For BMRB entry 19678: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.040 125.040 125.670 -0.630 RESID 2 (K): HA 4.405 4.405 4.631 -0.226 RESID 2 (K): CA 56.331 56.331 56.145 0.186 RESID 2 (K): CB 33.207 33.207 34.213 -1.006 RESID 2 (K): H 8.762 8.762 8.279 0.483 RESID 3 (V): N 124.449 124.449 122.106 2.343 RESID 3 (V): HA 4.410 4.410 4.479 -0.069 RESID 3 (V): CA 59.966 59.966 59.265 0.701 RESID 3 (V): CB 32.666 32.666 31.445 1.222 RESID 3 (V): H 8.385 8.385 8.277 0.107 RESID 4 (P): HA 4.391 4.391 4.540 -0.149 RESID 4 (P): CA 63.555 63.555 62.853 0.702 RESID 5 (T): N 115.021 115.021 113.943 1.078 RESID 5 (T): HA 4.304 4.304 4.127 0.177 RESID 5 (T): CA 62.222 62.222 64.305 -2.083 RESID 5 (T): CB 69.945 69.945 68.725 1.220 RESID 5 (T): H 8.268 8.268 8.438 -0.170 RESID 6 (G): N 111.495 111.495 109.154 2.341 RESID 6 (G): CA 45.292 45.292 44.740 0.552 RESID 6 (G): H 8.444 8.444 8.087 0.357 RESID 7 (S): N 115.443 115.443 112.483 2.960 RESID 7 (S): HA 4.438 4.438 4.114 0.324 RESID 7 (S): CA 58.281 58.281 59.675 -1.394 RESID 7 (S): CB 64.041 64.041 61.295 2.746 RESID 7 (S): H 8.206 8.206 7.898 0.308 RESID 8 (N): N 121.386 121.386 116.724 4.662 RESID 8 (N): HA 4.972 4.972 4.871 0.101 RESID 8 (N): CA 51.517 51.517 52.322 -0.805 RESID 8 (N): CB 38.948 38.948 39.693 -0.745 RESID 8 (N): H 8.511 8.511 7.711 0.800 RESID 9 (P): HA 4.482 4.482 5.000 -0.518 RESID 9 (P): CA 63.274 63.274 62.997 0.277 RESID 10 (Q): N 120.225 120.225 119.966 0.259 RESID 10 (Q): HA 4.276 4.276 4.207 0.069 RESID 10 (Q): CA 55.859 55.859 57.127 -1.268 RESID 10 (Q): CB 29.518 29.518 29.598 -0.080 RESID 10 (Q): H 8.377 8.377 8.297 0.080 RESID 11 (K): N 122.970 122.970 115.590 7.380 RESID 11 (K): HA 4.309 4.309 4.349 -0.040 RESID 11 (K): CA 56.278 56.278 56.556 -0.278 RESID 11 (K): CB 33.212 33.212 32.150 1.062 RESID 11 (K): H 8.270 8.270 8.011 0.259 N HA C CA CB H RESID 3 (V): 2.343 -0.069 ----- 0.701 1.222 0.107 RESID 4 (P): ----- -0.149 ----- 0.702 ----- ----- RESID 5 (T): 1.078 0.177 ----- -2.083 1.220 -0.170 RESID 6 (G): 2.341 ----- ----- 0.552 ----- 0.357 RESID 7 (S): 2.960 0.324 ----- -1.394 2.746 0.308 RESID 8 (N): 4.662 0.101 ----- -0.805 -0.745 0.800 RESID 9 (P): ----- -0.518 ----- 0.277 ----- ----- RESID 10 (Q): 0.259 0.069 ----- -1.268 -0.080 0.080 RESID 11 (K): 7.380 -0.040 ----- -0.278 1.062 0.259 DATA CS_STAT_INFO N RMS: 3.492 ppm Count: 8 Average Difference: -2.549 +/- 2.552 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 10 Average Difference: 0.032 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 10 Average Difference: 0.341 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.374 ppm Count: 7 Average Difference: -0.631 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 8 Average Difference: -0.278 +/- 0.290 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.040 125.040 123.932 1.108 RESID 2 (K): HA 4.405 4.405 4.409 -0.004 RESID 2 (K): CA 56.331 56.331 56.284 0.047 RESID 2 (K): CB 33.207 33.207 31.720 1.487 RESID 2 (K): H 8.762 8.762 8.461 0.301 RESID 3 (V): N 124.449 124.449 119.160 5.289 RESID 3 (V): HA 4.410 4.410 4.599 -0.189 RESID 3 (V): CA 59.966 59.966 58.405 1.561 RESID 3 (V): CB 32.666 32.666 32.886 -0.221 RESID 3 (V): H 8.385 8.385 7.822 0.563 RESID 4 (P): HA 4.391 4.391 4.479 -0.088 RESID 4 (P): CA 63.555 63.555 64.407 -0.852 RESID 5 (T): N 115.021 115.021 112.197 2.824 RESID 5 (T): HA 4.304 4.304 4.321 -0.017 RESID 5 (T): CA 62.222 62.222 61.894 0.328 RESID 