For BMRB entry 19032: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.914 0.109 RESID 2 (C): H 8.318 8.318 7.907 0.411 RESID 3 (L): HA 4.481 4.481 4.608 -0.127 RESID 3 (L): H 8.769 8.769 8.418 0.351 RESID 4 (E): HA 4.263 4.263 4.508 -0.245 RESID 4 (E): H 7.766 7.766 8.301 -0.535 RESID 5 (I): HA 3.338 3.338 3.979 -0.641 RESID 5 (I): H 7.804 7.804 8.403 -0.599 RESID 6 (F): HA 3.754 3.754 3.979 -0.225 RESID 6 (F): H 8.774 8.774 9.007 -0.233 RESID 8 (A): HA 4.900 4.900 4.172 0.728 RESID 8 (A): H 8.493 8.493 8.644 -0.151 RESID 9 (C): HA 4.900 4.900 4.807 0.093 RESID 9 (C): H 8.448 8.448 8.224 0.224 RESID 10 (N): HA 5.231 5.231 5.190 0.041 RESID 10 (N): H 9.168 9.168 7.926 1.242 RESID 11 (P): HA 3.944 3.944 4.397 -0.453 RESID 12 (S): HA 4.508 4.508 4.348 0.160 RESID 12 (S): H 7.916 7.916 7.959 -0.043 RESID 13 (N): HA 4.743 4.743 4.990 -0.247 RESID 13 (N): H 7.724 7.724 7.902 -0.178 RESID 14 (D): HA 4.152 4.152 4.567 -0.415 RESID 14 (D): H 8.834 8.834 8.327 0.507 RESID 15 (Q): HA 4.699 4.699 4.183 0.516 RESID 15 (Q): H 8.151 8.151 8.007 0.144 RESID 16 (C): HA 4.638 4.638 4.356 0.282 RESID 16 (C): H 9.274 9.274 8.087 1.187 RESID 17 (C): HA 4.641 4.641 4.301 0.340 RESID 17 (C): H 9.389 9.389 9.164 0.225 RESID 18 (K): HA 4.322 4.322 4.449 -0.127 RESID 18 (K): H 9.082 9.082 7.924 1.158 RESID 19 (S): HA 4.350 4.350 4.551 -0.201 RESID 19 (S): H 9.115 9.115 8.041 1.074 RESID 20 (S): HA 4.796 4.796 4.631 0.165 RESID 20 (S): H 6.913 6.913 7.623 -0.710 RESID 21 (K): HA 3.965 3.965 4.560 -0.595 RESID 21 (K): H 8.131 8.131 8.167 -0.036 RESID 22 (L): HA 4.970 4.970 5.009 -0.039 RESID 22 (L): H 7.031 7.031 7.903 -0.872 RESID 23 (V): HA 4.354 4.354 4.678 -0.324 RESID 23 (V): H 9.281 9.281 8.700 0.581 RESID 24 (C): HA 4.583 4.583 4.250 0.333 RESID 24 (C): H 9.634 9.634 8.954 0.680 RESID 25 (S): HA 4.431 4.431 4.262 0.169 RESID 25 (S): H 7.868 7.868 8.280 -0.412 RESID 26 (R): HA 3.948 3.948 4.017 -0.069 RESID 26 (R): H 9.077 9.077 8.658 0.419 RESID 27 (K): HA 4.428 4.428 4.009 0.419 RESID 27 (K): H 7.853 7.853 8.409 -0.556 RESID 28 (T): HA 3.923 3.923 3.943 -0.020 RESID 28 (T): H 7.455 7.455 7.346 0.109 RESID 29 (R): HA 3.937 3.937 4.305 -0.368 RESID 29 (R): H 7.417 7.417 7.806 -0.389 RESID 30 (W): HA 5.678 5.678 5.110 0.568 RESID 30 (W): H 7.258 7.258 6.746 0.512 RESID 31 (C): HA 4.900 4.900 4.424 0.476 RESID 31 (C): H 8.686 8.686 8.675 0.011 RESID 32 (A): HA 4.734 4.734 5.140 -0.406 RESID 32 (A): H 9.471 9.471 8.761 0.710 RESID 33 (Y): HA 4.900 4.900 5.082 -0.182 RESID 33 (Y): H 8.264 8.264 8.418 -0.154 RESID 34 (Q): HA 4.394 4.394 4.501 -0.107 RESID 34 (Q): H 8.722 8.722 8.642 0.080 N HA C CA CB H RESID 3 (L): ----- -0.127 ----- ----- ----- 0.351 RESID 4 (E): ----- -0.245 ----- ----- ----- -0.535 RESID 5 (I): ----- -0.641 ----- ----- ----- -0.599 RESID 6 (F): ----- -0.225 ----- ----- ----- -0.233 RESID 8 (A): ----- 0.728 ----- ----- ----- -0.151 RESID 9 (C): ----- 0.093 ----- ----- ----- 0.224 RESID 10 (N): ----- 0.041 ----- ----- ----- 1.242 RESID 11 (P): ----- -0.453 ----- ----- ----- ----- RESID 12 (S): ----- 0.160 ----- ----- ----- -0.043 RESID 13 (N): ----- -0.247 ----- ----- ----- -0.178 RESID 14 (D): ----- -0.415 ----- ----- ----- 0.507 RESID 15 (Q): ----- 0.516 ----- ----- ----- 0.144 RESID 16 (C): ----- 0.282 ----- ----- ----- 1.187 RESID 17 (C): ----- 0.340 ----- ----- ----- 0.225 RESID 18 (K): ----- -0.127 ----- ----- ----- 1.158 RESID 19 (S): ----- -0.201 ----- ----- ----- 1.074 RESID 20 (S): ----- 0.165 ----- ----- ----- -0.710 RESID 21 (K): ----- -0.595 ----- ----- ----- -0.036 RESID 22 (L): ----- -0.039 ----- ----- ----- -0.872 RESID 23 (V): ----- -0.324 ----- ----- ----- 0.581 RESID 24 (C): ----- 0.333 ----- ----- ----- 0.680 RESID 25 (S): ----- 0.169 ----- ----- ----- -0.412 RESID 26 (R): ----- -0.069 ----- ----- ----- 0.419 RESID 27 (K): ----- 0.419 ----- ----- ----- -0.556 RESID 28 (T): ----- -0.020 ----- ----- ----- 0.109 RESID 29 (R): ----- -0.368 ----- ----- ----- -0.389 RESID 30 (W): ----- 0.568 ----- ----- ----- 0.512 RESID 31 (C): ----- 0.476 ----- ----- ----- 0.011 RESID 32 (A): ----- -0.406 ----- ----- ----- 0.710 RESID 33 (Y): ----- -0.182 ----- ----- ----- -0.154 RESID 34 (Q): ----- -0.107 ----- ----- ----- 0.080 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 32 Average Difference: 0.012 +/- 0.349 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: 0.583 ppm Count: 31 Average Difference: -0.153 +/- 0.572 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.780 0.243 RESID 2 (C): H 8.318 8.318 8.357 -0.039 RESID 3 (L): HA 4.481 4.481 4.538 -0.057 RESID 3 (L): H 8.769 8.769 8.350 0.419 RESID 4 (E): HA 4.263 4.263 4.603 -0.340 RESID 4 (E): H 7.766 7.766 8.358 -0.592 RESID 5 (I): HA 3.338 3.338 3.991 -0.653 RESID 5 (I): H 7.804 7.804 8.517 -0.713 RESID 6 (F): HA 3.754 3.754 4.064 -0.310 RESID 6 (F): H 8.774 8.774 9.076 -0.302 RESID 8 (A): HA 4.900 4.900 4.217 0.683 RESID 8 (A): H 8.493 8.493 8.637 -0.144 RESID 9 (C): HA 4.900 4.900 4.729 0.171 RESID 9 (C): H 8.448 8.448 8.191 0.257 RESID 10 (N): HA 5.231 5.231 5.148 0.083 RESID 10 (N): H 9.168 9.168 8.176 0.992 RESID 11 (P): HA 3.944 3.944 4.455 -0.511 RESID 12 (S): HA 4.508 4.508 4.484 0.024 RESID 12 (S): H 7.916 7.916 8.111 -0.195 RESID 13 (N): HA 4.743 4.743 4.869 -0.126 RESID 13 (N): H 7.724 7.724 7.945 -0.221 RESID 14 (D): HA 4.152 4.152 4.592 -0.440 RESID 14 (D): H 8.834 8.834 8.510 0.324 RESID 15 (Q): HA 4.699 4.699 4.280 0.419 RESID 15 (Q): H 8.151 8.151 7.891 0.260 RESID 16 (C): HA 4.638 4.638 4.297 0.341 RESID 16 (C): H 9.274 9.274 8.007 1.267 RESID 17 (C): HA 4.641 4.641 4.281 0.360 RESID 17 (C): H 9.389 9.389 9.167 0.222 RESID 18 (K): HA 4.322 4.322 4.500 -0.178 RESID 18 (K): H 9.082 9.082 8.031 1.051 RESID 19 (S): HA 4.350 4.350 4.523 -0.173 RESID 19 (S): H 9.115 9.115 8.149 0.966 RESID 20 (S): HA 4.796 