For BMRB entry 17889: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 120.170 1.139 RESID 2 (H): HA 4.653 4.653 4.689 -0.036 RESID 2 (H): H 8.959 8.959 8.039 0.920 RESID 3 (K): N 123.963 123.963 121.463 2.500 RESID 3 (K): HA 4.195 4.195 4.201 -0.006 RESID 3 (K): H 8.533 8.533 8.563 -0.030 RESID 4 (H): N 120.657 120.657 120.000 0.657 RESID 4 (H): HA 4.606 4.606 4.372 0.234 RESID 4 (H): H 8.690 8.690 8.550 0.140 RESID 5 (S): N 117.522 117.522 116.380 1.142 RESID 5 (S): HA 4.347 4.347 4.047 0.300 RESID 5 (S): H 8.375 8.375 7.780 0.595 RESID 6 (D): N 122.035 122.035 117.152 4.883 RESID 6 (D): HA 4.569 4.569 4.586 -0.017 RESID 6 (D): H 8.405 8.405 7.480 0.925 RESID 7 (E): N 120.246 120.246 122.895 -2.649 RESID 7 (E): HA 4.273 4.273 4.272 0.001 RESID 7 (E): H 8.237 8.237 8.858 -0.621 RESID 8 (S): N 117.720 117.720 115.977 1.743 RESID 8 (S): HA 4.398 4.398 4.606 -0.208 RESID 8 (S): H 8.193 8.193 8.381 -0.188 RESID 9 (T): N 115.050 115.050 113.393 1.657 RESID 9 (T): HA 4.226 4.226 4.046 0.180 RESID 9 (T): H 8.051 8.051 8.309 -0.258 RESID 10 (S): N 116.587 116.587 111.786 4.801 RESID 10 (S): HA 4.341 4.341 4.383 -0.042 RESID 10 (S): H 8.276 8.276 7.736 0.540 RESID 14 (E): N 121.529 121.529 121.809 -0.280 RESID 14 (E): HA 4.190 4.190 4.224 -0.034 RESID 14 (E): H 8.117 8.117 8.145 -0.028 RESID 15 (S): N 116.705 116.705 117.652 -0.947 RESID 15 (S): HA 4.331 4.331 4.378 -0.047 RESID 15 (S): H 8.114 8.114 8.329 -0.215 RESID 16 (I): N 122.303 122.303 123.070 -0.767 RESID 16 (I): HA 4.061 4.061 4.208 -0.147 RESID 16 (I): H 7.981 7.981 8.654 -0.673 RESID 17 (A): N 127.099 127.099 123.288 3.811 RESID 17 (A): HA 4.183 4.183 4.582 -0.399 RESID 17 (A): H 8.161 8.161 7.458 0.703 RESID 18 (D): N 118.740 118.740 119.007 -0.267 RESID 18 (D): HA 4.515 4.515 4.924 -0.409 RESID 18 (D): H 8.134 8.134 8.441 -0.307 RESID 19 (N): N 118.913 118.913 113.739 5.174 RESID 19 (N): HA 4.565 4.565 4.763 -0.198 RESID 19 (N): H 8.189 8.189 8.225 -0.036 RESID 20 (N): N 118.703 118.703 117.660 1.043 RESID 20 (N): HA 4.593 4.593 4.880 -0.287 RESID 20 (N): H 8.290 8.290 8.426 -0.136 RESID 21 (D): N 119.859 119.859 118.902 0.957 RESID 21 (D): HA 4.548 4.548 4.800 -0.252 RESID 21 (D): H 8.206 8.206 8.773 -0.567 RESID 22 (D): N 120.431 120.431 117.178 3.253 RESID 22 (D): HA 4.550 4.550 4.615 -0.065 RESID 22 (D): H 8.294 8.294 8.632 -0.338 RESID 23 (S): N 115.864 115.864 113.218 2.646 RESID 23 (S): HA 4.213 4.213 4.527 -0.314 RESID 23 (S): H 8.186 8.186 7.568 0.618 RESID 24 (Y): N 121.678 121.678 121.184 0.494 RESID 24 (Y): HA 4.270 4.270 4.542 -0.272 RESID 24 (Y): H 7.955 7.955 8.374 -0.419 RESID 25 (F): N 119.567 119.567 118.043 1.524 RESID 25 (F): HA 4.366 4.366 4.228 0.138 RESID 25 (F): H 7.776 7.776 6.890 0.886 RESID 26 (Q): N 120.553 120.553 119.972 0.581 RESID 26 (Q): HA 4.132 4.132 3.203 0.929 RESID 26 (Q): H 7.928 7.928 7.537 0.391 RESID 27 (R): N 121.580 121.580 117.062 4.518 RESID 27 (R): HA 4.183 4.183 4.000 0.183 RESID 27 (R): H 8.027 8.027 8.322 -0.295 RESID 28 (K): N 123.672 123.672 115.662 8.010 RESID 28 (K): HA 4.471 4.471 4.070 0.401 RESID 28 (K): H 8.158 8.158 8.143 0.015 RESID 29 (P): HA 4.298 4.298 4.344 -0.046 RESID 30 (K): N 121.864 121.864 118.723 3.141 RESID 30 (K): HA 4.195 4.195 4.446 -0.251 RESID 30 (K): H 8.307 8.307 7.812 0.495 RESID 31 (L): N 124.171 124.171 118.972 5.199 RESID 31 (L): HA 4.370 4.370 4.558 -0.188 RESID 31 (L): H 8.276 8.276 8.088 0.188 RESID 32 (T): N 119.714 119.714 111.573 8.141 RESID 32 (T): HA 4.378 4.378 4.422 -0.044 RESID 32 (T): H 7.952 7.952 8.071 -0.119 RESID 33 (E): N 121.732 121.732 128.820 -7.088 RESID 33 (E): HA 4.170 4.170 4.319 -0.149 RESID 33 (E): H 7.865 7.865 8.895 -1.030 RESID 34 (A): N 127.078 127.078 124.323 2.755 RESID 34 (A): HA 4.500 4.500 4.226 0.274 RESID 34 (A): H 8.215 8.215 8.164 0.051 N HA C CA CB H RESID 3 (K): 2.500 -0.006 ----- ----- ----- -0.030 RESID 4 (H): 0.657 0.234 ----- ----- ----- 0.140 RESID 5 (S): 1.142 0.300 ----- ----- ----- 0.595 RESID 6 (D): 4.883 -0.017 ----- ----- ----- 0.925 RESID 7 (E): -2.649 0.001 ----- ----- ----- -0.621 RESID 8 (S): 1.743 -0.208 ----- ----- ----- -0.188 RESID 9 (T): 1.657 0.180 ----- ----- ----- -0.258 RESID 10 (S): 4.801 -0.042 ----- ----- ----- 0.540 RESID 14 (E): -0.280 -0.034 ----- ----- ----- -0.028 RESID 15 (S): -0.947 -0.047 ----- ----- ----- -0.215 RESID 16 (I): -0.767 -0.147 ----- ----- ----- -0.673 RESID 17 (A): 3.811 -0.399 ----- ----- ----- 0.703 RESID 18 (D): -0.267 -0.409 ----- ----- ----- -0.307 RESID 19 (N): 5.174 -0.198 ----- ----- ----- -0.036 RESID 20 (N): 1.043 -0.287 ----- ----- ----- -0.136 RESID 21 (D): 0.957 -0.252 ----- ----- ----- -0.567 RESID 22 (D): 3.253 -0.065 ----- ----- ----- -0.338 RESID 23 (S): 2.646 -0.314 ----- ----- ----- 0.618 RESID 24 (Y): 0.494 -0.272 ----- ----- ----- -0.419 RESID 25 (F): 1.524 0.138 ----- ----- ----- 0.886 RESID 26 (Q): 0.581 0.929 ----- ----- ----- 0.391 RESID 27 (R): 4.518 0.183 ----- ----- ----- -0.295 RESID 28 (K): 8.010 0.401 ----- ----- ----- 0.015 RESID 29 (P): ----- -0.046 ----- ----- ----- ----- RESID 30 (K): 3.141 -0.251 ----- ----- ----- 0.495 RESID 31 (L): 5.199 -0.188 ----- ----- ----- 0.188 RESID 32 (T): 8.141 -0.044 ----- ----- ----- -0.119 RESID 33 (E): -7.088 -0.149 ----- ----- ----- -1.030 RESID 34 (A): 2.755 0.274 ----- ----- ----- 0.051 DATA CS_STAT_INFO N RMS: 3.620 ppm Count: 29 Average Difference: -1.992 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 30 Average Difference: 0.026 +/- 0.275 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 29 Average Difference: -0.042 +/- 0.510 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 122.402 -1.093 RESID 2 (H): HA 4.653 4.653 4.551 0.102 RESID 2 (H): H 8.959 8.959 8.282 0.677 RESID 3 (K): N 123.963 123.963 124.230 -0.267 RESID 3 (K): HA 4.195 4.195 4.160 0.035 RESID 3 (K): H 8.533 8.533 8.749 -0.216 RESID 4 (H): N 120.657 120.657 115.430 5.227 RESID 4 (H): HA 4.606 4.606 4.232 0.374 RESID 4 (H): H 8.690 8.690 8.171 0.519 RESID 5 (S): N 117.522 117.522 115.658 1.864 RESID 5 (S): HA 4.347 4.347 4.118 0.229 RESID 5 (S): H 8.375 8.375 8.732 -0.357 RESID 6 (D): N 122.035 122.035 122.680 -0.645 RESID 6 (D): HA 4.569 4.569 5.098 -0.529 RESID 6 (D): H 8.405 8.405 8.006 0.399 RESID 7 (E): N 120.246 120.246 123.476 -3.230 RESID 7 (E): HA 4.273 4.273 4.520 -0.247 RESID 7 (E): H 8.237 8.237 8.373 -0.136 RESID 8 (S): N 117.720 117.720 116.863 0.857 RESID 8 (S): HA 4.398 4.398 4.219 0.179 RESID 8 (S): H 8.193 8.193 8.793 -0.600 RESID 9 (T): N 115.050 115.050 114.237 0.813 RESID 9 (T): HA 4.226 4.226 4.096 0.130 RESID 9 (T): H 8.051 8.051 8.141 -0.090 RESID 10 (S): N 116.587 116.587 111.856 4.731 RESID 10 (S): HA 4.341 4.341 4.711 -0.370 RESID 10 (S): H 8.276 8.276 7.802 0.474 RESID 14 (E): N 121.529 121.529 120.583 0.946 RESID 14 (E): HA 4.190 4.190 4.057 0.133 RESID 14 (E): H 8.117 8.117 8.662 -0.545 RESID 15 (S): N 116.705 116.705 112.250 4.455 RESID 15 (S): HA 4.331 4.331 4.415 -0.084 RESID 15 (S): H 8.114 8.114 7.368 0.746 RESID 16 (I): N 122.303 122.303 122.498 -0.195 RESID 16 (I): HA 4.061 4.061 3.819 0.242 RESID 16 (I): H 7.981 7.981 8.412 -0.431 RESID 17 (A): N 127.099 127.099 120.954 6.145 RESID 17 (A): HA 4.183 4.183 4.003 0.180 RESID 17 (A): H 8.161 8.161 7.279 0.882 RESID 18 (D): N 118.740 118.740 116.863 1.877 RESID 18 (D): HA 4.515 4.515 4.243 0.272 RESID 18 (D): H 8.134 8.134 8.983 -0.849 RESID 19 (N): N 118.913 118.913 111.916 6.997 RESID 19 (N): HA 4.565 4.565 4.723 -0.158 RESID 19 (N): H 8.189 8.189 8.103 0.086 RESID 20 (N): N 118.703 118.703 116.770 1.933 RESID 20 (N): HA 4.593 4.593 4.830 -0.237 RESID 20 (N): H 8.290 8.290 8.181 0.109 RESID 21 (D): N 119.859 119.859 120.797 -0.938 RESID 21 (D): HA 4.548 4.548 4.697 -0.149 RESID 21 (D): H 8.206 8.206 8.809 -0.603 RESID 22 (D): N 120.431 120.431 115.643 4.788 RESID 22 (D): HA 4.550 4.550 4.576 -0.026 RESID 22 (D): H 8.294 8.294 8.753 -0.459 RESID 23 (S): N 115.864 115.864 114.931 0.933 RESID 23 (S): HA 4.213 4.213 4.614 -0.401 RESID 23 (S): H 8.186 8.186 8.131 0.055 RESID 24 (Y): N 121.678 121.678 120.029 1.649 RESID 24 (Y): HA 4.270 4.270 4.836 -0.566 RESID 24 (Y): H 7.955 7.955 8.130 -0.175 RESID 25 (F): N 119.567 119.567 120.285 -0.718 RESID 25 (F): HA 4.366 4.366 4.095 0.271 RESID 25 (F): H 7.776 7.776 7.759 0.017 RESID 26 (Q): N 120.553 120.553 115.432 5.121 RESID 26 (Q): HA 4.132 4.132 4.258 -0.126 RESID 26 (Q): H 7.928 7.928 8.192 -0.264 RESID 27 (R): N 121.580 121.580 115.159 6.421 RESID 27 (R): HA 4.183 4.183 4.164 0.019 RESID 27 (R): H 8.027 8.027 8.206 -0.179 RESID 28 (K): N 123.672 123.672 115.834 7.838 RESID 28 (K): HA 4.471 4.471 4.058 0.413 RESID 28 (K): H 8.158 8.158 8.094 0.064 RESID 29 (P): HA 4.298 4.298 4.269 0.029 RESID 30 (K): N 121.864 121.864 119.496 2.368 RESID 30 (K): HA 4.195 4.195 4.290 -0.095 RESID 30 (K): H 8.307 8.307 7.827 0.480 RESID 31 (L): N 124.171 124.171 120.181 3.990 RESID 31 (L): HA 4.370 4.370 4.450 -0.080 RESID 31 (L): H 8.276 8.276 8.365 -0.089 RESID 32 (T): N 119.714 119.714 113.318 6.396 RESID 32 (T): HA 4.378 4.378 4.217 0.161 RESID 32 (T): H 7.952 7.952 8.041 -0.089 RESID 33 (E): N 121.732 121.732 121.802 -0.070 RESID 33 (E): HA 4.170 4.170 4.113 0.057 RESID 33 (E): H 7.865 7.865 8.653 -0.788 RESID 34 (A): N 127.078 127.078 127.310 -0.232 RESID 34 (A): HA 4.500 4.500 4.563 -0.063 RESID 34 (A): H 8.215 8.215 8.278 -0.063 N HA C CA CB H RESID 3 (K): -0.267 0.035 ----- ----- ----- -0.216 RESID 4 (H): 5.227 0.374 ----- ----- ----- 0.519 RESID 5 (S): 1.864 0.229 ----- ----- ----- -0.357 RESID 6 (D): -0.645 -0.529 ----- ----- ----- 0.399 RESID 7 (E): -3.230 -0.247 ----- ----- ----- -0.136 RESID 8 (S): 0.857 0.179 ----- ----- ----- -0.600 RESID 9 (T): 0.813 0.130 ----- ----- ----- -0.090 RESID 10 (S): 4.731 -0.370 ----- ----- ----- 0.474 RESID 14 (E): 0.946 0.133 ----- ----- ----- -0.545 RESID 15 (S): 4.455 -0.084 ----- ----- ----- 0.746 RESID 16 (I): -0.195 0.242 ----- ----- ----- -0.431 RESID 17 (A): 6.145 0.180 ----- ----- ----- 0.882 RESID 18 (D): 1.877 0.272 ----- ----- ----- -0.849 RESID 19 (N): 6.997 -0.158 ----- ----- ----- 0.086 RESID 20 (N): 1.933 -0.237 ----- ----- ----- 0.109 RESID 21 (D): -0.938 -0.149 ----- ----- ----- -0.603 RESID 22 (D): 4.788 -0.026 ----- ----- ----- -0.459 RESID 23 (S): 0.933 -0.401 ----- ----- ----- 0.055 RESID 24 (Y): 1.649 -0.566 ----- ----- ----- -0.175 RESID 25 (F): -0.718 0.271 ----- ----- ----- 0.017 RESID 26 (Q): 5.121 -0.126 ----- ----- ----- -0.264 RESID 27 (R): 6.421 0.019 ----- ----- ----- -0.179 RESID 28 (K): 7.838 0.413 ----- ----- ----- 0.064 RESID 29 (P): ----- 0.029 ----- ----- ----- ----- RESID 30 (K): 2.368 -0.095 ----- ----- ----- 0.480 RESID 31 (L): 3.990 -0.080 ----- ----- ----- -0.089 RESID 32 (T): 6.396 0.161 ----- ----- ----- -0.089 RESID 33 (E): -0.070 0.057 ----- ----- ----- -0.788 RESID 34 (A): -0.232 -0.063 ----- ----- ----- -0.063 DATA CS_STAT_INFO N RMS: 3.717 ppm Count: 29 Average Difference: -2.343 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 30 Average Difference: 0.010 +/- 0.250 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 29 Average Difference: 0.049 +/- 0.453 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 119.918 1.391 RESID 2 (H): HA 4.653 4.653 4.794 -0.141 RESID 2 (H): H 8.959 8.959 8.198 0.761 RESID 3 (K): N 123.963 123.963 121.804 2.159 RESID 3 (K): HA 4.195 4.195 4.521 -0.326 RESID 3 (K): H 8.533 8.533 8.542 -0.009 RESID 4 (H): N 120.657 120.657 118.252 2.405 RESID 4 (H): HA 4.606 4.606 4.718 -0.112 RESID 4 (H): H 8.690 8.690 8.738 -0.048 RESID 5 (S): N 117.522 117.522 114.253 3.269 RESID 5 (S): HA 4.347 4.347 4.403 -0.056 RESID 5 (S): H 8.375 8.375 8.117 0.258 RESID 6 (D): N 122.035 122.035 122.209 -0.174 RESID 6 (D): HA 4.569 4.569 4.476 0.093 RESID 6 (D): H 8.405 8.405 8.571 -0.166 RESID 7 (E): N 120.246 120.246 123.541 -3.295 RESID 7 (E): HA 4.273 4.273 4.441 -0.168 RESID 7 (E): H 8.237 8.237 8.740 -0.503 RESID 8 (S): N 117.720 117.720 115.348 2.372 RESID 8 (S): HA 4.398 4.398 4.649 -0.251 RESID 8 (S): H 8.193 8.193 8.592 -0.399 RESID 9 (T): N 115.050 115.050 113.760 1.290 RESID 9 (T): HA 4.226 4.226 4.095 0.131 RESID 9 (T): H 8.051 8.051 8.179 -0.128 RESID 10 (S): N 116.587 116.587 111.667 4.920 RESID 10 (S): HA 4.341 4.341 4.462 -0.121 RESID 10 (S): H 8.276 8.276 7.647 0.629 RESID 14 (E): N 121.529 121.529 121.221 0.308 RESID 14 (E): HA 4.190 4.190 4.371 -0.181 RESID 14 (E): H 8.117 8.117 8.983 -0.866 RESID 15 (S): N 116.705 116.705 114.384 2.321 RESID 15 (S): HA 4.331 4.331 4.574 -0.243 RESID 15 (S): H 8.114 8.114 8.113 0.001 RESID 16 (I): N 122.303 122.303 123.475 -1.172 RESID 16 (I): HA 4.061 4.061 3.891 0.170 RESID 16 (I): H 7.981 7.981 8.557 -0.576 RESID 17 (A): N 127.099 127.099 122.052 5.047 RESID 17 (A): HA 4.183 4.183 4.184 -0.001 RESID 17 (A): H 8.161 8.161 7.762 0.399 RESID 18 (D): N 118.740 118.740 117.469 1.271 RESID 18 (D): HA 4.515 4.515 4.368 0.147 RESID 18 (D): H 8.134 8.134 8.934 -0.800 RESID 19 (N): N 118.913 118.913 111.932 6.981 RESID 19 (N): HA 4.565 4.565 4.724 -0.159 RESID 19 (N): H 8.189 8.189 8.197 -0.008 RESID 20 (N): N 118.703 118.703 117.520 1.183 RESID 20 (N): HA 4.593 4.593 4.934 -0.341 RESID 20 (N): H 8.290 8.290 8.299 -0.009 RESID 21 (D): N 119.859 119.859 121.360 -1.501 RESID 21 (D): HA 4.548 4.548 4.898 -0.350 RESID 21 (D): H 8.206 8.206 8.874 -0.668 RESID 22 (D): N 120.431 120.431 116.307 4.124 RESID 22 (D): HA 4.550 4.550 4.668 -0.118 RESID 22 (D): H 8.294 8.294 8.631 -0.337 RESID 23 (S): N 115.864 115.864 111.199 4.665 RESID 23 (S): HA 4.213 4.213 4.751 -0.538 RESID 23 (S): H 8.186 8.186 8.082 0.104 RESID 24 (Y): N 121.678 121.678 122.509 -0.831 RESID 24 (Y): HA 4.270 4.270 4.657 -0.387 RESID 24 (Y): H 7.955 7.955 8.036 -0.081 RESID 25 (F): N 119.567 119.567 119.540 0.027 RESID 25 (F): HA 4.366 4.366 4.076 0.290 RESID 25 (F): H 7.776 7.776 7.533 0.243 RESID 26 (Q): N 120.553 120.553 117.002 3.551 RESID 