5 (T): CB 69.945 69.945 69.943 0.002 RESID 5 (T): H 8.268 8.268 7.707 0.561 RESID 6 (G): N 111.495 111.495 111.009 0.486 RESID 6 (G): CA 45.292 45.292 44.444 0.848 RESID 6 (G): H 8.444 8.444 8.046 0.398 RESID 7 (S): N 115.443 115.443 119.552 -4.109 RESID 7 (S): HA 4.438 4.438 4.392 0.046 RESID 7 (S): CA 58.281 58.281 58.739 -0.458 RESID 7 (S): CB 64.041 64.041 61.845 2.196 RESID 7 (S): H 8.206 8.206 8.400 -0.194 RESID 8 (N): N 121.386 121.386 119.976 1.410 RESID 8 (N): HA 4.972 4.972 4.530 0.442 RESID 8 (N): CA 51.517 51.517 53.973 -2.456 RESID 8 (N): CB 38.948 38.948 37.385 1.563 RESID 8 (N): H 8.511 8.511 8.159 0.352 RESID 9 (P): HA 4.482 4.482 4.642 -0.160 RESID 9 (P): CA 63.274 63.274 62.801 0.473 RESID 10 (Q): N 120.225 120.225 120.302 -0.077 RESID 10 (Q): HA 4.276 4.276 4.121 0.155 RESID 10 (Q): CA 55.859 55.859 56.158 -0.299 RESID 10 (Q): CB 29.518 29.518 28.415 1.103 RESID 10 (Q): H 8.377 8.377 8.383 -0.006 RESID 11 (K): N 122.970 122.970 116.190 6.780 RESID 11 (K): HA 4.309 4.309 3.912 0.397 RESID 11 (K): CA 56.278 56.278 57.502 -1.224 RESID 11 (K): CB 33.212 33.212 30.533 2.679 RESID 11 (K): H 8.270 8.270 8.574 -0.304 N HA C CA CB H RESID 3 (V): 5.289 -0.189 ----- 1.561 -0.221 0.563 RESID 4 (P): ----- -0.088 ----- -0.852 ----- ----- RESID 5 (T): 2.824 -0.017 ----- 0.328 0.002 0.561 RESID 6 (G): 0.486 ----- ----- 0.848 ----- 0.398 RESID 7 (S): -4.109 0.046 ----- -0.458 2.196 -0.194 RESID 8 (N): 1.410 0.442 ----- -2.456 1.563 0.352 RESID 9 (P): ----- -0.160 ----- 0.473 ----- ----- RESID 10 (Q): -0.077 0.155 ----- -0.299 1.103 -0.006 RESID 11 (K): 6.780 0.397 ----- -1.224 2.679 -0.304 DATA CS_STAT_INFO N RMS: 3.575 ppm Count: 8 Average Difference: -1.714 +/- 3.354 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 10 Average Difference: -0.082 +/- 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: 1.097 ppm Count: 10 Average Difference: 0.203 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.600 ppm Count: 7 Average Difference: -1.259 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 8 Average Difference: -0.209 +/- 0.335 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.040 125.040 122.418 2.622 RESID 2 (K): HA 4.405 4.405 4.289 0.116 RESID 2 (K): CA 56.331 56.331 57.086 -0.755 RESID 2 (K): CB 33.207 33.207 33.169 0.038 RESID 2 (K): H 8.762 8.762 8.374 0.388 RESID 3 (V): N 124.449 124.449 114.503 9.946 RESID 3 (V): HA 4.410 4.410 4.631 -0.221 RESID 3 (V): CA 59.966 59.966 58.824 1.142 RESID 3 (V): CB 32.666 32.666 31.213 1.453 RESID 3 (V): H 8.385 8.385 7.529 0.856 RESID 4 (P): HA 4.391 4.391 4.329 0.062 RESID 4 (P): CA 63.555 63.555 64.503 -0.948 RESID 5 (T): N 115.021 115.021 109.843 5.178 RESID 5 (T): HA 4.304 4.304 4.348 -0.044 RESID 5 (T): CA 62.222 62.222 60.940 1.282 RESID 5 (T): CB 69.945 69.945 70.393 -0.448 RESID 5 (T): H 8.268 8.268 7.544 0.724 RESID 6 (G): N 111.495 111.495 109.000 2.495 RESID 6 (G): CA 45.292 45.292 45.473 -0.181 RESID 6 (G): H 8.444 8.444 8.331 0.113 RESID 7 (S): N 115.443 115.443 118.365 -2.922 RESID 7 (S): HA 4.438 4.438 4.427 0.011 RESID 7 (S): CA 58.281 58.281 58.833 -0.552 RESID 7 (S): CB 64.041 64.041 63.146 0.895 RESID 7 (S): H 8.206 8.206 8.042 0.164 RESID 8 (N): N 121.386 121.386 121.642 -0.256 RESID 8 (N): HA 4.972 4.972 4.538 0.434 RESID 8 (N): CA 51.517 51.517 53.398 -1.881 RESID 8 (N): CB 38.948 38.948 37.215 1.733 RESID 8 (N): H 8.511 8.511 8.759 -0.248 RESID 9 (P): HA 4.482 4.482 4.811 -0.329 RESID 