4.796 4.549 0.247 RESID 20 (S): H 6.913 6.913 7.693 -0.780 RESID 21 (K): HA 3.965 3.965 4.526 -0.561 RESID 21 (K): H 8.131 8.131 8.093 0.038 RESID 22 (L): HA 4.970 4.970 5.145 -0.175 RESID 22 (L): H 7.031 7.031 8.022 -0.991 RESID 23 (V): HA 4.354 4.354 4.479 -0.125 RESID 23 (V): H 9.281 9.281 8.805 0.476 RESID 24 (C): HA 4.583 4.583 4.250 0.333 RESID 24 (C): H 9.634 9.634 8.957 0.677 RESID 25 (S): HA 4.431 4.431 4.289 0.142 RESID 25 (S): H 7.868 7.868 8.275 -0.407 RESID 26 (R): HA 3.948 3.948 4.135 -0.187 RESID 26 (R): H 9.077 9.077 8.668 0.409 RESID 27 (K): HA 4.428 4.428 4.113 0.315 RESID 27 (K): H 7.853 7.853 8.274 -0.421 RESID 28 (T): HA 3.923 3.923 3.947 -0.024 RESID 28 (T): H 7.455 7.455 7.424 0.031 RESID 29 (R): HA 3.937 3.937 4.308 -0.371 RESID 29 (R): H 7.417 7.417 7.913 -0.496 RESID 30 (W): HA 5.678 5.678 5.179 0.499 RESID 30 (W): H 7.258 7.258 6.744 0.514 RESID 31 (C): HA 4.900 4.900 4.419 0.481 RESID 31 (C): H 8.686 8.686 8.675 0.011 RESID 32 (A): HA 4.734 4.734 5.033 -0.299 RESID 32 (A): H 9.471 9.471 8.532 0.939 RESID 33 (Y): HA 4.900 4.900 5.361 -0.461 RESID 33 (Y): H 8.264 8.264 7.760 0.504 RESID 34 (Q): HA 4.394 4.394 4.031 0.363 RESID 34 (Q): H 8.722 8.722 7.708 1.014 N HA C CA CB H RESID 3 (L): ----- -0.057 ----- ----- ----- 0.419 RESID 4 (E): ----- -0.340 ----- ----- ----- -0.592 RESID 5 (I): ----- -0.653 ----- ----- ----- -0.713 RESID 6 (F): ----- -0.310 ----- ----- ----- -0.302 RESID 8 (A): ----- 0.683 ----- ----- ----- -0.144 RESID 9 (C): ----- 0.171 ----- ----- ----- 0.257 RESID 10 (N): ----- 0.083 ----- ----- ----- 0.992 RESID 11 (P): ----- -0.511 ----- ----- ----- ----- RESID 12 (S): ----- 0.024 ----- ----- ----- -0.195 RESID 13 (N): ----- -0.126 ----- ----- ----- -0.221 RESID 14 (D): ----- -0.440 ----- ----- ----- 0.324 RESID 15 (Q): ----- 0.419 ----- ----- ----- 0.260 RESID 16 (C): ----- 0.341 ----- ----- ----- 1.267 RESID 17 (C): ----- 0.360 ----- ----- ----- 0.222 RESID 18 (K): ----- -0.178 ----- ----- ----- 1.051 RESID 19 (S): ----- -0.173 ----- ----- ----- 0.966 RESID 20 (S): ----- 0.247 ----- ----- ----- -0.780 RESID 21 (K): ----- -0.561 ----- ----- ----- 0.038 RESID 22 (L): ----- -0.175 ----- ----- ----- -0.991 RESID 23 (V): ----- -0.125 ----- ----- ----- 0.476 RESID 24 (C): ----- 0.333 ----- ----- ----- 0.677 RESID 25 (S): ----- 0.142 ----- ----- ----- -0.407 RESID 26 (R): ----- -0.187 ----- ----- ----- 0.409 RESID 27 (K): ----- 0.315 ----- ----- ----- -0.421 RESID 28 (T): ----- -0.024 ----- ----- ----- 0.031 RESID 29 (R): ----- -0.371 ----- ----- ----- -0.496 RESID 30 (W): ----- 0.499 ----- ----- ----- 0.514 RESID 31 (C): ----- 0.481 ----- ----- ----- 0.011 RESID 32 (A): ----- -0.299 ----- ----- ----- 0.939 RESID 33 (Y): ----- -0.461 ----- ----- ----- 0.504 RESID 34 (Q): ----- 0.363 ----- ----- ----- 1.014 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 32 Average Difference: 0.009 +/- 0.354 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: 0.612 ppm Count: 31 Average Difference: -0.164 +/- 0.599 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.855 0.168 RESID 2 (C): H 8.318 8.318 7.888 0.430 RESID 3 (L): HA 4.481 4.481 4.554 -0.073 RESID 3 (L): H 8.769 8.769 8.355 0.414 RESID 4 (E): HA 4.263 4.263 4.544 -0.281 RESID 4 (E): H 7.766 7.766 8.325 -0.559 RESID 5 (I): HA 3.338 3.338 4.048 -0.710 RESID 5 (I): H 7.804 7.804 8.341 -0.537 RESID 6 (F): HA 3.754 3.754 4.025 -0.271 RESID 6 (F): H 8.774 8.774 8.807 -0.033 RESID 8 (A): HA 4.900 4.900 4.146 0.754 RESID 8 (A): H 8.493 8.493 8.643 -0.150 RESID 9 (C): HA 4.900 4.900 4.627 0.273 RESID 9 (C): H 8.448 8.448 8.243 0.205 RESID 10 (N): HA 5.231 5.231 5.140 0.091 RESID 10 (N): H 9.168 9.168 8.372 0.796 RESID 11 (P): HA 3.944 3.944 4.467 -0.523 RESID 12 (S): HA 4.508 4.508 4.438 0.070 RESID 12 (S): H 7.916 7.916 8.064 -0.148 RESID 13 (N): HA 4.743 4.743 4.945 -0.202 RESID 13 (N): H 7.724 7.724 7.576 0.148 RESID 14 (D): HA 4.152 4.152 4.590 -0.438 RESID 14 (D): H 8.834 8.834 8.523 0.311 RESID 15 (Q): HA 4.699 4.699 4.448 0.251 RESID 15 (Q): H 8.151 8.151 8.125 0.026 RESID 16 (C): HA 4.638 4.638 4.265 0.373 RESID 16 (C): H 9.274 9.274 8.246 1.028 RESID 17 (C): HA 4.641 4.641 4.291 0.350 RESID 17 (C): H 9.389 9.389 9.162 0.227 RESID 18 (K): HA 4.322 4.322 4.577 -0.255 RESID 18 (K): H 9.082 9.082 7.949 1.133 RESID 19 (S): HA 4.350 4.350 4.576 -0.226 RESID 19 (S): H 9.115 9.115 8.005 1.110 RESID 20 (S): HA 4.796 4.796 4.589 0.207 RESID 20 (S): H 6.913 6.913 7.644 -0.731 RESID 21 (K): HA 3.965 3.965 4.578 -0.613 RESID 21 (K): H 8.131 8.131 8.109 0.022 RESID 22 (L): HA 4.970 4.970 5.066 -0.096 RESID 22 (L): H 7.031 7.031 8.163 -1.132 RESID 23 (V): HA 4.354 4.354 4.437 -0.083 RESID 23 (V): H 9.281 9.281 8.939 0.342 RESID 24 (C): HA 4.583 4.583 4.210 0.373 RESID 24 (C): H 9.634 9.634 8.994 0.640 RESID 25 (S): HA 4.431 4.431 4.249 0.182 RESID 25 (S): H 7.868 7.868 8.184 -0.316 RESID 26 (R): HA 3.948 3.948 4.217 -0.269 RESID 26 (R): H 9.077 9.077 8.632 0.445 RESID 27 (K): HA 4.428 4.428 4.081 0.347 RESID 27 (K): H 7.853 7.853 8.529 -0.676 RESID 28 (T): HA 3.923 3.923 4.021 -0.098 RESID 28 (T): H 7.455 7.455 7.215 0.240 RESID 29 (R): HA 3.937 3.937 4.279 -0.342 RESID 29 (R): H 7.417 7.417 7.926 -0.509 RESID 30 (W): HA 5.678 5.678 5.173 0.505 RESID 30 (W): H 7.258 7.258 6.422 0.836 RESID 31 (C): HA 4.900 4.900 4.405 0.495 RESID 31 (C): H 8.686 8.686 8.646 0.040 RESID 32 (A): HA 4.734 4.734 4.928 -0.194 RESID 32 (A): H 9.471 9.471 8.707 0.764 RESID 33 (Y): HA 4.900 4.900 5.787 -0.887 RESID 33 (Y): H 8.264 8.264 7.729 0.535 RESID 34 (Q): HA 4.394 4.394 4.760 -0.366 RESID 34 (Q): H 8.722 8.722 8.605 0.117 N HA C CA CB H RESID 3 (L): ----- -0.073 ----- ----- ----- 0.414 RESID 4 (E): ----- -0.281 ----- ----- ----- -0.559 RESID 5 (I): ----- -0.710 ----- ----- ----- -0.537 RESID 6 (F): ----- -0.271 ----- ----- ----- -0.033 RESID 8 (A): ----- 0.754 ----- ----- ----- -0.150 RESID 9 (C): ----- 0.273 ----- ----- ----- 0.205 RESID 10 (N): ----- 0.091 ----- ----- ----- 0.796 RESID 11 (P): ----- -0.523 ----- ----- ----- ----- RESID 12 (S): ----- 0.070 ----- ----- ----- -0.148 RESID 13 (N): ----- -0.202 ----- ----- ----- 0.148 RESID 14 (D): ----- -0.438 ----- ----- ----- 0.311 RESID 15 (Q): ----- 0.251 ----- ----- ----- 0.026 RESID 16 (C): ----- 0.373 ----- ----- ----- 1.028 RESID 17 (C): ----- 0.350 ----- ----- ----- 0.227 RESID 18 (K): ----- -0.255 ----- ----- ----- 1.133 RESID 19 (S): ----- -0.226 ----- ----- ----- 1.110 RESID 20 (S): ----- 0.207 ----- ----- ----- -0.731 RESID 21 (K): ----- -0.613 ----- ----- ----- 0.022 RESID 22 (L): ----- -0.096 ----- ----- ----- -1.132 RESID 23 (V): ----- -0.083 ----- ----- ----- 0.342 RESID 24 (C): ----- 0.373 ----- ----- ----- 0.640 RESID 25 (S): ----- 0.182 ----- ----- ----- -0.316 RESID 26 (R): ----- -0.269 ----- ----- ----- 0.445 RESID 27 (K): ----- 0.347 ----- ----- ----- -0.676 RESID 28 (T): ----- -0.098 ----- ----- ----- 0.240 RESID 29 (R): ----- -0.342 ----- ----- ----- -0.509 RESID 30 (W): ----- 0.505 ----- ----- ----- 0.836 RESID 31 (C): ----- 0.495 ----- ----- ----- 0.040 RESID 32 (A): ----- -0.194 ----- ----- ----- 0.764 RESID 33 (Y): ----- -0.887 ----- ----- ----- 0.535 RESID 34 (Q): ----- -0.366 ----- ----- ----- 0.117 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 32 Average Difference: 0.047 +/- 0.386 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: 0.580 ppm Count: 31 Average Difference: -0.162 +/- 0.566 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.740 0.283 RESID 2 (C): H 8.318 8.318 8.417 -0.099 RESID 3 (L): HA 4.481 4.481 4.554 -0.073 RESID 3 (L): H 8.769 8.769 8.490 0.279 RESID 4 (E): HA 4.263 4.263 4.490 -0.227 RESID 4 (E): H 7.766 7.766 8.270 -0.504 RESID 5 (I): HA 3.338 3.338 3.885 -0.547 RESID 5 (I): H 7.804 7.804 8.425 -0.621 RESID 6 (F): HA 3.754 3.754 3.892 -0.138 RESID 6 (F): H 8.774 8.774 8.883 -0.109 RESID 8 (A): HA 4.900 4.900 4.314 0.586 RESID 8 (A): H 8.493 8.493 8.677 -0.184 RESID 9 (C): HA 4.900 4.900 4.631 0.269 RESID 9 (C): H 8.448 8.448 8.150 0.298 RESID 10 (N): HA 5.231 5.231 5.137 0.094 RESID 10 (N): H 9.168 9.168 8.446 0.722 RESID 11 (P): HA 3.944 3.944 4.448 -0.504 RESID 12 (S): HA 4.508 4.508 4.435 0.073 RESID 12 (S): H 7.916 7.916 8.054 -0.138 RESID 13 (N): HA 4.743 4.743 4.913 -0.170 RESID 13 (N): H 7.724 7.724 7.928 -0.204 RESID 14 (D): HA 4.152 4.152 4.499 -0.347 RESID 14 (D): H 8.834 8.834 8.062 0.772 RESID 15 (Q): HA 4.699 4.699 4.388 0.311 RESID 15 (Q): H 8.151 8.151 8.003 0.148 RESID 16 (C): HA 4.638 4.638 4.277 0.361 RESID 16 (C): H 9.274 9.274 8.137 1.137 RESID 17 (C): HA 4.641 4.641 4.271 0.370 RESID 17 (C): H 9.389 9.389 9.142 0.247 RESID 18 (K): HA 4.322 4.322 4.527 -0.205 RESID 18 (K): H 9.082 9.082 7.978 1.104 RESID 19 (S): HA 4.350 4.350 4.614 -0.264 RESID 19 (S): H 9.115 9.115 8.014 1.101 RESID 20 (S): HA 4.796 4.796 4.634 0.162 RESID 20 (S): H 6.913 6.913 7.594 -0.681 RESID 21 (K): HA 3.965 3.965 4.544 -0.579 RESID 21 (K): H 8.131 8.131 8.089 0.042 RESID 22 (L): HA 4.970 4.970 5.056 -0.086 RESID 22 (L): H 7.031 7.031 8.024 -0.993 RESID 23 (V): HA 4.354 4.354 4.665 -0.311 RESID 23 (V): H 9.281 9.281 8.920 0.361 RESID 24 (C): HA 4.583 4.583 4.249 0.334 RESID 24 (C): H 9.634 9.634 8.956 0.678 RESID 25 (S): HA 4.431 4.431 4.313 0.118 RESID 25 (S): H 7.868 7.868 8.286 -0.418 RESID 26 (R): HA 3.948 3.948 4.171 -0.223 RESID 26 (R): H 9.077 9.077 8.631 0.446 RESID 27 (K): HA 4.428 4.428 4.133 0.295 RESID 27 (K): H 7.853 7.853 8.489 -0.636 RESID 28 (T): HA 3.923 3.923 3.959 -0.036 RESID 28 (T): H 7.455 7.455 7.491 -0.036 RESID 29 (R): HA 3.937 3.937 4.296 -0.359 RESID 29 (R): H 7.417 7.417 7.995 -0.578 RESID 30 (W): HA 5.678 5.678 5.174 0.504 RESID 30 (W): H 7.258 7.258 6.702 0.556 RESID 31 (C): HA 4.900 4.900 4.341 0.559 RESID 31 (C): H 8.686 8.686 8.638 0.048 RESID 32 (A): HA 4.734 4.734 4.817 -0.083 RESID 32 (A): H 9.471 9.471 8.738 0.733 RESID 33 (Y): HA 4.900 4.900 4.865 0.035 RESID 33 (Y): H 8.264 8.264 8.184 0.080 RESID 34 (Q): HA 4.394 4.394 4.331 0.063 RESID 34 (Q): H 8.722 8.722 8.368 0.354 N HA C CA CB H RESID 3 (L): ----- -0.073 ----- ----- ----- 0.279 RESID 4 (E): ----- -0.227 ----- ----- ----- -0.504 RESID 5 (I): ----- -0.547 ----- ----- ----- -0.621 RESID 6 (F): ----- -0.138 ----- ----- ----- -0.109 RESID 8 (A): ----- 0.586 ----- ----- ----- -0.184 RESID 9 (C): ----- 0.269 ----- ----- ----- 0.298 RESID 10 (N): ----- 0.094 ----- ----- ----- 0.722 RESID 11 (P): ----- -0.504 ----- ----- ----- ----- RESID 12 (S): ----- 0.073 ----- ----- ----- -0.138 RESID 13 (N): ----- -0.170 ----- ----- ----- -0.204 RESID 14 (D): ----- -0.347 ----- ----- ----- 0.772 RESID 15 (Q): ----- 0.311 ----- ----- ----- 0.148 RESID 16 (C): ----- 0.361 ----- ----- ----- 1.137 RESID 17 (C): ----- 0.370 ----- ----- ----- 0.247 RESID 18 (K): ----- -0.205 ----- ----- ----- 1.104 RESID 19 (S): ----- -0.264 ----- ----- ----- 1.101 RESID 20 (S): ----- 0.162 ----- ----- ----- -0.681 RESID 21 (K): ----- -0.579 ----- ----- ----- 0.042 RESID 22 (L): ----- -0.086 ----- ----- ----- -0.993 RESID 23 (V): ----- -0.311 ----- ----- ----- 0.361 RESID 24 (C): ----- 0.334 ----- ----- ----- 0.678 RESID 25 (S): ----- 0.118 ----- ----- ----- -0.418 RESID 26 (R): ----- -0.223 ----- ----- ----- 0.446 RESID 27 (K): ----- 0.295 ----- ----- ----- -0.636 RESID 28 (T): ----- -0.036 ----- ----- ----- -0.036 RESID 29 (R): ----- -0.359 ----- ----- ----- -0.578 RESID 30 (W): ----- 0.504 ----- ----- ----- 0.556 RESID 31 (C): ----- 0.559 ----- ----- ----- 0.048 RESID 32 (A): ----- -0.083 ----- ----- ----- 0.733 RESID 33 (Y): ----- 0.035 ----- ----- ----- 0.080 RESID 34 (Q): ----- 0.063 ----- ----- ----- 0.354 