For BMRB entry 25186: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 125.249 -0.632 RESID 5 (D): HA 5.091 5.091 4.846 0.245 RESID 5 (D): CA 50.787 50.787 52.940 -2.153 RESID 5 (D): CB 42.222 42.222 41.015 1.207 RESID 5 (D): H 8.296 8.296 7.617 0.679 RESID 6 (P): HA 4.357 4.357 4.417 -0.060 RESID 6 (P): CA 64.675 64.675 64.243 0.433 RESID 6 (P): CB 32.325 32.325 31.979 0.346 RESID 7 (R): N 116.037 116.037 116.823 -0.786 RESID 7 (R): HA 4.254 4.254 4.292 -0.038 RESID 7 (R): CA 56.622 56.622 55.462 1.161 RESID 7 (R): CB 29.731 29.731 29.483 0.248 RESID 7 (R): H 8.528 8.528 8.221 0.307 RESID 8 (C): N 120.399 120.399 118.720 1.679 RESID 8 (C): HA 4.363 4.363 4.217 0.146 RESID 8 (C): CA 55.565 55.565 60.391 -4.826 RESID 8 (C): CB 40.575 40.575 27.449 13.126 RESID 8 (C): H 7.957 7.957 7.525 0.432 RESID 9 (R): N 125.480 125.480 124.408 1.072 RESID 9 (R): HA 4.075 4.075 4.120 -0.045 RESID 9 (R): CA 57.743 57.743 58.439 -0.696 RESID 9 (R): CB 29.921 29.921 30.714 -0.793 RESID 9 (R): H 8.552 8.552 8.803 -0.251 RESID 10 (Y): N 117.831 117.831 116.088 1.743 RESID 10 (Y): HA 4.771 4.771 4.755 0.016 RESID 10 (Y): CA 55.783 55.783 56.063 -0.280 RESID 10 (Y): CB 39.367 39.367 39.832 -0.465 RESID 10 (Y): H 7.339 7.339 7.465 -0.126 N HA C CA CB H RESID 6 (P): ----- -0.060 ----- 0.433 0.346 ----- RESID 7 (R): -0.786 -0.038 ----- 1.161 0.248 0.307 RESID 8 (C): 1.679 0.146 ----- -4.826 13.126 0.432 RESID 9 (R): 1.072 -0.045 ----- -0.696 -0.793 -0.251 RESID 10 (Y): 1.743 0.016 ----- -0.280 -0.465 -0.126 DATA CS_STAT_INFO N RMS: 1.267 ppm Count: 5 Average Difference: -0.615 +/- 1.238 ppm DATA CS_STAT_INFO HA RMS: 0.121 ppm Count: 6 Average Difference: -0.044 +/- 0.124 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: 2.237 ppm Count: 6 Average Difference: 1.060 +/- 2.158 ppm DATA CS_STAT_INFO CB RMS: 5.397 ppm Count: 6 Average Difference: -2.278 +/- 5.360 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 5 Average Difference: -0.208 +/- 0.389 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 124.542 0.075 RESID 5 (D): HA 5.091 5.091 4.792 0.299 RESID 5 (D): CA 50.787 50.787 52.821 -2.034 RESID 5 (D): CB 42.222 42.222 41.348 0.874 RESID 5 (D): H 8.296 8.296 8.033 0.263 RESID 6 (P): HA 4.357 4.357 4.441 -0.084 RESID 6 (P): CA 64.675 64.675 64.380 0.295 RESID 6 (P): CB 32.325 32.325 32.090 0.235 RESID 7 (R): N 116.037 116.037 117.242 -1.205 RESID 7 (R): HA 4.254 4.254 4.365 -0.111 RESID 7 (R): CA 56.622 56.622 55.421 1.201 RESID 7 (R): CB 29.731 29.731 29.900 -0.169 RESID 7 (R): H 8.528 8.528 8.370 0.158 RESID 8 (C): N 120.399 120.399 119.121 1.278 RESID 8 (C): HA 4.363 4.363 4.229 0.134 RESID 8 (C): CA 55.565 55.565 60.332 -4.767 RESID 8 (C): CB 40.575 40.575 27.479 13.097 RESID 8 (C): H 7.957 7.957 7.460 0.497 RESID 9 (R): N 125.480 125.480 125.755 -0.275 RESID 9 (R): HA 4.075 4.075 4.118 -0.043 RESID 9 (R): CA 57.743 57.743 57.930 -0.187 RESID 9 (R): CB 29.921 29.921 30.537 -0.616 RESID 9 (R): H 8.552 8.552 8.784 -0.232 RESID 10 (Y): N 117.831 117.831 116.971 0.860 RESID 10 (Y): HA 4.771 4.771 4.778 -0.007 RESID 10 (Y): CA 55.783 55.783 56.118 -0.335 RESID 10 (Y): CB 39.367 39.367 39.859 -0.492 RESID 10 (Y): H 7.339 7.339 7.205 0.134 N HA C CA CB H RESID 6 (P): ----- -0.084 ----- 0.295 0.235 ----- RESID 7 (R): -1.205 -0.111 ----- 1.201 -0.169 0.158 RESID 8 (C): 1.278 0.134 ----- -4.767 13.097 0.497 RESID 9 (R): -0.275 -0.043 ----- -0.187 -0.616 -0.232 RESID 10 (Y): 0.860 -0.007 ----- -0.335 -0.492 0.134 DATA CS_STAT_INFO N RMS: 0.884 ppm Count: 5 Average Difference: -0.147 +/- 0.975 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 6 Average Difference: -0.031 +/- 0.157 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: 2.181 ppm Count: 6 Average Difference: 0.971 +/- 2.139 ppm DATA CS_STAT_INFO CB RMS: 5.369 ppm Count: 6 Average Difference: -2.155 +/- 5.388 ppm DATA CS_STAT_INFO HN RMS: 0.287 ppm Count: 5 Average Difference: -0.164 +/- 0.264 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 123.316 1.301 RESID 5 (D): HA 5.091 5.091 4.982 0.109 RESID 5 (D): CA 50.787 50.787 51.888 -1.101 RESID 5 (D): CB 42.222 42.222 42.331 -0.109 RESID 5 (D): H 8.296 8.296 7.711 0.585 RESID 6 (P): HA 4.357 4.357 4.358 -0.001 RESID 6 (P): CA 64.675 64.675 64.332 0.343 RESID 6 (P): CB 32.325 32.325 32.022 0.303 RESID 7 (R): N 116.037 116.037 116.864 -0.827 RESID 7 (R): HA 4.254 4.254 4.216 0.038 RESID 7 (R): CA 56.622 56.622 56.590 0.032 RESID 7 (R): CB 29.731 29.731 29.938 -0.207 RESID 7 (R): H 8.528 8.528 8.073 0.455 RESID 8 (C): N 120.399 120.399 118.833 1.566 RESID 8 (C): HA 4.363 4.363 4.284 0.079 RESID 8 (C): CA 55.565 55.565 59.545 -3.980 RESID 8 (C): CB 40.575 40.575 27.773 12.802 RESID 8 (C): H 7.957 7.957 7.587 0.370 RESID 9 (R): N 125.480 125.480 122.349 3.131 RESID 9 (R): HA 4.075 4.075 4.094 -0.019 RESID 9 (R): CA 57.743 57.743 58.443 -0.700 RESID 9 (R): CB 29.921 29.921 30.541 -0.620 RESID 9 (R): H 8.552 8.552 8.643 -0.091 RESID 10 (Y): N 117.831 117.831 116.709 1.122 RESID 10 (Y): HA 4.771 4.771 4.774 -0.003 RESID 10 (Y): CA 55.783 55.783 55.855 -0.072 RESID 10 (Y): CB 39.367 39.367 39.730 -0.363 RESID 10 (Y): H 7.339 7.339 7.212 0.127 N HA C CA CB H RESID 6 (P): ----- -0.001 ----- 0.343 0.303 ----- RESID 7 (R): -0.827 0.038 ----- 0.032 -0.207 0.455 RESID 8 (C): 1.566 0.079 ----- -3.980 12.802 0.370 RESID 9 (R): 3.131 -0.019 ----- -0.700 -0.620 -0.091 RESID 10 (Y): 1.122 -0.003 ----- -0.072 -0.363 0.127 DATA CS_STAT_INFO N RMS: 1.783 ppm Count: 5 Average Difference: -1.259 +/- 1.412 ppm DATA CS_STAT_INFO HA RMS: 0.057 ppm Count: 6 Average Difference: -0.034 +/- 0.051 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: 1.716 ppm Count: 6 Average Difference: 0.913 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 5.237 ppm Count: 6 Average Difference: -1.968 +/- 5.316 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 5 Average Difference: -0.289 +/- 0.271 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 125.886 -1.269 RESID 5 (D): HA 5.091 5.091 4.946 0.145 RESID 5 (D): CA 50.787 50.787 52.347 -1.560 RESID 5 (D): CB 42.222 42.222 41.788 0.434 RESID 5 (D): H 8.296 8.296 8.468 -0.172 RESID 6 (P): HA 4.357 4.357 4.246 0.111 RESID 6 (P): CA 64.675 64.675 64.208 0.467 RESID 6 (P): CB 32.325 32.325 32.124 0.201 RESID 7 (R): N 116.037 116.037 117.213 -1.176 RESID 7 (R): HA 4.254 4.254 4.324 -0.070 RESID 7 (R): CA 56.622 56.622 55.912 0.710 RESID 7 (R): CB 29.731 29.731 29.806 -0.075 RESID 7 (R): H 8.528 8.528 7.952 0.576 RESID 8 (C): N 120.399 120.399 118.844 1.555 RESID 8 (C): HA 4.363 4.363 4.115 0.248 RESID 8 (C): CA 55.565 55.565 59.947 -4.382 RESID 8 (C): CB 40.575 40.575 27.072 13.504 RESID 8 (C): H 7.957 7.957 7.518 0.439 RESID 9 (R): N 125.480 125.480 126.046 -0.566 RESID 9 (R): HA 4.075 4.075 4.122 -0.047 RESID 9 (R): CA 57.743 57.743 58.174 -0.431 RESID 9 (R): CB 29.921 29.921 30.613 -0.692 RESID 9 (R): H 8.552 8.552 8.727 -0.175 RESID 10 (Y): N 117.831 117.831 115.479 2.352 RESID 10 (Y): HA 4.771 4.771 4.885 -0.114 RESID 10 (Y): CA 55.783 55.783 55.898 -0.115 RESID 10 (Y): CB 39.367 39.367 39.751 -0.384 RESID 10 (Y): H 7.339 7.339 7.068 0.271 N HA C CA CB H RESID 6 (P): ----- 0.111 ----- 0.467 0.201 ----- RESID 7 (R): -1.176 -0.070 ----- 0.710 -0.075 0.576 RESID 8 (C): 1.555 0.248 ----- -4.382 13.504 0.439 RESID 9 (R): -0.566 -0.047 ----- -0.431 -0.692 -0.175 RESID 10 (Y): 2.352 -0.114 ----- -0.115 -0.384 0.271 DATA CS_STAT_INFO N RMS: 1.501 ppm Count: 5 Average Difference: -0.179 +/- 1.666 ppm DATA CS_STAT_INFO HA RMS: 0.139 ppm Count: 6 Average Difference: -0.046 +/- 0.143 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: 1.939 ppm Count: 6 Average Difference: 0.885 +/- 1.890 ppm DATA CS_STAT_INFO CB RMS: 5.526 ppm Count: 6 Average Difference: -2.165 +/- 5.569 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 5 Average Difference: -0.188 +/- 0.347 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 123.574 1.043 RESID 5 (D): HA 5.091 5.091 4.943 0.148 RESID 5 (D): CA 50.787 50.787 51.749 -0.962 RESID 5 (D): CB 42.222 42.222 42.547 -0.325 RESID 5 (D): H 8.296 8.296 7.879 0.417 RESID 6 (P): HA 4.357 4.357 4.332 0.025 RESID 6 (P): CA 64.675 64.675 64.459 0.216 RESID 6 (P): CB 32.325 32.325 32.084 0.241 RESID 7 (R): N 116.037 116.037 118.786 -2.749 RESID 7 (R): HA 4.254 4.254 4.291 -0.037 RESID 7 (R): CA 56.622 56.622 55.239 1.383 RESID 7 (R): CB 29.731 29.731 28.730 1.000 RESID 7 (R): H 8.528 8.528 8.255 0.273 RESID 8 (C): N 120.399 120.399 119.409 0.990 RESID 8 (C): HA 4.363 4.363 4.212 0.151 RESID 8 (C): CA 55.565 55.565 60.718 -5.153 RESID 8 (C): CB 40.575 40.575 28.003 12.572 RESID 8 (C): H 7.957 7.957 8.363 -0.406 RESID 9 (R): N 125.480 125.480 123.990 1.490 RESID 9 (R): HA 4.075 4.075 4.182 -0.107 RESID 9 (R): CA 57.743 57.743 57.803 -0.060 RESID 9 (R): CB 29.921 29.921 30.286 -0.365 RESID 9 (R): H 8.552 8.552 8.959 -0.407 RESID 10 (Y): N 117.831 117.831 116.954 0.877 RESID 10 (Y): HA 4.771 4.771 4.741 0.030 RESID 10 (Y): CA 55.783 55.783 56.120 -0.337 RESID 10 (Y): CB 39.367 39.367 39.574 -0.207 RESID 10 (Y): H 7.339 7.339 7.403 -0.064 N HA C CA CB H RESID 6 (P): ----- 0.025 ----- 0.216 0.241 ----- RESID 7 (R): -2.749 -0.037 ----- 1.383 1.000 0.273 RESID 8 (C): 0.990 0.151 ----- -5.153 12.572 -0.406 RESID 9 (R): 1.490 -0.107 ----- -0.060 -0.365 -0.407 RESID 10 (Y): 0.877 0.030 ----- -0.337 -0.207 -0.064 DATA CS_STAT_INFO N RMS: 1.588 ppm Count: 5 Average Difference: -0.330 +/- 1.737 ppm DATA CS_STAT_INFO HA RMS: 0.099 ppm Count: 6 Average Difference: -0.035 +/- 0.102 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: 2.219 ppm Count: 6 Average Difference: 0.819 +/- 2.260 ppm DATA CS_STAT_INFO CB RMS: 5.154 ppm Count: 6 Average Difference: -2.153 +/- 5.130 ppm DATA CS_STAT_INFO HN RMS: 0.341 ppm Count: 5 Average