 37.205 -2.026 RESID 311 (I): H 8.071 8.071 7.333 0.738 RESID 312 (K): N 122.113 122.113 120.338 1.775 RESID 312 (K): HA 4.337 4.337 4.060 0.277 RESID 312 (K): CA 59.758 59.758 58.679 1.079 RESID 312 (K): CB 33.375 33.375 32.353 1.022 RESID 312 (K): H 8.227 8.227 7.730 0.497 RESID 313 (E): N 120.155 120.155 118.911 1.244 RESID 313 (E): HA 4.054 4.054 4.066 -0.012 RESID 313 (E): CA 62.277 62.277 59.263 3.014 RESID 313 (E): CB 31.213 31.213 29.487 1.726 RESID 313 (E): H 7.985 7.985 8.524 -0.539 RESID 314 (L): N 124.697 124.697 119.255 5.442 RESID 314 (L): HA 4.451 4.451 4.210 0.241 RESID 314 (L): CA 57.620 57.620 57.111 0.509 RESID 314 (L): CB 45.776 45.776 41.494 4.282 RESID 314 (L): H 7.755 7.755 7.612 0.143 RESID 315 (G): N 106.124 106.124 106.611 -0.487 RESID 315 (G): CA 49.700 49.700 47.083 2.617 RESID 315 (G): H 8.174 8.174 7.820 0.354 RESID 316 (E): N 119.475 119.475 120.944 -1.469 RESID 316 (E): HA 4.109 4.109 4.359 -0.250 RESID 316 (E): CA 62.040 62.040 57.508 4.532 RESID 316 (E): H 8.479 8.479 7.684 0.795 RESID 317 (L): N 119.181 119.181 119.552 -0.371 RESID 317 (L): HA 3.804 3.804 4.172 -0.368 RESID 317 (L): CA 67.880 67.880 57.435 10.444 RESID 317 (L): CB 40.866 40.866 41.285 -0.419 RESID 317 (L): H 8.198 8.198 7.347 0.851 RESID 318 (R): HA 4.359 4.359 4.169 0.190 RESID 318 (R): CA 59.803 59.803 58.061 1.742 RESID 318 (R): H 7.293 7.293 8.038 -0.745 RESID 319 (K): N 119.759 119.759 118.798 0.961 RESID 319 (K): HA 4.319 4.319 4.142 0.177 RESID 319 (K): CA 59.591 59.591 57.133 2.458 RESID 319 (K): CB 33.360 33.360 32.619 0.741 RESID 319 (K): H 7.734 7.734 7.404 0.330 RESID 320 (E): N 120.700 120.700 115.953 4.747 RESID 320 (E): HA 4.729 4.729 4.036 0.693 RESID 320 (E): CA 56.852 56.852 56.536 0.316 RESID 320 (E): CB 31.330 31.330 28.335 2.995 RESID 320 (E): H 7.913 7.913 7.696 0.217 RESID 321 (P): HA 4.881 4.881 4.366 0.515 RESID 321 (P): CA 65.677 65.677 64.416 1.261 RESID 321 (P): CB 37.046 37.046 31.712 5.334 RESID 322 (S): N 115.108 115.108 114.839 0.269 RESID 322 (S): HA 4.535 4.535 4.475 0.060 RESID 322 (S): CA 60.882 60.882 59.601 1.281 RESID 322 (S): CB 65.094 65.094 63.677 1.417 RESID 322 (S): H 7.945 7.945 8.271 -0.326 N HA C CA CB H RESID 300 (R): 0.878 0.292 ----- 1.178 ----- -0.219 RESID 301 (R): -0.633 0.161 ----- 5.415 3.248 0.126 RESID 305 (K): -2.030 0.127 ----- 3.568 ----- 0.431 RESID 306 (Y): 0.478 0.226 ----- 1.740 3.192 0.616 RESID 307 (K): 2.405 0.017 ----- 3.718 1.686 -0.836 RESID 308 (K): -1.466 -0.147 ----- 4.608 1.190 0.288 RESID 309 (V): -0.809 -0.046 ----- 3.034 3.708 -0.272 RESID 310 (E): -0.361 0.248 ----- 2.446 1.522 -0.517 RESID 311 (I): 3.466 0.277 ----- -2.770 -2.026 0.738 RESID 312 (K): 1.775 0.277 ----- 1.079 1.022 0.497 RESID 313 (E): 1.244 -0.012 ----- 3.014 1.726 -0.539 RESID 314 (L): 5.442 0.241 ----- 0.509 4.282 0.143 RESID 315 (G): -0.487 ----- ----- 2.617 ----- 0.354 RESID 316 (E): -1.469 -0.250 ----- 4.532 ----- 0.795 RESID 317 (L): -0.371 -0.368 ----- 10.444 -0.419 0.851 RESID 318 (R): ----- 0.190 ----- 1.742 ----- -0.745 RESID 319 (K): 0.961 0.177 ----- 2.458 0.741 0.330 RESID 320 (E): 4.747 0.693 ----- 0.316 2.995 0.217 RESID 321 (P): ----- 0.515 ----- 1.261 5.334 ----- RESID 322 (S): 0.269 0.060 ----- 1.281 1.417 -0.326 DATA CS_STAT_INFO N RMS: 2.264 ppm Count: 19 Average Difference: -0.566 +/- 2.252 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 22 Average Difference: -0.150 +/- 0.232 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: 3.570 ppm Count: 21 Average Difference: -2.579 +/- 2.529 ppm DATA CS_STAT_INFO CB RMS: 2.686 ppm Count: 16 Average Difference: -2.025 +/- 1.822 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 20 Average Difference: -0.076 +/- 0.523 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 122.413 -2.405 RESID 299 (N): HA 4.761 4.761 4.532 0.229 RESID 299 (N): CA 56.500 56.500 55.152 1.348 RESID 299 (N): CB 41.171 41.171 38.087 3.084 RESID 299 (N): H 8.393 8.393 8.867 -0.474 RESID 300 (R): N 121.296 121.296 119.544 1.752 RESID 300 (R): HA 4.365 4.365 4.102 0.263 RESID 300 (R): CA 59.583 59.583 58.364 1.219 RESID 