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 32 Average Difference: -0.008 +/- 0.321 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: 0.568 ppm Count: 31 Average Difference: -0.126 +/- 0.563 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.758 0.265 RESID 2 (C): H 8.318 8.318 8.731 -0.413 RESID 3 (L): HA 4.481 4.481 4.481 0.000 RESID 3 (L): H 8.769 8.769 8.679 0.090 RESID 4 (E): HA 4.263 4.263 4.623 -0.360 RESID 4 (E): H 7.766 7.766 8.304 -0.538 RESID 5 (I): HA 3.338 3.338 3.859 -0.521 RESID 5 (I): H 7.804 7.804 8.503 -0.699 RESID 6 (F): HA 3.754 3.754 3.998 -0.244 RESID 6 (F): H 8.774 8.774 8.785 -0.011 RESID 8 (A): HA 4.900 4.900 4.215 0.685 RESID 8 (A): H 8.493 8.493 8.636 -0.143 RESID 9 (C): HA 4.900 4.900 4.761 0.139 RESID 9 (C): H 8.448 8.448 8.246 0.202 RESID 10 (N): HA 5.231 5.231 5.196 0.035 RESID 10 (N): H 9.168 9.168 8.093 1.075 RESID 11 (P): HA 3.944 3.944 4.434 -0.490 RESID 12 (S): HA 4.508 4.508 4.351 0.157 RESID 12 (S): H 7.916 7.916 8.247 -0.331 RESID 13 (N): HA 4.743 4.743 4.937 -0.194 RESID 13 (N): H 7.724 7.724 8.038 -0.314 RESID 14 (D): HA 4.152 4.152 4.608 -0.456 RESID 14 (D): H 8.834 8.834 8.363 0.471 RESID 15 (Q): HA 4.699 4.699 4.306 0.393 RESID 15 (Q): H 8.151 8.151 8.066 0.085 RESID 16 (C): HA 4.638 4.638 4.356 0.282 RESID 16 (C): H 9.274 9.274 8.098 1.177 RESID 17 (C): HA 4.641 4.641 4.339 0.302 RESID 17 (C): H 9.389 9.389 9.086 0.303 RESID 18 (K): HA 4.322 4.322 4.485 -0.163 RESID 18 (K): H 9.082 9.082 8.088 0.995 RESID 19 (S): HA 4.350 4.350 4.499 -0.149 RESID 19 (S): H 9.115 9.115 8.317 0.798 RESID 20 (S): HA 4.796 4.796 4.528 0.268 RESID 20 (S): H 6.913 6.913 7.678 -0.765 RESID 21 (K): HA 3.965 3.965 4.498 -0.533 RESID 21 (K): H 8.131 8.131 8.052 0.079 RESID 22 (L): HA 4.970 4.970 5.083 -0.113 RESID 22 (L): H 7.031 7.031 8.277 -1.246 RESID 23 (V): HA 4.354 4.354 4.430 -0.076 RESID 23 (V): H 9.281 9.281 8.901 0.380 RESID 24 (C): HA 4.583 4.583 4.213 0.370 RESID 24 (C): H 9.634 9.634 9.022 0.612 RESID 25 (S): HA 4.431 4.431 4.217 0.214 RESID 25 (S): H 7.868 7.868 8.156 -0.288 RESID 26 (R): HA 3.948 3.948 4.277 -0.329 RESID 26 (R): H 9.077 9.077 8.589 0.488 RESID 27 (K): HA 4.428 4.428 4.115 0.313 RESID 27 (K): H 7.853 7.853 8.422 -0.569 RESID 28 (T): HA 3.923 3.923 3.993 -0.070 RESID 28 (T): H 7.455 7.455 7.106 0.349 RESID 29 (R): HA 3.937 3.937 4.280 -0.343 RESID 29 (R): H 7.417 7.417 7.942 -0.525 RESID 30 (W): HA 5.678 5.678 5.272 0.406 RESID 30 (W): H 7.258 7.258 6.838 0.420 RESID 31 (C): HA 4.900 4.900 4.327 0.573 RESID 31 (C): H 8.686 8.686 8.661 0.025 RESID 32 (A): HA 4.734 4.734 4.718 0.016 RESID 32 (A): H 9.471 9.471 8.526 0.945 RESID 33 (Y): HA 4.900 4.900 5.325 -0.425 RESID 33 (Y): H 8.264 8.264 7.729 0.535 RESID 34 (Q): HA 4.394 4.394 4.366 0.028 RESID 34 (Q): H 8.722 8.722 7.788 0.934 N HA C CA CB H RESID 3 (L): ----- 0.000 ----- ----- ----- 0.090 RESID 4 (E): ----- -0.360 ----- ----- ----- -0.538 RESID 5 (I): ----- -0.521 ----- ----- ----- -0.699 RESID 6 (F): ----- -0.244 ----- ----- ----- -0.011 RESID 8 (A): ----- 0.685 ----- ----- ----- -0.143 RESID 9 (C): ----- 0.139 ----- ----- ----- 0.202 RESID 10 (N): ----- 0.035 ----- ----- ----- 1.075 RESID 11 (P): ----- -0.490 ----- ----- ----- ----- RESID 12 (S): ----- 0.157 ----- ----- ----- -0.331 RESID 13 (N): ----- -0.194 ----- ----- ----- -0.314 RESID 14 (D): ----- -0.456 ----- ----- ----- 0.471 RESID 15 (Q): ----- 0.393 ----- ----- ----- 0.085 RESID 16 (C): ----- 0.282 ----- ----- ----- 1.177 RESID 17 (C): ----- 0.302 ----- ----- ----- 0.303 RESID 18 (K): ----- -0.163 ----- ----- ----- 0.995 RESID 19 (S): ----- -0.149 ----- ----- ----- 0.798 RESID 20 (S): ----- 0.268 ----- ----- ----- -0.765 RESID 21 (K): ----- -0.533 ----- ----- ----- 0.079 RESID 22 (L): ----- -0.113 ----- ----- ----- -1.246 RESID 23 (V): ----- -0.076 ----- ----- ----- 0.380 RESID 24 (C): ----- 0.370 ----- ----- ----- 0.612 RESID 25 (S): ----- 0.214 ----- ----- ----- -0.288 RESID 26 (R): ----- -0.329 ----- ----- ----- 0.488 RESID 27 (K): ----- 0.313 ----- ----- ----- -0.569 RESID 28 (T): ----- -0.070 ----- ----- ----- 0.349 RESID 29 (R): ----- -0.343 ----- ----- ----- -0.525 RESID 30 (W): ----- 0.406 ----- ----- ----- 0.420 RESID 31 (C): ----- 0.573 ----- ----- ----- 0.025 RESID 32 (A): ----- 0.016 ----- ----- ----- 0.945 RESID 33 (Y): ----- -0.425 ----- ----- ----- 0.535 RESID 34 (Q): ----- 0.028 ----- ----- ----- 0.934 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 32 Average Difference: 0.001 +/- 0.334 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: 0.613 ppm Count: 31 Average Difference: -0.133 +/- 0.608 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.890 0.133 RESID 2 (C): H 8.318 8.318 7.696 0.622 RESID 3 (L): HA 4.481 4.481 4.613 -0.132 RESID 3 (L): H 8.769 8.769 8.486 0.283 RESID 4 (E): HA 4.263 4.263 4.567 -0.304 RESID 4 (E): H 7.766 7.766 8.324 -0.558 RESID 5 (I): HA 3.338 3.338 4.025 -0.687 RESID 5 (I): H 7.804 7.804 8.343 -0.539 RESID 6 (F): HA 3.754 3.754 4.011 -0.257 RESID 6 (F): H 8.774 8.774 8.909 -0.135 RESID 8 (A): HA 4.900 4.900 4.211 0.689 RESID 8 (A): H 8.493 8.493 8.633 -0.140 RESID 9 (C): HA 4.900 4.900 4.733 0.167 RESID 9 (C): H 8.448 8.448 8.453 -0.005 RESID 10 (N): HA 5.231 5.231 5.179 0.052 RESID 10 (N): H 9.168 9.168 8.234 0.934 RESID 11 (P): HA 3.944 3.944 4.466 -0.522 RESID 12 (S): HA 4.508 4.508 4.471 0.037 RESID 12 (S): H 7.916 7.916 8.149 -0.233 RESID 13 (N): HA 4.743 4.743 4.940 -0.197 RESID 13 (N): H 7.724 7.724 7.492 0.232 RESID 14 (D): HA 4.152 4.152 4.597 -0.445 RESID 14 (D): H 8.834 8.834 8.503 0.331 RESID 15 (Q): HA 4.699 4.699 4.461 0.238 RESID 15 (Q): H 8.151 8.151 8.212 -0.061 RESID 16 (C): HA 4.638 4.638 4.277 0.361 RESID 16 (C): H 9.274 9.274 8.268 1.006 RESID 17 (C): HA 4.641 4.641 4.318 0.323 RESID 17 (C): H 9.389 9.389 9.202 0.187 RESID 18 (K): HA 4.322 4.322 4.545 -0.223 RESID 18 (K): H 9.082 9.082 7.931 1.151 RESID 19 (S): HA 4.350 4.350 4.540 -0.190 RESID 19 (S): H 9.115 9.115 7.938 1.177 RESID 20 (S): HA 4.796 4.796 4.588 0.208 RESID 20 (S): H 6.913 6.913 7.503 -0.590 RESID 21 (K): HA 3.965 3.965 4.550 -0.585 RESID 21 (K): H 8.131 8.131 7.930 0.201 RESID 22 (L): HA 4.970 4.970 5.089 -0.119 RESID 22 (L): H 7.031 7.031 8.200 -1.169 RESID 23 (V): HA 4.354 4.354 4.465 -0.111 RESID 23 (V): H 9.281 9.281 8.950 0.331 RESID 24 (C): HA 4.583 4.583 4.250 0.333 RESID 24 (C): H 9.634 9.634 8.904 0.730 RESID 25 (S): HA 4.431 4.431 4.332 0.099 RESID 25 (S): H 7.868 7.868 8.271 -0.403 RESID 26 (R): HA 3.948 3.948 4.139 -0.191 RESID 26 (R): H 9.077 9.077 8.554 0.523 RESID 27 (K): HA 4.428 4.428 4.226 0.202 RESID 27 (K): H 7.853 7.853 8.305 -0.452 RESID 28 (T): HA 3.923 3.923 3.998 -0.075 RESID 28 (T): H 7.455 7.455 7.408 0.047 RESID 29 (R): HA 3.937 3.937 4.298 -0.361 RESID 29 (R): H 7.417 7.417 7.952 -0.535 RESID 30 (W): HA 5.678 5.678 5.207 0.471 RESID 30 (W): H 7.258 7.258 6.779 0.479 RESID 31 (C): HA 4.900 4.900 4.380 0.520 RESID 31 (C): H 8.686 8.686 8.632 0.054 RESID 32 (A): HA 4.734 4.734 5.187 -0.453 RESID 32 (A): H 9.471 9.471 8.942 0.529 RESID 33 (Y): HA 4.900 4.900 5.586 -0.686 RESID 33 (Y): H 8.264 8.264 7.958 0.306 RESID 34 (Q): HA 4.394 4.394 4.273 0.121 RESID 34 (Q): H 8.722 8.722 9.008 -0.286 N HA C CA CB H RESID 3 (L): ----- -0.132 ----- ----- ----- 0.283 RESID 4 (E): ----- -0.304 ----- ----- ----- -0.558 RESID 5 (I): ----- -0.687 ----- ----- ----- -0.539 RESID 6 (F): ----- -0.257 ----- ----- ----- -0.135 RESID 8 (A): ----- 0.689 ----- ----- ----- -0.140 RESID 9 (C): ----- 0.167 ----- ----- ----- -0.005 RESID 10 (N): ----- 0.052 ----- ----- ----- 0.934 RESID 11 (P): ----- -0.522 ----- ----- ----- ----- RESID 12 (S): ----- 0.037 ----- ----- ----- -0.233 RESID 13 (N): ----- -0.197 ----- ----- ----- 0.232 RESID 14 (D): ----- -0.445 ----- ----- ----- 0.331 RESID 15 (Q): ----- 0.238 ----- ----- ----- -0.061 RESID 16 (C): ----- 0.361 ----- ----- ----- 1.006 RESID 17 (C): ----- 0.323 ----- ----- ----- 0.187 RESID 18 (K): ----- -0.223 ----- ----- ----- 1.151 RESID 19 (S): ----- -0.190 ----- ----- ----- 1.177 RESID 20 (S): ----- 0.208 ----- ----- ----- -0.590 RESID 21 (K): ----- -0.585 ----- ----- ----- 0.201 RESID 22 (L): ----- -0.119 ----- ----- ----- -1.169 RESID 23 (V): ----- -0.111 ----- ----- ----- 0.331 RESID 24 (C): ----- 0.333 ----- ----- ----- 0.730 RESID 25 (S): ----- 0.099 ----- ----- ----- -0.403 RESID 26 (R): ----- -0.191 ----- ----- ----- 0.523 RESID 27 (K): ----- 0.202 ----- ----- ----- -0.452 RESID 28 (T): ----- -0.075 ----- ----- ----- 0.047 RESID 29 (R): ----- -0.361 ----- ----- ----- -0.535 RESID 30 (W): ----- 0.471 ----- ----- ----- 0.479 RESID 31 (C): ----- 0.520 ----- ----- ----- 0.054 RESID 32 (A): ----- -0.453 ----- ----- ----- 0.529 RESID 33 (Y): ----- -0.686 ----- ----- ----- 0.306 RESID 34 (Q): ----- 0.121 ----- ----- ----- -0.286 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 32 Average Difference: 0.049 +/- 0.355 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: 0.567 ppm Count: 31 Average Difference: -0.130 +/- 0.561 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.654 0.369 RESID 2 (C): H 8.318 8.318 8.295 0.023 RESID 3 (L): HA 4.481 4.481 4.450 0.031 RESID 3 (L): H 8.769 8.769 8.511 0.258 RESID 4 (E): HA 4.263 4.263 4.653 -0.390 RESID 4 (E): H 7.766 7.766 8.285 -0.519 RESID 5 (I): HA 3.338 3.338 3.945 -0.607 RESID 5 (I): H 7.804 7.804 8.509 -0.705 RESID 6 (F): HA 3.754 3.754 3.900 -0.146 RESID 6 (F): H 8.774 8.774 9.007 -0.233 RESID 8 (A): HA 4.900 4.900 4.184 0.716 RESID 8 (A): H 8.493 8.493 8.643 -0.150 RESID 9 (C): HA 4.900 4.900 4.755 0.145 RESID 9 (C): H 8.448 8.448 8.433 0.015 RESID 10 (N): HA 5.231 5.231 5.161 0.070 RESID 10 (N): H 9.168 9.168 8.161 1.007 RESID 11 (P): HA 3.944 3.944 4.581 -0.637 RESID 12 (S): HA 4.508 4.508 4.344 0.164 RESID 12 (S): H 7.916 7.916 8.320 -0.404 RESID 13 (N): HA 4.743 4.743 4.915 -0.172 RESID 13 (N): H 7.724 7.724 7.767 -0.043 RESID 14 (D): HA 4.152 4.152 4.522 -0.370 RESID 14 (D): H 8.834 8.834 7.979 0.855 RESID 15 (Q): HA 4.699 4.699 4.438 0.261 RESID 15 (Q): H 8.151 8.151 8.077 0.074 RESID 16 (C): HA 4.638 4.638 4.373 0.265 RESID 16 (C): H 9.274 9.274 8.106 1.168 RESID 17 (C): HA 4.641 4.641 4.289 0.352 RESID 17 (C): H 9.389 9.389 9.110 0.280 RESID 18 (K): HA 4.322 4.322 4.693 -0.371 RESID 18 (K): H 9.082 9.082 7.994 1.088 RESID 19 (S): HA 4.350 4.350 4.582 -0.232 RESID 19 (S): H 9.115 9.115 8.272 0.843 RESID 20 (S): HA 4.796 4.796 4.587 0.209 RESID 20 (S): H 6.913 6.913 7.735 -0.822 RESID 21 (K): HA 3.965 3.965 4.563 -0.598 RESID 21 (K): H 8.131 8.131 8.143 -0.012 RESID 22 (L): HA 4.970 4.970 5.156 -0.186 RESID 22 (L): H 7.031 7.031 8.020 -0.989 RESID 23 (V): HA 4.354 4.354 4.533 -0.179 RESID 23 (V): H 9.281 9.281 8.660 0.621 RESID 24 (C): HA 4.583 4.583 4.362 0.221 RESID 24 (C): H 9.634 9.634 8.812 0.822 RESID 25 (S): HA 4.431 4.431 4.313 0.118 RESID 25 (S): H 7.868 7.868 8.307 -0.439 RESID 26 (R): HA 3.948 3.948 4.163 -0.215 RESID 26 (R): H 9.077 9.077 8.697 0.380 RESID 27 (K): HA 4.428 4.428 4.086 0.342 RESID 27 (K): H 7.853 7.853 8.441 -0.588 RESID 28 (T): HA 3.923 3.923 3.939 -0.016 RESID 28 (T): H 7.455 7.455 7.383 0.072 RESID 29 (R): HA 3.937 3.937 4.252 -0.315 RESID 29 (R): H 7.417 7.417 7.931 -0.514 RESID 30 (W): HA 5.678 5.678 5.161 0.517 RESID 30 (W): H 7.258 7.258 6.715 0.543 RESID 31 (C): HA 4.900 4.900 4.553 0.347 RESID 31 (C): H 8.686 8.686 8.664 0.022 RESID 32 (A): HA 4.734 4.734 5.021 -0.287 RESID 32 (A): H 9.471 9.471 8.742 0.729 RESID 33 (Y): HA 4.900 4.900 4.901 -0.001 RESID 33 (Y): H 8.264 8.264 8.127 0.137 RESID 34 (Q): HA 4.394 4.394 4.540 -0.146 RESID 34 (Q): H 8.722 8.722 7.244 1.478 N HA C CA CB H RESID 3 (L): ----- 0.031 ----- ----- ----- 