Difference: 0.037 +/- 0.379 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 125.241 -0.624 RESID 5 (D): HA 5.091 5.091 4.980 0.111 RESID 5 (D): CA 50.787 50.787 51.626 -0.839 RESID 5 (D): CB 42.222 42.222 42.231 -0.009 RESID 5 (D): H 8.296 8.296 8.237 0.059 RESID 6 (P): HA 4.357 4.357 4.307 0.050 RESID 6 (P): CA 64.675 64.675 64.175 0.500 RESID 6 (P): CB 32.325 32.325 32.249 0.076 RESID 7 (R): N 116.037 116.037 117.883 -1.846 RESID 7 (R): HA 4.254 4.254 4.281 -0.027 RESID 7 (R): CA 56.622 56.622 55.672 0.950 RESID 7 (R): CB 29.731 29.731 29.556 0.175 RESID 7 (R): H 8.528 8.528 7.925 0.603 RESID 8 (C): N 120.399 120.399 119.318 1.081 RESID 8 (C): HA 4.363 4.363 4.190 0.173 RESID 8 (C): CA 55.565 55.565 59.873 -4.308 RESID 8 (C): CB 40.575 40.575 27.319 13.256 RESID 8 (C): H 7.957 7.957 7.461 0.496 RESID 9 (R): N 125.480 125.480 125.435 0.045 RESID 9 (R): HA 4.075 4.075 4.156 -0.081 RESID 9 (R): CA 57.743 57.743 57.806 -0.063 RESID 9 (R): CB 29.921 29.921 30.381 -0.460 RESID 9 (R): H 8.552 8.552 8.790 -0.238 RESID 10 (Y): N 117.831 117.831 116.811 1.020 RESID 10 (Y): HA 4.771 4.771 4.888 -0.117 RESID 10 (Y): CA 55.783 55.783 56.171 -0.388 RESID 10 (Y): CB 39.367 39.367 39.650 -0.283 RESID 10 (Y): H 7.339 7.339 7.146 0.193 N HA C CA CB H RESID 6 (P): ----- 0.050 ----- 0.500 0.076 ----- RESID 7 (R): -1.846 -0.027 ----- 0.950 0.175 0.603 RESID 8 (C): 1.081 0.173 ----- -4.308 13.256 0.496 RESID 9 (R): 0.045 -0.081 ----- -0.063 -0.460 -0.238 RESID 10 (Y): 1.020 -0.117 ----- -0.388 -0.283 0.193 DATA CS_STAT_INFO N RMS: 1.096 ppm Count: 5 Average Difference: 0.065 +/- 1.223 ppm DATA CS_STAT_INFO HA RMS: 0.105 ppm Count: 6 Average Difference: -0.018 +/- 0.113 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: 1.852 ppm Count: 6 Average Difference: 0.691 +/- 1.882 ppm DATA CS_STAT_INFO CB RMS: 5.417 ppm Count: 6 Average Difference: -2.126 +/- 5.458 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 5 Average Difference: -0.223 +/- 0.339 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 126.695 -2.078 RESID 5 (D): HA 5.091 5.091 4.851 0.240 RESID 5 (D): CA 50.787 50.787 52.603 -1.816 RESID 5 (D): CB 42.222 42.222 41.405 0.817 RESID 5 (D): H 8.296 8.296 7.802 0.494 RESID 6 (P): HA 4.357 4.357 4.315 0.042 RESID 6 (P): CA 64.675 64.675 64.284 0.391 RESID 6 (P): CB 32.325 32.325 31.854 0.471 RESID 7 (R): N 116.037 116.037 117.246 -1.209 RESID 7 (R): HA 4.254 4.254 4.346 -0.092 RESID 7 (R): CA 56.622 56.622 55.221 1.401 RESID 7 (R): CB 29.731 29.731 29.512 0.219 RESID 7 (R): H 8.528 8.528 8.065 0.463 RESID 8 (C): N 120.399 120.399 119.920 0.479 RESID 8 (C): HA 4.363 4.363 4.155 0.208 RESID 8 (C): CA 55.565 55.565 60.769 -5.204 RESID 8 (C): CB 40.575 40.575 27.357 13.218 RESID 8 (C): H 7.957 7.957 7.397 0.560 RESID 9 (R): N 125.480 125.480 124.398 1.082 RESID 9 (R): HA 4.075 4.075 4.194 -0.119 RESID 9 (R): CA 57.743 57.743 57.777 -0.034 RESID 9 (R): CB 29.921 29.921 30.367 -0.446 RESID 9 (R): H 8.552 8.552 8.870 -0.318 RESID 10 (Y): N 117.831 117.831 116.487 1.344 RESID 10 (Y): HA 4.771 4.771 4.768 0.003 RESID 10 (Y): CA 55.783 55.783 56.142 -0.359 RESID 10 (Y): CB 39.367 39.367 39.731 -0.364 RESID 10 (Y): H 7.339 7.339 7.399 -0.060 N HA C CA CB H RESID 6 (P): ----- 0.042 ----- 0.391 0.471 ----- RESID 7 (R): -1.209 -0.092 ----- 1.401 0.219 0.463 RESID 8 (C): 0.479 0.208 ----- -5.204 13.218 0.560 RESID 9 (R): 1.082 -0.119 ----- -0.034 -0.446 -0.318 RESID 10 (Y): 1.344 0.003 ----- -0.359 -0.364 -0.060 DATA CS_STAT_INFO N RMS: 1.341 ppm Count: 5 Average Difference: 0.076 +/- 1.496 ppm DATA CS_STAT_INFO HA RMS: 0.145 ppm Count: 6 Average Difference: -0.047 +/- 0.150 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: 2.332 ppm Count: 6 Average Difference: 0.937 +/- 2.339 ppm DATA CS_STAT_INFO CB RMS: 5.416 ppm Count: 6 Average Difference: -2.319 +/- 5.361 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 5 Average Difference: -0.228 +/- 0.393 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 124.920 -0.303 RESID 5 (D): HA 5.091 5.091 5.018 0.073 RESID 5 (D): CA 50.787 50.787 51.743 -0.956 RESID 5 (D): CB 42.222 42.222 42.334 -0.112 RESID 5 (D): H 8.296 8.296 8.185 0.111 RESID 6 (P): HA 4.357 4.357 4.339 0.018 RESID 6 (P): CA 64.675 64.675 64.100 0.575 RESID 6 (P): CB 32.325 32.325 32.233 0.092 RESID 7 (R): N 116.037 116.037 117.686 -1.649 RESID 7 (R): HA 4.254 4.254 4.301 -0.047 RESID 7 (R): CA 56.622 56.622 55.947 0.675 RESID 7 (R): CB 29.731 29.731 29.384 0.347 RESID 7 (R): H 8.528 8.528 7.963 0.565 RESID 8 (C): N 120.399 120.399 119.517 0.882 RESID 8 (C): HA 4.363 4.363 4.253 0.110 RESID 8 (C): CA 55.565 55.565 60.108 -4.543 RESID 8 (C): CB 40.575 40.575 27.590 12.985 RESID 8 (C): H 7.957 7.957 8.213 -0.256 RESID 9 (R): N 125.480 125.480 124.811 0.669 RESID 9 (R): HA 4.075 4.075 4.151 -0.076 RESID 9 (R): CA 57.743 57.743 58.223 -0.480 RESID 9 (R): CB 29.921 29.921 30.751 -0.830 