300 (R): H 8.131 8.131 8.566 -0.435 RESID 301 (R): N 117.866 117.866 118.875 -1.009 RESID 301 (R): HA 4.296 4.296 4.148 0.148 RESID 301 (R): CA 63.089 63.089 57.893 5.196 RESID 301 (R): CB 33.412 33.412 30.361 3.051 RESID 301 (R): H 7.871 7.871 7.852 0.019 RESID 305 (K): N 121.459 121.459 123.321 -1.862 RESID 305 (K): HA 4.117 4.117 3.977 0.140 RESID 305 (K): CA 62.171 62.171 58.467 3.704 RESID 305 (K): H 7.998 7.998 7.637 0.361 RESID 306 (Y): N 117.845 117.845 117.688 0.157 RESID 306 (Y): HA 4.412 4.412 4.171 0.241 RESID 306 (Y): CA 62.792 62.792 61.162 1.630 RESID 306 (Y): CB 40.818 40.818 37.590 3.228 RESID 306 (Y): H 7.780 7.780 7.367 0.413 RESID 307 (K): N 120.607 120.607 118.018 2.589 RESID 307 (K): HA 4.132 4.132 4.120 0.012 RESID 307 (K): CA 62.066 62.066 58.414 3.652 RESID 307 (K): CB 33.394 33.394 31.763 1.631 RESID 307 (K): H 7.819 7.819 8.666 -0.847 RESID 308 (K): N 117.577 117.577 119.288 -1.711 RESID 308 (K): HA 4.038 4.038 4.180 -0.142 RESID 308 (K): CA 62.745 62.745 58.363 4.382 RESID 308 (K): CB 33.356 33.356 32.309 1.046 RESID 308 (K): H 7.794 7.794 7.533 0.261 RESID 309 (V): N 119.426 119.426 120.583 -1.157 RESID 309 (V): HA 3.698 3.698 3.739 -0.041 RESID 309 (V): CA 69.162 69.162 66.506 2.656 RESID 309 (V): CB 34.749 34.749 31.133 3.616 RESID 309 (V): H 7.620 7.620 7.984 -0.364 RESID 310 (E): N 120.337 120.337 119.908 0.429 RESID 310 (E): HA 4.290 4.290 4.041 0.249 RESID 310 (E): CA 62.540 62.540 59.556 2.984 RESID 310 (E): CB 31.174 31.174 29.686 1.488 RESID 310 (E): H 7.897 7.897 8.583 -0.686 RESID 311 (I): N 120.833 120.833 118.559 2.274 RESID 311 (I): HA 4.235 4.235 3.944 0.291 RESID 311 (I): CA 59.992 59.992 63.165 -3.173 RESID 311 (I): CB 35.179 35.179 37.385 -2.206 RESID 311 (I): H 8.071 8.071 7.409 0.662 RESID 312 (K): N 122.113 122.113 120.376 1.737 RESID 312 (K): HA 4.337 4.337 4.135 0.202 RESID 312 (K): CA 59.758 59.758 58.290 1.468 RESID 312 (K): CB 33.375 33.375 32.220 1.155 RESID 312 (K): H 8.227 8.227 7.505 0.722 RESID 313 (E): N 120.155 120.155 119.523 0.632 RESID 313 (E): HA 4.054 4.054 4.065 -0.011 RESID 313 (E): CA 62.277 62.277 59.383 2.894 RESID 313 (E): CB 31.213 31.213 29.653 1.560 RESID 313 (E): H 7.985 7.985 8.500 -0.515 RESID 314 (L): N 124.697 124.697 118.494 6.203 RESID 314 (L): HA 4.451 4.451 4.274 0.177 RESID 314 (L): CA 57.620 57.620 56.548 1.072 RESID 314 (L): CB 45.776 45.776 41.194 4.582 RESID 314 (L): H 7.755 7.755 7.525 0.230 RESID 315 (G): N 106.124 106.124 107.166 -1.042 RESID 315 (G): CA 49.700 49.700 46.867 2.833 RESID 315 (G): H 8.174 8.174 7.684 0.490 RESID 316 (E): N 119.475 119.475 120.528 -1.053 RESID 316 (E): HA 4.109 4.109 4.113 -0.004 RESID 316 (E): CA 62.040 62.040 58.576 3.464 RESID 316 (E): H 8.479 8.479 7.736 0.743 RESID 317 (L): N 119.181 119.181 117.976 1.205 RESID 317 (L): HA 3.804 3.804 4.212 -0.408 RESID 317 (L): CA 67.880 67.880 56.732 11.148 RESID 317 (L): CB 40.866 40.866 41.365 -0.499 RESID 317 (L): H 8.198 8.198 7.365 0.833 RESID 318 (R): HA 4.359 4.359 4.100 0.259 RESID 318 (R): CA 59.803 59.803 58.352 1.451 RESID 318 (R): H 7.293 7.293 7.788 -0.495 RESID 319 (K): N 119.759 119.759 118.829 0.930 RESID 319 (K): HA 4.319 4.319 4.124 0.195 RESID 319 (K): CA 59.591 59.591 57.224 2.367 RESID 319 (K): CB 33.360 33.360 32.987 0.373 RESID 319 (K): H 7.734 7.734 7.305 0.429 RESID 320 (E): N 120.700 120.700 116.056 4.644 RESID 320 (E): HA 4.729 4.729 4.049 0.680 RESID 320 (E): CA 56.852 56.852 56.549 0.303 RESID 320 (E): CB 31.330 31.330 28.145 3.185 RESID 320 (E): H 7.913 7.913 7.686 0.227 RESID 321 (P): HA 4.881 4.881 4.391 0.490 RESID 321 (P): CA 65.677 65.677 64.484 1.193 RESID 321 (P): CB 37.046 37.046 31.753 5.293 RESID 322 (S): N 115.108 115.108 114.516 0.592 RESID 322 (S): HA 4.535 4.535 4.436 0.099 RESID 322 (S): CA 60.882 60.882 59.144 1.738 RESID 322 (S): CB 65.094 65.094 63.575 1.518 RESID 322 (S): H 7.945 7.945 8.081 -0.136 N HA C CA CB H RESID 300 (R): 1.752 0.263 ----- 1.219 ----- -0.435 RESID 301 (R): -1.009 0.148 ----- 5.196 3.051 0.019 RESID 305 (K): -1.862 0.140 ----- 3.704 ----- 0.361 RESID 306 (Y): 0.157 0.241 ----- 1.630 