0.258 RESID 4 (E): ----- -0.390 ----- ----- ----- -0.519 RESID 5 (I): ----- -0.607 ----- ----- ----- -0.705 RESID 6 (F): ----- -0.146 ----- ----- ----- -0.233 RESID 8 (A): ----- 0.716 ----- ----- ----- -0.150 RESID 9 (C): ----- 0.145 ----- ----- ----- 0.015 RESID 10 (N): ----- 0.070 ----- ----- ----- 1.007 RESID 11 (P): ----- -0.637 ----- ----- ----- ----- RESID 12 (S): ----- 0.164 ----- ----- ----- -0.404 RESID 13 (N): ----- -0.172 ----- ----- ----- -0.043 RESID 14 (D): ----- -0.370 ----- ----- ----- 0.855 RESID 15 (Q): ----- 0.261 ----- ----- ----- 0.074 RESID 16 (C): ----- 0.265 ----- ----- ----- 1.168 RESID 17 (C): ----- 0.352 ----- ----- ----- 0.280 RESID 18 (K): ----- -0.371 ----- ----- ----- 1.088 RESID 19 (S): ----- -0.232 ----- ----- ----- 0.843 RESID 20 (S): ----- 0.209 ----- ----- ----- -0.822 RESID 21 (K): ----- -0.598 ----- ----- ----- -0.012 RESID 22 (L): ----- -0.186 ----- ----- ----- -0.989 RESID 23 (V): ----- -0.179 ----- ----- ----- 0.621 RESID 24 (C): ----- 0.221 ----- ----- ----- 0.822 RESID 25 (S): ----- 0.118 ----- ----- ----- -0.439 RESID 26 (R): ----- -0.215 ----- ----- ----- 0.380 RESID 27 (K): ----- 0.342 ----- ----- ----- -0.588 RESID 28 (T): ----- -0.016 ----- ----- ----- 0.072 RESID 29 (R): ----- -0.315 ----- ----- ----- -0.514 RESID 30 (W): ----- 0.517 ----- ----- ----- 0.543 RESID 31 (C): ----- 0.347 ----- ----- ----- 0.022 RESID 32 (A): ----- -0.287 ----- ----- ----- 0.729 RESID 33 (Y): ----- -0.001 ----- ----- ----- 0.137 RESID 34 (Q): ----- -0.146 ----- ----- ----- 1.478 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 32 Average Difference: 0.023 +/- 0.338 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: 0.644 ppm Count: 31 Average Difference: -0.161 +/- 0.634 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.899 0.124 RESID 2 (C): H 8.318 8.318 7.907 0.411 RESID 3 (L): HA 4.481 4.481 4.564 -0.083 RESID 3 (L): H 8.769 8.769 8.209 0.560 RESID 4 (E): HA 4.263 4.263 4.566 -0.303 RESID 4 (E): H 7.766 7.766 8.319 -0.553 RESID 5 (I): HA 3.338 3.338 3.974 -0.636 RESID 5 (I): H 7.804 7.804 8.481 -0.677 RESID 6 (F): HA 3.754 3.754 3.967 -0.213 RESID 6 (F): H 8.774 8.774 8.931 -0.157 RESID 8 (A): HA 4.900 4.900 4.289 0.611 RESID 8 (A): H 8.493 8.493 8.648 -0.155 RESID 9 (C): HA 4.900 4.900 4.629 0.271 RESID 9 (C): H 8.448 8.448 8.393 0.055 RESID 10 (N): HA 5.231 5.231 5.149 0.082 RESID 10 (N): H 9.168 9.168 8.181 0.987 RESID 11 (P): HA 3.944 3.944 4.430 -0.486 RESID 12 (S): HA 4.508 4.508 4.424 0.084 RESID 12 (S): H 7.916 7.916 7.910 0.006 RESID 13 (N): HA 4.743 4.743 4.906 -0.163 RESID 13 (N): H 7.724 7.724 7.986 -0.262 RESID 14 (D): HA 4.152 4.152 4.577 -0.425 RESID 14 (D): H 8.834 8.834 8.218 0.616 RESID 15 (Q): HA 4.699 4.699 4.328 0.371 RESID 15 (Q): H 8.151 8.151 8.024 0.127 RESID 16 (C): HA 4.638 4.638 4.268 0.370 RESID 16 (C): H 9.274 9.274 8.172 1.102 RESID 17 (C): HA 4.641 4.641 4.302 0.339 RESID 17 (C): H 9.389 9.389 9.199 0.190 RESID 18 (K): HA 4.322 4.322 4.464 -0.142 RESID 18 (K): H 9.082 9.082 7.888 1.194 RESID 19 (S): HA 4.350 4.350 4.546 -0.196 RESID 19 (S): H 9.115 9.115 8.008 1.107 RESID 20 (S): HA 4.796 4.796 4.621 0.175 RESID 20 (S): H 6.913 6.913 7.633 -0.720 RESID 21 (K): HA 3.965 3.965 4.582 -0.617 RESID 21 (K): H 8.131 8.131 8.074 0.057 RESID 22 (L): HA 4.970 4.970 5.038 -0.068 RESID 22 (L): H 7.031 7.031 8.117 -1.086 RESID 23 (V): HA 4.354 4.354 4.433 -0.079 RESID 23 (V): H 9.281 9.281 8.949 0.332 RESID 24 (C): HA 4.583 4.583 4.224 0.359 RESID 24 (C): H 9.634 9.634 8.971 0.663 RESID 25 (S): HA 4.431 4.431 4.294 0.137 RESID 25 (S): H 7.868 7.868 8.352 -0.484 RESID 26 (R): HA 3.948 3.948 4.169 -0.221 RESID 26 (R): H 9.077 9.077 8.658 0.419 RESID 27 (K): HA 4.428 4.428 4.153 0.275 RESID 27 (K): H 7.853 7.853 8.266 -0.413 RESID 28 (T): HA 3.923 3.923 4.031 -0.108 RESID 28 (T): H 7.455 7.455 7.483 -0.028 RESID 29 (R): HA 3.937 3.937 4.338 -0.401 RESID 29 (R): H 7.417 7.417 7.943 -0.526 RESID 30 (W): HA 5.678 5.678 5.156 0.522 RESID 30 (W): H 7.258 7.258 6.764 0.494 RESID 31 (C): HA 4.900 4.900 4.479 0.421 RESID 31 (C): H 8.686 8.686 8.654 0.032 RESID 32 (A): HA 4.734 4.734 5.189 -0.455 RESID 32 (A): H 9.471 9.471 8.959 0.512 RESID 33 (Y): HA 4.900 4.900 5.587 -0.687 RESID 33 (Y): H 8.264 8.264 8.064 0.200 RESID 34 (Q): HA 4.394 4.394 4.340 0.054 RESID 34 (Q): H 8.722 8.722 9.066 -0.344 N HA C CA CB H RESID 3 (L): ----- -0.083 ----- ----- ----- 0.560 RESID 4 (E): ----- -0.303 ----- ----- ----- -0.553 RESID 5 (I): ----- -0.636 ----- ----- ----- -0.677 RESID 6 (F): ----- -0.213 ----- ----- ----- -0.157 RESID 8 (A): ----- 0.611 ----- ----- ----- -0.155 RESID 9 (C): ----- 0.271 ----- ----- ----- 0.055 RESID 10 (N): ----- 0.082 ----- ----- ----- 0.987 RESID 11 (P): ----- -0.486 ----- ----- ----- ----- RESID 12 (S): ----- 0.084 ----- ----- ----- 0.006 RESID 13 (N): ----- -0.163 ----- ----- ----- -0.262 RESID 14 (D): ----- -0.425 ----- ----- ----- 0.616 RESID 15 (Q): ----- 0.371 ----- ----- ----- 0.127 RESID 16 (C): ----- 0.370 ----- ----- ----- 1.102 RESID 17 (C): ----- 0.339 ----- ----- ----- 0.190 RESID 18 (K): ----- -0.142 ----- ----- ----- 1.194 RESID 19 (S): ----- -0.196 ----- ----- ----- 1.107 RESID 20 (S): ----- 0.175 ----- ----- ----- -0.720 RESID 21 (K): ----- -0.617 ----- ----- ----- 0.057 RESID 22 (L): ----- -0.068 ----- ----- ----- -1.086 RESID 23 (V): ----- -0.079 ----- ----- ----- 0.332 RESID 24 (C): ----- 0.359 ----- ----- ----- 0.663 RESID 25 (S): ----- 0.137 ----- ----- ----- -0.484 RESID 26 (R): ----- -0.221 ----- ----- ----- 0.419 RESID 27 (K): ----- 0.275 ----- ----- ----- -0.413 RESID 28 (T): ----- -0.108 ----- ----- ----- -0.028 RESID 29 (R): ----- -0.401 ----- ----- ----- -0.526 RESID 30 (W): ----- 0.522 ----- ----- ----- 0.494 RESID 31 (C): ----- 0.421 ----- ----- ----- 0.032 RESID 32 (A): ----- -0.455 ----- ----- ----- 0.512 RESID 33 (Y): ----- -0.687 ----- ----- ----- 0.200 RESID 34 (Q): ----- 0.054 ----- ----- ----- -0.344 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 32 Average Difference: 0.034 +/- 0.354 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: 0.580 ppm Count: 31 Average Difference: -0.118 +/- 0.577 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.949 0.074 RESID 2 (C): H 8.318 8.318 8.510 -0.192 RESID 3 (L): HA 4.481 4.481 4.461 0.020 RESID 3 (L): H 8.769 8.769 8.327 0.442 RESID 4 (E): HA 4.263 4.263 4.517 -0.254 RESID 4 (E): H 7.766 7.766 8.497 -0.731 RESID 5 (I): HA 3.338 3.338 3.879 -0.541 RESID 5 (I): H 7.804 7.804 8.450 -0.646 RESID 6 (F): HA 3.754 3.754 3.944 -0.190 RESID 6 (F): H 8.774 8.774 8.708 0.066 RESID 8 (A): HA 4.900 4.900 4.166 0.734 RESID 8 (A): H 8.493 8.493 8.565 -0.072 RESID 9 (C): HA 4.900 4.900 4.653 0.247 RESID 9 (C): H 8.448 8.448 8.138 0.310 RESID 10 (N): HA 5.231 5.231 5.162 0.069 RESID 10 (N): H 9.168 9.168 8.599 0.569 RESID 11 (P): HA 3.944 3.944 4.447 -0.503 RESID 12 (S): HA 4.508 4.508 4.440 0.068 RESID 12 (S): H 7.916 7.916 7.796 0.120 RESID 13 (N): HA 4.743 4.743 4.890 -0.147 RESID 13 (N): H 7.724 7.724 8.022 -0.298 RESID 14 (D): HA 4.152 4.152 4.606 -0.454 RESID 14 (D): H 8.834 8.834 8.361 0.473 RESID 15 (Q): HA 4.699 4.699 4.157 0.542 RESID 15 (Q): H 8.151 8.151 8.109 0.042 RESID 16 (C): HA 4.638 4.638 4.325 0.313 RESID 16 (C): H 9.274 9.274 8.343 0.931 RESID 17 (C): HA 4.641 4.641 4.267 0.374 RESID 17 (C): H 9.389 9.389 8.966 0.423 RESID 18 (K): HA 4.322 4.322 4.596 -0.274 RESID 18 (K): H 9.082 9.082 7.952 1.130 RESID 19 (S): HA 4.350 4.350 4.562 -0.212 RESID 19 (S): H 9.115 9.115 8.139 0.976 RESID 20 (S): HA 4.796 4.796 4.513 0.283 RESID 20 (S): H 6.913 6.913 7.946 -1.032 RESID 21 (K): HA 3.965 3.965 4.520 -0.555 RESID 21 (K): H 8.131 8.131 8.143 -0.012 RESID 22 (L): HA 4.970 4.970 5.258 -0.288 RESID 22 (L): H 7.031 7.031 8.155 -1.124 RESID 23 (V): HA 4.354 4.354 4.537 -0.183 RESID 23 (V): H 9.281 9.281 8.820 0.461 RESID 24 (C): HA 4.583 4.583 4.292 0.291 RESID 24 (C): H 9.634 9.634 8.898 0.736 RESID 25 (S): HA 4.431 4.431 4.199 0.232 RESID 25 (S): H 7.868 7.868 7.989 -0.121 RESID 26 (R): HA 3.948 3.948 4.132 -0.184 RESID 26 (R): H 9.077 9.077 8.648 0.429 RESID 27 (K): HA 4.428 4.428 4.078 0.350 RESID 27 (K): H 7.853 7.853 8.491 -0.638 RESID 28 (T): HA 3.923 3.923 4.099 -0.176 RESID 28 (T): H 7.455 7.455 7.216 0.239 RESID 29 (R): HA 3.937 3.937 4.386 -0.449 RESID 29 (R): H 7.417 7.417 7.931 -0.514 RESID 30 (W): HA 5.678 5.678 5.293 0.385 RESID 30 (W): H 7.258 7.258 6.441 0.817 RESID 31 (C): HA 4.900 4.900 4.513 0.387 RESID 31 (C): H 8.686 8.686 8.642 0.044 RESID 32 (A): HA 4.734 4.734 4.930 -0.196 RESID 32 (A): H 9.471 9.471 8.728 0.743 RESID 33 (Y): HA 4.900 4.900 4.914 -0.014 RESID 33 (Y): H 8.264 8.264 8.620 -0.356 RESID 34 (Q): HA 4.394 4.394 3.860 0.534 RESID 34 (Q): H 8.722 8.722 7.258 1.464 N HA C CA CB H RESID 3 (L): ----- 0.020 ----- ----- ----- 0.442 RESID 4 (E): ----- -0.254 ----- ----- ----- -0.731 RESID 5 (I): ----- -0.541 ----- ----- ----- -0.646 RESID 6 (F): ----- -0.190 ----- ----- ----- 0.066 RESID 8 (A): ----- 0.734 ----- ----- ----- -0.072 RESID 9 (C): ----- 0.247 ----- ----- ----- 0.310 RESID 10 (N): ----- 0.069 ----- ----- ----- 0.569 RESID 11 (P): ----- -0.503 ----- ----- ----- ----- RESID 12 (S): ----- 0.068 ----- ----- ----- 0.120 RESID 13 (N): ----- -0.147 ----- ----- ----- -0.298 RESID 14 (D): ----- -0.454 ----- ----- ----- 0.473 RESID 15 (Q): ----- 0.542 ----- ----- ----- 0.042 RESID 16 (C): ----- 0.313 ----- ----- ----- 0.931 RESID 17 (C): ----- 0.374 ----- ----- ----- 0.423 RESID 18 (K): ----- -0.274 ----- ----- ----- 1.130 RESID 19 (S): ----- -0.212 ----- ----- ----- 0.976 RESID 20 (S): ----- 0.283 ----- ----- ----- -1.032 RESID 21 (K): ----- -0.555 ----- ----- ----- -0.012 RESID 22 (L): ----- -0.288 ----- ----- ----- -1.124 RESID 23 (V): ----- -0.183 ----- ----- ----- 0.461 RESID 24 (C): ----- 0.291 ----- ----- ----- 0.736 RESID 25 (S): ----- 0.232 ----- ----- ----- -0.121 RESID 26 (R): ----- -0.184 ----- ----- ----- 0.429 RESID 27 (K): ----- 0.350 ----- ----- ----- -0.638 RESID 28 (T): ----- -0.176 ----- ----- ----- 0.239 RESID 29 (R): ----- -0.449 ----- ----- ----- -0.514 RESID 30 (W): ----- 0.385 ----- ----- ----- 0.817 RESID 31 (C): ----- 0.387 ----- ----- ----- 0.044 RESID 32 (A): ----- -0.196 ----- ----- ----- 0.743 RESID 33 (Y): ----- -0.014 ----- ----- ----- -0.356 RESID 34 (Q): ----- 0.534 ----- ----- ----- 1.464 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 32 Average Difference: -0.009 +/- 0.350 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: 0.641 ppm Count: 31 Average Difference: -0.151 +/- 0.633 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.894 0.129 RESID 2 (C): H 8.318 8.318 8.037 0.281 RESID 3 (L): HA 4.481 4.481 4.398 0.083 RESID 3 (L): H 8.769 8.769 8.507 0.262 RESID 4 (E): HA 4.263 4.263 4.497 -0.234 RESID 4 (E): H 7.766 7.766 8.271 -0.505 RESID 5 (I): HA 3.338 3.338 4.036 -0.698 RESID 5 (I): H 7.804 7.804 8.346 -0.542 RESID 6 (F): HA 3.754 3.754 4.057 -0.303 RESID 6 (F): H 8.774 8.774 8.881 -0.107 RESID 8 (A): HA 4.900 4.900 4.252 0.648 RESID 8 (A): H 8.493 8.493 8.675 -0.182 RESID 9 (C): HA 4.900 4.900 4.585 0.315 RESID 9 (C): H 8.448 8.448 8.252 0.196 RESID 10 (N): HA 5.231 5.231 5.127 0.104 RESID 10 (N): H 9.168 9.168 8.230 0.938 RESID 11 (P): HA 3.944 3.944 4.641 -0.697 RESID 12 (S): HA 4.508 4.508 4.362 0.146 RESID 12 (S): H 7.916 7.916 7.974 -0.058 RESID 13 (N): HA 4.743 4.743 4.947 -0.204 RESID 13 (N): H 7.724 7.724 7.492 0.232 RESID 14 (D): HA 4.152 4.152 4.594 -0.442 RESID 14 (D): H 8.834 8.834 8.497 0.337 RESID 15 (Q): HA 4.699 4.699 4.497 0.202 RESID 15 (Q): H 8.151 8.151 8.103 0.048 RESID 16 (C): HA 4.638 4.638 4.272 0.366 