RESID 9 (R): H 8.552 8.552 8.903 -0.351 RESID 10 (Y): N 117.831 117.831 116.028 1.803 RESID 10 (Y): HA 4.771 4.771 4.727 0.044 RESID 10 (Y): CA 55.783 55.783 56.345 -0.562 RESID 10 (Y): CB 39.367 39.367 39.736 -0.369 RESID 10 (Y): H 7.339 7.339 7.566 -0.227 N HA C CA CB H RESID 6 (P): ----- 0.018 ----- 0.575 0.092 ----- RESID 7 (R): -1.649 -0.047 ----- 0.675 0.347 0.565 RESID 8 (C): 0.882 0.110 ----- -4.543 12.985 -0.256 RESID 9 (R): 0.669 -0.076 ----- -0.480 -0.830 -0.351 RESID 10 (Y): 1.803 0.044 ----- -0.562 -0.369 -0.227 DATA CS_STAT_INFO N RMS: 1.207 ppm Count: 5 Average Difference: -0.280 +/- 1.313 ppm DATA CS_STAT_INFO HA RMS: 0.068 ppm Count: 6 Average Difference: -0.020 +/- 0.071 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: 1.953 ppm Count: 6 Average Difference: 0.882 +/- 1.909 ppm DATA CS_STAT_INFO CB RMS: 5.316 ppm Count: 6 Average Difference: -2.019 +/- 5.387 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 5 Average Difference: 0.032 +/- 0.377 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 125.243 -0.626 RESID 5 (D): HA 5.091 5.091 4.888 0.203 RESID 5 (D): CA 50.787 50.787 52.138 -1.351 RESID 5 (D): CB 42.222 42.222 41.742 0.480 RESID 5 (D): H 8.296 8.296 8.377 -0.081 RESID 6 (P): HA 4.357 4.357 4.346 0.011 RESID 6 (P): CA 64.675 64.675 64.488 0.187 RESID 6 (P): CB 32.325 32.325 31.903 0.422 RESID 7 (R): N 116.037 116.037 116.454 -0.417 RESID 7 (R): HA 4.254 4.254 4.371 -0.117 RESID 7 (R): CA 56.622 56.622 55.463 1.159 RESID 7 (R): CB 29.731 29.731 29.373 0.358 RESID 7 (R): H 8.528 8.528 8.111 0.417 RESID 8 (C): N 120.399 120.399 119.567 0.832 RESID 8 (C): HA 4.363 4.363 4.230 0.133 RESID 8 (C): CA 55.565 55.565 59.780 -4.215 RESID 8 (C): CB 40.575 40.575 27.655 12.920 RESID 8 (C): H 7.957 7.957 7.610 0.347 RESID 9 (R): N 125.480 125.480 125.412 0.068 RESID 9 (R): HA 4.075 4.075 4.150 -0.075 RESID 9 (R): CA 57.743 57.743 58.215 -0.472 RESID 9 (R): CB 29.921 29.921 30.783 -0.862 RESID 9 (R): H 8.552 8.552 8.935 -0.383 RESID 10 (Y): N 117.831 117.831 115.913 1.918 RESID 10 (Y): HA 4.771 4.771 4.781 -0.010 RESID 10 (Y): CA 55.783 55.783 56.285 -0.502 RESID 10 (Y): CB 39.367 39.367 39.713 -0.346 RESID 10 (Y): H 7.339 7.339 7.585 -0.246 N HA C CA CB H RESID 6 (P): ----- 0.011 ----- 0.187 0.422 ----- RESID 7 (R): -0.417 -0.117 ----- 1.159 0.358 0.417 RESID 8 (C): 0.832 0.133 ----- -4.215 12.920 0.347 RESID 9 (R): 0.068 -0.075 ----- -0.472 -0.862 -0.383 RESID 10 (Y): 1.918 -0.010 ----- -0.502 -0.346 -0.246 DATA CS_STAT_INFO N RMS: 0.994 ppm Count: 5 Average Difference: -0.355 +/- 1.038 ppm DATA CS_STAT_INFO HA RMS: 0.114 ppm Count: 6 Average Difference: -0.024 +/- 0.122 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: 1.890 ppm Count: 6 Average Difference: 0.866 +/- 1.841 ppm DATA CS_STAT_INFO CB RMS: 5.297 ppm Count: 6 Average Difference: -2.162 +/- 5.297 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 5 Average Difference: -0.011 +/- 0.356 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 124.594 0.023 RESID 5 (D): HA 5.091 5.091 4.971 0.120 RESID 5 (D): CA 50.787 50.787 53.194 -2.407 RESID 5 (D): CB 42.222 42.222 41.277 0.945 RESID 5 (D): H 8.296 8.296 8.123 0.173 RESID 6 (P): HA 4.357 4.357 4.333 0.024 RESID 6 (P): CA 64.675 64.675 64.654 0.021 RESID 6 (P): CB 32.325 32.325 32.054 0.271 RESID 7 (R): N 116.037 116.037 117.120 -1.083 RESID 7 (R): HA 4.254 4.254 4.388 -0.134 RESID 7 (R): CA 56.622 56.622 55.382 1.240 RESID 7 (R): CB 29.731 29.731 29.655 0.076 RESID 7 (R): H 8.528 8.528 8.097 0.431 RESID 8 (C): N 120.399 120.399 119.035 1.364 RESID 8 (C): HA 4.363 4.363 4.238 0.125 RESID 8 (C): CA 55.565 55.565 59.739 -4.174 RESID 8 (C): CB 40.575 40.575 27.632 12.943 RESID 8 (C): H 7.957 7.957 7.539 0.418 RESID 9 (R): N 125.480 125.480 125.910 -0.430 RESID 9 (R): HA 4.075 4.075 4.134 -0.059 RESID 9 (R): CA 57.743 57.743 57.905 -0.162 RESID 9 (R): CB 29.921 29.921 30.497 -0.576 RESID 9 (R): H 8.552 8.552 8.830 -0.278 RESID 10 (Y): N 117.831 117.831 116.877 0.954 RESID 10 (Y): HA 4.771 4.771 4.763 0.008 RESID 10 (Y): CA 55.783 55.783 56.377 -0.594 RESID 10 (Y): CB 39.367 39.367 39.602 -0.235 RESID 10 (Y): H 7.339 7.339 7.190 0.149 N HA C CA CB H RESID 6 (P): ----- 0.024 ----- 0.021 0.271 ----- RESID 7 (R): -1.083 -0.134 ----- 1.240 0.076 0.431 RESID 8 (C): 1.364 0.125 ----- -4.174 12.943 0.418 RESID 9 (R): -0.430 -0.059 ----- -0.162 -0.576 -0.278 RESID 10 (Y): 0.954 0.008 ----- -0.594 -0.235 0.149 DATA CS_STAT_INFO N RMS: 0.909 ppm Count: 5 Average Difference: -0.166 +/- 0.999 ppm DATA CS_STAT_INFO HA RMS: 0.093 ppm Count: 6 Average Difference: -0.014 +/- 0.101 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: 2.047 ppm Count: 6 Average Difference: 1.013 +/- 1.948 ppm DATA CS_STAT_INFO CB RMS: 5.305 ppm Count: 6 Average Difference: -2.237 +/- 5.270 ppm DATA CS_STAT_INFO HN RMS: 0.313 ppm Count: 5 Average Difference: -0.179 +/- 0.287 