3.228 0.413 RESID 307 (K): 2.589 0.012 ----- 3.652 1.631 -0.847 RESID 308 (K): -1.711 -0.142 ----- 4.382 1.046 0.261 RESID 309 (V): -1.157 -0.041 ----- 2.656 3.616 -0.364 RESID 310 (E): 0.429 0.249 ----- 2.984 1.488 -0.686 RESID 311 (I): 2.274 0.291 ----- -3.173 -2.206 0.662 RESID 312 (K): 1.737 0.202 ----- 1.468 1.155 0.722 RESID 313 (E): 0.632 -0.011 ----- 2.894 1.560 -0.515 RESID 314 (L): 6.203 0.177 ----- 1.072 4.582 0.230 RESID 315 (G): -1.042 ----- ----- 2.833 ----- 0.490 RESID 316 (E): -1.053 -0.004 ----- 3.464 ----- 0.743 RESID 317 (L): 1.205 -0.408 ----- 11.148 -0.499 0.833 RESID 318 (R): ----- 0.259 ----- 1.451 ----- -0.495 RESID 319 (K): 0.930 0.195 ----- 2.367 0.373 0.429 RESID 320 (E): 4.644 0.680 ----- 0.303 3.185 0.227 RESID 321 (P): ----- 0.490 ----- 1.193 5.293 ----- RESID 322 (S): 0.592 0.099 ----- 1.738 1.518 -0.136 DATA CS_STAT_INFO N RMS: 2.271 ppm Count: 19 Average Difference: -0.679 +/- 2.227 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 22 Average Difference: -0.166 +/- 0.219 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: 3.609 ppm Count: 21 Average Difference: -2.549 +/- 2.617 ppm DATA CS_STAT_INFO CB RMS: 2.725 ppm Count: 16 Average Difference: -2.007 +/- 1.903 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 20 Average Difference: -0.072 +/- 0.526 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 120.214 -0.206 RESID 299 (N): HA 4.761 4.761 4.660 0.101 RESID 299 (N): CA 56.500 56.500 53.779 2.721 RESID 299 (N): CB 41.171 41.171 38.750 2.421 RESID 299 (N): H 8.393 8.393 8.693 -0.300 RESID 300 (R): N 121.296 121.296 120.333 0.963 RESID 300 (R): HA 4.365 4.365 4.002 0.363 RESID 300 (R): CA 59.583 59.583 58.631 0.952 RESID 300 (R): H 8.131 8.131 8.547 -0.416 RESID 301 (R): N 117.866 117.866 118.086 -0.220 RESID 301 (R): HA 4.296 4.296 4.097 0.199 RESID 301 (R): CA 63.089 63.089 58.092 4.997 RESID 301 (R): CB 33.412 33.412 30.382 3.030 RESID 301 (R): H 7.871 7.871 7.623 0.248 RESID 305 (K): N 121.459 121.459 122.104 -0.645 RESID 305 (K): HA 4.117 4.117 4.141 -0.024 RESID 305 (K): CA 62.171 62.171 57.855 4.316 RESID 305 (K): H 7.998 7.998 7.656 0.342 RESID 306 (Y): N 117.845 117.845 118.467 -0.622 RESID 306 (Y): HA 4.412 4.412 4.199 0.213 RESID 306 (Y): CA 62.792 62.792 61.120 1.671 RESID 306 (Y): CB 40.818 40.818 37.695 3.123 RESID 306 (Y): H 7.780 7.780 7.165 0.615 RESID 307 (K): N 120.607 120.607 118.149 2.458 RESID 307 (K): HA 4.132 4.132 4.121 0.011 RESID 307 (K): CA 62.066 62.066 58.168 3.898 RESID 307 (K): CB 33.394 33.394 31.671 1.723 RESID 307 (K): H 7.819 7.819 8.672 -0.853 RESID 308 (K): N 117.577 117.577 119.425 -1.848 RESID 308 (K): HA 4.038 4.038 4.132 -0.094 RESID 308 (K): CA 62.745 62.745 59.111 3.634 RESID 308 (K): CB 33.356 33.356 32.574 0.782 RESID 308 (K): H 7.794 7.794 7.533 0.261 RESID 309 (V): N 119.426 119.426 120.085 -0.659 RESID 309 (V): HA 3.698 3.698 3.658 0.040 RESID 309 (V): CA 69.162 69.162 66.464 2.698 RESID 309 (V): CB 34.749 34.749 31.476 3.273 RESID 309 (V): H 7.620 7.620 7.720 -0.100 RESID 310 (E): N 120.337 120.337 120.706 -0.369 RESID 310 (E): HA 4.290 4.290 4.020 0.270 RESID 310 (E): CA 62.540 62.540 59.859 2.681 RESID 310 (E): CB 31.174 31.174 29.728 1.446 RESID 310 (E): H 7.897 7.897 8.362 -0.465 RESID 311 (I): N 120.833 120.833 117.824 3.009 RESID 311 (I): HA 4.235 4.235 3.930 0.305 RESID 311 (I): CA 59.992 59.992 63.299 -3.307 RESID 311 (I): CB 35.179 35.179 37.015 -1.836 RESID 311 (I): H 8.071 8.071 7.320 0.751 RESID 312 (K): N 122.113 122.113 120.683 1.430 RESID 312 (K): HA 4.337 4.337 4.078 0.259 RESID 312 (K): CA 59.758 59.758 58.961 0.797 RESID 312 (K): CB 33.375 33.375 32.171 1.204 RESID 312 (K): H 8.227 8.227 7.385 0.842 RESID 313 (E): N 120.155 120.155 119.628 0.527 RESID 313 (E): HA 4.054 4.054 4.037 0.017 RESID 313 (E): CA 62.277 62.277 59.472 2.805 RESID 313 (E): CB 31.213 31.213 29.752 1.461 RESID 313 (E): H 7.985 7.985 8.501 -0.516 RESID 314 (L): N 124.697 124.697 118.362 6.335 RESID 314 (L): HA 4.451 4.451 4.339 0.112 RESID 314 (L): CA 57.620 57.620 56.771 0.849 RESID 314 (L): CB 45.776 45.776 41.137 4.639 