26 (Q): HA 4.132 4.132 3.832 0.300 RESID 26 (Q): H 7.928 7.928 7.757 0.171 RESID 27 (R): N 121.580 121.580 119.154 2.426 RESID 27 (R): HA 4.183 4.183 4.144 0.039 RESID 27 (R): H 8.027 8.027 8.118 -0.091 RESID 28 (K): N 123.672 123.672 123.983 -0.311 RESID 28 (K): HA 4.471 4.471 4.776 -0.305 RESID 28 (K): H 8.158 8.158 8.254 -0.096 RESID 29 (P): HA 4.298 4.298 4.480 -0.182 RESID 30 (K): N 121.864 121.864 119.727 2.137 RESID 30 (K): HA 4.195 4.195 4.382 -0.187 RESID 30 (K): H 8.307 8.307 7.924 0.383 RESID 31 (L): N 124.171 124.171 120.062 4.109 RESID 31 (L): HA 4.370 4.370 4.365 0.005 RESID 31 (L): H 8.276 8.276 8.317 -0.041 RESID 32 (T): N 119.714 119.714 112.366 7.348 RESID 32 (T): HA 4.378 4.378 4.348 0.030 RESID 32 (T): H 7.952 7.952 7.715 0.237 RESID 33 (E): N 121.732 121.732 123.208 -1.476 RESID 33 (E): HA 4.170 4.170 4.413 -0.243 RESID 33 (E): H 7.865 7.865 8.680 -0.815 RESID 34 (A): N 127.078 127.078 125.910 1.168 RESID 34 (A): HA 4.500 4.500 4.811 -0.311 RESID 34 (A): H 8.215 8.215 8.173 0.042 N HA C CA CB H RESID 3 (K): 2.159 -0.326 ----- ----- ----- -0.009 RESID 4 (H): 2.405 -0.112 ----- ----- ----- -0.048 RESID 5 (S): 3.269 -0.056 ----- ----- ----- 0.258 RESID 6 (D): -0.174 0.093 ----- ----- ----- -0.166 RESID 7 (E): -3.295 -0.168 ----- ----- ----- -0.503 RESID 8 (S): 2.372 -0.251 ----- ----- ----- -0.399 RESID 9 (T): 1.290 0.131 ----- ----- ----- -0.128 RESID 10 (S): 4.920 -0.121 ----- ----- ----- 0.629 RESID 14 (E): 0.308 -0.181 ----- ----- ----- -0.866 RESID 15 (S): 2.321 -0.243 ----- ----- ----- 0.001 RESID 16 (I): -1.172 0.170 ----- ----- ----- -0.576 RESID 17 (A): 5.047 -0.001 ----- ----- ----- 0.399 RESID 18 (D): 1.271 0.147 ----- ----- ----- -0.800 RESID 19 (N): 6.981 -0.159 ----- ----- ----- -0.008 RESID 20 (N): 1.183 -0.341 ----- ----- ----- -0.009 RESID 21 (D): -1.501 -0.350 ----- ----- ----- -0.668 RESID 22 (D): 4.124 -0.118 ----- ----- ----- -0.337 RESID 23 (S): 4.665 -0.538 ----- ----- ----- 0.104 RESID 24 (Y): -0.831 -0.387 ----- ----- ----- -0.081 RESID 25 (F): 0.027 0.290 ----- ----- ----- 0.243 RESID 26 (Q): 3.551 0.300 ----- ----- ----- 0.171 RESID 27 (R): 2.426 0.039 ----- ----- ----- -0.091 RESID 28 (K): -0.311 -0.305 ----- ----- ----- -0.096 RESID 29 (P): ----- -0.182 ----- ----- ----- ----- RESID 30 (K): 2.137 -0.187 ----- ----- ----- 0.383 RESID 31 (L): 4.109 0.005 ----- ----- ----- -0.041 RESID 32 (T): 7.348 0.030 ----- ----- ----- 0.237 RESID 33 (E): -1.476 -0.243 ----- ----- ----- -0.815 RESID 34 (A): 1.168 -0.311 ----- ----- ----- 0.042 DATA CS_STAT_INFO N RMS: 3.156 ppm Count: 29 Average Difference: -1.921 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 30 Average Difference: 0.117 +/- 0.205 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 29 Average Difference: 0.083 +/- 0.411 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 118.443 2.866 RESID 2 (H): HA 4.653 4.653 4.649 0.004 RESID 2 (H): H 8.959 8.959 8.237 0.722 RESID 3 (K): N 123.963 123.963 119.288 4.675 RESID 3 (K): HA 4.195 4.195 4.248 -0.053 RESID 3 (K): H 8.533 8.533 7.303 1.230 RESID 4 (H): N 120.657 120.657 120.886 -0.229 RESID 4 (H): HA 4.606 4.606 4.608 -0.002 RESID 4 (H): H 8.690 8.690 8.890 -0.200 RESID 5 (S): N 117.522 117.522 115.294 2.228 RESID 5 (S): HA 4.347 4.347 4.365 -0.018 RESID 5 (S): H 8.375 8.375 8.227 0.148 RESID 6 (D): N 122.035 122.035 121.465 0.570 RESID 6 (D): HA 4.569 4.569 4.467 0.102 RESID 6 (D): H 8.405 8.405 8.261 0.144 RESID 7 (E): N 120.246 120.246 123.601 -3.355 RESID 7 (E): HA 4.273 4.273 4.505 -0.232 RESID 7 (E): H 8.237 8.237 8.125 0.112 RESID 8 (S): N 117.720 117.720 116.413 1.307 RESID 8 (S): HA 4.398 4.398 4.111 0.287 RESID 8 (S): H 8.193 8.193 8.665 -0.472 RESID 9 (T): N 115.050 115.050 112.085 2.965 RESID 9 (T): HA 4.226 4.226 4.019 0.207 RESID 9 (T): H 8.051 8.051 8.187 -0.136 RESID 10 (S): N 116.587 116.587 112.012 4.575 RESID 10 (S): HA 4.341 4.341 4.674 -0.333 RESID 10 (S): H 8.276 8.276 7.881 0.395 RESID 14 (E): N 121.529 121.529 119.744 1.785 RESID 14 (E): HA 4.190 4.190 4.134 0.056 RESID 14 (E): H 8.117 8.117 8.951 -0.834 RESID 15 (S): N 116.705 116.705 112.091 4.614 RESID 15 (S): HA 4.331 4.331 4.302 0.029 RESID 15 (S): H 8.114 8.114 7.979 0.135 RESID 16 (I): N 122.303 122.303 126.014 -3.711 RESID 16 (I): HA 4.061 4.061 4.084 -0.023 RESID 16 (I): H 7.981 7.981 8.359 -0.378 RESID 17 (A): N 127.099 127.099 122.290 4.809 RESID 17 (A): HA 4.183 4.183 3.884 0.299 RESID 17 (A): H 8.161 8.161 7.648 0.513 RESID 18 (D): N 118.740 118.740 119.935 -1.195 RESID 18 (D): HA 4.515 4.515 4.172 0.343 RESID 18 (D): H 8.134 8.134 9.031 -0.897 RESID 19 (N): N 118.913 118.913 113.087 5.826 RESID 19 (N): HA 4.565 4.565 4.819 -0.254 RESID 19 (N): H 8.189 8.189 8.631 -0.442 RESID 20 (N): N 118.703 118.703 116.528 2.175 RESID 20 (N): HA 4.593 4.593 4.786 -0.193 RESID 20 (N): H 8.290 8.290 7.775 0.515 RESID 21 (D): N 119.859 119.859 121.055 -1.196 RESID 21 (D): HA 4.548 4.548 4.425 0.123 RESID 21 (D): H 8.206 8.206 8.730 -0.524 RESID 22 (D): N 120.431 120.431 116.575 3.856 RESID 22 (D): HA 4.550 4.550 4.716 -0.166 RESID 22 (D): H 8.294 8.294 8.561 -0.267 RESID 23 (S): N 115.864 115.864 113.404 2.460 RESID 23 (S): HA 4.213 4.213 4.568 -0.355 RESID 23 (S): H 8.186 8.186 8.176 0.010 RESID 24 (Y): N 121.678 121.678 122.200 -0.522 RESID 24 (Y): HA 4.270 4.270 4.541 -0.271 RESID 24 (Y): H 7.955 7.955 8.657 -0.702 RESID 25 (F): N 119.567 119.567 118.133 1.434 RESID 25 (F): HA 4.366 4.366 3.726 0.640 RESID 25 (F): H 7.776 7.776 7.513 0.263 RESID 26 (Q): N 120.553 120.553 116.840 3.713 RESID 26 (Q): HA 4.132 4.132 4.157 -0.025 RESID 26 (Q): H 7.928 7.928 7.986 -0.058 RESID 27 (R): N 121.580 121.580 116.989 4.591 RESID 27 (R): HA 4.183 4.183 4.162 0.021 RESID 27 (R): H 8.027 8.027 8.068 -0.041 RESID 28 (K): N 123.672 123.672 125.019 -1.347 RESID 28 (K): HA 4.471 4.471 4.778 -0.307 RESID 28 (K): H 8.158 8.158 7.887 0.271 RESID 29 (P): HA 4.298 4.298 4.266 0.032 RESID 30 (K): N 121.864 121.864 119.062 2.802 RESID 30 (K): HA 4.195 4.195 4.185 0.010 RESID 30 (K): H 8.307 8.307 8.417 -0.110 RESID 31 (L): N 124.171 124.171 124.489 -0.318 RESID 31 (L): HA 4.370 4.370 4.528 -0.158 RESID 31 (L): H 8.276 8.276 8.195 0.081 RESID 32 (T): N 119.714 119.714 114.459 5.255 RESID 32 (T): HA 4.378 4.378 4.250 0.128 RESID 32 (T): H 7.952 7.952 7.632 0.320 RESID 33 (E): N 121.732 121.732 122.591 -0.859 RESID 33 (E): HA 4.170 4.170 4.366 -0.196 RESID 33 (E): H 7.865 7.865 8.617 -0.752 RESID 34 (A): N 127.078 127.078 128.555 -1.477 RESID 34 (A): HA 4.500 4.500 4.757 -0.257 RESID 34 (A): H 8.215 8.215 8.262 -0.047 N HA C CA CB H RESID 3 (K): 4.675 -0.053 ----- ----- ----- 1.230 RESID 4 (H): -0.229 -0.002 ----- ----- ----- -0.200 RESID 5 (S): 2.228 -0.018 ----- ----- ----- 0.148 RESID 6 (D): 0.570 0.102 ----- ----- ----- 0.144 RESID 7 (E): -3.355 -0.232 ----- ----- ----- 0.112 RESID 8 (S): 1.307 0.287 ----- ----- ----- -0.472 RESID 9 (T): 2.965 0.207 ----- ----- ----- -0.136 RESID 10 (S): 4.575 -0.333 ----- ----- ----- 0.395 RESID 14 (E): 1.785 0.056 ----- ----- ----- -0.834 RESID 15 (S): 4.614 0.029 ----- ----- ----- 0.135 RESID 16 (I): -3.711 -0.023 ----- ----- ----- -0.378 RESID 17 (A): 4.809 0.299 ----- ----- ----- 0.513 RESID 18 (D): -1.195 0.343 ----- ----- ----- -0.897 RESID 19 (N): 5.826 -0.254 ----- ----- ----- -0.442 RESID 20 (N): 2.175 -0.193 ----- ----- ----- 0.515 RESID 21 (D): -1.196 0.123 ----- ----- ----- -0.524 RESID 22 (D): 3.856 -0.166 ----- ----- ----- -0.267 RESID 23 (S): 2.460 -0.355 ----- ----- ----- 0.010 RESID 24 (Y): -0.522 -0.271 ----- ----- ----- -0.702 RESID 25 (F): 1.434 0.640 ----- ----- ----- 0.263 RESID 26 (Q): 3.713 -0.025 ----- ----- ----- -0.058 RESID 27 (R): 4.591 0.021 ----- ----- ----- -0.041 RESID 28 (K): -1.347 -0.307 ----- ----- ----- 0.271 RESID 29 (P): ----- 0.032 ----- ----- ----- ----- RESID 30 (K): 2.802 0.010 ----- ----- ----- -0.110 RESID 31 (L): -0.318 -0.158 ----- ----- ----- 0.081 RESID 32 (T): 5.255 0.128 ----- ----- ----- 0.320 RESID 33 (E): -0.859 -0.196 ----- ----- ----- -0.752 RESID 34 (A): -1.477 -0.257 ----- ----- ----- -0.047 DATA CS_STAT_INFO N RMS: 3.104 ppm Count: 29 Average Difference: -1.665 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 30 Average Difference: 0.019 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 29 Average Difference: 0.035 +/- 0.484 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 118.983 2.326 RESID 2 (H): HA 4.653 4.653 4.820 -0.167 RESID 2 (H): H 8.959 8.959 8.095 0.864 RESID 3 (K): N 123.963 123.963 121.717 2.246 RESID 3 (K): HA 4.195 4.195 4.280 -0.085 RESID 3 (K): H 8.533 8.533 7.290 1.243 RESID 4 (H): N 120.657 120.657 121.591 -0.934 RESID 4 (H): HA 4.606 4.606 4.582 0.024 RESID 4 (H): H 8.690 8.690 8.634 0.056 RESID 5 (S): N 117.522 117.522 119.123 -1.601 RESID 5 (S): HA 4.347 4.347 3.893 0.454 RESID 5 (S): H 8.375 8.375 8.503 -0.128 RESID 6 (D): N 122.035 122.035 117.935 4.100 RESID 6 (D): HA 4.569 4.569 4.158 0.411 RESID 6 (D): H 8.405 8.405 8.274 0.131 RESID 7 (E): N 120.246 120.246 115.548 4.698 RESID 7 (E): HA 4.273 4.273 4.394 -0.121 RESID 7 (E): H 8.237 8.237 8.319 -0.082 RESID 8 (S): N 117.720 117.720 116.146 1.574 RESID 8 (S): HA 4.398 4.398 4.681 -0.283 RESID 8 (S): H 8.193 8.193 8.060 0.133 RESID 9 (T): N 115.050 115.050 114.955 0.095 RESID 9 (T): HA 4.226 4.226 3.886 0.340 RESID 9 (T): H 8.051 8.051 7.899 0.152 RESID 10 (S): N 116.587 116.587 117.231 -0.644 RESID 10 (S): HA 4.341 4.341 3.983 0.358 RESID 10 (S): H 8.276 8.276 8.489 -0.213 RESID 14 (E): N 121.529 121.529 121.584 -0.055 RESID 14 (E): HA 4.190 4.190 4.336 -0.146 RESID 14 (E): H 8.117 8.117 8.771 -0.654 RESID 15 (S): N 116.705 116.705 115.588 1.117 RESID 15 (S): HA 4.331 4.331 4.603 -0.272 RESID 15 (S): H 8.114 8.114 7.991 0.123 RESID 16 (I): N 122.303 122.303 122.553 -0.250 RESID 16 (I): HA 4.061 4.061 3.904 0.157 RESID 16 (I): H 7.981 7.981 8.456 -0.475 RESID 17 (A): N 127.099 127.099 122.322 4.777 RESID 17 (A): HA 4.183 4.183 4.031 0.152 RESID 17 (A): H 8.161 8.161 7.430 0.731 RESID 18 (D): N 118.740 118.740 117.079 1.661 RESID 18 (D): HA 4.515 4.515 4.147 0.368 RESID 18 (D): H 8.134 8.134 8.928 -0.794 RESID 19 (N): N 118.913 118.913 111.535 7.378 RESID 19 (N): HA 4.565 4.565 4.699 -0.134 RESID 19 (N): H 8.189 8.189 8.103 0.086 RESID 20 (N): N 118.703 118.703 119.404 -0.701 RESID 20 (N): HA 4.593 4.593 4.763 -0.170 RESID 20 (N): H 8.290 8.290 8.034 0.256 RESID 21 (D): N 119.859 119.859 120.607 -0.748 RESID 21 (D): HA 4.548 4.548 4.651 -0.103 RESID 21 (D): H 8.206 8.206 8.818 -0.612 RESID 22 (D): N 120.431 120.431 118.771 1.660 RESID 22 (D): HA 4.550 4.550 4.770 -0.220 RESID 22 (D): H 8.294 8.294 8.559 -0.265 RESID 23 (S): N 115.864 115.864 110.763 5.101 RESID 23 (S): HA 4.213 4.213 4.734 -0.521 RESID 23 (S): H 8.186 8.186 8.193 -0.007 RESID 24 (Y): N 121.678 121.678 121.947 -0.269 RESID 24 (Y): HA 4.270 4.270 4.724 -0.454 RESID 24 (Y): H 7.955 7.955 7.909 0.046 RESID 25 (F): N 119.567 119.567 120.168 -0.601 RESID 25 (F): HA 4.366 4.366 4.339 0.027 RESID 25 (F): H 7.776 7.776 7.895 -0.119 RESID 26 (Q): N 120.553 120.553 115.731 4.822 RESID 26 (Q): HA 4.132 4.132 3.906 0.226 RESID 26 (Q): H 7.928 7.928 7.448 0.480 RESID 27 (R): N 121.580 121.580 117.349 4.231 RESID 27 (R): HA 4.183 4.183 4.081 0.102 RESID 27 (R): H 8.027 8.027 8.139 -0.112 RESID 28 (K): N 123.672 123.672 121.962 1.710 RESID 28 (K): HA 4.471 4.471 4.764 -0.293 RESID 28 (K): H 8.158 8.158 7.697 0.461 RESID 29 (P): HA 4.298 4.298 4.260 0.038 RESID 30 (K): N 121.864 121.864 117.188 4.676 RESID 30 (K): HA 4.195 4.195 4.339 -0.144 RESID 30 (K): H 8.307 8.307 8.276 0.031 RESID 31 (L): N 124.171 124.171 120.003 4.168 RESID 31 (L): HA 4.370 4.370 4.023 0.347 RESID 31 (L): H 8.276 8.276 7.731 0.545 RESID 32 (T): N 119.714 119.714 111.732 7.982 RESID 32 (T): HA 4.378 4.378 3.916 0.462 RESID 32 (T): H 7.952 7.952 8.093 -0.141 RESID 33 (E): N 121.732 121.732 117.096 4.636 RESID 33 (E): HA 4.170 4.170 3.997 0.173 RESID 33 (E): H 7.865 7.865 8.466 -0.601 RESID 34 (A): N 127.078 127.078 122.419 4.659 RESID 34 (A): HA 4.500 4.500 4.651 -0.151 RESID 34 (A): H 8.215 8.215 8.172 0.043 N HA C CA CB H RESID 3 (K): 2.246 -0.085 ----- ----- ----- 1.243 RESID 4 (H): -0.934 0.024 ----- ----- ----- 0.056 RESID 5 (S): -1.601 0.454 ----- ----- ----- -0.128 RESID 6 (D): 4.100 0.411 ----- ----- ----- 0.131 RESID 7 (E): 4.698 -0.121 ----- ----- ----- -0.082 RESID 8 (S): 1.574 -0.283 ----- ----- ----- 0.133 RESID 9 (T): 0.095 0.340 ----- ----- ----- 0.152 RESID 10 (S): -0.644 0.358 ----- ----- ----- -0.213 RESID 14 (E): -0.055 -0.146 ----- ----- ----- -0.654 RESID 15 (S): 1.117 -0.272 ----- ----- ----- 0.123 RESID 16 (I): -0.250 0.157 ----- ----- ----- -0.475 RESID 17 (A): 4.777 0.152 ----- ----- ----- 0.731 RESID 18 (D): 1.661 0.368 ----- ----- ----- -0.794 RESID 19 (N): 7.378 -0.134 ----- ----- ----- 0.086 RESID 20 (N): -0.701 -0.170 ----- ----- ----- 0.256 RESID 21 (D): -0.748 -0.103 ----- ----- ----- -0.612 RESID 22 (D): 1.660 -0.220 ----- ----- ----- -0.265 RESID 23 (S): 5.101 -0.521 ----- ----- ----- -0.007 RESID 24 (Y): -0.269 -0.454 ----- ----- ----- 0.046 RESID 25 (F): -0.601 0.027 ----- ----- ----- -0.119 RESID 26 (Q): 4.822 0.226 ----- ----- ----- 0.480 RESID 27 (R): 4.231 0.102 ----- ----- ----- -0.112 RESID 28 (K): 1.710 -0.293 ----- ----- ----- 0.461 RESID 29 (P): ----- 0.038 ----- ----- ----- ----- RESID 30 (K): 4.676 -0.144 ----- ----- ----- 0.031 RESID 31 (L): 4.168 0.347 ----- ----- ----- 0.545 RESID 32 (T): 7.982 0.462 ----- ----- ----- -0.141 RESID 33 (E): 4.636 0.173 ----- ----- ----- -0.601 RESID 34 (A): 4.659 -0.151 ----- ----- ----- 0.043 DATA CS_STAT_INFO N RMS: 3.511 ppm Count: 29 Average Difference: -2.338 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 30 Average Difference: -0.012 +/- 0.273 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 29 Average Difference: -0.041 +/- 0.458 