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 124.959 -0.342 RESID 5 (D): HA 5.091 5.091 4.790 0.301 RESID 5 (D): CA 50.787 50.787 52.744 -1.957 RESID 5 (D): CB 42.222 42.222 41.270 0.952 RESID 5 (D): H 8.296 8.296 7.663 0.633 RESID 6 (P): HA 4.357 4.357 4.411 -0.054 RESID 6 (P): CA 64.675 64.675 64.249 0.426 RESID 6 (P): CB 32.325 32.325 31.993 0.332 RESID 7 (R): N 116.037 116.037 116.929 -0.892 RESID 7 (R): HA 4.254 4.254 4.257 -0.003 RESID 7 (R): CA 56.622 56.622 55.692 0.930 RESID 7 (R): CB 29.731 29.731 29.633 0.099 RESID 7 (R): H 8.528 8.528 8.226 0.302 RESID 8 (C): N 120.399 120.399 118.516 1.883 RESID 8 (C): HA 4.363 4.363 4.202 0.161 RESID 8 (C): CA 55.565 55.565 60.468 -4.903 RESID 8 (C): CB 40.575 40.575 27.335 13.240 RESID 8 (C): H 7.957 7.957 7.515 0.442 RESID 9 (R): N 125.480 125.480 124.492 0.988 RESID 9 (R): HA 4.075 4.075 4.115 -0.040 RESID 9 (R): CA 57.743 57.743 58.421 -0.678 RESID 9 (R): CB 29.921 29.921 30.716 -0.795 RESID 9 (R): H 8.552 8.552 8.790 -0.238 RESID 10 (Y): N 117.831 117.831 115.818 2.013 RESID 10 (Y): HA 4.771 4.771 4.753 0.018 RESID 10 (Y): CA 55.783 55.783 56.085 -0.302 RESID 10 (Y): CB 39.367 39.367 39.811 -0.444 RESID 10 (Y): H 7.339 7.339 7.441 -0.102 N HA C CA CB H RESID 6 (P): ----- -0.054 ----- 0.426 0.332 ----- RESID 7 (R): -0.892 -0.003 ----- 0.930 0.099 0.302 RESID 8 (C): 1.883 0.161 ----- -4.903 13.240 0.442 RESID 9 (R): 0.988 -0.040 ----- -0.678 -0.795 -0.238 RESID 10 (Y): 2.013 0.018 ----- -0.302 -0.444 -0.102 DATA CS_STAT_INFO N RMS: 1.377 ppm Count: 5 Average Difference: -0.730 +/- 1.306 ppm DATA CS_STAT_INFO HA RMS: 0.142 ppm Count: 6 Average Difference: -0.064 +/- 0.139 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: 2.216 ppm Count: 6 Average Difference: 1.081 +/- 2.119 ppm DATA CS_STAT_INFO CB RMS: 5.434 ppm Count: 6 Average Difference: -2.231 +/- 5.428 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 5 Average Difference: -0.207 +/- 0.367 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 123.719 0.898 RESID 5 (D): HA 5.091 5.091 5.025 0.066 RESID 5 (D): CA 50.787 50.787 51.793 -1.006 RESID 5 (D): CB 42.222 42.222 42.166 0.056 RESID 5 (D): H 8.296 8.296 7.739 0.557 RESID 6 (P): HA 4.357 4.357 4.355 0.002 RESID 6 (P): CA 64.675 64.675 64.226 0.449 RESID 6 (P): CB 32.325 32.325 31.982 0.343 RESID 7 (R): N 116.037 116.037 117.046 -1.009 RESID 7 (R): HA 4.254 4.254 4.226 0.028 RESID 7 (R): CA 56.622 56.622 56.282 0.340 RESID 7 (R): CB 29.731 29.731 29.651 0.080 RESID 7 (R): H 8.528 8.528 8.100 0.428 RESID 8 (C): N 120.399 120.399 118.785 1.614 RESID 8 (C): HA 4.363 4.363 4.275 0.088 RESID 8 (C): CA 55.565 55.565 59.658 -4.093 RESID 8 (C): CB 40.575 40.575 27.778 12.797 RESID 8 (C): H 7.957 7.957 7.559 0.398 RESID 9 (R): N 125.480 125.480 122.761 2.719 RESID 9 (R): HA 4.075 4.075 4.098 -0.023 RESID 9 (R): CA 57.743 57.743 58.432 -0.689 RESID 9 (R): CB 29.921 29.921 30.559 -0.638 RESID 9 (R): H 8.552 8.552 8.672 -0.120 RESID 10 (Y): N 117.831 117.831 116.581 1.250 RESID 10 (Y): HA 4.771 4.771 4.766 0.005 RESID 10 (Y): CA 55.783 55.783 55.492 0.291 RESID 10 (Y): CB 39.367 39.367 40.025 -0.658 RESID 10 (Y): H 7.339 7.339 7.213 0.126 N HA C CA CB H RESID 6 (P): ----- 0.002 ----- 0.449 0.343 ----- RESID 7 (R): -1.009 0.028 ----- 0.340 0.080 0.428 RESID 8 (C): 1.614 0.088 ----- -4.093 12.797 0.398 RESID 9 (R): 2.719 -0.023 ----- -0.689 -0.638 -0.120 RESID 10 (Y): 1.250 0.005 ----- 0.291 -0.658 0.126 DATA CS_STAT_INFO N RMS: 1.636 ppm Count: 5 Average Difference: -1.094 +/- 1.360 ppm DATA CS_STAT_INFO HA RMS: 0.048 ppm Count: 6 Average Difference: -0.028 +/- 0.042 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: 1.763 ppm Count: 6 Average Difference: 0.784 +/- 1.729 ppm DATA CS_STAT_INFO CB RMS: 5.240 ppm Count: 6 Average Difference: -1.997 +/- 5.307 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 5 Average Difference: -0.278 +/- 0.272 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 125.784 -1.167 RESID 5 (D): HA 5.091 5.091 4.852 0.239 RESID 5 (D): CA 50.787 50.787 52.864 -2.077 RESID 5 (D): CB 42.222 42.222 41.156 1.066 RESID 5 (D): H 8.296 8.296 7.749 0.547 RESID 6 (P): HA 4.357 4.357 4.426 -0.069 RESID 6 (P): CA 64.675 64.675 64.311 0.364 RESID 6 (P): CB 32.325 32.325 31.994 0.331 RESID 7 (R): N 116.037 116.037 116.966 -0.929 RESID 7 (R): HA 4.254 4.254 4.234 0.020 RESID 7 (R): CA 56.622 56.622 55.991 0.631 RESID 7 (R): CB 29.731 29.731 30.000 -0.269 RESID 7 (R): H 8.528 8.528 8.175 0.353 RESID 8 (C): N 120.399 120.399 117.993 2.406 RESID 8 (C): HA 4.363 4.363 4.174 0.189 RESID 8 (C): CA 55.565 55.565 60.465 -4.900 RESID 8 (C): CB 40.575 40.575 27.338 13.236 RESID 8 (C): H 7.957 7.957 7.527 0.430 RESID 9 (R): N 125.480 125.480 124.194 1.286 RESID 9 (R): HA 4.075 4.075 4.155 -0.080 RESID 9 (R): CA 57.743 57.743 58.070 -0.327 RESID 9 (R): CB 29.921 29.921 30.558 -0.637 RESID 9 (R): H 8.552 8.552 