RESID 314 (L): H 7.755 7.755 7.490 0.265 RESID 315 (G): N 106.124 106.124 108.308 -2.184 RESID 315 (G): CA 49.700 49.700 47.064 2.636 RESID 315 (G): H 8.174 8.174 7.753 0.421 RESID 316 (E): N 119.475 119.475 121.342 -1.867 RESID 316 (E): HA 4.109 4.109 4.140 -0.031 RESID 316 (E): CA 62.040 62.040 59.226 2.814 RESID 316 (E): H 8.479 8.479 7.984 0.495 RESID 317 (L): N 119.181 119.181 119.181 0.000 RESID 317 (L): HA 3.804 3.804 4.270 -0.466 RESID 317 (L): CA 67.880 67.880 57.082 10.798 RESID 317 (L): CB 40.866 40.866 41.352 -0.486 RESID 317 (L): H 8.198 8.198 7.301 0.897 RESID 318 (R): HA 4.359 4.359 4.079 0.281 RESID 318 (R): CA 59.803 59.803 58.632 1.171 RESID 318 (R): H 7.293 7.293 8.407 -1.114 RESID 319 (K): N 119.759 119.759 117.076 2.683 RESID 319 (K): HA 4.319 4.319 4.210 0.109 RESID 319 (K): CA 59.591 59.591 56.704 2.887 RESID 319 (K): CB 33.360 33.360 32.601 0.759 RESID 319 (K): H 7.734 7.734 7.616 0.118 RESID 320 (E): N 120.700 120.700 118.093 2.607 RESID 320 (E): HA 4.729 4.729 4.035 0.694 RESID 320 (E): CA 56.852 56.852 56.407 0.445 RESID 320 (E): CB 31.330 31.330 28.210 3.120 RESID 320 (E): H 7.913 7.913 7.714 0.199 RESID 321 (P): HA 4.881 4.881 4.475 0.406 RESID 321 (P): CA 65.677 65.677 64.294 1.383 RESID 321 (P): CB 37.046 37.046 31.687 5.359 RESID 322 (S): N 115.108 115.108 114.422 0.686 RESID 322 (S): HA 4.535 4.535 4.495 0.040 RESID 322 (S): CA 60.882 60.882 59.896 0.986 RESID 322 (S): CB 65.094 65.094 63.667 1.427 RESID 322 (S): H 7.945 7.945 8.309 -0.364 N HA C CA CB H RESID 300 (R): 0.963 0.363 ----- 0.952 ----- -0.416 RESID 301 (R): -0.220 0.199 ----- 4.997 3.030 0.248 RESID 305 (K): -0.645 -0.024 ----- 4.316 ----- 0.342 RESID 306 (Y): -0.622 0.213 ----- 1.671 3.123 0.615 RESID 307 (K): 2.458 0.011 ----- 3.898 1.723 -0.853 RESID 308 (K): -1.848 -0.094 ----- 3.634 0.782 0.261 RESID 309 (V): -0.659 0.040 ----- 2.698 3.273 -0.100 RESID 310 (E): -0.369 0.270 ----- 2.681 1.446 -0.465 RESID 311 (I): 3.009 0.305 ----- -3.307 -1.836 0.751 RESID 312 (K): 1.430 0.259 ----- 0.797 1.204 0.842 RESID 313 (E): 0.527 0.017 ----- 2.805 1.461 -0.516 RESID 314 (L): 6.335 0.112 ----- 0.849 4.639 0.265 RESID 315 (G): -2.184 ----- ----- 2.636 ----- 0.421 RESID 316 (E): -1.867 -0.031 ----- 2.814 ----- 0.495 RESID 317 (L): 0.000 -0.466 ----- 10.798 -0.486 0.897 RESID 318 (R): ----- 0.281 ----- 1.171 ----- -1.114 RESID 319 (K): 2.683 0.109 ----- 2.887 0.759 0.118 RESID 320 (E): 2.607 0.694 ----- 0.445 3.120 0.199 RESID 321 (P): ----- 0.406 ----- 1.383 5.359 ----- RESID 322 (S): 0.686 0.040 ----- 0.986 1.427 -0.364 DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 19 Average Difference: -0.636 +/- 2.087 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 22 Average Difference: -0.151 +/- 0.226 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: 3.532 ppm Count: 21 Average Difference: -2.468 +/- 2.589 ppm DATA CS_STAT_INFO CB RMS: 2.633 ppm Count: 16 Average Difference: -1.965 +/- 1.810 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 20 Average Difference: -0.066 +/- 0.563 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 120.940 -0.932 RESID 299 (N): HA 4.761 4.761 4.651 0.110 RESID 299 (N): CA 56.500 56.500 54.263 2.237 RESID 299 (N): CB 41.171 41.171 38.483 2.688 RESID 299 (N): H 8.393 8.393 8.804 -0.411 RESID 300 (R): N 121.296 121.296 120.939 0.357 RESID 300 (R): HA 4.365 4.365 3.992 0.373 RESID 300 (R): CA 59.583 59.583 58.795 0.788 RESID 300 (R): H 8.131 8.131 8.494 -0.363 RESID 301 (R): N 117.866 117.866 118.344 -0.478 RESID 301 (R): HA 4.296 4.296 4.119 0.177 RESID 301 (R): CA 63.089 63.089 57.614 5.475 RESID 301 (R): CB 33.412 33.412 30.049 3.363 RESID 301 (R): H 7.871 7.871 7.630 0.241 RESID 305 (K): N 121.459 121.459 123.349 -1.890 RESID 305 (K): HA 4.117 4.117 3.957 0.160 RESID 305 (K): CA 62.171 62.171 58.411 3.760 RESID 305 (K): H 7.998 7.998 7.665 0.333 RESID 306 (Y): N 117.845 117.845 117.656 0.189 RESID 306 (Y): HA 4.412 4.412 4.198 0.214 RESID 306 (Y): CA 62.792 62.792 61.028 1.764 RESID 306 (Y): CB 40.818 40.818 37.574 3.244 RESID 306 (Y): H 7.780 7.780 7.195 0.585 RESID 307 (K): N 