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 119.078 2.231 RESID 2 (H): HA 4.653 4.653 4.751 -0.098 RESID 2 (H): H 8.959 8.959 7.789 1.170 RESID 3 (K): N 123.963 123.963 123.749 0.214 RESID 3 (K): HA 4.195 4.195 4.063 0.132 RESID 3 (K): H 8.533 8.533 8.669 -0.136 RESID 4 (H): N 120.657 120.657 122.126 -1.469 RESID 4 (H): HA 4.606 4.606 4.676 -0.070 RESID 4 (H): H 8.690 8.690 8.527 0.163 RESID 5 (S): N 117.522 117.522 117.564 -0.042 RESID 5 (S): HA 4.347 4.347 4.524 -0.177 RESID 5 (S): H 8.375 8.375 8.797 -0.422 RESID 6 (D): N 122.035 122.035 121.649 0.386 RESID 6 (D): HA 4.569 4.569 4.468 0.101 RESID 6 (D): H 8.405 8.405 8.647 -0.242 RESID 7 (E): N 120.246 120.246 121.584 -1.338 RESID 7 (E): HA 4.273 4.273 4.474 -0.201 RESID 7 (E): H 8.237 8.237 8.565 -0.328 RESID 8 (S): N 117.720 117.720 115.684 2.036 RESID 8 (S): HA 4.398 4.398 4.635 -0.237 RESID 8 (S): H 8.193 8.193 8.408 -0.215 RESID 9 (T): N 115.050 115.050 114.836 0.214 RESID 9 (T): HA 4.226 4.226 4.187 0.039 RESID 9 (T): H 8.051 8.051 8.118 -0.067 RESID 10 (S): N 116.587 116.587 116.854 -0.267 RESID 10 (S): HA 4.341 4.341 3.930 0.411 RESID 10 (S): H 8.276 8.276 8.905 -0.629 RESID 14 (E): N 121.529 121.529 118.938 2.591 RESID 14 (E): HA 4.190 4.190 3.962 0.228 RESID 14 (E): H 8.117 8.117 8.547 -0.430 RESID 15 (S): N 116.705 116.705 111.822 4.883 RESID 15 (S): HA 4.331 4.331 4.180 0.151 RESID 15 (S): H 8.114 8.114 7.274 0.840 RESID 16 (I): N 122.303 122.303 121.449 0.854 RESID 16 (I): HA 4.061 4.061 4.191 -0.130 RESID 16 (I): H 7.981 7.981 8.222 -0.241 RESID 17 (A): N 127.099 127.099 122.991 4.108 RESID 17 (A): HA 4.183 4.183 4.414 -0.231 RESID 17 (A): H 8.161 8.161 7.432 0.729 RESID 18 (D): N 118.740 118.740 117.071 1.669 RESID 18 (D): HA 4.515 4.515 4.930 -0.415 RESID 18 (D): H 8.134 8.134 8.344 -0.210 RESID 19 (N): N 118.913 118.913 115.170 3.743 RESID 19 (N): HA 4.565 4.565 4.774 -0.209 RESID 19 (N): H 8.189 8.189 8.236 -0.047 RESID 20 (N): N 118.703 118.703 118.489 0.214 RESID 20 (N): HA 4.593 4.593 4.887 -0.294 RESID 20 (N): H 8.290 8.290 8.501 -0.211 RESID 21 (D): N 119.859 119.859 118.327 1.532 RESID 21 (D): HA 4.548 4.548 4.358 0.190 RESID 21 (D): H 8.206 8.206 8.086 0.120 RESID 22 (D): N 120.431 120.431 117.684 2.747 RESID 22 (D): HA 4.550 4.550 4.526 0.024 RESID 22 (D): H 8.294 8.294 8.431 -0.137 RESID 23 (S): N 115.864 115.864 113.687 2.177 RESID 23 (S): HA 4.213 4.213 4.597 -0.384 RESID 23 (S): H 8.186 8.186 7.778 0.408 RESID 24 (Y): N 121.678 121.678 117.347 4.331 RESID 24 (Y): HA 4.270 4.270 4.855 -0.585 RESID 24 (Y): H 7.955 7.955 7.167 0.788 RESID 25 (F): N 119.567 119.567 119.048 0.519 RESID 25 (F): HA 4.366 4.366 4.558 -0.192 RESID 25 (F): H 7.776 7.776 7.399 0.377 RESID 26 (Q): N 120.553 120.553 116.030 4.523 RESID 26 (Q): HA 4.132 4.132 4.462 -0.330 RESID 26 (Q): H 7.928 7.928 7.951 -0.023 RESID 27 (R): N 121.580 121.580 119.168 2.412 RESID 27 (R): HA 4.183 4.183 4.107 0.076 RESID 27 (R): H 8.027 8.027 8.263 -0.236 RESID 28 (K): N 123.672 123.672 124.841 -1.169 RESID 28 (K): HA 4.471 4.471 4.782 -0.311 RESID 28 (K): H 8.158 8.158 8.186 -0.028 RESID 29 (P): HA 4.298 4.298 4.316 -0.018 RESID 30 (K): N 121.864 121.864 119.365 2.499 RESID 30 (K): HA 4.195 4.195 4.277 -0.082 RESID 30 (K): H 8.307 8.307 8.407 -0.100 RESID 31 (L): N 124.171 124.171 122.347 1.824 RESID 31 (L): HA 4.370 4.370 4.566 -0.196 RESID 31 (L): H 8.276 8.276 8.336 -0.060 RESID 32 (T): N 119.714 119.714 110.444 9.270 RESID 32 (T): HA 4.378 4.378 4.404 -0.026 RESID 32 (T): H 7.952 7.952 7.578 0.374 RESID 33 (E): N 121.732 121.732 122.215 -0.483 RESID 33 (E): HA 4.170 4.170 4.195 -0.025 RESID 33 (E): H 7.865 7.865 8.201 -0.336 RESID 34 (A): N 127.078 127.078 123.756 3.322 RESID 34 (A): HA 4.500 4.500 4.187 0.313 RESID 34 (A): H 8.215 8.215 8.305 -0.090 N HA C CA CB H RESID 3 (K): 0.214 0.132 ----- ----- ----- -0.136 RESID 4 (H): -1.469 -0.070 ----- ----- ----- 0.163 RESID 5 (S): -0.042 -0.177 ----- ----- ----- -0.422 RESID 6 (D): 0.386 0.101 ----- ----- ----- -0.242 RESID 7 (E): -1.338 -0.201 ----- ----- ----- -0.328 RESID 8 (S): 2.036 -0.237 ----- ----- ----- -0.215 RESID 9 (T): 0.214 0.039 ----- ----- ----- -0.067 RESID 10 (S): -0.267 0.411 ----- ----- ----- -0.629 RESID 14 (E): 2.591 0.228 ----- ----- ----- -0.430 RESID 15 (S): 4.883 0.151 ----- ----- ----- 0.840 RESID 16 (I): 0.854 -0.130 ----- ----- ----- -0.241 RESID 17 (A): 4.108 -0.231 ----- ----- ----- 0.729 RESID 18 (D): 1.669 -0.415 ----- ----- ----- -0.210 RESID 19 (N): 3.743 -0.209 ----- ----- ----- -0.047 RESID 20 (N): 0.214 -0.294 ----- ----- ----- -0.211 RESID 21 (D): 1.532 0.190 ----- ----- ----- 0.120 RESID 22 (D): 2.747 0.024 ----- ----- ----- -0.137 RESID 23 (S): 2.177 -0.384 ----- ----- ----- 0.408 RESID 24 (Y): 4.331 -0.585 ----- ----- ----- 0.788 RESID 25 (F): 0.519 -0.192 ----- ----- ----- 0.377 RESID 26 (Q): 4.523 -0.330 ----- ----- ----- -0.023 RESID 27 (R): 2.412 0.076 ----- ----- ----- -0.236 RESID 28 (K): -1.169 -0.311 ----- ----- ----- -0.028 RESID 29 (P): ----- -0.018 ----- ----- ----- ----- RESID 30 (K): 2.499 -0.082 ----- ----- ----- -0.100 RESID 31 (L): 1.824 -0.196 ----- ----- ----- -0.060 RESID 32 (T): 9.270 -0.026 ----- ----- ----- 0.374 RESID 33 (E): -0.483 -0.025 ----- ----- ----- -0.336 RESID 34 (A): 3.322 0.313 ----- ----- ----- -0.090 DATA CS_STAT_INFO N RMS: 2.915 ppm Count: 29 Average Difference: -1.846 +/- 2.296 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 30 Average Difference: 0.085 +/- 0.227 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 29 Average Difference: -0.027 +/- 0.425 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 119.793 1.516 RESID 2 (H): HA 4.653 4.653 4.770 -0.117 RESID 2 (H): H 8.959 8.959 8.590 0.369 RESID 3 (K): N 123.963 123.963 119.155 4.808 RESID 3 (K): HA 4.195 4.195 4.400 -0.205 RESID 3 (K): H 8.533 8.533 8.486 0.047 RESID 4 (H): N 120.657 120.657 120.215 0.442 RESID 4 (H): HA 4.606 4.606 4.466 0.140 RESID 4 (H): H 8.690 8.690 8.054 0.636 RESID 5 (S): N 117.522 117.522 117.876 -0.354 RESID 5 (S): HA 4.347 4.347 4.545 -0.198 RESID 5 (S): H 8.375 8.375 8.342 0.033 RESID 6 (D): N 122.035 122.035 126.870 -4.835 RESID 6 (D): HA 4.569 4.569 4.587 -0.018 RESID 6 (D): H 8.405 8.405 8.977 -0.572 RESID 7 (E): N 120.246 120.246 118.140 2.106 RESID 7 (E): HA 4.273 4.273 4.266 0.007 RESID 7 (E): H 8.237 8.237 8.249 -0.012 RESID 8 (S): N 117.720 117.720 116.518 1.202 RESID 8 (S): HA 4.398 4.398 4.612 -0.214 RESID 8 (S): H 8.193 8.193 8.682 -0.489 RESID 9 (T): N 115.050 115.050 113.414 1.636 RESID 9 (T): HA 4.226 4.226 4.022 0.204 RESID 9 (T): H 8.051 8.051 8.629 -0.578 RESID 10 (S): N 116.587 116.587 113.133 3.454 RESID 10 (S): HA 4.341 4.341 4.849 -0.508 RESID 10 (S): H 8.276 8.276 7.537 0.739 RESID 14 (E): N 121.529 121.529 121.313 0.216 RESID 14 (E): HA 4.190 4.190 4.060 0.130 RESID 14 (E): H 8.117 8.117 7.732 0.385 RESID 15 (S): N 116.705 116.705 115.667 1.038 RESID 15 (S): HA 4.331 4.331 4.375 -0.044 RESID 15 (S): H 8.114 8.114 7.097 1.017 RESID 16 (I): N 122.303 122.303 122.658 -0.355 RESID 16 (I): HA 4.061 4.061 3.843 0.218 RESID 16 (I): H 7.981 7.981 8.422 -0.441 RESID 17 (A): N 127.099 127.099 123.736 3.363 RESID 17 (A): HA 4.183 4.183 4.183 -0.000 RESID 17 (A): H 8.161 8.161 8.492 -0.331 RESID 18 (D): N 118.740 118.740 118.430 0.310 RESID 18 (D): HA 4.515 4.515 4.538 -0.023 RESID 18 (D): H 8.134 8.134 8.591 -0.457 RESID 19 (N): N 118.913 118.913 114.903 4.010 RESID 19 (N): HA 4.565 4.565 4.645 -0.080 RESID 19 (N): H 8.189 8.189 8.153 0.036 RESID 20 (N): N 118.703 118.703 117.310 1.393 RESID 20 (N): HA 4.593 4.593 4.543 0.050 RESID 20 (N): H 8.290 8.290 7.847 0.443 RESID 21 (D): N 119.859 119.859 119.409 0.450 RESID 21 (D): HA 4.548 4.548 3.951 0.597 RESID 21 (D): H 8.206 8.206 8.393 -0.187 RESID 22 (D): N 120.431 120.431 115.634 4.797 RESID 22 (D): HA 4.550 4.550 4.539 0.011 RESID 22 (D): H 8.294 8.294 8.246 0.048 RESID 23 (S): N 115.864 115.864 113.472 2.392 RESID 23 (S): HA 4.213 4.213 4.522 -0.309 RESID 23 (S): H 8.186 8.186 7.666 0.520 RESID 24 (Y): N 121.678 121.678 113.590 8.088 RESID 24 (Y): HA 4.270 4.270 4.917 -0.647 RESID 24 (Y): H 7.955 7.955 7.287 0.668 RESID 25 (F): N 119.567 119.567 122.389 -2.822 RESID 25 (F): HA 4.366 4.366 4.828 -0.462 RESID 25 (F): H 7.776 7.776 8.204 -0.428 RESID 26 (Q): N 120.553 120.553 118.580 1.973 RESID 26 (Q): HA 4.132 4.132 4.297 -0.165 RESID 26 (Q): H 7.928 7.928 8.631 -0.703 RESID 27 (R): N 121.580 121.580 122.390 -0.810 RESID 27 (R): HA 4.183 4.183 4.207 -0.024 RESID 27 (R): H 8.027 8.027 7.859 0.168 RESID 28 (K): N 123.672 123.672 122.597 1.075 RESID 28 (K): HA 4.471 4.471 4.674 -0.203 RESID 28 (K): H 8.158 8.158 7.983 0.175 RESID 29 (P): HA 4.298 4.298 4.415 -0.117 RESID 30 (K): N 121.864 121.864 119.289 2.575 RESID 30 (K): HA 4.195 4.195 4.296 -0.101 RESID 30 (K): H 8.307 8.307 7.664 0.643 RESID 31 (L): N 124.171 124.171 123.539 0.632 RESID 31 (L): HA 4.370 4.370 4.533 -0.163 RESID 31 (L): H 8.276 8.276 8.516 -0.240 RESID 32 (T): N 119.714 119.714 116.327 3.387 RESID 32 (T): HA 4.378 4.378 3.956 0.422 RESID 32 (T): H 7.952 7.952 8.505 -0.553 RESID 33 (E): N 121.732 121.732 121.854 -0.122 RESID 33 (E): HA 4.170 4.170 4.371 -0.201 RESID 33 (E): H 7.865 7.865 8.563 -0.698 RESID 34 (A): N 127.078 127.078 130.228 -3.150 RESID 34 (A): HA 4.500 4.500 4.509 -0.009 RESID 34 (A): H 8.215 8.215 8.573 -0.358 N HA C CA CB H RESID 3 (K): 4.808 -0.205 ----- ----- ----- 0.047 RESID 4 (H): 0.442 0.140 ----- ----- ----- 0.636 RESID 5 (S): -0.354 -0.198 ----- ----- ----- 0.033 RESID 6 (D): -4.835 -0.018 ----- ----- ----- -0.572 RESID 7 (E): 2.106 0.007 ----- ----- ----- -0.012 RESID 8 (S): 1.202 -0.214 ----- ----- ----- -0.489 RESID 9 (T): 1.636 0.204 ----- ----- ----- -0.578 RESID 10 (S): 3.454 -0.508 ----- ----- ----- 0.739 RESID 14 (E): 0.216 0.130 ----- ----- ----- 0.385 RESID 15 (S): 1.038 -0.044 ----- ----- ----- 1.017 RESID 16 (I): -0.355 0.218 ----- ----- ----- -0.441 RESID 17 (A): 3.363 -0.000 ----- ----- ----- -0.331 RESID 18 (D): 0.310 -0.023 ----- ----- ----- -0.457 RESID 19 (N): 4.010 -0.080 ----- ----- ----- 0.036 RESID 20 (N): 1.393 0.050 ----- ----- ----- 0.443 RESID 21 (D): 0.450 0.597 ----- ----- ----- -0.187 RESID 22 (D): 4.797 0.011 ----- ----- ----- 0.048 RESID 23 (S): 2.392 -0.309 ----- ----- ----- 0.520 RESID 24 (Y): 8.088 -0.647 ----- ----- ----- 0.668 RESID 25 (F): -2.822 -0.462 ----- ----- ----- -0.428 RESID 26 (Q): 1.973 -0.165 ----- ----- ----- -0.703 RESID 27 (R): -0.810 -0.024 ----- ----- ----- 0.168 RESID 28 (K): 1.075 -0.203 ----- ----- ----- 0.175 RESID 29 (P): ----- -0.117 ----- ----- ----- ----- RESID 30 (K): 2.575 -0.101 ----- ----- ----- 0.643 RESID 31 (L): 0.632 -0.163 ----- ----- ----- -0.240 RESID 32 (T): 3.387 0.422 ----- ----- ----- -0.553 RESID 33 (E): -0.122 -0.201 ----- ----- ----- -0.698 RESID 34 (A): -3.150 -0.009 ----- ----- ----- -0.358 DATA CS_STAT_INFO N RMS: 2.857 ppm Count: 29 Average Difference: -1.325 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 30 Average Difference: 0.068 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 29 Average Difference: 0.004 +/- 0.492 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 119.387 1.922 RESID 2 (H): HA 4.653 4.653 4.982 -0.329 RESID 2 (H): H 8.959 8.959 8.037 0.922 RESID 3 (K): N 123.963 123.963 119.265 4.698 RESID 3 (K): HA 4.195 4.195 4.504 -0.309 RESID 3 (K): H 8.533 8.533 8.542 -0.009 RESID 4 (H): N 120.657 120.657 117.737 2.920 RESID 4 (H): HA 4.606 4.606 4.575 0.031 RESID 4 (H): H 8.690 8.690 8.289 0.401 RESID 5 (S): N 117.522 117.522 113.273 4.249 RESID 5 (S): HA 4.347 4.347 4.460 -0.113 RESID 5 (S): H 8.375 8.375 8.398 -0.023 RESID 6 (D): N 122.035 122.035 119.947 2.088 RESID 6 (D): HA 4.569 4.569 4.746 -0.177 RESID 6 (D): H 8.405 8.405 7.767 0.638 RESID 7 (E): N 120.246 120.246 122.174 -1.928 RESID 7 (E): HA 4.273 4.273 4.497 -0.224 RESID 7 (E): H 8.237 8.237 8.453 -0.216 RESID 8 (S): N 117.720 117.720 116.482 1.238 RESID 8 (S): HA 4.398 4.398 4.153 0.245 RESID 8 (S): H 8.193 8.193 8.924 -0.731 RESID 9 (T): N 115.050 115.050 113.621 1.429 RESID 9 (T): HA 4.226 4.226 4.141 0.085 RESID 9 (T): H 8.051 8.051 8.141 -0.090 RESID 10 (S): N 116.587 116.587 112.979 3.608 RESID 10 (S): HA 4.341 4.341 4.507 -0.166 RESID 10 (S): H 8.276 8.276 8.201 0.075 RESID 14 (E): N 121.529 121.529 122.765 -1.236 RESID 14 (E): HA 4.190 4.190 4.028 0.162 RESID 14 (E): H 8.117 8.117 8.869 -0.752 RESID 15 (S): N 116.705 116.705 113.460 3.245 RESID 15 (S): HA 4.331 4.331 4.333 -0.002 RESID 15 (S): H 8.114 8.114 7.724 0.390 RESID 16 (I): N 122.303 122.303 122.235 0.068 RESID 16 (I): HA 4.061 4.061 3.823 0.238 RESID 16 (I): H 7.981 7.981 8.647 -0.666 RESID 17 (A): N 127.099 127.099 120.361 6.738 RESID 17 (A): HA 4.183 4.183 4.174 0.009 RESID 17 (A): H 8.161 8.161 7.800 0.361 RESID 18 (D): N 118.740 118.740 117.171 1.569 RESID 18 (D): HA 4.515 4.515 4.194 0.321 RESID 18 (D): H 8.134 8.134 8.880 -0.746 RESID 19 (N): N 118.913 118.913 112.883 6.030 RESID 19 (N): HA 4.565 4.565 4.721 -0.156 RESID 19 (N): H 8.189 8.189 7.997 0.192 RESID 20 (N): N 118.703 118.703 118.153 0.550 RESID 20 (N): HA 4.593 4.593 4.884 -0.291 RESID 20 (N): H 8.290 8.290 8.215 0.075 RESID 21 (D): N 119.859 119.859 120.305 -0.446 RESID 21 (D): HA 4.548 4.548 4.636 -0.088 RESID 21 (D): H 8.206 8.206 8.832 -0.626 RESID 22 (D): N 120.431 120.431 118.909 1.522 RESID 22 (D): HA 4.550 4.550 4.437 0.113 RESID 22 (D): H 8.294 8.294 8.604 -0.310 RESID 23 (S): N 115.864 115.864 111.951 3.913 RESID 23 (S): HA 4.213 4.213 4.674 -0.461 RESID 23 (S): H 8.186 8.186 8.038 0.148 RESID 24 (Y): N 121.678 121.678 120.179 1.499 RESID 24 (Y): HA 4.270 4.270 4.601 -0.331 RESID 24 (Y): H 7.955 7.955 7.937 0.018 RESID 25 (F): N 119.567 119.567 119.138 0.429 RESID 25 (F): HA 4.366 4.366 4.468 -0.102 RESID 25 (F): H 7.776 7.776 7.619 0.157 RESID 26 (Q): N 120.553 120.553 118.556 1.997 RESID 26 (Q): HA 4.132 4.132 4.201 -0.069 RESID 26 (Q): H 7.928 7.928 8.216 -0.288 RESID 27 (R): N 121.580 121.580 119.474 2.106 RESID 27 (R): HA 4.183 4.183 4.075 0.108 RESID 27 (R): H 8.027 8.027 7.885 0.142 RESID 28 (K): N 123.672 123.672 117.545 6.127 RESID 28 (K): HA 4.471 4.471 4.030 0.441 RESID 28 (K): H 8.158 8.158 8.505 -0.347 RESID 29 (P): HA 4.298 4.298 4.307 -0.009 RESID 30 (K): N 121.864 121.864 116.489 5.375 RESID 30 (K): HA 4.195 4.195 4.138 0.057 RESID 30 (K): H 8.307 8.307 8.047 0.260 RESID 31 (L): N 124.171 124.171 120.882 3.289 RESID 31 (L): HA 4.370 4.370 4.408 -0.038 RESID 31 (L): H 8.276 8.276 8.445 -0.169 RESID 32 (T): N 119.714 119.714 111.217 8.497 RESID 32 (T): HA 4.378 4.378 4.368 0.010 RESID 32 (T): H 7.952 7.952 7.572 0.380 RESID 33 (E): N 121.732 121.732 120.438 1.294 RESID 33 (E): HA 4.170 4.170 4.951 -0.781 RESID 33 (E): H 7.865 7.865 8.384 -0.519 RESID 34 (A): N 127.078 127.078 127.470 -0.392 RESID 34 (A): HA 4.500 4.500 5.192 -0.692 RESID 34 (A): H 8.215 8.215 8.660 -0.445 N HA C CA CB H RESID 3 (K): 4.698 -0.309 ----- ----- ----- -0.009 RESID 4 (H): 2.920 0.031 ----- ----- ----- 0.401 RESID 5 (S): 4.249 -0.113 ----- ----- ----- -0.023 RESID 6 (D): 2.088 -0.177 ----- ----- ----- 0.638 RESID 7 (E): -1.928 -0.224 ----- ----- ----- -0.216 RESID 8 (S): 1.238 0.245 ----- ----- ----- -0.731 RESID 9 (T): 1.429 0.085 ----- ----- ----- -0.090 RESID 10 (S): 3.608 -0.166 ----- ----- ----- 0.075 RESID 14 (E): -1.236 0.162 ----- ----- ----- -0.752 RESID 15 (S): 3.245 -0.002 ----- ----- ----- 0.390 RESID 16 (I): 0.068 0.238 ----- ----- ----- -0.666 RESID 17 (A): 6.738 0.009 ----- ----- ----- 0.361 RESID 18 (D): 1.569 0.321 ----- ----- ----- -0.746 RESID 19 (N): 6.030 -0.156 ----- ----- ----- 0.192 RESID 20 (N): 0.550 -0.291 ----- ----- ----- 0.075 RESID 21 (D): -0.446 -0.088 ----- ----- ----- -0.626 RESID 22 (D): 1.522 0.113 ----- ----- ----- -0.310 RESID 23 (S): 3.913 -0.461 ----- ----- ----- 0.148 RESID 24 (Y): 1.499 -0.331 ----- ----- ----- 0.018 RESID 25 (F): 0.429 -0.102 ----- ----- ----- 0.157 RESID 26 (Q): 1.997 -0.069 ----- ----- ----- -0.288 RESID 27 (R): 2.106 0.108 ----- ----- ----- 0.142 RESID 28 (K): 6.127 0.441 ----- ----- ----- -0.347 RESID 29 (P): ----- -0.009 ----- ----- ----- ----- RESID 30 (K): 5.375 0.057 ----- ----- ----- 0.260 RESID 31 (L): 3.289 -0.038 ----- ----- ----- -0.169 RESID 32 (T): 8.497 0.010 ----- ----- ----- 0.380 RESID 33 (E): 1.294 -0.781 ----- ----- ----- -0.519 RESID 34 (A): -0.392 -0.692 ----- ----- ----- -0.445 DATA CS_STAT_INFO N RMS: 3.492 ppm Count: 29 Average Difference: -2.496 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 30 Average Difference: 0.084 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 29 Average Difference: 0.061 +/- 0.434 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 121.387 -0.078 RESID 2 (H): HA 4.653 4.653 4.646 0.007 RESID 2 (H): H 8.959 8.959 8.271 0.688 RESID 3 (K): N 123.963 123.963 121.840 2.123 RESID 3 (K): HA 4.195 4.195 4.247 -0.052 RESID 3 (K): H 8.533 8.533 7.984 0.548 RESID 4 (H): N 120.657 120.657 120.193 0.464 RESID 4 (H): HA 4.606 4.606 4.594 0.012 RESID 4 (H): H 8.690 8.690 8.185 0.505 RESID 5 (S): N 117.522 117.522 115.198 2.324 RESID 5 (S): HA 4.347 4.347 4.408 -0.061 RESID 5 (S): H 8.375 8.375 7.831 0.544 RESID 6 (D): N 122.035 122.035 126.581 -4.546 RESID 6 (D): HA 4.569 4.569 4.712 -0.143 RESID 6 (D): H 8.405 8.405 8.072 0.333 RESID 7 (E): N 120.246 120.246 118.167 2.079 RESID 7 (E): HA 4.273 4.273 4.347 -0.074 RESID 7 (E): H 8.237 8.237 8.484 -0.247 RESID 8 (S): N 117.720 117.720 115.712 2.008 RESID 8 (S): HA 4.398 4.398 4.392 0.006 RESID 8 (S): H 8.193 8.193 8.587 -0.394 RESID 9 (T): N 115.050 115.050 109.398 5.652 RESID 9 (T): HA 4.226 4.226 4.034 0.192 RESID 9 (T): H 8.051 8.051 8.161 -0.110 RESID 10 (S): N 116.587 116.587 113.250 3.337 RESID 10 (S): HA 4.341 4.341 4.488 -0.147 RESID 10 (S): H 8.276 8.276 7.688 0.588 RESID 14 (E): N 121.529 121.529 121.748 -0.219 RESID 14 (E): HA 4.190 4.190 3.925 0.265 RESID 14 (E): H 8.117 8.117 8.371 -0.254 RESID 15 (S): N 116.705 116.705 117.426 -0.721 RESID 15 (S): HA 4.331 4.331 4.588 -0.257 RESID 15 (S): H 8.114 8.114 8.345 -0.231 RESID 16 (I): N 122.303 122.303 122.478 -0.175 RESID 16 (I): HA 4.061 4.061 3.870 0.191 RESID 16 (I): H 7.981 7.981 8.438 -0.457 RESID 17 (A): N 127.099 127.099 122.299 4.800 RESID 17 (A): HA 4.183 4.183 4.167 0.016 RESID 17 (A): H 8.161 8.161 7.724 0.437 RESID 18 (D): N 118.740 118.740 116.967 1.773 RESID 18 (D): HA 4.515 4.515 4.327 0.188 RESID 18 (D): H 8.134 8.134 9.100 -0.966 RESID 19 (N): N 118.913 118.913 112.130 6.783 RESID 19 (N): HA 4.565 4.565 4.703 -0.138 RESID 19 (N): H 8.189 8.189 8.011 0.178 RESID 20 (N): N 118.703 118.703 115.947 2.756 RESID 20 (N): HA 4.593 4.593 4.686 -0.093 RESID 20 (N): H 8.290 8.290 8.028 0.262 RESID 21 (D): N 119.859 119.859 119.401 0.458 RESID 21 (D): HA 4.548 4.548 4.199 0.349 RESID 21 (D): H 8.206 8.206 8.427 -0.221 RESID 22 (D): N 120.431 120.431 116.376 4.055 RESID 22 (D): HA 4.550 4.550 4.495 0.055 RESID 22 (D): H 8.294 8.294 8.871 -0.577 RESID 23 (S): N 115.864 115.864 115.466 0.398 RESID 23 (S): HA 4.213 4.213 4.411 -0.198 RESID 23 (S): H 8.186 8.186 7.735 0.451 RESID 24 (Y): N 121.678 121.678 113.571 8.107 RESID 24 (Y): HA 4.270 4.270 4.732 -0.462 RESID 24 (Y): H 7.955 7.955 7.378 0.577 RESID 25 (F): N 119.567 119.567 121.519 -1.952 RESID 25 (F): HA 4.366 4.366 4.723 -0.357 RESID 25 (F): H 7.776 7.776 7.573 0.203 RESID 26 (Q): N 120.553 120.553 117.850 2.703 RESID 26 (Q): HA 4.132 4.132 4.069 0.063 RESID 26 (Q): H 7.928 7.928 8.109 -0.181 RESID 27 (R): N 121.580 121.580 114.652 6.928 RESID 27 (R): HA 4.183 4.183 4.193 -0.010 RESID 27 (R): H 8.027 8.027 7.655 0.372 RESID 28 (K): N 123.672 123.672 119.970 3.702 RESID 28 (K): HA 4.471 4.471 4.752 -0.281 RESID 28 (K): H 8.158 8.158 8.111 0.047 RESID 29 (P): HA 4.298 4.298 4.266 0.032 RESID 30 (K): N 121.864 121.864 113.727 8.137 RESID 30 (K): HA 4.195 4.195 4.427 -0.232 RESID 30 (K): H 8.307 8.307 7.476 0.831 RESID 31 (L): N 124.171 124.171 113.076 11.095 RESID 31 (L): HA 4.370 4.370 4.594 -0.224 RESID 31 (L): H 8.276 8.276 8.080 0.196 RESID 32 (T): N 119.714 119.714 113.610 6.104 RESID 32 (T): HA 4.378 4.378 4.449 -0.071 RESID 32 (T): H 7.952 7.952 8.107 -0.155 RESID 33 (E): N 121.732 121.732 119.974 1.758 RESID 33 (E): HA 4.170 4.170 4.626 -0.456 RESID 33 (E): H 7.865 7.865 8.154 -0.289 RESID 34 (A): N 127.078 127.078 123.725 3.353 RESID 34 (A): HA 4.500 4.500 4.132 0.368 RESID 34 (A): H 8.215 8.215 8.156 0.059 N HA C CA CB H RESID 3 (K): 2.123 -0.052 ----- ----- ----- 0.548 RESID 4 (H): 0.464 0.012 ----- ----- ----- 0.505 RESID 5 (S): 2.324 -0.061 ----- ----- ----- 0.544 RESID 6 (D): -4.546 -0.143 ----- ----- ----- 0.333 RESID 7 (E): 2.079 -0.074 ----- ----- ----- -0.247 RESID 8 (S): 2.008 0.006 ----- ----- ----- -0.394 RESID 9 (T): 5.652 0.192 ----- ----- ----- -0.110 RESID 10 (S): 3.337 -0.147 ----- ----- ----- 0.588 RESID 14 (E): -0.219 0.265 ----- ----- ----- -0.254 RESID 15 (S): -0.721 -0.257 ----- ----- ----- -0.231 RESID 16 (I): -0.175 0.191 ----- ----- ----- -0.457 RESID 17 (A): 4.800 0.016 ----- ----- ----- 0.437 RESID 18 (D): 1.773 0.188 ----- ----- ----- -0.966 RESID 19 (N): 6.783 -0.138 ----- ----- ----- 0.178 RESID 20 (N): 2.756 -0.093 ----- ----- ----- 0.262 RESID 21 (D): 0.458 0.349 ----- ----- ----- -0.221 RESID 22 (D): 4.055 0.055 ----- ----- ----- -0.577 RESID 23 (S): 0.398 -0.198 ----- ----- ----- 0.451 RESID 24 (Y): 8.107 -0.462 ----- ----- ----- 0.577 RESID 25 (F): -1.952 -0.357 ----- ----- ----- 0.203 RESID 26 (Q): 2.703 0.063 ----- ----- ----- -0.181 RESID 27 (R): 6.928 -0.010 ----- ----- ----- 0.372 RESID 28 (K): 3.702 -0.281 ----- ----- ----- 0.047 RESID 29 (P): ----- 0.032 ----- ----- ----- ----- RESID 30 (K): 8.137 -0.232 ----- ----- ----- 0.831 RESID 31 (L): 11.095 -0.224 ----- ----- ----- 0.196 RESID 32 (T): 6.104 -0.071 ----- ----- ----- -0.155 RESID 33 (E): 1.758 -0.456 ----- ----- ----- -0.289 RESID 34 (A): 3.353 0.368 ----- ----- ----- 0.059 DATA CS_STAT_INFO N RMS: 4.390 ppm Count: 29 Average Difference: -2.869 +/- 3.381 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 30 Average Difference: 0.050 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 29 Average Difference: -0.094 +/- 0.434 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 119.673 1.636 RESID 2 (H): HA 4.653 4.653 4.699 -0.046 RESID 2 (H): H 8.959 8.959 7.983 0.976 RESID 3 (K): N 123.963 123.963 119.823 4.140 RESID 3 (K): HA 4.195 4.195 4.066 0.129 RESID 3 (K): H 8.533 8.533 8.991 -0.458 RESID 4 (H): N 120.657 120.657 120.936 -0.279 RESID 4 (H): HA 4.606 4.606 4.670 -0.064 RESID 4 (H): H 8.690 8.690 8.406 0.284 RESID 5 (S): N 117.522 117.522 115.014 2.508 RESID 5 (S): HA 4.347 4.347 4.203 0.144 RESID 5 (S): H 8.375 8.375 8.275 0.100 RESID 6 (D): N 122.035 122.035 117.066 4.969 RESID 6 (D): HA 4.569 4.569 4.663 -0.094 RESID 6 (D): H 8.405 8.405 8.113 0.292 RESID 7 (E): N 120.246 120.246 118.242 2.004 RESID 7 (E): HA 4.273 4.273 4.431 -0.158 RESID 7 (E): H 8.237 8.237 8.075 0.162 RESID 8 (S): N 117.720 117.720 115.325 2.395 RESID 8 (S): HA 4.398 4.398 4.591 -0.193 RESID 8 (S): H 8.193 8.193 8.453 -0.260 RESID 9 (T): N 115.050 115.050 114.273 0.777 RESID 9 (T): HA 4.226 4.226 4.099 0.127 RESID 9 (T): H 8.051 8.051 8.146 -0.095 RESID 10 (S): N 116.587 116.587 113.931 2.656 RESID 10 (S): HA 4.341 4.341 4.705 -0.364 RESID 10 (S): H 8.276 8.276 8.135 0.141 RESID 14 (E): N 121.529 121.529 118.172 3.357 RESID 14 (E): HA 4.190 4.190 4.391 -0.201 RESID 14 (E): H 8.117 8.117 8.588 -0.471 RESID 15 (S): N 116.705 116.705 111.917 4.788 RESID 15 (S): HA 4.331 4.331 4.983 -0.652 RESID 15 (S): H 8.114 8.114 7.614 0.500 RESID 16 (I): N 122.303 122.303 115.497 6.806 RESID 16 (I): HA 4.061 4.061 4.438 -0.377 RESID 16 (I): H 7.981 7.981 8.822 -0.841 RESID 17 (A): N 127.099 127.099 125.118 1.981 RESID 17 (A): HA 4.183 4.183 4.343 -0.160 RESID 17 (A): H 8.161 8.161 8.191 -0.030 RESID 18 (D): N 118.740 118.740 116.227 2.513 RESID 18 (D): HA 4.515 4.515 4.843 -0.328 RESID 18 (D): H 8.134 8.134 8.428 -0.294 RESID 19 (N): N 118.913 118.913 115.207 3.706 RESID 19 (N): HA 4.565 4.565 4.733 -0.168 RESID 19 (N): H 8.189 8.189 8.274 -0.085 RESID 20 (N): N 118.703 118.703 116.740 1.963 RESID 20 (N): HA 4.593 4.593 4.855 -0.262 RESID 20 (N): H 8.290 8.290 7.815 0.475 RESID 21 (D): N 119.859 119.859 119.397 0.462 RESID 21 (D): HA 4.548 4.548 4.409 0.139 RESID 21 (D): H 8.206 8.206 8.619 -0.413 RESID 22 (D): N 120.431 120.431 116.909 3.522 RESID 22 (D): HA 4.550 4.550 4.629 -0.079 RESID 22 (D): H 8.294 8.294 8.484 -0.190 RESID 23 (S): N 115.864 115.864 114.024 1.840 RESID 23 (S): HA 4.213 4.213 4.478 -0.265 RESID 23 (S): H 8.186 8.186 7.857 0.329 RESID 24 (Y): N 121.678 121.678 112.322 9.356 RESID 24 (Y): HA 4.270 4.270 4.878 -0.608 RESID 24 (Y): H 7.955 7.955 7.674 0.281 RESID 25 (F): N 119.567 119.567 118.497 1.070 RESID 25 (F): HA 4.366 4.366 4.650 -0.284 RESID 25 (F): H 7.776 7.776 7.502 0.274 RESID 26 (Q): N 120.553 120.553 116.117 4.436 RESID 26 (Q): HA 4.132 4.132 4.542 -0.410 RESID 26 (Q): H 7.928 7.928 8.159 -0.231 RESID 27 (R): N 121.580 121.580 122.355 -0.775 RESID 27 (R): HA 4.183 4.183 4.280 -0.097 RESID 27 (R): H 8.027 8.027 8.093 -0.066 RESID 28 (K): N 123.672 123.672 119.006 4.666 RESID 28 (K): HA 4.471 4.471 4.087 0.384 RESID 28 (K): H 8.158 8.158 8.107 0.051 RESID 29 (P): HA 4.298 4.298 4.623 -0.325 RESID 30 (K): N 121.864 121.864 123.293 -1.429 RESID 30 (K): HA 4.195 4.195 4.472 -0.277 RESID 30 (K): H 8.307 8.307 8.352 -0.045 RESID 31 (L): N 124.171 124.171 119.675 4.496 RESID 31 (L): HA 4.370 4.370 3.983 0.387 RESID 31 (L): H 8.276 8.276 8.297 -0.021 RESID 32 (T): N 119.714 119.714 110.086 9.628 RESID 32 (T): HA 4.378 4.378 4.395 -0.017 RESID 32 (T): H 7.952 7.952 7.909 0.043 RESID 33 (E): N 121.732 121.732 119.905 1.827 RESID 33 (E): HA 4.170 4.170 4.586 -0.416 RESID 33 (E): H 7.865 7.865 8.302 -0.437 RESID 34 (A): N 127.078 127.078 124.613 2.465 RESID 34 (A): HA 4.500 4.500 4.467 0.033 RESID 34 (A): H 8.215 8.215 8.212 0.003 N HA C CA CB H RESID 3 (K): 4.140 0.129 ----- ----- ----- -0.458 RESID 4 (H): -0.279 -0.064 ----- ----- ----- 0.284 RESID 5 (S): 2.508 0.144 ----- ----- ----- 0.100 RESID 6 (D): 4.969 -0.094 ----- ----- ----- 0.292 RESID 7 (E): 2.004 -0.158 ----- ----- ----- 0.162 RESID 8 (S): 2.395 -0.193 ----- ----- ----- -0.260 RESID 9 (T): 0.777 0.127 ----- ----- ----- -0.095 RESID 10 (S): 2.656 -0.364 ----- ----- ----- 0.141 RESID 14 (E): 3.357 -0.201 ----- ----- ----- -0.471 RESID 15 (S): 4.788 -0.652 ----- ----- ----- 0.500 RESID 16 (I): 6.806 -0.377 ----- ----- ----- -0.841 RESID 17 (A): 1.981 -0.160 ----- ----- ----- -0.030 RESID 18 (D): 2.513 -0.328 ----- ----- ----- -0.294 RESID 19 (N): 3.706 -0.168 ----- ----- ----- -0.085 RESID 20 (N): 1.963 -0.262 ----- ----- ----- 0.475 RESID 21 (D): 0.462 0.139 ----- ----- ----- -0.413 RESID 22 (D): 3.522 -0.079 ----- ----- ----- -0.190 RESID 23 (S): 1.840 -0.265 ----- ----- ----- 0.329 RESID 24 (Y): 9.356 -0.608 ----- ----- ----- 0.281 RESID 25 (F): 1.070 -0.284 ----- ----- ----- 0.274 RESID 26 (Q): 4.436 -0.410 ----- ----- ----- -0.231 RESID 27 (R): -0.775 -0.097 ----- ----- ----- -0.066 RESID 28 (K): 4.666 0.384 ----- ----- ----- 0.051 RESID 29 (P): ----- -0.325 ----- ----- ----- ----- RESID 30 (K): -1.429 -0.277 ----- ----- ----- -0.045 RESID 31 (L): 4.496 0.387 ----- ----- ----- -0.021 RESID 32 (T): 9.628 -0.017 ----- ----- ----- 0.043 RESID 33 (E): 1.827 -0.416 ----- ----- ----- -0.437 RESID 34 (A): 2.465 0.033 ----- ----- ----- 0.003 DATA CS_STAT_INFO N RMS: 3.929 ppm Count: 29 Average Difference: -3.017 +/- 2.562 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 30 Average Difference: 0.150 +/- 0.249 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 29 Average Difference: 0.001 +/- 0.363 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 