9 (P): CA 63.274 63.274 62.358 0.916 RESID 10 (Q): N 120.225 120.225 120.532 -0.307 RESID 10 (Q): HA 4.276 4.276 4.079 0.197 RESID 10 (Q): CA 55.859 55.859 57.645 -1.786 RESID 10 (Q): CB 29.518 29.518 28.845 0.673 RESID 10 (Q): H 8.377 8.377 8.424 -0.047 RESID 11 (K): N 122.970 122.970 113.433 9.537 RESID 11 (K): HA 4.309 4.309 4.271 0.038 RESID 11 (K): CA 56.278 56.278 56.472 -0.194 RESID 11 (K): CB 33.212 33.212 32.507 0.705 RESID 11 (K): H 8.270 8.270 8.238 0.032 N HA C CA CB H RESID 3 (V): 9.946 -0.221 ----- 1.142 1.453 0.856 RESID 4 (P): ----- 0.062 ----- -0.948 ----- ----- RESID 5 (T): 5.178 -0.044 ----- 1.282 -0.448 0.724 RESID 6 (G): 2.495 ----- ----- -0.181 ----- 0.113 RESID 7 (S): -2.922 0.011 ----- -0.552 0.895 0.164 RESID 8 (N): -0.256 0.434 ----- -1.881 1.733 -0.248 RESID 9 (P): ----- -0.329 ----- 0.916 ----- ----- RESID 10 (Q): -0.307 0.197 ----- -1.786 0.673 -0.047 RESID 11 (K): 9.537 0.038 ----- -0.194 0.705 0.032 DATA CS_STAT_INFO N RMS: 5.460 ppm Count: 8 Average Difference: -3.287 +/- 4.661 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 10 Average Difference: -0.038 +/- 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: 1.112 ppm Count: 10 Average Difference: 0.296 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 7 Average Difference: -0.721 +/- 0.756 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 8 Average Difference: -0.248 +/- 0.382 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.040 125.040 122.399 2.641 RESID 2 (K): HA 4.405 4.405 4.400 0.005 RESID 2 (K): CA 56.331 56.331 55.945 0.386 RESID 2 (K): CB 33.207 33.207 33.319 -0.112 RESID 2 (K): H 8.762 8.762 8.373 0.389 RESID 3 (V): N 124.449 124.449 126.545 -2.096 RESID 3 (V): HA 4.410 4.410 4.597 -0.187 RESID 3 (V): CA 59.966 59.966 59.196 0.770 RESID 3 (V): CB 32.666 32.666 32.375 0.291 RESID 3 (V): H 8.385 8.385 8.632 -0.247 RESID 4 (P): HA 4.391 4.391 4.509 -0.118 RESID 4 (P): CA 63.555 63.555 63.633 -0.077 RESID 5 (T): N 115.021 115.021 115.491 -0.470 RESID 5 (T): HA 4.304 4.304 4.486 -0.182 RESID 5 (T): CA 62.222 62.222 61.578 0.644 RESID 5 (T): CB 69.945 69.945 70.309 -0.364 RESID 5 (T): H 8.268 8.268 7.714 0.554 RESID 6 (G): N 111.495 111.495 113.495 -2.000 RESID 6 (G): CA 45.292 45.292 45.461 -0.169 RESID 6 (G): H 8.444 8.444 8.943 -0.499 RESID 7 (S): N 115.443 115.443 117.145 -1.702 RESID 7 (S): HA 4.438 4.438 4.458 -0.020 RESID 7 (S): CA 58.281 58.281 57.767 0.513 RESID 7 (S): CB 64.041 64.041 64.356 -0.315 RESID 7 (S): H 8.206 8.206 7.904 0.302 RESID 8 (N): N 121.386 121.386 121.535 -0.149 RESID 8 (N): HA 4.972 4.972 4.586 0.386 RESID 8 (N): CA 51.517 51.517 53.502 -1.985 RESID 8 (N): CB 38.948 38.948 38.465 0.483 RESID 8 (N): H 8.511 8.511 8.455 0.056 RESID 9 (P): HA 4.482 4.482 4.433 0.049 RESID 9 (P): CA 63.274 63.274 63.020 0.254 RESID 10 (Q): N 120.225 120.225 120.148 0.077 RESID 10 (Q): HA 4.276 4.276 4.253 0.023 RESID 10 (Q): CA 55.859 55.859 55.905 -0.046 RESID 10 (Q): CB 29.518 29.518 28.730 0.788 RESID 10 (Q): H 8.377 8.377 7.865 0.512 RESID 11 (K): N 122.970 122.970 118.374 4.596 RESID 11 (K): HA 4.309 4.309 3.924 0.385 RESID 11 (K): CA 56.278 56.278 58.303 -2.025 RESID 11 (K): CB 33.212 33.212 30.633 2.579 RESID 11 (K): H 8.270 8.270 8.490 -0.220 N HA C CA CB H RESID 3 (V): -2.096 -0.187 ----- 0.770 0.291 -0.247 RESID 4 (P): ----- -0.118 ----- -0.077 ----- ----- RESID 5 (T): -0.470 -0.182 ----- 0.644 -0.364 0.554 RESID 6 (G): -2.000 ----- ----- -0.169 ----- -0.499 RESID 7 (S): -1.702 -0.020 ----- 0.513 -0.315 0.302 RESID 8 (N): -0.149 0.386 ----- -1.985 0.483 0.056 RESID 9 (P): ----- 0.049 ----- 0.254 ----- ----- RESID 10 (Q): 0.077 0.023 ----- -0.046 0.788 0.512 RESID 11 (K): 4.596 0.385 ----- -2.025 2.579 -0.220 DATA CS_STAT_INFO N RMS: 2.226 ppm Count: 8 Average Difference: -0.112 +/- 2.377 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 10 Average Difference: -0.037 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 10 Average Difference: 0.173 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 7 Average Difference: -0.479 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 8 Average Difference: -0.106 +/- 0.393 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.040 125.040 121.701 3.339 RESID 2 (K): HA 4.405 4.405 4.131 0.274 RESID 2 (K): CA 56.331 56.331 56.413 -0.082 RESID 2 (K): CB 33.207 33.207 32.706 0.501 RESID 2 (K): H 8.762 8.762 8.434 0.328 RESID 3 (V): N 124.449 124.449 119.065 5.384 RESID 3 (V): HA 4.410 4.410 3.855 0.555 RESID 3 (V): CA 59.966 59.966 62.026 -2.060 RESID 3 (V): CB 32.666 32.666 30.789 1.877 RESID 3 (V): H 8.385 8.385 8.482 -0.097 RESID 4 (P): HA 4.391 4.391 4.450 -0.059 RESID 4 (P): CA 63.555 63.555 65.475 -1.920 RESID 5 (T): N 115.021 115.021 109.918 5.103 RESID 5 (T): HA 4.304 4.304 4.483 -0.179 RESID 5 (T): CA 62.222 62.222 61.993 0.229 RESID 5 (T): CB 69.945 69.945 68.576 1.369 RESID 5 (T): H 8.268 8.268 7.664 0.604 RESID 6 (G): N 111.495 111.495 117.890 -6.395 RESID 6 (G): CA 45.292 45.292 45.741 -0.449 RESID 6 (G): H 8.444 8.444 8.600 -0.156 RESID 7 (S): N 115.443 115.443 119.213 -3.770 RESID 7 (S): HA 4.438 4.438 4.518 -0.080 RESID 7 (S): CA 58.281 58.281 57.875 0.406 RESID 7 (S): CB 64.041 64.041 64.354 -0.313 RESID 7 (S): H 8.206 8.206 8.285 -0.079 RESID 8 (N): N 121.386 121.386 123.040 -1.654 RESID 8 (N): HA 4.972 4.972 5.002 -0.030 RESID 8 (N): CA 51.517 51.517 50.716 0.801 RESID 8 (N): CB 38.948 38.948 38.766 0.182 RESID 8 (N): H 8.511 8.511 8.647 -0.136 RESID 9 (P): HA 4.482 4.482 4.552 -0.070 RESID 9 (P): CA 63.274 63.274 62.629 0.645 RESID 10 (Q): N 120.225 120.225 122.643 -2.418 RESID 10 (Q): HA 4.276 4.276 4.082 0.194 RESID 10 (Q): CA 55.859 55.859 57.949 -2.090 RESID 10 (Q): CB 29.518 29.518 29.307 0.211 RESID 10 (Q): H 8.377 8.377 8.315 0.062 RESID 11 (K): N 122.970 122.970 113.053 9.917 RESID 11 (K): HA 4.309 4.309 4.239 0.070 RESID 11 (K): CA 56.278 56.278 56.556 -0.278 RESID 11 (K): CB 33.212 33.212 31.575 1.637 RESID 11 (K): H 8.270 8.270 8.508 -0.238 N HA C CA CB H RESID 3 (V): 5.384 0.555 ----- -2.060 1.877 -0.097 RESID 4 (P): ----- -0.059 ----- -1.920 ----- ----- RESID 5 (T): 5.103 -0.179 ----- 0.229 1.369 0.604 RESID 6 (G): -6.395 ----- ----- -0.449 ----- -0.156 RESID 7 (S): -3.770 -0.080 ----- 0.406 -0.313 -0.079 RESID 8 (N): -1.654 -0.030 ----- 0.801 0.182 -0.136 RESID 9 (P): ----- -0.070 ----- 0.645 ----- ----- RESID 10 (Q): -2.418 0.194 ----- -2.090 0.211 0.062 RESID 11 (K): 9.917 0.070 ----- -0.278 1.637 -0.238 DATA CS_STAT_INFO N RMS: 5.341 ppm Count: 8 Average Difference: -1.188 +/- 5.567 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 10 Average Difference: -0.111 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 10 Average Difference: 0.480 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 7 Average Difference: -0.781 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.272 ppm Count: 8 Average Difference: -0.036 +/- 0.288 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.040 125.040 123.884 1.156 RESID 2 (K): HA 4.405 4.405 4.567 -0.162 RESID 2 (K): CA 56.331 56.331 55.915 0.416 RESID 2 (K): CB 33.207 33.207 32.904 0.303 RESID 2 (K): H 8.762 8.762 8.178 0.584 RESID 3 (V): N 124.449 124.449 122.872 1.577 RESID 3 (V): HA 4.410 4.410 4.284 0.126 RESID 3 (V): CA 59.966 59.966 59.305 0.661 RESID 3 (V): CB 32.666 32.666 31.575 1.091 RESID 3 (V): H 8.385 8.385 8.016 0.369 RESID 4 (P): HA 4.391 4.391 4.627 -0.236 RESID 4 (P): CA 63.555 63.555 62.062 1.493 RESID 5 (T): N 115.021 115.021 114.952 0.069 RESID 5 (T): HA 4.304 4.304 4.127 0.177 RESID 5 (T): CA 62.222 62.222 64.128 -1.906 RESID 5 (T): CB 69.945 69.945 68.362 1.583 RESID 5 (T): H 8.268 8.268 8.218 0.050 RESID 6 (G): N 111.495 111.495 114.247 -2.752 RESID 6 (G): CA 45.292 45.292 44.537 0.755 RESID 6 (G): H 8.444 8.444 8.111 0.333 RESID 7 (S): N 115.443 115.443 115.574 -0.131 RESID 7 (S): HA 4.438 4.438 4.353 0.085 RESID 7 (S): CA 58.281 58.281 57.914 0.367 RESID 7 (S): CB 64.041 64.041 62.204 1.837 RESID 7 (S): H 8.206 8.206 8.338 -0.132 RESID 8 (N): N 121.386 121.386 119.441 1.945 RESID 8 (N): HA 4.972 4.972 4.480 0.492 RESID 8 (N): CA 51.517 51.517 53.487 -1.970 RESID 8 (N): CB 38.948 38.948 37.661 1.287 RESID 8 (N): H 8.511 8.511 8.250 0.261 RESID 9 (P): HA 4.482 4.482 4.421 0.061 RESID 9 (P): CA 63.274 63.274 62.882 0.392 RESID 10 (Q): N 120.225 120.225 116.571 3.654 RESID 10 (Q): HA 4.276 4.276 4.346 -0.070 RESID 10 (Q): CA 55.859 55.859 55.729 0.130 RESID 10 (Q): CB 29.518 29.518 28.223 1.295 RESID 10 (Q): H 8.377 8.377 7.823 0.554 RESID 11 (K): N 122.970 122.970 121.386 1.584 RESID 11 (K): HA 4.309 4.309 4.140 0.169 RESID 11 (K): CA 56.278 56.278 56.523 -0.245 RESID 11 (K): CB 33.212 33.212 30.993 2.219 RESID 11 (K): H 8.270 8.270 7.931 0.339 N HA C CA CB H RESID 3 (V): 1.577 0.126 ----- 0.661 1.091 0.369 RESID 4 (P): ----- -0.236 ----- 1.493 ----- ----- RESID 5 (T): 0.069 0.177 ----- -1.906 1.583 0.050 RESID 6 (G): -2.752 ----- ----- 0.755 ----- 0.333 RESID 7 (S): -0.131 0.085 ----- 0.367 1.837 -0.132 RESID 8 (N): 1.945 0.492 ----- -1.970 1.287 0.261 RESID 9 (P): ----- 0.061 ----- 0.392 ----- ----- RESID 10 (Q): 3.654 -0.070 ----- 0.130 1.295 0.554 RESID 11 (K): 1.584 0.169 ----- -0.245 2.219 0.339 DATA CS_STAT_INFO N RMS: 1.970 ppm Count: 8 Average Difference: -0.888 +/- 1.881 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 10 Average Difference: -0.088 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 10 Average Difference: -0.009 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 7 Average Difference: -1.374 +/- 0.607 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 8 Average Difference: -0.295 +/- 0.240 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.040 125.040 120.259 4.781 RESID 2 (K): HA 4.405 4.405 4.530 -0.125 RESID 2 (K): CA 56.331 56.331 55.569 0.762 RESID 2 (K): CB 33.207 33.207 34.053 -0.846 RESID 2 (K): H 8.762 8.762 7.812 0.950 RESID 3 (V): N 124.449 124.449 120.662 3.787 RESID 3 (V): HA 4.410 4.410 3.912 0.498 RESID 3 (V): CA 59.966 59.966 62.192 -2.226 RESID 3 (V): CB 32.666 32.666 30.785 1.881 RESID 3 (V): H 8.385 8.385 8.531 -0.146 RESID 4 (P): HA 4.391 4.391 4.651 -0.260 RESID 4 (P): CA 63.555 63.555 62.360 1.195 RESID 5 (T): N 115.021 115.021 114.153 0.868 RESID 5 (T): HA 4.304 4.304 4.121 0.183 RESID 5 (T): CA 62.222 62.222 63.384 -1.162 RESID 5 (T): CB 69.945 