8.822 -0.270 RESID 10 (Y): N 117.831 117.831 116.514 1.317 RESID 10 (Y): HA 4.771 4.771 4.758 0.013 RESID 10 (Y): CA 55.783 55.783 56.134 -0.351 RESID 10 (Y): CB 39.367 39.367 39.754 -0.387 RESID 10 (Y): H 7.339 7.339 7.489 -0.150 N HA C CA CB H RESID 6 (P): ----- -0.069 ----- 0.364 0.331 ----- RESID 7 (R): -0.929 0.020 ----- 0.631 -0.269 0.353 RESID 8 (C): 2.406 0.189 ----- -4.900 13.236 0.430 RESID 9 (R): 1.286 -0.080 ----- -0.327 -0.637 -0.270 RESID 10 (Y): 1.317 0.013 ----- -0.351 -0.387 -0.150 DATA CS_STAT_INFO N RMS: 1.510 ppm Count: 5 Average Difference: -0.583 +/- 1.558 ppm DATA CS_STAT_INFO HA RMS: 0.132 ppm Count: 6 Average Difference: -0.052 +/- 0.133 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: 2.202 ppm Count: 6 Average Difference: 1.110 +/- 2.083 ppm DATA CS_STAT_INFO CB RMS: 5.433 ppm Count: 6 Average Difference: -2.223 +/- 5.430 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 5 Average Difference: -0.182 +/- 0.367 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 124.847 -0.230 RESID 5 (D): HA 5.091 5.091 4.762 0.329 RESID 5 (D): CA 50.787 50.787 52.853 -2.066 RESID 5 (D): CB 42.222 42.222 41.252 0.970 RESID 5 (D): H 8.296 8.296 8.041 0.255 RESID 6 (P): HA 4.357 4.357 4.397 -0.040 RESID 6 (P): CA 64.675 64.675 64.630 0.045 RESID 6 (P): CB 32.325 32.325 31.847 0.478 RESID 7 (R): N 116.037 116.037 115.967 0.070 RESID 7 (R): HA 4.254 4.254 4.468 -0.214 RESID 7 (R): CA 56.622 56.622 54.398 2.224 RESID 7 (R): CB 29.731 29.731 28.878 0.853 RESID 7 (R): H 8.528 8.528 7.986 0.542 RESID 8 (C): N 120.399 120.399 119.689 0.710 RESID 8 (C): HA 4.363 4.363 4.215 0.148 RESID 8 (C): CA 55.565 55.565 59.846 -4.281 RESID 8 (C): CB 40.575 40.575 27.563 13.012 RESID 8 (C): H 7.957 7.957 7.539 0.418 RESID 9 (R): N 125.480 125.480 125.784 -0.304 RESID 9 (R): HA 4.075 4.075 4.082 -0.007 RESID 9 (R): CA 57.743 57.743 58.410 -0.667 RESID 9 (R): CB 29.921 29.921 30.637 -0.716 RESID 9 (R): H 8.552 8.552 8.759 -0.207 RESID 10 (Y): N 117.831 117.831 116.377 1.454 RESID 10 (Y): HA 4.771 4.771 4.775 -0.004 RESID 10 (Y): CA 55.783 55.783 56.306 -0.523 RESID 10 (Y): CB 39.367 39.367 39.889 -0.522 RESID 10 (Y): H 7.339 7.339 7.150 0.189 N HA C CA CB H RESID 6 (P): ----- -0.040 ----- 0.045 0.478 ----- RESID 7 (R): 0.070 -0.214 ----- 2.224 0.853 0.542 RESID 8 (C): 0.710 0.148 ----- -4.281 13.012 0.418 RESID 9 (R): -0.304 -0.007 ----- -0.667 -0.716 -0.207 RESID 10 (Y): 1.454 -0.004 ----- -0.523 -0.522 0.189 DATA CS_STAT_INFO N RMS: 0.744 ppm Count: 5 Average Difference: -0.340 +/- 0.740 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 6 Average Difference: -0.035 +/- 0.184 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: 2.170 ppm Count: 6 Average Difference: 0.878 +/- 2.174 ppm DATA CS_STAT_INFO CB RMS: 5.354 ppm Count: 6 Average Difference: -2.346 +/- 5.272 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 5 Average Difference: -0.240 +/- 0.285 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 126.396 -1.779 RESID 5 (D): HA 5.091 5.091 4.947 0.144 RESID 5 (D): CA 50.787 50.787 52.420 -1.633 RESID 5 (D): CB 42.222 42.222 41.528 0.694 RESID 5 (D): H 8.296 8.296 7.741 0.555 RESID 6 (P): HA 4.357 4.357 4.273 0.084 RESID 6 (P): CA 64.675 64.675 63.759 0.916 RESID 6 (P): CB 32.325 32.325 32.039 0.286 RESID 7 (R): N 116.037 116.037 117.196 -1.159 RESID 7 (R): HA 4.254 4.254 4.272 -0.018 RESID 7 (R): CA 56.622 56.622 56.266 0.357 RESID 7 (R): CB 29.731 29.731 29.595 0.136 RESID 7 (R): H 8.528 8.528 8.022 0.506 RESID 8 (C): N 120.399 120.399 120.115 0.284 RESID 8 (C): HA 4.363 4.363 4.181 0.182 RESID 8 (C): CA 55.565 55.565 58.862 -3.297 RESID 8 (C): CB 40.575 40.575 27.697 12.878 RESID 8 (C): H 7.957 7.957 7.551 0.406 RESID 9 (R): N 125.480 125.480 126.330 -0.850 RESID 9 (R): HA 4.075 4.075 4.115 -0.040 RESID 9 (R): CA 57.743 57.743 57.185 0.557 RESID 9 (R): CB 29.921 29.921 29.497 0.424 RESID 9 (R): H 8.552 8.552 8.560 -0.008 RESID 10 (Y): N 117.831 117.831 116.719 1.112 RESID 10 (Y): HA 4.771 4.771 4.785 -0.014 RESID 10 (Y): CA 55.783 55.783 56.030 -0.247 RESID 10 (Y): CB 39.367 39.367 39.824 -0.457 RESID 10 (Y): H 7.339 7.339 7.024 0.315 N HA C CA CB H RESID 6 (P): ----- 0.084 ----- 0.916 0.286 ----- RESID 7 (R): -1.159 -0.018 ----- 0.357 0.136 0.506 RESID 8 (C): 0.284 0.182 ----- -3.297 12.878 0.406 RESID 9 (R): -0.850 -0.040 ----- 0.557 0.424 -0.008 RESID 10 (Y): 1.112 -0.014 ----- -0.247 -0.457 0.315 DATA CS_STAT_INFO N RMS: 1.144 ppm Count: 5 Average Difference: 0.478 +/- 1.162 ppm DATA CS_STAT_INFO HA RMS: 0.103 ppm Count: 6 Average Difference: -0.056 +/- 0.094 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: 1.574 ppm Count: 6 Average Difference: 0.558 +/- 1.613 ppm DATA CS_STAT_INFO CB RMS: 5.273 ppm Count: 6 Average Difference: -2.327 +/- 5.183 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 5 Average Difference: -0.355 +/- 0.223 