120.557 0.752 RESID 2 (H): HA 4.653 4.653 4.662 -0.009 RESID 2 (H): H 8.959 8.959 8.705 0.254 RESID 3 (K): N 123.963 123.963 122.294 1.669 RESID 3 (K): HA 4.195 4.195 4.426 -0.231 RESID 3 (K): H 8.533 8.533 8.612 -0.079 RESID 4 (H): N 120.657 120.657 116.998 3.659 RESID 4 (H): HA 4.606 4.606 4.403 0.203 RESID 4 (H): H 8.690 8.690 7.641 1.049 RESID 5 (S): N 117.522 117.522 114.998 2.524 RESID 5 (S): HA 4.347 4.347 4.433 -0.085 RESID 5 (S): H 8.375 8.375 8.524 -0.149 RESID 6 (D): N 122.035 122.035 121.855 0.180 RESID 6 (D): HA 4.569 4.569 4.640 -0.071 RESID 6 (D): H 8.405 8.405 8.256 0.149 RESID 7 (E): N 120.246 120.246 123.317 -3.071 RESID 7 (E): HA 4.273 4.273 4.305 -0.032 RESID 7 (E): H 8.237 8.237 8.184 0.053 RESID 8 (S): N 117.720 117.720 115.407 2.313 RESID 8 (S): HA 4.398 4.398 4.635 -0.237 RESID 8 (S): H 8.193 8.193 7.994 0.199 RESID 9 (T): N 115.050 115.050 110.500 4.550 RESID 9 (T): HA 4.226 4.226 4.120 0.106 RESID 9 (T): H 8.051 8.051 8.158 -0.107 RESID 10 (S): N 116.587 116.587 114.497 2.090 RESID 10 (S): HA 4.341 4.341 4.513 -0.172 RESID 10 (S): H 8.276 8.276 7.714 0.562 RESID 14 (E): N 121.529 121.529 128.838 -7.309 RESID 14 (E): HA 4.190 4.190 4.285 -0.095 RESID 14 (E): H 8.117 8.117 8.399 -0.282 RESID 15 (S): N 116.705 116.705 119.635 -2.930 RESID 15 (S): HA 4.331 4.331 4.403 -0.072 RESID 15 (S): H 8.114 8.114 8.197 -0.083 RESID 16 (I): N 122.303 122.303 121.933 0.370 RESID 16 (I): HA 4.061 4.061 3.788 0.273 RESID 16 (I): H 7.981 7.981 8.687 -0.706 RESID 17 (A): N 127.099 127.099 121.809 5.290 RESID 17 (A): HA 4.183 4.183 4.003 0.180 RESID 17 (A): H 8.161 8.161 7.426 0.735 RESID 18 (D): N 118.740 118.740 118.081 0.659 RESID 18 (D): HA 4.515 4.515 4.238 0.277 RESID 18 (D): H 8.134 8.134 8.883 -0.749 RESID 19 (N): N 118.913 118.913 112.484 6.429 RESID 19 (N): HA 4.565 4.565 4.686 -0.121 RESID 19 (N): H 8.189 8.189 7.978 0.211 RESID 20 (N): N 118.703 118.703 118.410 0.293 RESID 20 (N): HA 4.593 4.593 4.863 -0.270 RESID 20 (N): H 8.290 8.290 8.198 0.092 RESID 21 (D): N 119.859 119.859 118.583 1.276 RESID 21 (D): HA 4.548 4.548 4.672 -0.124 RESID 21 (D): H 8.206 8.206 8.867 -0.661 RESID 22 (D): N 120.431 120.431 115.599 4.832 RESID 22 (D): HA 4.550 4.550 4.501 0.049 RESID 22 (D): H 8.294 8.294 8.500 -0.206 RESID 23 (S): N 115.864 115.864 112.014 3.850 RESID 23 (S): HA 4.213 4.213 4.481 -0.268 RESID 23 (S): H 8.186 8.186 7.638 0.548 RESID 24 (Y): N 121.678 121.678 123.434 -1.756 RESID 24 (Y): HA 4.270 4.270 4.418 -0.148 RESID 24 (Y): H 7.955 7.955 8.569 -0.614 RESID 25 (F): N 119.567 119.567 117.956 1.611 RESID 25 (F): HA 4.366 4.366 3.978 0.388 RESID 25 (F): H 7.776 7.776 7.885 -0.109 RESID 26 (Q): N 120.553 120.553 117.249 3.304 RESID 26 (Q): HA 4.132 4.132 4.173 -0.041 RESID 26 (Q): H 7.928 7.928 7.752 0.176 RESID 27 (R): N 121.580 121.580 116.513 5.067 RESID 27 (R): HA 4.183 4.183 4.222 -0.039 RESID 27 (R): H 8.027 8.027 8.269 -0.242 RESID 28 (K): N 123.672 123.672 124.226 -0.554 RESID 28 (K): HA 4.471 4.471 4.829 -0.358 RESID 28 (K): H 8.158 8.158 8.372 -0.214 RESID 29 (P): HA 4.298 4.298 4.364 -0.066 RESID 30 (K): N 121.864 121.864 116.197 5.667 RESID 30 (K): HA 4.195 4.195 4.300 -0.105 RESID 30 (K): H 8.307 8.307 8.123 0.184 RESID 31 (L): N 124.171 124.171 117.617 6.554 RESID 31 (L): HA 4.370 4.370 3.841 0.529 RESID 31 (L): H 8.276 8.276 7.782 0.494 RESID 32 (T): N 119.714 119.714 113.209 6.505 RESID 32 (T): HA 4.378 4.378 4.475 -0.097 RESID 32 (T): H 7.952 7.952 7.857 0.095 RESID 33 (E): N 121.732 121.732 121.140 0.592 RESID 33 (E): HA 4.170 4.170 4.151 0.019 RESID 33 (E): H 7.865 7.865 8.948 -1.083 RESID 34 (A): N 127.078 127.078 126.395 0.683 RESID 34 (A): HA 4.500 4.500 4.536 -0.036 RESID 34 (A): H 8.215 8.215 7.901 0.314 N HA C CA CB H RESID 3 (K): 1.669 -0.231 ----- ----- ----- -0.079 RESID 4 (H): 3.659 0.203 ----- ----- ----- 1.049 RESID 5 (S): 2.524 -0.085 ----- ----- ----- -0.149 RESID 6 (D): 0.180 -0.071 ----- ----- ----- 0.149 RESID 7 (E): -3.071 -0.032 ----- ----- ----- 0.053 RESID 8 (S): 2.313 -0.237 ----- ----- ----- 0.199 RESID 9 (T): 4.550 0.106 ----- ----- ----- -0.107 RESID 10 (S): 2.090 -0.172 ----- ----- ----- 0.562 RESID 14 (E): -7.309 -0.095 ----- ----- ----- -0.282 RESID 15 (S): -2.930 -0.072 ----- ----- ----- -0.083 RESID 16 (I): 0.370 0.273 ----- ----- ----- -0.706 RESID 17 (A): 5.290 0.180 ----- ----- ----- 0.735 RESID 18 (D): 0.659 0.277 ----- ----- ----- -0.749 RESID 19 (N): 6.429 -0.121 ----- ----- ----- 0.211 RESID 20 (N): 0.293 -0.270 ----- ----- ----- 0.092 RESID 21 (D): 1.276 -0.124 ----- ----- ----- -0.661 RESID 22 (D): 4.832 0.049 ----- ----- ----- -0.206 RESID 23 (S): 3.850 -0.268 ----- ----- ----- 0.548 RESID 24 (Y): -1.756 -0.148 ----- ----- ----- -0.614 RESID 25 (F): 1.611 0.388 ----- ----- ----- -0.109 RESID 26 (Q): 3.304 -0.041 ----- ----- ----- 0.176 RESID 27 (R): 5.067 -0.039 ----- ----- ----- -0.242 RESID 28 (K): -0.554 -0.358 ----- ----- ----- -0.214 RESID 29 (P): ----- -0.066 ----- ----- ----- ----- RESID 30 (K): 5.667 -0.105 ----- ----- ----- 0.184 RESID 31 (L): 6.554 0.529 ----- ----- ----- 0.494 RESID 32 (T): 6.505 -0.097 ----- ----- ----- 0.095 RESID 33 (E): 0.592 0.019 ----- ----- ----- -1.083 RESID 34 (A): 0.683 -0.036 ----- ----- ----- 0.314 DATA CS_STAT_INFO N RMS: 3.693 ppm Count: 29 Average Difference: -1.900 +/- 3.223 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 30 Average Difference: 0.022 +/- 0.201 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 29 Average Difference: 0.006 +/- 0.470 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 118.818 2.491 RESID 2 (H): HA 4.653 4.653 4.691 -0.038 RESID 2 (H): H 8.959 8.959 8.079 0.880 RESID 3 (K): N 123.963 123.963 118.143 5.820 RESID 3 (K): HA 4.195 4.195 3.845 0.350 RESID 3 (K): H 8.533 8.533 8.721 -0.188 RESID 4 (H): N 120.657 120.657 115.440 5.217 RESID 4 (H): HA 4.606 4.606 4.651 -0.045 RESID 4 (H): H 8.690 8.690 8.083 0.607 RESID 5 (S): N 117.522 117.522 114.492 3.030 RESID 5 (S): HA 4.347 4.347 4.097 0.250 RESID 5 (S): H 8.375 8.375 8.994 -0.619 RESID 6 (D): N 122.035 122.035 118.370 3.665 RESID 6 (D): HA 4.569 4.569 5.244 -0.675 RESID 6 (D): H 8.405 8.405 8.367 0.038 RESID 7 (E): N 120.246 120.246 119.312 0.934 RESID 7 (E): HA 4.273 4.273 4.325 -0.052 RESID 7 (E): H 8.237 8.237 8.421 -0.184 RESID 8 (S): N 117.720 117.720 115.314 2.406 RESID 8 (S): HA 4.398 4.398 4.411 -0.013 RESID 8 (S): H 8.193 8.193 8.584 -0.391 RESID 9 (T): N 115.050 115.050 109.665 5.385 RESID 9 (T): HA 4.226 4.226 4.331 -0.105 RESID 9 (T): H 8.051 8.051 7.613 0.438 RESID 10 (S): N 116.587 116.587 114.346 2.241 RESID 10 (S): HA 4.341 4.341 4.766 -0.425 RESID 10 (S): H 8.276 8.276 7.821 0.455 RESID 14 (E): N 121.529 121.529 121.165 0.364 RESID 14 (E): HA 4.190 4.190 4.162 0.028 RESID 14 (E): H 8.117 8.117 8.721 -0.604 RESID 15 (S): N 116.705 116.705 113.311 3.394 RESID 15 (S): HA 4.331 4.331 4.184 0.147 RESID 15 (S): H 8.114 8.114 7.953 0.161 RESID 16 (I): N 122.303 122.303 121.509 0.794 RESID 16 (I): HA 4.061 4.061 4.320 -0.259 RESID 16 (I): H 7.981 7.981 8.602 -0.621 RESID 17 (A): N 127.099 127.099 123.000 4.099 RESID 17 (A): HA 4.183 4.183 4.498 -0.315 RESID 17 (A): H 8.161 8.161 8.202 -0.041 RESID 18 (D): N 118.740 118.740 115.967 2.773 RESID 18 (D): HA 4.515 4.515 4.912 -0.397 RESID 18 (D): H 8.134 8.134 8.561 -0.427 RESID 19 (N): N 118.913 118.913 115.344 3.569 RESID 19 (N): HA 4.565 4.565 4.677 -0.112 RESID 19 (N): H 8.189 8.189 8.346 -0.157 RESID 20 (N): N 118.703 118.703 119.386 -0.683 RESID 20 (N): HA 4.593 4.593 4.889 -0.296 RESID 20 (N): H 8.290 8.290 8.164 0.126 RESID 21 (D): N 119.859 119.859 118.535 1.324 RESID 21 (D): HA 4.548 4.548 4.627 -0.079 RESID 21 (D): H 8.206 8.206 8.804 -0.598 RESID 22 (D): N 120.431 120.431 117.475 2.956 RESID 22 (D): HA 4.550 4.550 4.695 -0.145 RESID 22 (D): H 8.294 8.294 8.564 -0.270 RESID 23 (S): N 115.864 115.864 113.551 2.313 RESID 23 (S): HA 4.213 4.213 4.696 -0.483 RESID 23 (S): H 8.186 8.186 8.051 0.135 RESID 24 (Y): N 121.678 121.678 117.437 4.241 RESID 24 (Y): HA 4.270 4.270 4.785 -0.515 RESID 24 (Y): H 7.955 7.955 8.170 -0.215 RESID 25 (F): N 119.567 119.567 119.810 -0.243 RESID 25 (F): HA 4.366 4.366 3.834 0.532 RESID 25 (F): H 7.776 7.776 7.575 0.201 RESID 26 (Q): N 120.553 120.553 112.311 8.242 RESID 26 (Q): HA 4.132 4.132 4.459 -0.327 RESID 26 (Q): H 7.928 7.928 7.542 0.386 RESID 27 (R): N 121.580 121.580 122.286 -0.706 RESID 27 (R): HA 4.183 4.183 4.526 -0.343 RESID 27 (R): H 8.027 8.027 8.383 -0.356 RESID 28 (K): N 123.672 123.672 122.119 1.553 RESID 28 (K): HA 4.471 4.471 4.745 -0.274 RESID 28 (K): H 8.158 8.158 7.558 0.600 RESID 29 (P): HA 4.298 4.298 4.370 -0.072 RESID 30 (K): N 121.864 121.864 118.489 3.375 RESID 30 (K): HA 4.195 4.195 4.475 -0.280 RESID 30 (K): H 8.307 8.307 7.921 0.386 RESID 31 (L): N 124.171 124.171 119.754 4.417 RESID 31 (L): HA 4.370 4.370 4.454 -0.084 RESID 31 (L): H 8.276 8.276 8.172 0.104 RESID 32 (T): N 119.714 119.714 113.859 5.855 RESID 32 (T): HA 4.378 4.378 4.191 0.187 RESID 32 (T): H 7.952 7.952 8.290 -0.338 RESID 33 (E): N 121.732 121.732 119.371 2.361 RESID 33 (E): HA 4.170 4.170 3.987 0.183 RESID 33 (E): H 7.865 7.865 8.422 -0.557 RESID 34 (A): N 127.078 127.078 124.609 2.469 RESID 34 (A): HA 4.500 4.500 4.583 -0.083 RESID 34 (A): H 8.215 8.215 7.847 0.368 N HA C CA CB H RESID 3 (K): 5.820 0.350 ----- ----- ----- -0.188 RESID 4 (H): 5.217 -0.045 ----- ----- ----- 0.607 RESID 5 (S): 3.030 0.250 ----- ----- ----- -0.619 RESID 6 (D): 3.665 -0.675 ----- ----- ----- 0.038 RESID 7 (E): 0.934 -0.052 ----- ----- ----- -0.184 RESID 8 (S): 2.406 -0.013 ----- ----- ----- -0.391 RESID 9 (T): 5.385 -0.105 ----- ----- ----- 0.438 RESID 10 (S): 2.241 -0.425 ----- ----- ----- 0.455 RESID 14 (E): 0.364 0.028 ----- ----- ----- -0.604 RESID 15 (S): 3.394 0.147 ----- ----- ----- 0.161 RESID 16 (I): 0.794 -0.259 ----- ----- ----- -0.621 RESID 17 (A): 4.099 -0.315 ----- ----- ----- -0.041 RESID 18 (D): 2.773 -0.397 ----- ----- ----- -0.427 RESID 19 (N): 3.569 -0.112 ----- ----- ----- -0.157 RESID 20 (N): -0.683 -0.296 ----- ----- ----- 0.126 RESID 21 (D): 1.324 -0.079 ----- ----- ----- -0.598 RESID 22 (D): 2.956 -0.145 ----- ----- ----- -0.270 RESID 23 (S): 2.313 -0.483 ----- ----- ----- 0.135 RESID 24 (Y): 4.241 -0.515 ----- ----- ----- -0.215 RESID 25 (F): -0.243 0.532 ----- ----- ----- 0.201 RESID 26 (Q): 8.242 -0.327 ----- ----- ----- 0.386 RESID 27 (R): -0.706 -0.343 ----- ----- ----- -0.356 RESID 28 (K): 1.553 -0.274 ----- ----- ----- 0.600 RESID 29 (P): ----- -0.072 ----- ----- ----- ----- RESID 30 (K): 3.375 -0.280 ----- ----- ----- 0.386 RESID 31 (L): 4.417 -0.084 ----- ----- ----- 0.104 RESID 32 (T): 5.855 0.187 ----- ----- ----- -0.338 RESID 33 (E): 2.361 0.183 ----- ----- ----- -0.557 RESID 34 (A): 2.469 -0.083 ----- ----- ----- 0.368 DATA CS_STAT_INFO N RMS: 3.534 ppm Count: 29 Average Difference: -2.885 +/- 2.077 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 30 Average Difference: 0.125 +/- 0.269 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 29 Average Difference: 0.024 +/- 0.424 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 120.252 1.057 RESID 2 (H): HA 4.653 4.653 4.496 0.157 RESID 2 (H): H 8.959 8.959 8.118 0.841 RESID 3 (K): N 123.963 123.963 120.833 3.130 RESID 3 (K): HA 4.195 4.195 4.115 0.080 RESID 3 (K): H 8.533 8.533 8.396 0.137 RESID 4 (H): N 120.657 120.657 121.400 -0.743 RESID 4 (H): HA 4.606 4.606 4.596 0.010 RESID 4 (H): H 8.690 8.690 8.628 0.062 RESID 5 (S): N 117.522 117.522 114.587 2.935 RESID 5 (S): HA 4.347 4.347 4.367 -0.020 RESID 5 (S): H 8.375 8.375 8.190 0.185 RESID 6 (D): N 122.035 122.035 122.790 -0.755 RESID 6 (D): HA 4.569 4.569 4.869 -0.300 RESID 6 (D): H 8.405 8.405 8.579 -0.174 RESID 7 (E): N 120.246 120.246 123.608 -3.362 RESID 7 (E): HA 4.273 4.273 4.357 -0.084 RESID 7 (E): H 8.237 8.237 8.519 -0.282 RESID 8 (S): N 117.720 117.720 115.662 2.058 RESID 8 (S): HA 4.398 4.398 4.564 -0.166 RESID 8 (S): H 8.193 8.193 8.380 -0.187 RESID 9 (T): N 115.050 115.050 109.807 5.243 RESID 9 (T): HA 4.226 4.226 4.007 0.219 RESID 9 (T): H 8.051 8.051 8.122 -0.071 RESID 10 (S): N 116.587 116.587 113.817 2.770 RESID 10 (S): HA 4.341 4.341 4.627 -0.286 RESID 10 (S): H 8.276 8.276 7.978 0.298 RESID 14 (E): N 121.529 121.529 123.263 -1.734 RESID 14 (E): HA 4.190 4.190 4.470 -0.280 RESID 14 (E): H 8.117 8.117 9.022 -0.905 RESID 15 (S): N 116.705 116.705 113.891 2.814 RESID 15 (S): HA 4.331 4.331 4.925 -0.594 RESID 15 (S): H 8.114 8.114 8.028 0.086 RESID 16 (I): N 122.303 122.303 120.429 1.874 RESID 16 (I): HA 4.061 4.061 4.212 -0.151 RESID 16 (I): H 7.981 7.981 8.616 -0.635 RESID 17 (A): N 127.099 127.099 122.777 4.322 RESID 17 (A): HA 4.183 4.183 4.143 0.040 RESID 17 (A): H 8.161 8.161 7.200 0.961 RESID 18 (D): N 118.740 118.740 117.768 0.972 RESID 18 (D): HA 4.515 4.515 4.135 0.380 RESID 18 (D): H 8.134 8.134 8.957 -0.823 RESID 19 (N): N 118.913 118.913 112.090 6.823 RESID 19 (N): HA 4.565 4.565 4.710 -0.145 RESID 19 (N): H 8.189 8.189 8.238 -0.049 RESID 20 (N): N 118.703 118.703 118.301 0.402 RESID 20 (N): HA 4.593 4.593 4.769 -0.176 RESID 20 (N): H 8.290 8.290 8.171 0.119 RESID 21 (D): N 119.859 119.859 120.359 -0.500 RESID 21 (D): HA 4.548 4.548 4.380 0.168 RESID 21 (D): H 8.206 8.206 8.779 -0.573 RESID 22 (D): N 120.431 120.431 117.821 2.610 RESID 22 (D): HA 4.550 4.550 4.624 -0.074 RESID 22 (D): H 8.294 8.294 8.604 -0.310 RESID 23 (S): N 115.864 115.864 113.875 1.989 RESID 23 (S): HA 4.213 4.213 4.647 -0.434 RESID 23 (S): H 8.186 8.186 8.106 0.080 RESID 24 (Y): N 121.678 121.678 120.079 1.599 RESID 24 (Y): HA 4.270 4.270 4.766 -0.496 RESID 24 (Y): H 7.955 7.955 7.965 -0.010 RESID 25 (F): N 119.567 119.567 120.539 -0.972 RESID 25 (F): HA 4.366 4.366 3.936 0.430 RESID 25 (F): H 7.776 7.776 7.412 0.364 RESID 26 (Q): N 120.553 120.553 114.947 5.606 RESID 26 (Q): HA 4.132 4.132 4.350 -0.218 RESID 26 (Q): H 