120.607 120.607 118.892 1.715 RESID 307 (K): HA 4.132 4.132 4.053 0.079 RESID 307 (K): CA 62.066 62.066 59.044 3.022 RESID 307 (K): CB 33.394 33.394 31.889 1.505 RESID 307 (K): H 7.819 7.819 8.746 -0.927 RESID 308 (K): N 117.577 117.577 119.136 -1.559 RESID 308 (K): HA 4.038 4.038 4.127 -0.089 RESID 308 (K): CA 62.745 62.745 59.070 3.675 RESID 308 (K): CB 33.356 33.356 32.577 0.779 RESID 308 (K): H 7.794 7.794 7.511 0.283 RESID 309 (V): N 119.426 119.426 120.192 -0.766 RESID 309 (V): HA 3.698 3.698 3.688 0.010 RESID 309 (V): CA 69.162 69.162 66.360 2.802 RESID 309 (V): CB 34.749 34.749 31.103 3.646 RESID 309 (V): H 7.620 7.620 7.978 -0.358 RESID 310 (E): N 120.337 120.337 120.693 -0.356 RESID 310 (E): HA 4.290 4.290 4.029 0.261 RESID 310 (E): CA 62.540 62.540 60.196 2.344 RESID 310 (E): CB 31.174 31.174 29.673 1.501 RESID 310 (E): H 7.897 7.897 8.590 -0.693 RESID 311 (I): N 120.833 120.833 117.445 3.388 RESID 311 (I): HA 4.235 4.235 3.951 0.284 RESID 311 (I): CA 59.992 59.992 62.871 -2.879 RESID 311 (I): CB 35.179 35.179 37.094 -1.915 RESID 311 (I): H 8.071 8.071 7.387 0.684 RESID 312 (K): N 122.113 122.113 120.377 1.736 RESID 312 (K): HA 4.337 4.337 4.101 0.236 RESID 312 (K): CA 59.758 59.758 58.760 0.998 RESID 312 (K): CB 33.375 33.375 32.314 1.061 RESID 312 (K): H 8.227 8.227 7.734 0.493 RESID 313 (E): N 120.155 120.155 119.493 0.662 RESID 313 (E): HA 4.054 4.054 4.049 0.005 RESID 313 (E): CA 62.277 62.277 59.429 2.848 RESID 313 (E): CB 31.213 31.213 29.538 1.675 RESID 313 (E): H 7.985 7.985 8.504 -0.519 RESID 314 (L): N 124.697 124.697 118.202 6.495 RESID 314 (L): HA 4.451 4.451 4.265 0.186 RESID 314 (L): CA 57.620 57.620 56.710 0.910 RESID 314 (L): CB 45.776 45.776 41.469 4.307 RESID 314 (L): H 7.755 7.755 7.588 0.167 RESID 315 (G): N 106.124 106.124 108.130 -2.006 RESID 315 (G): CA 49.700 49.700 46.904 2.796 RESID 315 (G): H 8.174 8.174 7.752 0.422 RESID 316 (E): N 119.475 119.475 121.684 -2.209 RESID 316 (E): HA 4.109 4.109 4.212 -0.103 RESID 316 (E): CA 62.040 62.040 58.764 3.276 RESID 316 (E): H 8.479 8.479 7.821 0.658 RESID 317 (L): N 119.181 119.181 119.694 -0.513 RESID 317 (L): HA 3.804 3.804 4.214 -0.410 RESID 317 (L): CA 67.880 67.880 57.444 10.436 RESID 317 (L): CB 40.866 40.866 41.292 -0.426 RESID 317 (L): H 8.198 8.198 7.529 0.669 RESID 318 (R): HA 4.359 4.359 4.175 0.184 RESID 318 (R): CA 59.803 59.803 57.920 1.883 RESID 318 (R): H 7.293 7.293 8.465 -1.172 RESID 319 (K): N 119.759 119.759 119.162 0.597 RESID 319 (K): HA 4.319 4.319 4.152 0.167 RESID 319 (K): CA 59.591 59.591 56.771 2.820 RESID 319 (K): CB 33.360 33.360 32.719 0.641 RESID 319 (K): H 7.734 7.734 7.530 0.204 RESID 320 (E): N 120.700 120.700 117.594 3.106 RESID 320 (E): HA 4.729 4.729 4.039 0.690 RESID 320 (E): CA 56.852 56.852 56.333 0.519 RESID 320 (E): CB 31.330 31.330 28.273 3.057 RESID 320 (E): H 7.913 7.913 7.737 0.176 RESID 321 (P): HA 4.881 4.881 4.376 0.505 RESID 321 (P): CA 65.677 65.677 64.671 1.006 RESID 321 (P): CB 37.046 37.046 31.692 5.354 RESID 322 (S): N 115.108 115.108 114.278 0.830 RESID 322 (S): HA 4.535 4.535 4.412 0.123 RESID 322 (S): CA 60.882 60.882 59.759 1.123 RESID 322 (S): CB 65.094 65.094 63.497 1.597 RESID 322 (S): H 7.945 7.945 8.242 -0.297 N HA C CA CB H RESID 300 (R): 0.357 0.373 ----- 0.788 ----- -0.363 RESID 301 (R): -0.478 0.177 ----- 5.475 3.363 0.241 RESID 305 (K): -1.890 0.160 ----- 3.760 ----- 0.333 RESID 306 (Y): 0.189 0.214 ----- 1.764 3.244 0.585 RESID 307 (K): 1.715 0.079 ----- 3.022 1.505 -0.927 RESID 308 (K): -1.559 -0.089 ----- 3.675 0.779 0.283 RESID 309 (V): -0.766 0.010 ----- 2.802 3.646 -0.358 RESID 310 (E): -0.356 0.261 ----- 2.344 1.501 -0.693 RESID 311 (I): 3.388 0.284 ----- -2.879 -1.915 0.684 RESID 312 (K): 1.736 0.236 ----- 0.998 1.061 0.493 RESID 313 (E): 0.662 0.005 ----- 2.848 1.675 -0.519 RESID 314 (L): 6.495 0.186 ----- 0.910 4.307 0.167 RESID 315 (G): -2.006 ----- ----- 2.796 ----- 0.422 RESID 316 (E): -2.209 -0.103 ----- 3.276 ----- 0.658 RESID 317 (L): -0.513 -0.410 ----- 10.436 -0.426 0.669 RESID 318 (R): ----- 0.184 ----- 1.883 ----- -1.172 RESID 319 (K): 0.597 0.167 ----- 2.820 0.641 0.204 RESID 320 (E): 3.106 0.690 ----- 0.519 3.057 0.176 RESID 321 (P): ----- 0.505 ----- 1.006 5.354 ----- RESID 322 (S): 0.830 0.123 ----- 1.123 1.597 -0.297 DATA CS_STAT_INFO N RMS: 2.151 ppm Count: 19 Average Difference: -0.440 +/- 2.163 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 22 Average Difference: -0.170 +/- 0.221 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: 3.440 ppm Count: 21 Average Difference: -2.457 +/- 2.467 ppm DATA CS_STAT_INFO CB RMS: 2.678 ppm Count: 16 Average Difference: -2.005 +/- 1.834 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 20 Average Difference: -0.009 +/- 0.560 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 123.457 -3.449 RESID 299 (N): HA 4.761 4.761 4.525 0.236 RESID 299 (N): CA 56.500 56.500 54.538 1.962 RESID 299 (N): CB 41.171 41.171 38.397 2.774 RESID 299 (N): H 8.393 8.393 8.742 -0.349 RESID 300 (R): N 121.296 121.296 119.423 1.873 RESID 300 (R): HA 4.365 4.365 4.157 0.208 RESID 300 (R): CA 59.583 59.583 57.937 1.646 RESID 300 (R): H 8.131 8.131 8.449 -0.318 RESID 301 (R): N 117.866 117.866 118.575 -0.709 RESID 301 (R): HA 4.296 4.296 4.168 0.128 RESID 301 (R): CA 63.089 63.089 57.335 5.754 RESID 301 (R): CB 33.412 33.412 30.162 3.250 RESID 301 (R): H 7.871 7.871 7.801 0.070 RESID 305 (K): N 121.459 121.459 123.061 -1.602 RESID 305 (K): HA 4.117 4.117 3.990 0.127 RESID 305 (K): CA 62.171 62.171 58.453 3.719 RESID 305 (K): H 7.998 7.998 7.795 0.203 RESID 306 (Y): N 117.845 117.845 116.906 0.939 RESID 306 (Y): HA 4.412 4.412 4.350 0.062 RESID 306 (Y): CA 62.792 62.792 60.350 2.442 RESID 306 (Y): CB 40.818 40.818 38.132 2.686 RESID 306 (Y): H 7.780 7.780 7.541 0.239 RESID 307 (K): N 120.607 120.607 120.046 0.561 RESID 307 (K): HA 4.132 4.132 4.052 0.080 RESID 307 (K): CA 62.066 62.066 59.094 2.972 RESID 307 (K): CB 33.394 33.394 31.973 1.421 RESID 307 (K): H 7.819 7.819 8.396 -0.577 RESID 308 (K): N 117.577 117.577 117.559 0.018 RESID 308 (K): HA 4.038 4.038 4.156 -0.118 RESID 308 (K): CA 62.745 62.745 58.700 4.045 RESID 308 (K): CB 33.356 33.356 31.507 1.849 RESID 308 (K): H 7.794 7.794 7.568 0.226 RESID 309 (V): N 119.426 119.426 120.968 -1.542 RESID 309 (V): HA 3.698 3.698 3.707 -0.009 RESID 309 (V): CA 69.162 69.162 66.157 3.005 RESID 309 (V): CB 34.749 34.749 31.461 3.288 RESID 309 (V): H 7.620 7.620 7.438 0.182 RESID 310 (E): N 120.337 120.337 120.248 0.089 RESID 310 (E): HA 4.290 4.290 3.966 0.324 RESID 310 (E): CA 62.540 62.540 59.858 2.682 RESID 310 (E): CB 31.174 31.174 29.732 1.442 RESID 310 (E): H 7.897 7.897 7.838 0.059 RESID 311 (I): N 120.833 120.833 117.900 2.933 RESID 311 (I): HA 4.235 4.235 3.940 0.295 RESID 311 (I): CA 59.992 59.992 63.226 -3.234 RESID 311 (I): CB 35.179 35.179 37.467 -2.288 RESID 311 (I): H 8.071 8.071 7.386 0.685 RESID 312 (K): N 122.113 122.113 119.723 2.390 RESID 312 (K): HA 4.337 4.337 4.038 0.299 RESID 312 (K): CA 59.758 59.758 59.872 -0.114 RESID 312 (K): CB 33.375 33.375 32.660 0.715 RESID 312 (K): H 8.227 8.227 7.464 0.763 RESID 313 (E): N 120.155 120.155 119.364 0.791 RESID 313 (E): HA 4.054 4.054 4.095 -0.041 RESID 313 (E): CA 62.277 62.277 59.332 2.945 RESID 313 (E): CB 31.213 31.213 29.714 1.499 RESID 313 (E): H 7.985 7.985 8.340 -0.355 RESID 314 (L): N 124.697 124.697 118.286 6.411 RESID 314 (L): HA 4.451 4.451 4.144 0.307 RESID 314 (L): CA 57.620 57.620 56.624 0.996 RESID 314 (L): CB 45.776 45.776 41.636 4.140 RESID 314 (L): H 7.755 7.755 7.774 -0.019 RESID 315 (G): N 106.124 106.124 106.834 -0.710 RESID 315 (G): CA 49.700 49.700 46.717 2.983 RESID 315 (G): H 8.174 8.174 7.650 0.524 RESID 316 (E): N 119.475 119.475 120.397 -0.922 RESID 316 (E): HA 4.109 4.109 4.215 -0.106 RESID 316 (E): CA 62.040 62.040 58.356 3.684 RESID 316 (E): H 8.479 8.479 7.622 0.857 RESID 317 (L): N 119.181 119.181 119.465 -0.284 RESID 317 (L): HA 3.804 3.804 4.159 -0.355 RESID 317 (L): CA 67.880 67.880 56.845 11.035 RESID 317 (L): CB 40.866 40.866 41.132 -0.266 RESID 317 (L): H 8.198 8.198 7.390 0.808 RESID 318 (R): HA 4.359 4.359 4.091 0.268 RESID 318 (R): CA 59.803 59.803 57.974 1.829 RESID 318 (R): H 7.293 7.293 7.844 -0.551 RESID 319 (K): N 119.759 119.759 118.875 0.884 RESID 319 (K): HA 4.319 4.319 4.147 0.172 RESID 319 (K): CA 59.591 59.591 56.793 2.798 RESID 319 (K): CB 33.360 33.360 32.818 0.542 RESID 319 (K): H 7.734 7.734 7.426 0.308 RESID 320 (E): N 120.700 120.700 116.017 4.683 RESID 320 (E): HA 4.729 4.729 4.042 0.687 RESID 320 (E): CA 56.852 56.852 56.408 0.444 RESID 320 (E): CB 31.330 31.330 28.283 3.047 RESID 320 (E): H 7.913 7.913 7.824 0.089 RESID 321 (P): HA 4.881 4.881 4.446 0.435 RESID 321 (P): CA 65.677 65.677 64.577 1.100 RESID 321 (P): CB 37.046 37.046 31.690 5.356 RESID 322 (S): N 115.108 115.108 114.523 0.585 RESID 322 (S): HA 4.535 4.535 4.526 0.009 RESID 322 (S): CA 60.882 60.882 59.403 1.479 RESID 322 (S): CB 65.094 65.094 63.688 1.406 RESID 322 (S): H 7.945 7.945 8.291 -0.346 N HA C CA CB H RESID 300 (R): 1.873 0.208 ----- 1.646 ----- -0.318 RESID 301 (R): -0.709 0.128 ----- 5.754 3.250 0.070 RESID 305 (K): -1.602 0.127 ----- 3.719 ----- 0.203 RESID 306 (Y): 0.939 0.062 ----- 2.442 2.686 0.239 RESID 307 (K): 0.561 0.080 ----- 2.972 1.421 -0.577 RESID 308 (K): 0.018 -0.118 ----- 4.045 1.849 0.226 RESID 309 (V): -1.542 -0.009 ----- 3.005 3.288 0.182 RESID 310 (E): 0.089 0.324 ----- 2.682 1.442 0.059 RESID 311 (I): 2.933 0.295 ----- -3.234 -2.288 0.685 RESID 312 (K): 2.390 0.299 ----- -0.114 0.715 0.763 RESID 313 (E): 0.791 -0.041 ----- 2.945 1.499 -0.355 RESID 314 (L): 6.411 0.307 ----- 0.996 4.140 -0.019 RESID 315 (G): -0.710 ----- ----- 2.983 ----- 0.524 RESID 316 (E): -0.922 -0.106 ----- 3.684 ----- 0.857 RESID 317 (L): -0.284 -0.355 ----- 11.035 -0.266 0.808 RESID 318 (R): ----- 0.268 ----- 1.829 ----- -0.551 RESID 319 (K): 0.884 0.172 ----- 2.798 0.542 0.308 RESID 320 (E): 4.683 0.687 ----- 0.444 3.047 0.089 RESID 321 (P): ----- 0.435 ----- 1.100 5.356 ----- RESID 322 (S): 0.585 0.009 ----- 1.479 1.406 -0.346 DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 19 Average Difference: -0.681 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 22 Average Difference: -0.162 +/- 0.219 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: 3.652 ppm Count: 21 Average Difference: -2.580 +/- 2.648 ppm DATA CS_STAT_INFO CB RMS: 2.613 ppm Count: 16 Average Difference: -1.929 +/- 1.821 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 20 Average Difference: -0.125 +/- 0.447 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 299 (N): N 120.008 120.008 121.999 -1.991 RESID 299 (N): HA 4.761 4.761 4.629 0.132 RESID 299 (N): CA 56.500 56.500 54.196 2.304 RESID 299 (N): CB 41.171 41.171 38.462 2.709 RESID 299 (N): H 8.393 8.393 8.659 -0.266 RESID 300 (R): N 121.296 121.296 120.140 1.156 RESID 300 (R): HA 4.365 4.365 4.078 0.287 RESID 300 (R): CA 59.583 59.583 58.173 1.410 RESID 300 (R): H 8.131 8.131 8.293 -0.162 RESID 301 (R): N 117.866 117.866 118.065 -0.199 RESID 301 (R): HA 4.296 4.296 4.177 0.119 RESID 301 (R): CA 63.089 63.089 57.396 5.693 RESID 301 (R): CB 33.412 33.412 30.298 3.114 RESID 301 (R): H 7.871 7.871 8.198 -0.327 RESID 305 (K): N 121.459 121.459 123.377 -1.918 RESID 305 (K): HA 4.117 4.117 4.007 0.110 RESID 305 (K): CA 62.171 62.171 58.381 3.790 RESID 305 (K): H 7.998 7.998 7.879 0.119 RESID 306 (Y): N 117.845 117.845 117.837 0.008 RESID 306 (Y): HA 4.412 4.412 4.174 0.238 RESID 306 (Y): CA 62.792 62.792 61.380 1.412 RESID 306 (Y): CB 40.818 40.818 37.776 3.042 RESID 306 (Y): H 7.780 7.780 7.487 0.293 RESID 307 (K): N 120.607 120.607 118.393 2.214 RESID 307 (K): HA 4.132 4.132 4.111 0.021 RESID 307 (K): CA 62.066 62.066 58.392 3.674 RESID 307 (K): CB 33.394 33.394 32.008 1.386 RESID 307 (K): H 7.819 7.819 8.602 -0.783 RESID 308 (K): N 117.577 117.577 118.893 -1.316 RESID 308 (K): HA 4.038 4.038 4.213 -0.175 RESID 308 (K): CA 62.745 62.745 58.421 4.324 RESID 308 (K): CB 33.356 33.356 32.352 1.004 RESID 308 (K): H 7.794 7.794 7.540 0.254 RESID 309 (V): N 119.426 119.426 120.183 -0.757 RESID 309 (V): HA 3.698 3.698 3.702 -0.004 RESID 309 (V): CA 69.162 69.162 66.448 2.714 RESID 309 (V): CB 34.749 34.749 31.209 3.539 RESID 309 (V): H 7.620 7.620 7.991 -0.371 RESID 