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 123.649 0.968 RESID 5 (D): HA 5.091 5.091 4.817 0.274 RESID 5 (D): CA 50.787 50.787 52.481 -1.694 RESID 5 (D): CB 42.222 42.222 41.229 0.993 RESID 5 (D): H 8.296 8.296 7.991 0.305 RESID 6 (P): HA 4.357 4.357 4.269 0.088 RESID 6 (P): CA 64.675 64.675 64.149 0.526 RESID 6 (P): CB 32.325 32.325 31.985 0.340 RESID 7 (R): N 116.037 116.037 118.103 -2.066 RESID 7 (R): HA 4.254 4.254 4.285 -0.031 RESID 7 (R): CA 56.622 56.622 56.705 -0.083 RESID 7 (R): CB 29.731 29.731 29.926 -0.195 RESID 7 (R): H 8.528 8.528 7.863 0.665 RESID 8 (C): N 120.399 120.399 118.616 1.783 RESID 8 (C): HA 4.363 4.363 4.235 0.128 RESID 8 (C): CA 55.565 55.565 60.709 -5.144 RESID 8 (C): CB 40.575 40.575 27.587 12.988 RESID 8 (C): H 7.957 7.957 8.625 -0.668 RESID 9 (R): N 125.480 125.480 124.676 0.804 RESID 9 (R): HA 4.075 4.075 4.188 -0.113 RESID 9 (R): CA 57.743 57.743 57.806 -0.063 RESID 9 (R): CB 29.921 29.921 30.373 -0.452 RESID 9 (R): H 8.552 8.552 8.912 -0.360 RESID 10 (Y): N 117.831 117.831 115.505 2.326 RESID 10 (Y): HA 4.771 4.771 4.810 -0.039 RESID 10 (Y): CA 55.783 55.783 56.301 -0.518 RESID 10 (Y): CB 39.367 39.367 39.620 -0.253 RESID 10 (Y): H 7.339 7.339 7.391 -0.052 N HA C CA CB H RESID 6 (P): ----- 0.088 ----- 0.526 0.340 ----- RESID 7 (R): -2.066 -0.031 ----- -0.083 -0.195 0.665 RESID 8 (C): 1.783 0.128 ----- -5.144 12.988 -0.668 RESID 9 (R): 0.804 -0.113 ----- -0.063 -0.452 -0.360 RESID 10 (Y): 2.326 -0.039 ----- -0.518 -0.253 -0.052 DATA CS_STAT_INFO N RMS: 1.699 ppm Count: 5 Average Difference: -0.763 +/- 1.698 ppm DATA CS_STAT_INFO HA RMS: 0.138 ppm Count: 6 Average Difference: -0.051 +/- 0.141 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: 2.232 ppm Count: 6 Average Difference: 1.163 +/- 2.087 ppm DATA CS_STAT_INFO CB RMS: 5.324 ppm Count: 6 Average Difference: -2.237 +/- 5.293 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 5 Average Difference: 0.022 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 124.735 -0.118 RESID 5 (D): HA 5.091 5.091 4.801 0.290 RESID 5 (D): CA 50.787 50.787 52.202 -1.415 RESID 5 (D): CB 42.222 42.222 41.889 0.333 RESID 5 (D): H 8.296 8.296 7.782 0.514 RESID 6 (P): HA 4.357 4.357 4.257 0.100 RESID 6 (P): CA 64.675 64.675 64.206 0.469 RESID 6 (P): CB 32.325 32.325 32.007 0.318 RESID 7 (R): N 116.037 116.037 118.110 -2.073 RESID 7 (R): HA 4.254 4.254 4.250 0.004 RESID 7 (R): CA 56.622 56.622 56.268 0.354 RESID 7 (R): CB 29.731 29.731 29.807 -0.076 RESID 7 (R): H 8.528 8.528 7.959 0.569 RESID 8 (C): N 120.399 120.399 118.462 1.937 RESID 8 (C): HA 4.363 4.363 4.144 0.219 RESID 8 (C): CA 55.565 55.565 60.629 -5.064 RESID 8 (C): CB 40.575 40.575 27.662 12.913 RESID 8 (C): H 7.957 7.957 8.234 -0.277 RESID 9 (R): N 125.480 125.480 123.582 1.898 RESID 9 (R): HA 4.075 4.075 4.148 -0.073 RESID 9 (R): CA 57.743 57.743 57.994 -0.251 RESID 9 (R): CB 29.921 29.921 30.477 -0.556 RESID 9 (R): H 8.552 8.552 8.840 -0.288 RESID 10 (Y): N 117.831 117.831 116.296 1.535 RESID 10 (Y): HA 4.771 4.771 4.804 -0.033 RESID 10 (Y): CA 55.783 55.783 56.074 -0.291 RESID 10 (Y): CB 39.367 39.367 39.587 -0.220 RESID 10 (Y): H 7.339 7.339 7.439 -0.100 N HA C CA CB H RESID 6 (P): ----- 0.100 ----- 0.469 0.318 ----- RESID 7 (R): -2.073 0.004 ----- 0.354 -0.076 0.569 RESID 8 (C): 1.937 0.219 ----- -5.064 12.913 -0.277 RESID 9 (R): 1.898 -0.073 ----- -0.251 -0.556 -0.288 RESID 10 (Y): 1.535 -0.033 ----- -0.291 -0.220 -0.100 DATA CS_STAT_INFO N RMS: 1.675 ppm Count: 5 Average Difference: -0.636 +/- 1.732 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 6 Average Difference: -0.084 +/- 0.145 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: 2.166 ppm Count: 6 Average Difference: 1.033 +/- 2.085 ppm DATA CS_STAT_INFO CB RMS: 5.281 ppm Count: 6 Average Difference: -2.119 +/- 5.299 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 5 Average Difference: -0.084 +/- 0.425 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 124.228 0.389 RESID 5 (D): HA 5.091 5.091 4.996 0.095 RESID 5 (D): CA 50.787 50.787 51.797 -1.010 RESID 5 (D): CB 42.222 42.222 43.050 -0.828 RESID 5 (D): H 8.296 8.296 8.030 0.266 RESID 6 (P): HA 4.357 4.357 4.291 0.066 RESID 6 (P): CA 64.675 64.675 63.782 0.893 RESID 6 (P): CB 32.325 32.325 32.211 0.114 RESID 7 (R): N 116.037 116.037 117.423 -1.386 RESID 7 (R): HA 4.254 4.254 4.248 0.006 RESID 7 (R): CA 56.622 56.622 56.622 -0.000 RESID 7 (R): CB 29.731 29.731 29.632 0.099 RESID 7 (R): H 8.528 8.528 8.084 0.444 RESID 8 (C): N 120.399 120.399 120.305 0.094 RESID 8 (C): HA 4.363 4.363 4.273 0.090 RESID 8 (C): CA 55.565 55.565 58.665 -3.100 RESID 8 (C): CB 40.575 40.575 27.558 13.017 RESID 8 (C): H 7.957 7.957 7.624 0.333 RESID 9 (R): N 125.480 125.480 124.545 0.935 RESID 9 (R): HA 4.075 4.075 4.076 -0.001 RESID 9 (R): CA 57.743 57.743 57.946 -0.203 RESID 9 (R): CB 29.921 29.921 30.410 -0.489 RESID 9 (R): H 8.552 8.552 8.460 