7.928 7.928 8.090 -0.162 RESID 27 (R): N 121.580 121.580 118.929 2.651 RESID 27 (R): HA 4.183 4.183 4.163 0.020 RESID 27 (R): H 8.027 8.027 7.878 0.149 RESID 28 (K): N 123.672 123.672 126.633 -2.961 RESID 28 (K): HA 4.471 4.471 4.737 -0.266 RESID 28 (K): H 8.158 8.158 8.091 0.067 RESID 29 (P): HA 4.298 4.298 4.263 0.035 RESID 30 (K): N 121.864 121.864 117.362 4.502 RESID 30 (K): HA 4.195 4.195 4.459 -0.264 RESID 30 (K): H 8.307 8.307 7.883 0.424 RESID 31 (L): N 124.171 124.171 120.679 3.492 RESID 31 (L): HA 4.370 4.370 4.266 0.104 RESID 31 (L): H 8.276 8.276 8.268 0.008 RESID 32 (T): N 119.714 119.714 111.432 8.282 RESID 32 (T): HA 4.378 4.378 4.422 -0.044 RESID 32 (T): H 7.952 7.952 8.062 -0.110 RESID 33 (E): N 121.732 121.732 123.136 -1.404 RESID 33 (E): HA 4.170 4.170 3.889 0.281 RESID 33 (E): H 7.865 7.865 9.030 -1.165 RESID 34 (A): N 127.078 127.078 120.871 6.207 RESID 34 (A): HA 4.500 4.500 4.155 0.345 RESID 34 (A): H 8.215 8.215 7.786 0.429 N HA C CA CB H RESID 3 (K): 3.130 0.080 ----- ----- ----- 0.137 RESID 4 (H): -0.743 0.010 ----- ----- ----- 0.062 RESID 5 (S): 2.935 -0.020 ----- ----- ----- 0.185 RESID 6 (D): -0.755 -0.300 ----- ----- ----- -0.174 RESID 7 (E): -3.362 -0.084 ----- ----- ----- -0.282 RESID 8 (S): 2.058 -0.166 ----- ----- ----- -0.187 RESID 9 (T): 5.243 0.219 ----- ----- ----- -0.071 RESID 10 (S): 2.770 -0.286 ----- ----- ----- 0.298 RESID 14 (E): -1.734 -0.280 ----- ----- ----- -0.905 RESID 15 (S): 2.814 -0.594 ----- ----- ----- 0.086 RESID 16 (I): 1.874 -0.151 ----- ----- ----- -0.635 RESID 17 (A): 4.322 0.040 ----- ----- ----- 0.961 RESID 18 (D): 0.972 0.380 ----- ----- ----- -0.823 RESID 19 (N): 6.823 -0.145 ----- ----- ----- -0.049 RESID 20 (N): 0.402 -0.176 ----- ----- ----- 0.119 RESID 21 (D): -0.500 0.168 ----- ----- ----- -0.573 RESID 22 (D): 2.610 -0.074 ----- ----- ----- -0.310 RESID 23 (S): 1.989 -0.434 ----- ----- ----- 0.080 RESID 24 (Y): 1.599 -0.496 ----- ----- ----- -0.010 RESID 25 (F): -0.972 0.430 ----- ----- ----- 0.364 RESID 26 (Q): 5.606 -0.218 ----- ----- ----- -0.162 RESID 27 (R): 2.651 0.020 ----- ----- ----- 0.149 RESID 28 (K): -2.961 -0.266 ----- ----- ----- 0.067 RESID 29 (P): ----- 0.035 ----- ----- ----- ----- RESID 30 (K): 4.502 -0.264 ----- ----- ----- 0.424 RESID 31 (L): 3.492 0.104 ----- ----- ----- 0.008 RESID 32 (T): 8.282 -0.044 ----- ----- ----- -0.110 RESID 33 (E): -1.404 0.281 ----- ----- ----- -1.165 RESID 34 (A): 6.207 0.345 ----- ----- ----- 0.429 DATA CS_STAT_INFO N RMS: 3.501 ppm Count: 29 Average Difference: -2.031 +/- 2.902 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 30 Average Difference: 0.058 +/- 0.255 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 29 Average Difference: 0.043 +/- 0.468 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 120.199 1.110 RESID 2 (H): HA 4.653 4.653 4.642 0.011 RESID 2 (H): H 8.959 8.959 8.563 0.396 RESID 3 (K): N 123.963 123.963 122.874 1.089 RESID 3 (K): HA 4.195 4.195 4.299 -0.104 RESID 3 (K): H 8.533 8.533 8.159 0.374 RESID 4 (H): N 120.657 120.657 115.711 4.946 RESID 4 (H): HA 4.606 4.606 4.262 0.344 RESID 4 (H): H 8.690 8.690 8.269 0.421 RESID 5 (S): N 117.522 117.522 112.271 5.251 RESID 5 (S): HA 4.347 4.347 4.568 -0.221 RESID 5 (S): H 8.375 8.375 7.850 0.525 RESID 6 (D): N 122.035 122.035 120.902 1.133 RESID 6 (D): HA 4.569 4.569 4.442 0.127 RESID 6 (D): H 8.405 8.405 8.550 -0.145 RESID 7 (E): N 120.246 120.246 118.420 1.826 RESID 7 (E): HA 4.273 4.273 4.316 -0.043 RESID 7 (E): H 8.237 8.237 8.131 0.106 RESID 8 (S): N 117.720 117.720 114.914 2.806 RESID 8 (S): HA 4.398 4.398 4.671 -0.273 RESID 8 (S): H 8.193 8.193 8.351 -0.158 RESID 9 (T): N 115.050 115.050 118.488 -3.438 RESID 9 (T): HA 4.226 4.226 4.095 0.131 RESID 9 (T): H 8.051 8.051 7.798 0.253 RESID 10 (S): N 116.587 116.587 114.709 1.878 RESID 10 (S): HA 4.341 4.341 3.856 0.485 RESID 10 (S): H 8.276 8.276 8.781 -0.505 RESID 14 (E): N 121.529 121.529 120.469 1.060 RESID 14 (E): HA 4.190 4.190 3.940 0.250 RESID 14 (E): H 8.117 8.117 8.370 -0.253 RESID 15 (S): N 116.705 116.705 112.547 4.158 RESID 15 (S): HA 4.331 4.331 4.451 -0.120 RESID 15 (S): H 8.114 8.114 7.222 0.892 RESID 16 (I): N 122.303 122.303 122.103 0.200 RESID 16 (I): HA 4.061 4.061 3.797 0.264 RESID 16 (I): H 7.981 7.981 8.390 -0.409 RESID 17 (A): N 127.099 127.099 122.400 4.699 RESID 17 (A): HA 4.183 4.183 4.123 0.060 RESID 17 (A): H 8.161 8.161 7.684 0.477 RESID 18 (D): N 118.740 118.740 115.157 3.583 RESID 18 (D): HA 4.515 4.515 4.222 0.293 RESID 18 (D): H 8.134 8.134 8.971 -0.837 RESID 19 (N): N 118.913 118.913 111.067 7.846 RESID 19 (N): HA 4.565 4.565 4.721 -0.156 RESID 19 (N): H 8.189 8.189 8.107 0.082 RESID 20 (N): N 118.703 118.703 118.102 0.601 RESID 20 (N): HA 4.593 4.593 4.961 -0.368 RESID 20 (N): H 8.290 8.290 8.117 0.173 RESID 21 (D): N 119.859 119.859 120.994 -1.135 RESID 21 (D): HA 4.548 4.548 4.747 -0.199 RESID 21 (D): H 8.206 8.206 8.830 -0.624 RESID 22 (D): N 120.431 120.431 117.328 3.103 RESID 22 (D): HA 4.550 4.550 4.529 0.021 RESID 22 (D): H 8.294 8.294 8.516 -0.222 RESID 23 (S): N 115.864 115.864 109.616 6.248 RESID 23 (S): HA 4.213 4.213 4.679 -0.466 RESID 23 (S): H 8.186 8.186 8.121 0.065 RESID 24 (Y): N 121.678 121.678 122.198 -0.520 RESID 24 (Y): HA 4.270 4.270 4.639 -0.369 RESID 24 (Y): H 7.955 7.955 7.844 0.111 RESID 25 (F): N 119.567 119.567 118.755 0.812 RESID 25 (F): HA 4.366 4.366 4.556 -0.190 RESID 25 (F): H 7.776 7.776 7.846 -0.070 RESID 26 (Q): N 120.553 120.553 117.328 3.225 RESID 26 (Q): HA 4.132 4.132 4.107 0.025 RESID 26 (Q): H 7.928 7.928 7.805 0.123 RESID 27 (R): N 121.580 121.580 119.150 2.430 RESID 27 (R): HA 4.183 4.183 4.007 0.176 RESID 27 (R): H 8.027 8.027 8.274 -0.247 RESID 28 (K): N 123.672 123.672 126.359 -2.687 RESID 28 (K): HA 4.471 4.471 4.750 -0.279 RESID 28 (K): H 8.158 8.158 8.490 -0.332 RESID 29 (P): HA 4.298 4.298 4.342 -0.044 RESID 30 (K): N 121.864 121.864 118.523 3.341 RESID 30 (K): HA 4.195 4.195 4.262 -0.067 RESID 30 (K): H 8.307 8.307 8.286 0.021 RESID 31 (L): N 124.171 124.171 124.028 0.143 RESID 31 (L): HA 4.370 4.370 4.584 -0.214 RESID 31 (L): H 8.276 8.276 8.447 -0.171 RESID 32 (T): N 119.714 119.714 110.978 8.736 RESID 32 (T): HA 4.378 4.378 4.384 -0.006 RESID 32 (T): H 7.952 7.952 8.035 -0.083 RESID 33 (E): N 121.732 121.732 120.124 1.608 RESID 33 (E): HA 4.170 4.170 4.301 -0.131 RESID 33 (E): H 7.865 7.865 8.311 -0.446 RESID 34 (A): N 127.078 127.078 122.811 4.267 RESID 34 (A): HA 4.500 4.500 4.709 -0.209 RESID 34 (A): H 8.215 8.215 7.503 0.712 N HA C CA CB H RESID 3 (K): 1.089 -0.104 ----- ----- ----- 0.374 RESID 4 (H): 4.946 0.344 ----- ----- ----- 0.421 RESID 5 (S): 5.251 -0.221 ----- ----- ----- 0.525 RESID 6 (D): 1.133 0.127 ----- ----- ----- -0.145 RESID 7 (E): 1.826 -0.043 ----- ----- ----- 0.106 RESID 8 (S): 2.806 -0.273 ----- ----- ----- -0.158 RESID 9 (T): -3.438 0.131 ----- ----- ----- 0.253 RESID 10 (S): 1.878 0.485 ----- ----- ----- -0.505 RESID 14 (E): 1.060 0.250 ----- ----- ----- -0.253 RESID 15 (S): 4.158 -0.120 ----- ----- ----- 0.892 RESID 16 (I): 0.200 0.264 ----- ----- ----- -0.409 RESID 17 (A): 4.699 0.060 ----- ----- ----- 0.477 RESID 18 (D): 3.583 0.293 ----- ----- ----- -0.837 RESID 19 (N): 7.846 -0.156 ----- ----- ----- 0.082 RESID 20 (N): 0.601 -0.368 ----- ----- ----- 0.173 RESID 21 (D): -1.135 -0.199 ----- ----- ----- -0.624 RESID 22 (D): 3.103 0.021 ----- ----- ----- -0.222 RESID 23 (S): 6.248 -0.466 ----- ----- ----- 0.065 RESID 24 (Y): -0.520 -0.369 ----- ----- ----- 0.111 RESID 25 (F): 0.812 -0.190 ----- ----- ----- -0.070 RESID 26 (Q): 3.225 0.025 ----- ----- ----- 0.123 RESID 27 (R): 2.430 0.176 ----- ----- ----- -0.247 RESID 28 (K): -2.687 -0.279 ----- ----- ----- -0.332 RESID 29 (P): ----- -0.044 ----- ----- ----- ----- RESID 30 (K): 3.341 -0.067 ----- ----- ----- 0.021 RESID 31 (L): 0.143 -0.214 ----- ----- ----- -0.171 RESID 32 (T): 8.736 -0.006 ----- ----- ----- -0.083 RESID 33 (E): 1.608 -0.131 ----- ----- ----- -0.446 RESID 34 (A): 4.267 -0.209 ----- ----- ----- 0.712 DATA CS_STAT_INFO N RMS: 3.621 ppm Count: 29 Average Difference: -2.356 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 30 Average Difference: 0.042 +/- 0.229 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 29 Average Difference: -0.008 +/- 0.401 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 121.079 0.230 RESID 2 (H): HA 4.653 4.653 4.722 -0.069 RESID 2 (H): H 8.959 8.959 8.321 0.638 RESID 3 (K): N 123.963 123.963 124.664 -0.701 RESID 3 (K): HA 4.195 4.195 4.340 -0.145 RESID 3 (K): H 8.533 8.533 8.528 0.005 RESID 4 (H): N 120.657 120.657 118.188 2.469 RESID 4 (H): HA 4.606 4.606 4.564 0.042 RESID 4 (H): H 8.690 8.690 7.610 1.080 RESID 5 (S): N 117.522 117.522 120.012 -2.490 RESID 5 (S): HA 4.347 4.347 4.508 -0.161 RESID 5 (S): H 8.375 8.375 8.265 0.110 RESID 6 (D): N 122.035 122.035 118.931 3.104 RESID 6 (D): HA 4.569 4.569 4.626 -0.057 RESID 6 (D): H 8.405 8.405 7.900 0.505 RESID 7 (E): N 120.246 120.246 118.964 1.282 RESID 7 (E): HA 4.273 4.273 4.336 -0.063 RESID 7 (E): H 8.237 8.237 8.454 -0.217 RESID 8 (S): N 117.720 117.720 114.924 2.796 RESID 8 (S): HA 4.398 4.398 4.627 -0.229 RESID 8 (S): H 8.193 8.193 8.579 -0.386 RESID 9 (T): N 115.050 115.050 113.364 1.686 RESID 9 (T): HA 4.226 4.226 3.943 0.283 RESID 9 (T): H 8.051 8.051 8.460 -0.409 RESID 10 (S): N 116.587 116.587 112.096 4.491 RESID 10 (S): HA 4.341 4.341 4.469 -0.128 RESID 10 (S): H 8.276 8.276 7.759 0.517 RESID 14 (E): N 121.529 121.529 122.850 -1.321 RESID 14 (E): HA 4.190 4.190 4.323 -0.133 RESID 14 (E): H 8.117 8.117 8.381 -0.264 RESID 15 (S): N 116.705 116.705 116.240 0.465 RESID 15 (S): HA 4.331 4.331 4.377 -0.046 RESID 15 (S): H 8.114 8.114 8.059 0.055 RESID 16 (I): N 122.303 122.303 123.597 -1.294 RESID 16 (I): HA 4.061 4.061 4.216 -0.155 RESID 16 (I): H 7.981 7.981 8.843 -0.862 RESID 17 (A): N 127.099 127.099 123.768 3.331 RESID 17 (A): HA 4.183 4.183 4.432 -0.249 RESID 17 (A): H 8.161 8.161 7.597 0.564 RESID 18 (D): N 118.740 118.740 117.932 0.808 RESID 18 (D): HA 4.515 4.515 4.892 -0.377 RESID 18 (D): H 8.134 8.134 8.607 -0.473 RESID 19 (N): N 118.913 118.913 118.182 0.731 RESID 19 (N): HA 4.565 4.565 4.710 -0.145 RESID 19 (N): H 8.189 8.189 8.184 0.005 RESID 20 (N): N 118.703 118.703 117.771 0.932 RESID 20 (N): HA 4.593 4.593 4.750 -0.157 RESID 20 (N): H 8.290 8.290 8.272 0.018 RESID 21 (D): N 119.859 119.859 118.124 1.735 RESID 21 (D): HA 4.548 4.548 4.648 -0.100 RESID 21 (D): H 8.206 8.206 8.933 -0.727 RESID 22 (D): N 120.431 120.431 117.473 2.958 RESID 22 (D): HA 4.550 4.550 4.414 0.136 RESID 22 (D): H 8.294 8.294 8.538 -0.244 RESID 23 (S): N 115.864 115.864 112.434 3.430 RESID 23 (S): HA 4.213 4.213 4.625 -0.412 RESID 23 (S): H 8.186 8.186 7.928 0.258 RESID 24 (Y): N 121.678 121.678 123.803 -2.125 RESID 24 (Y): HA 4.270 4.270 4.252 0.018 RESID 24 (Y): H 7.955 7.955 8.632 -0.677 RESID 25 (F): N 119.567 119.567 114.819 4.748 RESID 25 (F): HA 4.366 4.366 4.482 -0.116 RESID 25 (F): H 7.776 7.776 7.402 0.374 RESID 26 (Q): N 120.553 120.553 118.353 2.200 RESID 26 (Q): HA 4.132 4.132 3.835 0.297 RESID 26 (Q): H 7.928 7.928 8.199 -0.271 RESID 27 (R): N 121.580 121.580 116.250 5.330 RESID 27 (R): HA 4.183 4.183 4.104 0.079 RESID 27 (R): H 8.027 8.027 8.141 -0.114 RESID 28 (K): N 123.672 123.672 123.235 0.437 RESID 28 (K): HA 4.471 4.471 4.704 -0.233 RESID 28 (K): H 8.158 8.158 8.130 0.028 RESID 29 (P): HA 4.298 4.298 4.511 -0.213 RESID 30 (K): N 121.864 121.864 116.313 5.551 RESID 30 (K): HA 4.195 4.195 4.146 0.049 RESID 30 (K): H 8.307 8.307 8.128 0.179 RESID 31 (L): N 124.171 124.171 120.660 3.511 RESID 31 (L): HA 4.370 4.370 4.447 -0.077 RESID 31 (L): H 8.276 8.276 8.058 0.218 RESID 32 (T): N 119.714 119.714 112.519 7.195 RESID 32 (T): HA 4.378 4.378 4.318 0.060 RESID 32 (T): H 7.952 7.952 8.268 -0.316 RESID 33 (E): N 121.732 121.732 120.629 1.103 RESID 33 (E): HA 4.170 4.170 4.316 -0.146 RESID 33 (E): H 7.865 7.865 8.207 -0.342 RESID 34 (A): N 127.078 127.078 124.960 2.118 RESID 34 (A): HA 4.500 4.500 4.470 0.030 RESID 34 (A): H 8.215 8.215 7.784 0.431 N HA C CA CB H RESID 3 (K): -0.701 -0.145 ----- ----- ----- 0.005 RESID 4 (H): 2.469 0.042 ----- ----- ----- 1.080 RESID 5 (S): -2.490 -0.161 ----- ----- ----- 0.110 RESID 6 (D): 3.104 -0.057 ----- ----- ----- 0.505 RESID 7 (E): 1.282 -0.063 ----- ----- ----- -0.217 RESID 8 (S): 2.796 -0.229 ----- ----- ----- -0.386 RESID 9 (T): 1.686 0.283 ----- ----- ----- -0.409 RESID 10 (S): 4.491 -0.128 ----- ----- ----- 0.517 RESID 14 (E): -1.321 -0.133 ----- ----- ----- -0.264 RESID 15 (S): 0.465 -0.046 ----- ----- ----- 0.055 RESID 16 (I): -1.294 -0.155 ----- ----- ----- -0.862 RESID 17 (A): 3.331 -0.249 ----- ----- ----- 0.564 RESID 18 (D): 0.808 -0.377 ----- ----- ----- -0.473 RESID 19 (N): 0.731 -0.145 ----- ----- ----- 0.005 RESID 20 (N): 0.932 -0.157 ----- ----- ----- 0.018 RESID 21 (D): 1.735 -0.100 ----- ----- ----- -0.727 RESID 22 (D): 2.958 0.136 ----- ----- ----- -0.244 RESID 23 (S): 3.430 -0.412 ----- ----- ----- 0.258 RESID 24 (Y): -2.125 0.018 ----- ----- ----- -0.677 RESID 25 (F): 4.748 -0.116 ----- ----- ----- 0.374 RESID 26 (Q): 2.200 0.297 ----- ----- ----- -0.271 RESID 27 (R): 5.330 0.079 ----- ----- ----- -0.114 RESID 28 (K): 0.437 -0.233 ----- ----- ----- 0.028 RESID 29 (P): ----- -0.213 ----- ----- ----- ----- RESID 30 (K): 5.551 0.049 ----- ----- ----- 0.179 RESID 31 (L): 3.511 -0.077 ----- ----- ----- 0.218 RESID 32 (T): 7.195 0.060 ----- ----- ----- -0.316 RESID 33 (E): 1.103 -0.146 ----- ----- ----- -0.342 RESID 34 (A): 2.118 0.030 ----- ----- ----- 0.431 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 29 Average Difference: -1.887 +/- 2.339 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 30 Average Difference: 0.081 +/- 0.161 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 29 Average Difference: 0.011 +/- 0.449 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 