69.945 68.877 1.068 RESID 5 (T): H 8.268 8.268 8.235 0.033 RESID 6 (G): N 111.495 111.495 113.041 -1.546 RESID 6 (G): CA 45.292 45.292 44.460 0.832 RESID 6 (G): H 8.444 8.444 7.902 0.542 RESID 7 (S): N 115.443 115.443 118.057 -2.614 RESID 7 (S): HA 4.438 4.438 4.503 -0.065 RESID 7 (S): CA 58.281 58.281 57.469 0.812 RESID 7 (S): CB 64.041 64.041 61.563 2.478 RESID 7 (S): H 8.206 8.206 8.429 -0.223 RESID 8 (N): N 121.386 121.386 119.465 1.921 RESID 8 (N): HA 4.972 4.972 4.525 0.447 RESID 8 (N): CA 51.517 51.517 53.448 -1.931 RESID 8 (N): CB 38.948 38.948 39.346 -0.398 RESID 8 (N): H 8.511 8.511 7.885 0.626 RESID 9 (P): HA 4.482 4.482 4.604 -0.122 RESID 9 (P): CA 63.274 63.274 62.984 0.290 RESID 10 (Q): N 120.225 120.225 119.598 0.627 RESID 10 (Q): HA 4.276 4.276 4.235 0.041 RESID 10 (Q): CA 55.859 55.859 57.191 -1.332 RESID 10 (Q): CB 29.518 29.518 29.170 0.348 RESID 10 (Q): H 8.377 8.377 8.254 0.123 RESID 11 (K): N 122.970 122.970 116.513 6.457 RESID 11 (K): HA 4.309 4.309 4.476 -0.167 RESID 11 (K): CA 56.278 56.278 56.178 0.100 RESID 11 (K): CB 33.212 33.212 32.194 1.018 RESID 11 (K): H 8.270 8.270 8.120 0.150 N HA C CA CB H RESID 3 (V): 3.787 0.498 ----- -2.226 1.881 -0.146 RESID 4 (P): ----- -0.260 ----- 1.195 ----- ----- RESID 5 (T): 0.868 0.183 ----- -1.162 1.068 0.033 RESID 6 (G): -1.546 ----- ----- 0.832 ----- 0.542 RESID 7 (S): -2.614 -0.065 ----- 0.812 2.478 -0.223 RESID 8 (N): 1.921 0.447 ----- -1.931 -0.398 0.626 RESID 9 (P): ----- -0.122 ----- 0.290 ----- ----- RESID 10 (Q): 0.627 0.041 ----- -1.332 0.348 0.123 RESID 11 (K): 6.457 -0.167 ----- 0.100 1.018 0.150 DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 8 Average Difference: -1.785 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 10 Average Difference: -0.057 +/- 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: 1.235 ppm Count: 10 Average Difference: 0.266 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.355 ppm Count: 7 Average Difference: -0.793 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 8 Average Difference: -0.257 +/- 0.409 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.040 125.040 119.769 5.271 RESID 2 (K): HA 4.405 4.405 4.204 0.201 RESID 2 (K): CA 56.331 56.331 57.800 -1.469 RESID 2 (K): CB 33.207 33.207 32.406 0.801 RESID 2 (K): H 8.762 8.762 8.436 0.326 RESID 3 (V): N 124.449 124.449 111.937 12.512 RESID 3 (V): HA 4.410 4.410 4.523 -0.113 RESID 3 (V): CA 59.966 59.966 59.863 0.103 RESID 3 (V): CB 32.666 32.666 31.539 1.127 RESID 3 (V): H 8.385 8.385 7.728 0.657 RESID 4 (P): HA 4.391 4.391 4.608 -0.217 RESID 4 (P): CA 63.555 63.555 63.932 -0.377 RESID 5 (T): N 115.021 115.021 112.156 2.865 RESID 5 (T): HA 4.304 4.304 4.435 -0.131 RESID 5 (T): CA 62.222 62.222 61.268 0.954 RESID 5 (T): CB 69.945 69.945 70.557 -0.612 RESID 5 (T): H 8.268 8.268 7.402 0.866 RESID 6 (G): N 111.495 111.495 114.273 -2.778 RESID 6 (G): CA 45.292 45.292 45.798 -0.506 RESID 6 (G): H 8.444 8.444 8.429 0.015 RESID 7 (S): N 115.443 115.443 117.285 -1.842 RESID 7 (S): HA 4.438 4.438 4.380 0.058 RESID 7 (S): CA 58.281 58.281 58.410 -0.129 RESID 7 (S): CB 64.041 64.041 63.201 0.840 RESID 7 (S): H 8.206 8.206 8.421 -0.215 RESID 8 (N): N 121.386 121.386 117.792 3.594 RESID 8 (N): HA 4.972 4.972 4.967 0.005 RESID 8 (N): CA 51.517 51.517 52.387 -0.870 RESID 8 (N): CB 38.948 38.948 40.011 -1.063 RESID 8 (N): H 8.511 8.511 7.610 0.901 RESID 9 (P): HA 4.482 4.482 4.522 -0.040 RESID 9 (P): CA 