0.092 RESID 10 (Y): N 117.831 117.831 117.701 0.130 RESID 10 (Y): HA 4.771 4.771 4.747 0.024 RESID 10 (Y): CA 55.783 55.783 56.256 -0.473 RESID 10 (Y): CB 39.367 39.367 40.038 -0.670 RESID 10 (Y): H 7.339 7.339 7.002 0.337 N HA C CA CB H RESID 6 (P): ----- 0.066 ----- 0.893 0.114 ----- RESID 7 (R): -1.386 0.006 ----- -0.000 0.099 0.444 RESID 8 (C): 0.094 0.090 ----- -3.100 13.017 0.333 RESID 9 (R): 0.935 -0.001 ----- -0.203 -0.489 0.092 RESID 10 (Y): 0.130 0.024 ----- -0.473 -0.670 0.337 DATA CS_STAT_INFO N RMS: 0.771 ppm Count: 5 Average Difference: -0.032 +/- 0.861 ppm DATA CS_STAT_INFO HA RMS: 0.061 ppm Count: 6 Average Difference: -0.047 +/- 0.043 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: 1.396 ppm Count: 6 Average Difference: 0.649 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 5.336 ppm Count: 6 Average Difference: -1.874 +/- 5.473 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 5 Average Difference: -0.294 +/- 0.130 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 124.190 0.427 RESID 5 (D): HA 5.091 5.091 4.893 0.198 RESID 5 (D): CA 50.787 50.787 52.698 -1.911 RESID 5 (D): CB 42.222 42.222 41.783 0.439 RESID 5 (D): H 8.296 8.296 8.230 0.066 RESID 6 (P): HA 4.357 4.357 4.355 0.002 RESID 6 (P): CA 64.675 64.675 64.502 0.173 RESID 6 (P): CB 32.325 32.325 31.741 0.584 RESID 7 (R): N 116.037 116.037 116.267 -0.230 RESID 7 (R): HA 4.254 4.254 4.332 -0.078 RESID 7 (R): CA 56.622 56.622 55.639 0.983 RESID 7 (R): CB 29.731 29.731 29.468 0.263 RESID 7 (R): H 8.528 8.528 8.007 0.521 RESID 8 (C): N 120.399 120.399 118.771 1.628 RESID 8 (C): HA 4.363 4.363 4.164 0.199 RESID 8 (C): CA 55.565 55.565 61.164 -5.599 RESID 8 (C): CB 40.575 40.575 27.603 12.972 RESID 8 (C): H 7.957 7.957 7.630 0.327 RESID 9 (R): N 125.480 125.480 122.869 2.611 RESID 9 (R): HA 4.075 4.075 4.141 -0.066 RESID 9 (R): CA 57.743 57.743 57.982 -0.239 RESID 9 (R): CB 29.921 29.921 30.605 -0.684 RESID 9 (R): H 8.552 8.552 8.805 -0.253 RESID 10 (Y): N 117.831 117.831 114.808 3.023 RESID 10 (Y): HA 4.771 4.771 4.711 0.060 RESID 10 (Y): CA 55.783 55.783 56.104 -0.321 RESID 10 (Y): CB 39.367 39.367 39.267 0.100 RESID 10 (Y): H 7.339 7.339 7.355 -0.016 N HA C CA CB H RESID 6 (P): ----- 0.002 ----- 0.173 0.584 ----- RESID 7 (R): -0.230 -0.078 ----- 0.983 0.263 0.521 RESID 8 (C): 1.628 0.199 ----- -5.599 12.972 0.327 RESID 9 (R): 2.611 -0.066 ----- -0.239 -0.684 -0.253 RESID 10 (Y): 3.023 0.060 ----- -0.321 0.100 -0.016 DATA CS_STAT_INFO N RMS: 1.941 ppm Count: 5 Average Difference: -1.492 +/- 1.389 ppm DATA CS_STAT_INFO HA RMS: 0.125 ppm Count: 6 Average Difference: -0.052 +/- 0.124 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: 2.455 ppm Count: 6 Average Difference: 1.152 +/- 2.374 ppm DATA CS_STAT_INFO CB RMS: 5.313 ppm Count: 6 Average Difference: -2.279 +/- 5.257 ppm DATA CS_STAT_INFO HN RMS: 0.299 ppm Count: 5 Average Difference: -0.129 +/- 0.302 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (D): N 124.617 124.617 124.458 0.159 RESID 5 (D): HA 5.091 5.091 4.916 0.175 RESID 5 (D): CA 50.787 50.787 52.752 -1.965 RESID 5 (D): CB 42.222 42.222 41.445 0.777 RESID 5 (D): H 8.296 8.296 7.590 0.706 RESID 6 (P): HA 4.357 4.357 4.265 0.092 RESID 6 (P): CA 64.675 64.675 64.282 0.393 RESID 6 (P): CB 32.325 32.325 32.126 0.199 RESID 7 (R): N 116.037 116.037 116.482 -0.445 RESID 7 (R): HA 4.254 4.254 4.173 0.081 RESID 7 (R): CA 56.622 56.622 57.130 -0.508 RESID 7 (R): CB 29.731 29.731 29.188 0.543 RESID 7 (R): H 8.528 8.528 8.171 0.357 RESID 8 (C): N 120.399 120.399 120.412 -0.013 RESID 8 (C): HA 4.363 4.363 4.377 -0.014 RESID 8 (C): CA 55.565 55.565 59.716 -4.151 RESID 8 (C): CB 40.575 40.575 27.646 12.929 RESID 8 (C): H 7.957 7.957 7.674 0.283 RESID 9 (R): N 125.480 125.480 124.378 1.102 RESID 9 (R): HA 4.075 4.075 4.108 -0.033 RESID 9 (R): CA 57.743 57.743 57.425 0.318 RESID 9 (R): CB 29.921 29.921 30.477 -0.556 RESID 9 (R): H 8.552 8.552 8.672 -0.120 RESID 10 (Y): N 117.831 117.831 114.522 3.309 RESID 10 (Y): HA 4.771 4.771 4.829 -0.058 RESID 10 (Y): CA 55.783 55.783 56.081 -0.298 RESID 10 (Y): CB 39.367 39.367 39.620 -0.253 RESID 10 (Y): H 7.339 7.339 7.191 0.148 N HA C CA CB H RESID 6 (P): ----- 0.092 ----- 0.393 0.199 ----- RESID 7 (R): -0.445 0.081 ----- -0.508 0.543 0.357 RESID 8 (C): -0.013 -0.014 ----- -4.151 12.929 0.283 RESID 9 (R): 1.102 -0.033 ----- 0.318 -0.556 -0.120 RESID 10 (Y): 3.309 -0.058 ----- -0.298 -0.253 0.148 DATA CS_STAT_INFO N RMS: 1.574 ppm Count: 5 Average Difference: -0.822 +/- 1.500 ppm DATA CS_STAT_INFO HA RMS: 0.092 ppm Count: 6 Average Difference: -0.041 +/- 0.090 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: 1.902 ppm Count: 6 Average Difference: 1.035 +/- 1.747 ppm DATA CS_STAT_INFO CB RMS: 5.299 ppm Count: 6 Average Difference: -2.273 +/- 5.243 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 5 Average Difference: -0.275 +/- 0.302 ppm