119.161 2.148 RESID 2 (H): HA 4.653 4.653 4.369 0.284 RESID 2 (H): H 8.959 8.959 8.236 0.723 RESID 3 (K): N 123.963 123.963 120.879 3.084 RESID 3 (K): HA 4.195 4.195 4.668 -0.473 RESID 3 (K): H 8.533 8.533 8.258 0.275 RESID 4 (H): N 120.657 120.657 119.926 0.731 RESID 4 (H): HA 4.606 4.606 4.535 0.071 RESID 4 (H): H 8.690 8.690 8.748 -0.058 RESID 5 (S): N 117.522 117.522 112.595 4.927 RESID 5 (S): HA 4.347 4.347 4.388 -0.041 RESID 5 (S): H 8.375 8.375 8.312 0.063 RESID 6 (D): N 122.035 122.035 120.859 1.176 RESID 6 (D): HA 4.569 4.569 4.811 -0.242 RESID 6 (D): H 8.405 8.405 8.209 0.196 RESID 7 (E): N 120.246 120.246 119.378 0.868 RESID 7 (E): HA 4.273 4.273 4.264 0.009 RESID 7 (E): H 8.237 8.237 8.758 -0.521 RESID 8 (S): N 117.720 117.720 114.861 2.859 RESID 8 (S): HA 4.398 4.398 4.583 -0.185 RESID 8 (S): H 8.193 8.193 8.315 -0.122 RESID 9 (T): N 115.050 115.050 114.764 0.286 RESID 9 (T): HA 4.226 4.226 4.024 0.202 RESID 9 (T): H 8.051 8.051 8.433 -0.382 RESID 10 (S): N 116.587 116.587 113.551 3.036 RESID 10 (S): HA 4.341 4.341 4.539 -0.198 RESID 10 (S): H 8.276 8.276 7.563 0.713 RESID 14 (E): N 121.529 121.529 120.905 0.624 RESID 14 (E): HA 4.190 4.190 4.170 0.020 RESID 14 (E): H 8.117 8.117 8.895 -0.778 RESID 15 (S): N 116.705 116.705 113.482 3.223 RESID 15 (S): HA 4.331 4.331 4.571 -0.240 RESID 15 (S): H 8.114 8.114 7.750 0.364 RESID 16 (I): N 122.303 122.303 122.643 -0.340 RESID 16 (I): HA 4.061 4.061 3.949 0.112 RESID 16 (I): H 7.981 7.981 8.683 -0.702 RESID 17 (A): N 127.099 127.099 121.904 5.195 RESID 17 (A): HA 4.183 4.183 4.117 0.066 RESID 17 (A): H 8.161 8.161 7.935 0.226 RESID 18 (D): N 118.740 118.740 115.334 3.406 RESID 18 (D): HA 4.515 4.515 4.236 0.279 RESID 18 (D): H 8.134 8.134 8.936 -0.802 RESID 19 (N): N 118.913 118.913 111.924 6.989 RESID 19 (N): HA 4.565 4.565 4.737 -0.172 RESID 19 (N): H 8.189 8.189 8.080 0.109 RESID 20 (N): N 118.703 118.703 118.298 0.405 RESID 20 (N): HA 4.593 4.593 4.973 -0.380 RESID 20 (N): H 8.290 8.290 8.150 0.140 RESID 21 (D): N 119.859 119.859 119.543 0.316 RESID 21 (D): HA 4.548 4.548 4.712 -0.164 RESID 21 (D): H 8.206 8.206 8.884 -0.678 RESID 22 (D): N 120.431 120.431 116.566 3.865 RESID 22 (D): HA 4.550 4.550 4.533 0.017 RESID 22 (D): H 8.294 8.294 8.531 -0.237 RESID 23 (S): N 115.864 115.864 110.795 5.069 RESID 23 (S): HA 4.213 4.213 4.539 -0.326 RESID 23 (S): H 8.186 8.186 7.832 0.354 RESID 24 (Y): N 121.678 121.678 123.865 -2.187 RESID 24 (Y): HA 4.270 4.270 4.266 0.004 RESID 24 (Y): H 7.955 7.955 8.561 -0.606 RESID 25 (F): N 119.567 119.567 117.820 1.747 RESID 25 (F): HA 4.366 4.366 4.387 -0.021 RESID 25 (F): H 7.776 7.776 7.383 0.393 RESID 26 (Q): N 120.553 120.553 118.951 1.602 RESID 26 (Q): HA 4.132 4.132 3.661 0.471 RESID 26 (Q): H 7.928 7.928 7.887 0.041 RESID 27 (R): N 121.580 121.580 116.398 5.182 RESID 27 (R): HA 4.183 4.183 4.157 0.026 RESID 27 (R): H 8.027 8.027 7.977 0.050 RESID 28 (K): N 123.672 123.672 125.309 -1.637 RESID 28 (K): HA 4.471 4.471 4.736 -0.265 RESID 28 (K): H 8.158 8.158 8.261 -0.103 RESID 29 (P): HA 4.298 4.298 4.494 -0.196 RESID 30 (K): N 121.864 121.864 115.427 6.437 RESID 30 (K): HA 4.195 4.195 4.012 0.183 RESID 30 (K): H 8.307 8.307 8.554 -0.247 RESID 31 (L): N 124.171 124.171 116.836 7.335 RESID 31 (L): HA 4.370 4.370 3.850 0.520 RESID 31 (L): H 8.276 8.276 7.537 0.739 RESID 32 (T): N 119.714 119.714 110.943 8.771 RESID 32 (T): HA 4.378 4.378 3.889 0.489 RESID 32 (T): H 7.952 7.952 8.451 -0.499 RESID 33 (E): N 121.732 121.732 120.071 1.661 RESID 33 (E): HA 4.170 4.170 4.327 -0.157 RESID 33 (E): H 7.865 7.865 8.494 -0.629 RESID 34 (A): N 127.078 127.078 124.724 2.354 RESID 34 (A): HA 4.500 4.500 4.176 0.324 RESID 34 (A): H 8.215 8.215 8.263 -0.048 N HA C CA CB H RESID 3 (K): 3.084 -0.473 ----- ----- ----- 0.275 RESID 4 (H): 0.731 0.071 ----- ----- ----- -0.058 RESID 5 (S): 4.927 -0.041 ----- ----- ----- 0.063 RESID 6 (D): 1.176 -0.242 ----- ----- ----- 0.196 RESID 7 (E): 0.868 0.009 ----- ----- ----- -0.521 RESID 8 (S): 2.859 -0.185 ----- ----- ----- -0.122 RESID 9 (T): 0.286 0.202 ----- ----- ----- -0.382 RESID 10 (S): 3.036 -0.198 ----- ----- ----- 0.713 RESID 14 (E): 0.624 0.020 ----- ----- ----- -0.778 RESID 15 (S): 3.223 -0.240 ----- ----- ----- 0.364 RESID 16 (I): -0.340 0.112 ----- ----- ----- -0.702 RESID 17 (A): 5.195 0.066 ----- ----- ----- 0.226 RESID 18 (D): 3.406 0.279 ----- ----- ----- -0.802 RESID 19 (N): 6.989 -0.172 ----- ----- ----- 0.109 RESID 20 (N): 0.405 -0.380 ----- ----- ----- 0.140 RESID 21 (D): 0.316 -0.164 ----- ----- ----- -0.678 RESID 22 (D): 3.865 0.017 ----- ----- ----- -0.237 RESID 23 (S): 5.069 -0.326 ----- ----- ----- 0.354 RESID 24 (Y): -2.187 0.004 ----- ----- ----- -0.606 RESID 25 (F): 1.747 -0.021 ----- ----- ----- 0.393 RESID 26 (Q): 1.602 0.471 ----- ----- ----- 0.041 RESID 27 (R): 5.182 0.026 ----- ----- ----- 0.050 RESID 28 (K): -1.637 -0.265 ----- ----- ----- -0.103 RESID 29 (P): ----- -0.196 ----- ----- ----- ----- RESID 30 (K): 6.437 0.183 ----- ----- ----- -0.247 RESID 31 (L): 7.335 0.520 ----- ----- ----- 0.739 RESID 32 (T): 8.771 0.489 ----- ----- ----- -0.499 RESID 33 (E): 1.661 -0.157 ----- ----- ----- -0.629 RESID 34 (A): 2.354 0.324 ----- ----- ----- -0.048 DATA CS_STAT_INFO N RMS: 3.797 ppm Count: 29 Average Difference: -2.729 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 30 Average Difference: -0.001 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 29 Average Difference: 0.070 +/- 0.456 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 117.167 4.142 RESID 2 (H): HA 4.653 4.653 4.452 0.201 RESID 2 (H): H 8.959 8.959 8.043 0.916 RESID 3 (K): N 123.963 123.963 119.454 4.509 RESID 3 (K): HA 4.195 4.195 4.273 -0.078 RESID 3 (K): H 8.533 8.533 8.137 0.396 RESID 4 (H): N 120.657 120.657 116.125 4.532 RESID 4 (H): HA 4.606 4.606 4.703 -0.097 RESID 4 (H): H 8.690 8.690 8.215 0.475 RESID 5 (S): N 117.522 117.522 115.152 2.370 RESID 5 (S): HA 4.347 4.347 4.528 -0.181 RESID 5 (S): H 8.375 8.375 7.815 0.560 RESID 6 (D): N 122.035 122.035 120.408 1.627 RESID 6 (D): HA 4.569 4.569 4.831 -0.262 RESID 6 (D): H 8.405 8.405 7.755 0.650 RESID 7 (E): N 120.246 120.246 123.996 -3.750 RESID 7 (E): HA 4.273 4.273 4.432 -0.159 RESID 7 (E): H 8.237 8.237 8.481 -0.244 RESID 8 (S): N 117.720 117.720 116.054 1.666 RESID 8 (S): HA 4.398 4.398 4.709 -0.311 RESID 8 (S): H 8.193 8.193 8.495 -0.302 RESID 9 (T): N 115.050 115.050 117.324 -2.274 RESID 9 (T): HA 4.226 4.226 4.059 0.167 RESID 9 (T): H 8.051 8.051 7.974 0.077 RESID 10 (S): N 116.587 116.587 117.444 -0.857 RESID 10 (S): HA 4.341 4.341 4.056 0.285 RESID 10 (S): H 8.276 8.276 8.818 -0.542 RESID 14 (E): N 121.529 121.529 120.565 0.964 RESID 14 (E): HA 4.190 4.190 4.107 0.083 RESID 14 (E): H 8.117 8.117 8.813 -0.696 RESID 15 (S): N 116.705 116.705 112.376 4.329 RESID 15 (S): HA 4.331 4.331 4.376 -0.045 RESID 15 (S): H 8.114 8.114 7.849 0.265 RESID 16 (I): N 122.303 122.303 122.276 0.027 RESID 16 (I): HA 4.061 4.061 4.326 -0.265 RESID 16 (I): H 7.981 7.981 8.306 -0.325 RESID 17 (A): N 127.099 127.099 122.851 4.248 RESID 17 (A): HA 4.183 4.183 4.541 -0.358 RESID 17 (A): H 8.161 8.161 7.434 0.727 RESID 18 (D): N 118.740 118.740 117.862 0.878 RESID 18 (D): HA 4.515 4.515 5.037 -0.522 RESID 18 (D): H 8.134 8.134 8.415 -0.281 RESID 19 (N): N 118.913 118.913 113.858 5.055 RESID 19 (N): HA 4.565 4.565 4.767 -0.202 RESID 19 (N): H 8.189 8.189 8.136 0.053 RESID 20 (N): N 118.703 118.703 118.562 0.141 RESID 20 (N): HA 4.593 4.593 4.746 -0.153 RESID 20 (N): H 8.290 8.290 8.164 0.126 RESID 21 (D): N 119.859 119.859 117.913 1.946 RESID 21 (D): HA 4.548 4.548 4.510 0.038 RESID 21 (D): H 8.206 8.206 8.202 0.004 RESID 22 (D): N 120.431 120.431 119.358 1.073 RESID 22 (D): HA 4.550 4.550 4.578 -0.028 RESID 22 (D): H 8.294 8.294 8.536 -0.242 RESID 23 (S): N 115.864 115.864 114.443 1.421 RESID 23 (S): HA 4.213 4.213 4.390 -0.177 RESID 23 (S): H 8.186 8.186 8.242 -0.056 RESID 24 (Y): N 121.678 121.678 114.531 7.147 RESID 24 (Y): HA 4.270 4.270 4.768 -0.498 RESID 24 (Y): H 7.955 7.955 7.357 0.598 RESID 25 (F): N 119.567 119.567 120.354 -0.787 RESID 25 (F): HA 4.366 4.366 4.390 -0.024 RESID 25 (F): H 7.776 7.776 7.457 0.319 RESID 26 (Q): N 120.553 120.553 115.264 5.289 RESID 26 (Q): HA 4.132 4.132 4.491 -0.359 RESID 26 (Q): H 7.928 7.928 7.962 -0.034 RESID 27 (R): N 121.580 121.580 119.547 2.033 RESID 27 (R): HA 4.183 4.183 4.199 -0.016 RESID 27 (R): H 8.027 8.027 7.880 0.147 RESID 28 (K): N 123.672 123.672 125.799 -2.127 RESID 28 (K): HA 4.471 4.471 4.787 -0.316 RESID 28 (K): H 8.158 8.158 8.017 0.141 RESID 29 (P): HA 4.298 4.298 4.279 0.019 RESID 30 (K): N 121.864 121.864 114.466 7.398 RESID 30 (K): HA 4.195 4.195 4.371 -0.176 RESID 30 (K): H 8.307 8.307 7.543 0.764 RESID 31 (L): N 124.171 124.171 119.903 4.268 RESID 31 (L): HA 4.370 4.370 4.505 -0.135 RESID 31 (L): H 8.276 8.276 8.329 -0.053 RESID 32 (T): N 119.714 119.714 117.848 1.866 RESID 32 (T): HA 4.378 4.378 4.441 -0.063 RESID 32 (T): H 7.952 7.952 7.688 0.264 RESID 33 (E): N 121.732 121.732 124.978 -3.246 RESID 33 (E): HA 4.170 4.170 4.561 -0.391 RESID 33 (E): H 7.865 7.865 8.503 -0.638 RESID 34 (A): N 127.078 127.078 123.512 3.566 RESID 34 (A): HA 4.500 4.500 4.918 -0.418 RESID 34 (A): H 8.215 8.215 8.461 -0.246 N HA C CA CB H RESID 3 (K): 4.509 -0.078 ----- ----- ----- 0.396 RESID 4 (H): 4.532 -0.097 ----- ----- ----- 0.475 RESID 5 (S): 2.370 -0.181 ----- ----- ----- 0.560 RESID 6 (D): 1.627 -0.262 ----- ----- ----- 0.650 RESID 7 (E): -3.750 -0.159 ----- ----- ----- -0.244 RESID 8 (S): 1.666 -0.311 ----- ----- ----- -0.302 RESID 9 (T): -2.274 0.167 ----- ----- ----- 0.077 RESID 10 (S): -0.857 0.285 ----- ----- ----- -0.542 RESID 14 (E): 0.964 0.083 ----- ----- ----- -0.696 RESID 15 (S): 4.329 -0.045 ----- ----- ----- 0.265 RESID 16 (I): 0.027 -0.265 ----- ----- ----- -0.325 RESID 17 (A): 4.248 -0.358 ----- ----- ----- 0.727 RESID 18 (D): 0.878 -0.522 ----- ----- ----- -0.281 RESID 19 (N): 5.055 -0.202 ----- ----- ----- 0.053 RESID 20 (N): 0.141 -0.153 ----- ----- ----- 0.126 RESID 21 (D): 1.946 0.038 ----- ----- ----- 0.004 RESID 22 (D): 1.073 -0.028 ----- ----- ----- -0.242 RESID 23 (S): 1.421 -0.177 ----- ----- ----- -0.056 RESID 24 (Y): 7.147 -0.498 ----- ----- ----- 0.598 RESID 25 (F): -0.787 -0.024 ----- ----- ----- 0.319 RESID 26 (Q): 5.289 -0.359 ----- ----- ----- -0.034 RESID 27 (R): 2.033 -0.016 ----- ----- ----- 0.147 RESID 28 (K): -2.127 -0.316 ----- ----- ----- 0.141 RESID 29 (P): ----- 0.019 ----- ----- ----- ----- RESID 30 (K): 7.398 -0.176 ----- ----- ----- 0.764 RESID 31 (L): 4.268 -0.135 ----- ----- ----- -0.053 RESID 32 (T): 1.866 -0.063 ----- ----- ----- 0.264 RESID 33 (E): -3.246 -0.391 ----- ----- ----- -0.638 RESID 34 (A): 3.566 -0.418 ----- ----- ----- -0.246 DATA CS_STAT_INFO N RMS: 3.464 ppm Count: 29 Average Difference: -1.981 +/- 2.892 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 30 Average Difference: 0.148 +/- 0.201 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 29 Average Difference: -0.097 +/- 0.427 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 116.497 4.812 RESID 2 (H): HA 4.653 4.653 4.840 -0.187 RESID 2 (H): H 8.959 8.959 8.040 0.919 RESID 3 (K): N 123.963 123.963 120.222 3.741 RESID 3 (K): HA 4.195 4.195 4.354 -0.159 RESID 3 (K): H 8.533 8.533 8.436 0.097 RESID 4 (H): N 120.657 120.657 119.649 1.008 RESID 4 (H): HA 4.606 4.606 4.704 -0.098 RESID 4 (H): H 8.690 8.690 7.918 0.772 RESID 5 (S): N 117.522 117.522 119.181 -1.659 RESID 5 (S): HA 4.347 4.347 4.603 -0.256 RESID 5 (S): H 8.375 8.375 8.486 -0.111 RESID 6 (D): N 122.035 122.035 125.840 -3.805 RESID 6 (D): HA 4.569 4.569 4.727 -0.158 RESID 6 (D): H 8.405 8.405 8.792 -0.387 RESID 7 (E): N 120.246 120.246 120.034 0.212 RESID 7 (E): HA 4.273 4.273 4.364 -0.091 RESID 7 (E): H 8.237 8.237 8.121 0.116 RESID 8 (S): N 117.720 117.720 118.517 -0.797 RESID 8 (S): HA 4.398 4.398 4.090 0.308 RESID 8 (S): H 8.193 8.193 8.804 -0.611 RESID 9 (T): N 115.050 115.050 113.107 1.943 RESID 9 (T): HA 4.226 4.226 3.984 0.242 RESID 9 (T): H 8.051 8.051 8.416 -0.365 RESID 10 (S): N 116.587 116.587 111.522 5.065 RESID 10 (S): HA 4.341 4.341 4.401 -0.060 RESID 10 (S): H 8.276 8.276 8.002 0.274 RESID 14 (E): N 121.529 121.529 121.784 -0.255 RESID 14 (E): HA 4.190 4.190 4.083 0.107 RESID 14 (E): H 8.117 8.117 8.461 -0.344 RESID 15 (S): N 116.705 116.705 114.247 2.458 RESID 15 (S): HA 4.331 4.331 4.402 -0.071 RESID 15 (S): H 8.114 8.114 7.993 0.121 RESID 16 (I): N 122.303 122.303 122.214 0.089 RESID 16 (I): HA 4.061 4.061 4.080 -0.019 RESID 16 (I): H 7.981 7.981 8.539 -0.558 RESID 17 (A): N 127.099 127.099 122.217 4.882 RESID 17 (A): HA 4.183 4.183 4.555 -0.372 RESID 17 (A): H 8.161 8.161 7.957 0.204 RESID 18 (D): N 118.740 118.740 116.496 2.244 RESID 18 (D): HA 4.515 4.515 4.949 -0.434 RESID 18 (D): H 8.134 8.134 8.414 -0.280 RESID 19 (N): N 118.913 118.913 116.252 2.661 RESID 19 (N): HA 4.565 4.565 4.749 -0.184 RESID 19 (N): H 8.189 8.189 8.300 -0.111 RESID 20 (N): N 118.703 118.703 117.164 1.539 RESID 20 (N): HA 4.593 4.593 4.866 -0.273 RESID 20 (N): H 8.290 8.290 8.162 0.128 RESID 21 (D): N 119.859 119.859 120.164 -0.305 RESID 21 (D): HA 4.548 4.548 4.820 -0.272 RESID 21 (D): H 8.206 8.206 8.848 -0.642 RESID 22 (D): N 120.431 120.431 118.328 2.103 RESID 22 (D): HA 4.550 4.550 4.667 -0.117 RESID 22 (D): H 8.294 8.294 8.717 -0.423 RESID 23 (S): N 115.864 115.864 115.194 0.670 RESID 23 (S): HA 4.213 4.213 4.708 -0.495 RESID 23 (S): H 8.186 8.186 8.181 0.005 RESID 24 (Y): N 121.678 121.678 120.462 1.216 RESID 24 (Y): HA 4.270 4.270 4.726 -0.456 RESID 24 (Y): H 7.955 7.955 8.310 -0.355 RESID 25 (F): N 119.567 119.567 118.680 0.887 RESID 25 (F): HA 4.366 4.366 4.484 -0.118 RESID 25 (F): H 7.776 7.776 7.440 0.336 RESID 26 (Q): N 120.553 120.553 115.986 4.567 RESID 26 (Q): HA 4.132 4.132 4.451 -0.319 RESID 26 (Q): H 7.928 7.928 7.776 