63.274 63.274 63.037 0.237 RESID 10 (Q): N 120.225 120.225 116.780 3.445 RESID 10 (Q): HA 4.276 4.276 4.283 -0.007 RESID 10 (Q): CA 55.859 55.859 55.401 0.458 RESID 10 (Q): CB 29.518 29.518 28.167 1.351 RESID 10 (Q): H 8.377 8.377 8.171 0.206 RESID 11 (K): N 122.970 122.970 121.490 1.480 RESID 11 (K): HA 4.309 4.309 4.117 0.192 RESID 11 (K): CA 56.278 56.278 57.053 -0.775 RESID 11 (K): CB 33.212 33.212 32.111 1.101 RESID 11 (K): H 8.270 8.270 8.045 0.225 N HA C CA CB H RESID 3 (V): 12.512 -0.113 ----- 0.103 1.127 0.657 RESID 4 (P): ----- -0.217 ----- -0.377 ----- ----- RESID 5 (T): 2.865 -0.131 ----- 0.954 -0.612 0.866 RESID 6 (G): -2.778 ----- ----- -0.506 ----- 0.015 RESID 7 (S): -1.842 0.058 ----- -0.129 0.840 -0.215 RESID 8 (N): 3.594 0.005 ----- -0.870 -1.063 0.901 RESID 9 (P): ----- -0.040 ----- 0.237 ----- ----- RESID 10 (Q): 3.445 -0.007 ----- 0.458 1.351 0.206 RESID 11 (K): 1.480 0.192 ----- -0.775 1.101 0.225 DATA CS_STAT_INFO N RMS: 5.369 ppm Count: 8 Average Difference: -3.068 +/- 4.710 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 10 Average Difference: -0.036 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.715 ppm Count: 10 Average Difference: 0.238 +/- 0.711 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 7 Average Difference: -0.506 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 8 Average Difference: -0.373 +/- 0.401 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.040 125.040 121.278 3.762 RESID 2 (K): HA 4.405 4.405 4.467 -0.062 RESID 2 (K): CA 56.331 56.331 55.719 0.612 RESID 2 (K): CB 33.207 33.207 34.012 -0.805 RESID 2 (K): H 8.762 8.762 8.517 0.245 RESID 3 (V): N 124.449 124.449 119.630 4.819 RESID 3 (V): HA 4.410 4.410 3.899 0.511 RESID 3 (V): CA 59.966 59.966 61.943 -1.977 RESID 3 (V): CB 32.666 32.666 31.376 1.290 RESID 3 (V): H 8.385 8.385 8.557 -0.172 RESID 4 (P): HA 4.391 4.391 4.381 0.010 RESID 4 (P): CA 63.555 63.555 64.747 -1.192 RESID 5 (T): N 115.021 115.021 111.074 3.947 RESID 5 (T): HA 4.304 4.304 4.414 -0.110 RESID 5 (T): CA 62.222 62.222 62.040 0.182 RESID 5 (T): CB 69.945 69.945 69.581 0.364 RESID 5 (T): H 8.268 8.268 7.762 0.506 RESID 6 (G): N 111.495 111.495 114.489 -2.994 RESID 6 (G): CA 45.292 45.292 44.666 0.625 RESID 6 (G): H 8.444 8.444 7.998 0.446 RESID 7 (S): N 115.443 115.443 114.886 0.557 RESID 7 (S): HA 4.438 4.438 4.334 0.104 RESID 7 (S): CA 58.281 58.281 59.966 -1.685 RESID 7 (S): CB 64.041 64.041 63.667 0.374 RESID 7 (S): H 8.206 8.206 8.770 -0.564 RESID 8 (N): N 121.386 121.386 114.132 7.254 RESID 8 (N): HA 4.972 4.972 4.977 -0.005 RESID 8 (N): CA 51.517 51.517 51.432 0.085 RESID 8 (N): CB 38.948 38.948 37.300 1.649 RESID 8 (N): H 8.511 8.511 8.099 0.412 RESID 9 (P): HA 4.482 4.482 4.748 -0.266 RESID 9 (P): CA 63.274 63.274 62.572 0.702 RESID 10 (Q): N 120.225 120.225 119.219 1.006 RESID 10 (Q): HA 4.276 4.276 4.149 0.127 RESID 10 (Q): CA 55.859 55.859 57.468 -1.609 RESID 10 (Q): CB 29.518 29.518 29.124 0.394 RESID 10 (Q): H 8.377 8.377 8.418 -0.041 RESID 11 (K): N 122.970 122.970 114.290 8.680 RESID 11 (K): HA 4.309 4.309 4.330 -0.021 RESID 11 (K): CA 56.278 56.278 56.229 0.049 RESID 11 (K): CB 33.212 33.212 31.615 1.597 RESID 11 (K): H 8.270 8.270 8.008 0.262 N HA C CA CB H RESID 3 (V): 4.819 0.511 ----- -1.977 1.290 -0.172 RESID 4 (P): ----- 0.010 ----- -1.192 ----- ----- RESID 5 (T): 3.947 -0.110 ----- 0.182 0.364 0.506 RESID 6 (G): -2.994 ----- ----- 0.625 ----- 0.446 RESID 7 (S): 