310 (E): N 120.337 120.337 119.343 0.994 RESID 310 (E): HA 4.290 4.290 4.052 0.238 RESID 310 (E): CA 62.540 62.540 59.375 3.165 RESID 310 (E): CB 31.174 31.174 29.659 1.515 RESID 310 (E): H 7.897 7.897 8.379 -0.482 RESID 311 (I): N 120.833 120.833 116.752 4.081 RESID 311 (I): HA 4.235 4.235 4.047 0.188 RESID 311 (I): CA 59.992 59.992 62.107 -2.115 RESID 311 (I): CB 35.179 35.179 38.235 -3.056 RESID 311 (I): H 8.071 8.071 7.360 0.711 RESID 312 (K): N 122.113 122.113 120.579 1.534 RESID 312 (K): HA 4.337 4.337 4.092 0.245 RESID 312 (K): CA 59.758 59.758 59.799 -0.041 RESID 312 (K): CB 33.375 33.375 32.722 0.653 RESID 312 (K): H 8.227 8.227 7.640 0.587 RESID 313 (E): N 120.155 120.155 119.823 0.332 RESID 313 (E): HA 4.054 4.054 4.110 -0.056 RESID 313 (E): CA 62.277 62.277 59.139 3.138 RESID 313 (E): CB 31.213 31.213 29.805 1.408 RESID 313 (E): H 7.985 7.985 7.994 -0.009 RESID 314 (L): N 124.697 124.697 120.190 4.507 RESID 314 (L): HA 4.451 4.451 4.224 0.227 RESID 314 (L): CA 57.620 57.620 56.046 1.574 RESID 314 (L): CB 45.776 45.776 41.555 4.221 RESID 314 (L): H 7.755 7.755 7.451 0.304 RESID 315 (G): N 106.124 106.124 105.424 0.700 RESID 315 (G): CA 49.700 49.700 46.758 2.942 RESID 315 (G): H 8.174 8.174 8.785 -0.611 RESID 316 (E): N 119.475 119.475 121.430 -1.955 RESID 316 (E): HA 4.109 4.109 4.064 0.045 RESID 316 (E): CA 62.040 62.040 58.935 3.105 RESID 316 (E): H 8.479 8.479 7.585 0.894 RESID 317 (L): N 119.181 119.181 117.419 1.762 RESID 317 (L): HA 3.804 3.804 4.499 -0.695 RESID 317 (L): CA 67.880 67.880 56.685 11.195 RESID 317 (L): CB 40.866 40.866 41.682 -0.816 RESID 317 (L): H 8.198 8.198 7.231 0.967 RESID 318 (R): HA 4.359 4.359 4.146 0.213 RESID 318 (R): CA 59.803 59.803 57.487 2.316 RESID 318 (R): H 7.293 7.293 7.791 -0.498 RESID 319 (K): N 119.759 119.759 118.550 1.209 RESID 319 (K): HA 4.319 4.319 4.149 0.170 RESID 319 (K): CA 59.591 59.591 57.337 2.254 RESID 319 (K): CB 33.360 33.360 32.831 0.529 RESID 319 (K): H 7.734 7.734 7.472 0.262 RESID 320 (E): N 120.700 120.700 116.192 4.508 RESID 320 (E): HA 4.729 4.729 4.130 0.599 RESID 320 (E): CA 56.852 56.852 56.465 0.387 RESID 320 (E): CB 31.330 31.330 28.255 3.075 RESID 320 (E): H 7.913 7.913 7.568 0.345 RESID 321 (P): HA 4.881 4.881 4.357 0.524 RESID 321 (P): CA 65.677 65.677 64.661 1.016 RESID 321 (P): CB 37.046 37.046 31.998 5.048 RESID 322 (S): N 115.108 115.108 113.878 1.230 RESID 322 (S): HA 4.535 4.535 4.480 0.055 RESID 322 (S): CA 60.882 60.882 60.165 0.717 RESID 322 (S): CB 65.094 65.094 63.663 1.431 RESID 322 (S): H 7.945 7.945 8.316 -0.371 N HA C CA CB H RESID 300 (R): 1.156 0.287 ----- 1.410 ----- -0.162 RESID 301 (R): -0.199 0.119 ----- 5.693 3.114 -0.327 RESID 305 (K): -1.918 0.110 ----- 3.790 ----- 0.119 RESID 306 (Y): 0.008 0.238 ----- 1.412 3.042 0.293 RESID 307 (K): 2.214 0.021 ----- 3.674 1.386 -0.783 RESID 308 (K): -1.316 -0.175 ----- 4.324 1.004 0.254 RESID 309 (V): -0.757 -0.004 ----- 2.714 3.539 -0.371 RESID 310 (E): 0.994 0.238 ----- 3.165 1.515 -0.482 RESID 311 (I): 4.081 0.188 ----- -2.115 -3.056 0.711 RESID 312 (K): 1.534 0.245 ----- -0.041 0.653 0.587 RESID 313 (E): 0.332 -0.056 ----- 3.138 1.408 -0.009 RESID 314 (L): 4.507 0.227 ----- 1.574 4.221 0.304 RESID 315 (G): 0.700 ----- ----- 2.942 ----- -0.611 RESID 316 (E): -1.955 0.045 ----- 3.105 ----- 0.894 RESID 317 (L): 1.762 -0.695 ----- 11.195 -0.816 0.967 RESID 318 (R): ----- 0.213 ----- 2.316 ----- -0.498 RESID 319 (K): 1.209 0.170 ----- 2.254 0.529 0.262 RESID 320 (E): 4.508 0.599 ----- 0.387 3.075 0.345 RESID 321 (P): ----- 0.524 ----- 1.016 5.048 ----- RESID 322 (S): 1.230 0.055 ----- 0.717 1.431 -0.371 DATA CS_STAT_INFO N RMS: 2.144 ppm Count: 19 Average Difference: -0.847 +/- 2.024 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 22 Average Difference: -0.137 +/- 0.254 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: 3.640 ppm Count: 21 Average Difference: -2.618 +/- 2.591 ppm DATA CS_STAT_INFO CB RMS: 2.640 ppm Count: 16 Average Difference: -1.800 +/- 1.995 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 20 Average Difference: -0.043 +/- 0.510 ppm