0.152 RESID 27 (R): N 121.580 121.580 115.872 5.708 RESID 27 (R): HA 4.183 4.183 4.173 0.010 RESID 27 (R): H 8.027 8.027 8.379 -0.352 RESID 28 (K): N 123.672 123.672 121.103 2.569 RESID 28 (K): HA 4.471 4.471 4.826 -0.355 RESID 28 (K): H 8.158 8.158 8.199 -0.041 RESID 29 (P): HA 4.298 4.298 4.360 -0.062 RESID 30 (K): N 121.864 121.864 118.334 3.530 RESID 30 (K): HA 4.195 4.195 4.423 -0.228 RESID 30 (K): H 8.307 8.307 7.890 0.417 RESID 31 (L): N 124.171 124.171 120.311 3.860 RESID 31 (L): HA 4.370 4.370 4.485 -0.115 RESID 31 (L): H 8.276 8.276 8.530 -0.254 RESID 32 (T): N 119.714 119.714 112.538 7.176 RESID 32 (T): HA 4.378 4.378 4.495 -0.117 RESID 32 (T): H 7.952 7.952 7.572 0.380 RESID 33 (E): N 121.732 121.732 122.587 -0.855 RESID 33 (E): HA 4.170 4.170 4.292 -0.122 RESID 33 (E): H 7.865 7.865 8.614 -0.749 RESID 34 (A): N 127.078 127.078 127.434 -0.356 RESID 34 (A): HA 4.500 4.500 4.652 -0.152 RESID 34 (A): H 8.215 8.215 8.468 -0.253 N HA C CA CB H RESID 3 (K): 3.741 -0.159 ----- ----- ----- 0.097 RESID 4 (H): 1.008 -0.098 ----- ----- ----- 0.772 RESID 5 (S): -1.659 -0.256 ----- ----- ----- -0.111 RESID 6 (D): -3.805 -0.158 ----- ----- ----- -0.387 RESID 7 (E): 0.212 -0.091 ----- ----- ----- 0.116 RESID 8 (S): -0.797 0.308 ----- ----- ----- -0.611 RESID 9 (T): 1.943 0.242 ----- ----- ----- -0.365 RESID 10 (S): 5.065 -0.060 ----- ----- ----- 0.274 RESID 14 (E): -0.255 0.107 ----- ----- ----- -0.344 RESID 15 (S): 2.458 -0.071 ----- ----- ----- 0.121 RESID 16 (I): 0.089 -0.019 ----- ----- ----- -0.558 RESID 17 (A): 4.882 -0.372 ----- ----- ----- 0.204 RESID 18 (D): 2.244 -0.434 ----- ----- ----- -0.280 RESID 19 (N): 2.661 -0.184 ----- ----- ----- -0.111 RESID 20 (N): 1.539 -0.273 ----- ----- ----- 0.128 RESID 21 (D): -0.305 -0.272 ----- ----- ----- -0.642 RESID 22 (D): 2.103 -0.117 ----- ----- ----- -0.423 RESID 23 (S): 0.670 -0.495 ----- ----- ----- 0.005 RESID 24 (Y): 1.216 -0.456 ----- ----- ----- -0.355 RESID 25 (F): 0.887 -0.118 ----- ----- ----- 0.336 RESID 26 (Q): 4.567 -0.319 ----- ----- ----- 0.152 RESID 27 (R): 5.708 0.010 ----- ----- ----- -0.352 RESID 28 (K): 2.569 -0.355 ----- ----- ----- -0.041 RESID 29 (P): ----- -0.062 ----- ----- ----- ----- RESID 30 (K): 3.530 -0.228 ----- ----- ----- 0.417 RESID 31 (L): 3.860 -0.115 ----- ----- ----- -0.254 RESID 32 (T): 7.176 -0.117 ----- ----- ----- 0.380 RESID 33 (E): -0.855 -0.122 ----- ----- ----- -0.749 RESID 34 (A): -0.356 -0.152 ----- ----- ----- -0.253 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 29 Average Difference: -1.893 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 30 Average Difference: 0.154 +/- 0.183 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 29 Average Difference: 0.066 +/- 0.408 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 119.817 1.492 RESID 2 (H): HA 4.653 4.653 5.073 -0.420 RESID 2 (H): H 8.959 8.959 7.612 1.347 RESID 3 (K): N 123.963 123.963 121.989 1.974 RESID 3 (K): HA 4.195 4.195 4.563 -0.368 RESID 3 (K): H 8.533 8.533 8.844 -0.311 RESID 4 (H): N 120.657 120.657 119.744 0.913 RESID 4 (H): HA 4.606 4.606 4.918 -0.312 RESID 4 (H): H 8.690 8.690 8.909 -0.219 RESID 5 (S): N 117.522 117.522 122.959 -5.437 RESID 5 (S): HA 4.347 4.347 4.453 -0.106 RESID 5 (S): H 8.375 8.375 8.286 0.089 RESID 6 (D): N 122.035 122.035 122.383 -0.348 RESID 6 (D): HA 4.569 4.569 4.399 0.170 RESID 6 (D): H 8.405 8.405 8.439 -0.034 RESID 7 (E): N 120.246 120.246 117.482 2.764 RESID 7 (E): HA 4.273 4.273 4.255 0.018 RESID 7 (E): H 8.237 8.237 8.300 -0.063 RESID 8 (S): N 117.720 117.720 116.799 0.921 RESID 8 (S): HA 4.398 4.398 4.545 -0.147 RESID 8 (S): H 8.193 8.193 8.130 0.063 RESID 9 (T): N 115.050 115.050 112.659 2.391 RESID 9 (T): HA 4.226 4.226 4.024 0.202 RESID 9 (T): H 8.051 8.051 7.736 0.315 RESID 10 (S): N 116.587 116.587 116.830 -0.243 RESID 10 (S): HA 4.341 4.341 3.817 0.524 RESID 10 (S): H 8.276 8.276 8.815 -0.539 RESID 14 (E): N 121.529 121.529 121.383 0.146 RESID 14 (E): HA 4.190 4.190 4.249 -0.059 RESID 14 (E): H 8.117 8.117 8.736 -0.619 RESID 15 (S): N 116.705 116.705 114.286 2.419 RESID 15 (S): HA 4.331 4.331 4.235 0.096 RESID 15 (S): H 8.114 8.114 8.105 0.009 RESID 16 (I): N 122.303 122.303 120.868 1.435 RESID 16 (I): HA 4.061 4.061 3.860 0.201 RESID 16 (I): H 7.981 7.981 8.803 -0.822 RESID 17 (A): N 127.099 127.099 121.923 5.176 RESID 17 (A): HA 4.183 4.183 4.270 -0.087 RESID 17 (A): H 8.161 8.161 8.000 0.161 RESID 18 (D): N 118.740 118.740 116.134 2.606 RESID 18 (D): HA 4.515 4.515 4.840 -0.325 RESID 18 (D): H 8.134 8.134 8.369 -0.235 RESID 19 (N): N 118.913 118.913 115.462 3.451 RESID 19 (N): HA 4.565 4.565 4.761 -0.196 RESID 19 (N): H 8.189 8.189 8.329 -0.140 RESID 20 (N): N 118.703 118.703 119.410 -0.707 RESID 20 (N): HA 4.593 4.593 4.866 -0.273 RESID 20 (N): H 8.290 8.290 7.855 0.435 RESID 21 (D): N 119.859 119.859 121.043 -1.184 RESID 21 (D): HA 4.548 4.548 4.372 0.176 RESID 21 (D): H 8.206 8.206 8.596 -0.390 RESID 22 (D): N 120.431 120.431 115.165 5.266 RESID 22 (D): HA 4.550 4.550 4.674 -0.124 RESID 22 (D): H 8.294 8.294 8.497 -0.203 RESID 23 (S): N 115.864 115.864 114.593 1.271 RESID 23 (S): HA 4.213 4.213 4.615 -0.402 RESID 23 (S): H 8.186 8.186 7.964 0.222 RESID 24 (Y): N 121.678 121.678 114.062 7.616 RESID 24 (Y): HA 4.270 4.270 4.819 -0.549 RESID 24 (Y): H 7.955 7.955 7.437 0.518 RESID 25 (F): N 119.567 119.567 120.994 -1.427 RESID 25 (F): HA 4.366 4.366 4.715 -0.349 RESID 25 (F): H 7.776 7.776 7.770 0.006 RESID 26 (Q): N 120.553 120.553 114.947 5.606 RESID 26 (Q): HA 4.132 4.132 4.524 -0.392 RESID 26 (Q): H 7.928 7.928 8.338 -0.410 RESID 27 (R): N 121.580 121.580 123.465 -1.885 RESID 27 (R): HA 4.183 4.183 4.266 -0.083 RESID 27 (R): H 8.027 8.027 8.050 -0.023 RESID 28 (K): N 123.672 123.672 118.961 4.711 RESID 28 (K): HA 4.471 4.471 4.124 0.347 RESID 28 (K): H 8.158 8.158 8.222 -0.064 RESID 29 (P): HA 4.298 4.298 4.374 -0.076 RESID 30 (K): N 121.864 121.864 119.886 1.978 RESID 30 (K): HA 4.195 4.195 4.358 -0.163 RESID 30 (K): H 8.307 8.307 8.017 0.290 RESID 31 (L): N 124.171 124.171 120.787 3.384 RESID 31 (L): HA 4.370 4.370 4.542 -0.172 RESID 31 (L): H 8.276 8.276 8.174 0.102 RESID 32 (T): N 119.714 119.714 115.521 4.193 RESID 32 (T): HA 4.378 4.378 4.045 0.333 RESID 32 (T): H 7.952 7.952 8.417 -0.465 RESID 33 (E): N 121.732 121.732 122.758 -1.026 RESID 33 (E): HA 4.170 4.170 4.383 -0.213 RESID 33 (E): H 7.865 7.865 8.240 -0.375 RESID 34 (A): N 127.078 127.078 124.507 2.571 RESID 34 (A): HA 4.500 4.500 4.641 -0.141 RESID 34 (A): H 8.215 8.215 8.407 -0.192 N HA C CA CB H RESID 3 (K): 1.974 -0.368 ----- ----- ----- -0.311 RESID 4 (H): 0.913 -0.312 ----- ----- ----- -0.219 RESID 5 (S): -5.437 -0.106 ----- ----- ----- 0.089 RESID 6 (D): -0.348 0.170 ----- ----- ----- -0.034 RESID 7 (E): 2.764 0.018 ----- ----- ----- -0.063 RESID 8 (S): 0.921 -0.147 ----- ----- ----- 0.063 RESID 9 (T): 2.391 0.202 ----- ----- ----- 0.315 RESID 10 (S): -0.243 0.524 ----- ----- ----- -0.539 RESID 14 (E): 0.146 -0.059 ----- ----- ----- -0.619 RESID 15 (S): 2.419 0.096 ----- ----- ----- 0.009 RESID 16 (I): 1.435 0.201 ----- ----- ----- -0.822 RESID 17 (A): 5.176 -0.087 ----- ----- ----- 0.161 RESID 18 (D): 2.606 -0.325 ----- ----- ----- -0.235 RESID 19 (N): 3.451 -0.196 ----- ----- ----- -0.140 RESID 20 (N): -0.707 -0.273 ----- ----- ----- 0.435 RESID 21 (D): -1.184 0.176 ----- ----- ----- -0.390 RESID 22 (D): 5.266 -0.124 ----- ----- ----- -0.203 RESID 23 (S): 1.271 -0.402 ----- ----- ----- 0.222 RESID 24 (Y): 7.616 -0.549 ----- ----- ----- 0.518 RESID 25 (F): -1.427 -0.349 ----- ----- ----- 0.006 RESID 26 (Q): 5.606 -0.392 ----- ----- ----- -0.410 RESID 27 (R): -1.885 -0.083 ----- ----- ----- -0.023 RESID 28 (K): 4.711 0.347 ----- ----- ----- -0.064 RESID 29 (P): ----- -0.076 ----- ----- ----- ----- RESID 30 (K): 1.978 -0.163 ----- ----- ----- 0.290 RESID 31 (L): 3.384 -0.172 ----- ----- ----- 0.102 RESID 32 (T): 4.193 0.333 ----- ----- ----- -0.465 RESID 33 (E): -1.026 -0.213 ----- ----- ----- -0.375 RESID 34 (A): 2.571 -0.141 ----- ----- ----- -0.192 DATA CS_STAT_INFO N RMS: 3.181 ppm Count: 29 Average Difference: -1.725 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 30 Average Difference: 0.096 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 29 Average Difference: 0.053 +/- 0.414 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (H): N 121.309 121.309 119.623 1.686 RESID 2 (H): HA 4.653 4.653 4.843 -0.190 RESID 2 (H): H 8.959 8.959 8.319 0.640 RESID 3 (K): N 123.963 123.963 123.893 0.070 RESID 3 (K): HA 4.195 4.195 4.381 -0.186 RESID 3 (K): H 8.533 8.533 8.823 -0.290 RESID 4 (H): N 120.657 120.657 119.538 1.119 RESID 4 (H): HA 4.606 4.606 4.503 0.103 RESID 4 (H): H 8.690 8.690 7.832 0.858 RESID 5 (S): N 117.522 117.522 113.561 3.961 RESID 5 (S): HA 4.347 4.347 4.049 0.298 RESID 5 (S): H 8.375 8.375 8.458 -0.083 RESID 6 (D): N 122.035 122.035 117.073 4.962 RESID 6 (D): HA 4.569 4.569 4.442 0.127 RESID 6 (D): H 8.405 8.405 8.022 0.383 RESID 7 (E): N 120.246 120.246 124.334 -4.088 RESID 7 (E): HA 4.273 4.273 4.362 -0.089 RESID 7 (E): H 8.237 8.237 8.396 -0.159 RESID 8 (S): N 117.720 117.720 114.320 3.400 RESID 8 (S): HA 4.398 4.398 4.562 -0.164 RESID 8 (S): H 8.193 8.193 8.217 -0.024 RESID 9 (T): N 115.050 115.050 113.248 1.802 RESID 9 (T): HA 4.226 4.226 4.125 0.101 RESID 9 (T): H 8.051 8.051 8.180 -0.129 RESID 10 (S): N 116.587 116.587 112.715 3.872 RESID 10 (S): HA 4.341 4.341 4.571 -0.230 RESID 10 (S): H 8.276 8.276 7.893 0.383 RESID 14 (E): N 121.529 121.529 120.344 1.185 RESID 14 (E): HA 4.190 4.190 3.958 0.232 RESID 14 (E): H 8.117 8.117 8.392 -0.275 RESID 15 (S): N 116.705 116.705 112.318 4.387 RESID 15 (S): HA 4.331 4.331 4.330 0.001 RESID 15 (S): H 8.114 8.114 7.013 1.101 RESID 16 (I): N 122.303 122.303 120.217 2.086 RESID 16 (I): HA 4.061 4.061 3.832 0.229 RESID 16 (I): H 7.981 7.981 8.177 -0.196 RESID 17 (A): N 127.099 127.099 123.441 3.658 RESID 17 (A): HA 4.183 4.183 4.022 0.161 RESID 17 (A): H 8.161 8.161 8.022 0.139 RESID 18 (D): N 118.740 118.740 118.782 -0.042 RESID 18 (D): HA 4.515 4.515 4.556 -0.041 RESID 18 (D): H 8.134 8.134 8.527 -0.393 RESID 19 (N): N 118.913 118.913 115.046 3.867 RESID 19 (N): HA 4.565 4.565 4.835 -0.270 RESID 19 (N): H 8.189 8.189 8.228 -0.039 RESID 20 (N): N 118.703 118.703 117.979 0.724 RESID 20 (N): HA 4.593 4.593 4.830 -0.237 RESID 20 (N): H 8.290 8.290 8.046 0.244 RESID 21 (D): N 119.859 119.859 121.507 -1.648 RESID 21 (D): HA 4.548 4.548 4.666 -0.118 RESID 21 (D): H 8.206 8.206 8.744 -0.538 RESID 22 (D): N 120.431 120.431 115.279 5.152 RESID 22 (D): HA 4.550 4.550 4.536 0.014 RESID 22 (D): H 8.294 8.294 8.743 -0.449 RESID 23 (S): N 115.864 115.864 112.639 3.225 RESID 23 (S): HA 4.213 4.213 4.563 -0.350 RESID 23 (S): H 8.186 8.186 7.419 0.767 RESID 24 (Y): N 121.678 121.678 118.278 3.400 RESID 24 (Y): HA 4.270 4.270 4.756 -0.486 RESID 24 (Y): H 7.955 7.955 7.821 0.134 RESID 25 (F): N 119.567 119.567 117.780 1.787 RESID 25 (F): HA 4.366 4.366 4.450 -0.084 RESID 25 (F): H 7.776 7.776 7.655 0.121 RESID 26 (Q): N 120.553 120.553 116.424 4.129 RESID 26 (Q): HA 4.132 4.132 4.495 -0.363 RESID 26 (Q): H 7.928 7.928 7.880 0.048 RESID 27 (R): N 121.580 121.580 121.667 -0.087 RESID 27 (R): HA 4.183 4.183 4.492 -0.309 RESID 27 (R): H 8.027 8.027 8.168 -0.141 RESID 28 (K): N 123.672 123.672 123.696 -0.024 RESID 28 (K): HA 4.471 4.471 4.796 -0.325 RESID 28 (K): H 8.158 8.158 7.960 0.198 RESID 29 (P): HA 4.298 4.298 4.385 -0.087 RESID 30 (K): N 121.864 121.864 119.412 2.452 RESID 30 (K): HA 4.195 4.195 4.471 -0.276 RESID 30 (K): H 8.307 8.307 7.968 0.339 RESID 31 (L): N 124.171 124.171 121.789 2.382 RESID 31 (L): HA 4.370 4.370 4.520 -0.150 RESID 31 (L): H 8.276 8.276 8.328 -0.052 RESID 32 (T): N 119.714 119.714 112.672 7.042 RESID 32 (T): HA 4.378 4.378 4.021 0.357 RESID 32 (T): H 7.952 7.952 8.372 -0.420 RESID 33 (E): N 121.732 121.732 119.802 1.930 RESID 33 (E): HA 4.170 4.170 4.420 -0.250 RESID 33 (E): H 7.865 7.865 8.129 -0.264 RESID 34 (A): N 127.078 127.078 124.062 3.016 RESID 34 (A): HA 4.500 4.500 4.793 -0.293 RESID 34 (A): H 8.215 8.215 8.300 -0.085 N HA C CA CB H RESID 3 (K): 0.070 -0.186 ----- ----- ----- -0.290 RESID 4 (H): 1.119 0.103 ----- ----- ----- 0.858 RESID 5 (S): 3.961 0.298 ----- ----- ----- -0.083 RESID 6 (D): 4.962 0.127 ----- ----- ----- 0.383 RESID 7 (E): -4.088 -0.089 ----- ----- ----- -0.159 RESID 8 (S): 3.400 -0.164 ----- ----- ----- -0.024 RESID 9 (T): 1.802 0.101 ----- ----- ----- -0.129 RESID 10 (S): 3.872 -0.230 ----- ----- ----- 0.383 RESID 14 (E): 1.185 0.232 ----- ----- ----- -0.275 RESID 15 (S): 4.387 0.001 ----- ----- ----- 1.101 RESID 16 (I): 2.086 0.229 ----- ----- ----- -0.196 RESID 17 (A): 3.658 0.161 ----- ----- ----- 0.139 RESID 18 (D): -0.042 -0.041 ----- ----- ----- -0.393 RESID 19 (N): 3.867 -0.270 ----- ----- ----- -0.039 RESID 20 (N): 0.724 -0.237 ----- ----- ----- 0.244 RESID 21 (D): -1.648 -0.118 ----- ----- ----- -0.538 RESID 22 (D): 5.152 0.014 ----- ----- ----- -0.449 RESID 23 (S): 3.225 -0.350 ----- ----- ----- 0.767 RESID 24 (Y): 3.400 -0.486 ----- ----- ----- 0.134 RESID 25 (F): 1.787 -0.084 ----- ----- ----- 0.121 RESID 26 (Q): 4.129 -0.363 ----- ----- ----- 0.048 RESID 27 (R): -0.087 -0.309 ----- ----- ----- -0.141 RESID 28 (K): -0.024 -0.325 ----- ----- ----- 0.198 RESID 29 (P): ----- -0.087 ----- ----- ----- ----- RESID 30 (K): 2.452 -0.276 ----- ----- ----- 0.339 RESID 31 (L): 2.382 -0.150 ----- ----- ----- -0.052 RESID 32 (T): 7.042 0.357 ----- ----- ----- -0.420 RESID 33 (E): 1.930 -0.250 ----- ----- ----- -0.264 RESID 34 (A): 3.016 -0.293 ----- ----- ----- -0.085 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 29 Average Difference: -2.255 +/- 2.259 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 30 Average Difference: 0.096 +/- 0.217 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 29 Average Difference: -0.063 +/- 0.404 ppm