0.557 0.104 ----- -1.685 0.374 -0.564 RESID 8 (N): 7.254 -0.005 ----- 0.085 1.649 0.412 RESID 9 (P): ----- -0.266 ----- 0.702 ----- ----- RESID 10 (Q): 1.006 0.127 ----- -1.609 0.394 -0.041 RESID 11 (K): 8.680 -0.021 ----- 0.049 1.597 0.262 DATA CS_STAT_INFO N RMS: 4.889 ppm Count: 8 Average Difference: -3.379 +/- 3.777 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 10 Average Difference: -0.037 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 10 Average Difference: 0.421 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 7 Average Difference: -0.695 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 8 Average Difference: -0.137 +/- 0.369 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): N 125.040 125.040 121.735 3.305 RESID 2 (K): HA 4.405 4.405 4.197 0.208 RESID 2 (K): CA 56.331 56.331 56.806 -0.475 RESID 2 (K): CB 33.207 33.207 32.611 0.596 RESID 2 (K): H 8.762 8.762 8.102 0.660 RESID 3 (V): N 124.449 124.449 116.269 8.180 RESID 3 (V): HA 4.410 4.410 4.010 0.400 RESID 3 (V): CA 59.966 59.966 61.536 -1.570 RESID 3 (V): CB 32.666 32.666 29.989 2.677 RESID 3 (V): H 8.385 8.385 8.137 0.248 RESID 4 (P): HA 4.391 4.391 4.557 -0.166 RESID 4 (P): CA 63.555 63.555 62.109 1.446 RESID 5 (T): N 115.021 115.021 115.108 -0.087 RESID 5 (T): HA 4.304 4.304 4.374 -0.070 RESID 5 (T): CA 62.222 62.222 63.332 -1.110 RESID 5 (T): CB 69.945 69.945 68.391 1.554 RESID 5 (T): H 8.268 8.268 8.205 0.063 RESID 6 (G): N 111.495 111.495 113.772 -2.277 RESID 6 (G): CA 45.292 45.292 45.556 -0.264 RESID 6 (G): H 8.444 8.444 8.044 0.400 RESID 7 (S): N 115.443 115.443 116.019 -0.576 RESID 7 (S): HA 4.438 4.438 4.196 0.242 RESID 7 (S): CA 58.281 58.281 59.253 -0.972 RESID 7 (S): CB 64.041 64.041 62.440 1.601 RESID 7 (S): H 8.206 8.206 8.054 0.152 RESID 8 (N): N 121.386 121.386 116.171 5.215 RESID 8 (N): HA 4.972 4.972 4.513 0.459 RESID 8 (N): CA 51.517 51.517 53.694 -2.177 RESID 8 (N): CB 38.948 38.948 37.969 0.979 RESID 8 (N): H 8.511 8.511 8.553 -0.042 RESID 9 (P): HA 4.482 4.482 4.598 -0.116 RESID 9 (P): CA 63.274 63.274 62.554 0.720 RESID 10 (Q): N 120.225 120.225 123.153 -2.928 RESID 10 (Q): HA 4.276 4.276 4.148 0.128 RESID 10 (Q): CA 55.859 55.859 56.770 -0.911 RESID 10 (Q): CB 29.518 29.518 29.378 0.140 RESID 10 (Q): H 8.377 8.377 8.218 0.159 RESID 11 (K): N 122.970 122.970 115.124 7.846 RESID 11 (K): HA 4.309 4.309 4.153 0.156 RESID 11 (K): CA 56.278 56.278 56.995 -0.717 RESID 11 (K): CB 33.212 33.212 31.655 1.557 RESID 11 (K): H 8.270 8.270 8.620 -0.350 N HA C CA CB H RESID 3 (V): 8.180 0.400 ----- -1.570 2.677 0.248 RESID 4 (P): ----- -0.166 ----- 1.446 ----- ----- RESID 5 (T): -0.087 -0.070 ----- -1.110 1.554 0.063 RESID 6 (G): -2.277 ----- ----- -0.264 ----- 0.400 RESID 7 (S): -0.576 0.242 ----- -0.972 1.601 0.152 RESID 8 (N): 5.215 0.459 ----- -2.177 0.979 -0.042 RESID 9 (P): ----- -0.116 ----- 0.720 ----- ----- RESID 10 (Q): -2.928 0.128 ----- -0.911 0.140 0.159 RESID 11 (K): 7.846 0.156 ----- -0.717 1.557 -0.350 DATA CS_STAT_INFO N RMS: 4.752 ppm Count: 8 Average Difference: -2.335 +/- 4.425 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 10 Average Difference: -0.129 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 10 Average Difference: 0.603 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 1.507 ppm Count: 7 Average Difference: -1.301 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.323 ppm Count: 8 Average Difference: -0.161 +/- 0.299 ppm