RESID 16 (C): H 9.274 9.274 8.270 1.004 RESID 17 (C): HA 4.641 4.641 4.322 0.319 RESID 17 (C): H 9.389 9.389 9.203 0.186 RESID 18 (K): HA 4.322 4.322 4.423 -0.101 RESID 18 (K): H 9.082 9.082 7.943 1.139 RESID 19 (S): HA 4.350 4.350 4.530 -0.180 RESID 19 (S): H 9.115 9.115 8.153 0.962 RESID 20 (S): HA 4.796 4.796 4.537 0.259 RESID 20 (S): H 6.913 6.913 7.649 -0.736 RESID 21 (K): HA 3.965 3.965 4.561 -0.596 RESID 21 (K): H 8.131 8.131 8.118 0.013 RESID 22 (L): HA 4.970 4.970 5.078 -0.108 RESID 22 (L): H 7.031 7.031 8.152 -1.121 RESID 23 (V): HA 4.354 4.354 4.517 -0.163 RESID 23 (V): H 9.281 9.281 8.877 0.404 RESID 24 (C): HA 4.583 4.583 4.322 0.261 RESID 24 (C): H 9.634 9.634 8.901 0.733 RESID 25 (S): HA 4.431 4.431 4.298 0.133 RESID 25 (S): H 7.868 7.868 8.372 -0.504 RESID 26 (R): HA 3.948 3.948 4.329 -0.381 RESID 26 (R): H 9.077 9.077 8.615 0.462 RESID 27 (K): HA 4.428 4.428 4.297 0.131 RESID 27 (K): H 7.853 7.853 8.072 -0.219 RESID 28 (T): HA 3.923 3.923 4.120 -0.197 RESID 28 (T): H 7.455 7.455 7.235 0.220 RESID 29 (R): HA 3.937 3.937 4.234 -0.297 RESID 29 (R): H 7.417 7.417 8.015 -0.598 RESID 30 (W): HA 5.678 5.678 5.148 0.530 RESID 30 (W): H 7.258 7.258 6.386 0.872 RESID 31 (C): HA 4.900 4.900 4.470 0.430 RESID 31 (C): H 8.686 8.686 8.626 0.060 RESID 32 (A): HA 4.734 4.734 5.216 -0.482 RESID 32 (A): H 9.471 9.471 8.966 0.505 RESID 33 (Y): HA 4.900 4.900 5.558 -0.658 RESID 33 (Y): H 8.264 8.264 7.902 0.362 RESID 34 (Q): HA 4.394 4.394 4.177 0.217 RESID 34 (Q): H 8.722 8.722 8.727 -0.005 N HA C CA CB H RESID 3 (L): ----- 0.083 ----- ----- ----- 0.262 RESID 4 (E): ----- -0.234 ----- ----- ----- -0.505 RESID 5 (I): ----- -0.698 ----- ----- ----- -0.542 RESID 6 (F): ----- -0.303 ----- ----- ----- -0.107 RESID 8 (A): ----- 0.648 ----- ----- ----- -0.182 RESID 9 (C): ----- 0.315 ----- ----- ----- 0.196 RESID 10 (N): ----- 0.104 ----- ----- ----- 0.938 RESID 11 (P): ----- -0.697 ----- ----- ----- ----- RESID 12 (S): ----- 0.146 ----- ----- ----- -0.058 RESID 13 (N): ----- -0.204 ----- ----- ----- 0.232 RESID 14 (D): ----- -0.442 ----- ----- ----- 0.337 RESID 15 (Q): ----- 0.202 ----- ----- ----- 0.048 RESID 16 (C): ----- 0.366 ----- ----- ----- 1.004 RESID 17 (C): ----- 0.319 ----- ----- ----- 0.186 RESID 18 (K): ----- -0.101 ----- ----- ----- 1.139 RESID 19 (S): ----- -0.180 ----- ----- ----- 0.962 RESID 20 (S): ----- 0.259 ----- ----- ----- -0.736 RESID 21 (K): ----- -0.596 ----- ----- ----- 0.013 RESID 22 (L): ----- -0.108 ----- ----- ----- -1.121 RESID 23 (V): ----- -0.163 ----- ----- ----- 0.404 RESID 24 (C): ----- 0.261 ----- ----- ----- 0.733 RESID 25 (S): ----- 0.133 ----- ----- ----- -0.504 RESID 26 (R): ----- -0.381 ----- ----- ----- 0.462 RESID 27 (K): ----- 0.131 ----- ----- ----- -0.219 RESID 28 (T): ----- -0.197 ----- ----- ----- 0.220 RESID 29 (R): ----- -0.297 ----- ----- ----- -0.598 RESID 30 (W): ----- 0.530 ----- ----- ----- 0.872 RESID 31 (C): ----- 0.430 ----- ----- ----- 0.060 RESID 32 (A): ----- -0.482 ----- ----- ----- 0.505 RESID 33 (Y): ----- -0.658 ----- ----- ----- 0.362 RESID 34 (Q): ----- 0.217 ----- ----- ----- -0.005 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 32 Average Difference: 0.046 +/- 0.368 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: 0.558 ppm Count: 31 Average Difference: -0.150 +/- 0.547 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.888 0.135 RESID 2 (C): H 8.318 8.318 8.437 -0.119 RESID 3 (L): HA 4.481 4.481 4.477 0.004 RESID 3 (L): H 8.769 8.769 8.383 0.386 RESID 4 (E): HA 4.263 4.263 4.536 -0.273 RESID 4 (E): H 7.766 7.766 8.289 -0.523 RESID 5 (I): HA 3.338 3.338 3.917 -0.579 RESID 5 (I): H 7.804 7.804 8.438 -0.634 RESID 6 (F): HA 3.754 3.754 3.837 -0.083 RESID 6 (F): H 8.774 8.774 9.033 -0.259 RESID 8 (A): HA 4.900 4.900 4.114 0.786 RESID 8 (A): H 8.493 8.493 8.523 -0.030 RESID 9 (C): HA 4.900 4.900 4.670 0.230 RESID 9 (C): H 8.448 8.448 8.157 0.291 RESID 10 (N): HA 5.231 5.231 5.075 0.156 RESID 10 (N): H 9.168 9.168 8.316 0.852 RESID 11 (P): HA 3.944 3.944 4.383 -0.439 RESID 12 (S): HA 4.508 4.508 4.450 0.058 RESID 12 (S): H 7.916 7.916 8.011 -0.095 RESID 13 (N): HA 4.743 4.743 4.950 -0.207 RESID 13 (N): H 7.724 7.724 8.030 -0.306 RESID 14 (D): HA 4.152 4.152 4.624 -0.472 RESID 14 (D): H 8.834 8.834 7.909 0.925 RESID 15 (Q): HA 4.699 4.699 4.154 0.545 RESID 15 (Q): H 8.151 8.151 8.103 0.048 RESID 16 (C): HA 4.638 4.638 4.343 0.295 RESID 16 (C): H 9.274 9.274 7.891 1.383 RESID 17 (C): HA 4.641 4.641 4.314 0.327 RESID 17 (C): H 9.389 9.389 9.182 0.207 RESID 18 (K): HA 4.322 4.322 4.516 -0.194 RESID 18 (K): H 9.082 9.082 8.185 0.897 RESID 19 (S): HA 4.350 4.350 4.509 -0.159 RESID 19 (S): H 9.115 9.115 8.195 0.920 RESID 20 (S): HA 4.796 4.796 4.584 0.212 RESID 20 (S): H 6.913 6.913 7.646 -0.733 RESID 21 (K): HA 3.965 3.965 4.564 -0.599 RESID 21 (K): H 8.131 8.131 8.122 0.009 RESID 22 (L): HA 4.970 4.970 5.132 -0.162 RESID 22 (L): H 7.031 7.031 8.007 -0.976 RESID 23 (V): HA 4.354 4.354 4.516 -0.162 RESID 23 (V): H 9.281 9.281 8.907 0.374 RESID 24 (C): HA 4.583 4.583 4.291 0.292 RESID 24 (C): H 9.634 9.634 8.856 0.778 RESID 25 (S): HA 4.431 4.431 4.214 0.217 RESID 25 (S): H 7.868 7.868 8.156 -0.288 RESID 26 (R): HA 3.948 3.948 4.206 -0.258 RESID 26 (R): H 9.077 9.077 8.708 0.369 RESID 27 (K): HA 4.428 4.428 4.073 0.355 RESID 27 (K): H 7.853 7.853 8.445 -0.592 RESID 28 (T): HA 3.923 3.923 4.019 -0.096 RESID 28 (T): H 7.455 7.455 7.206 0.249 RESID 29 (R): HA 3.937 3.937 4.334 -0.397 RESID 29 (R): H 7.417 7.417 7.908 -0.491 RESID 30 (W): HA 5.678 5.678 5.164 0.514 RESID 30 (W): H 7.258 7.258 6.690 0.568 RESID 31 (C): HA 4.900 4.900 4.459 0.441 RESID 31 (C): H 8.686 8.686 8.627 0.059 RESID 32 (A): HA 4.734 4.734 5.054 -0.320 RESID 32 (A): H 9.471 9.471 8.803 0.668 RESID 33 (Y): HA 4.900 4.900 5.650 -0.750 RESID 33 (Y): H 8.264 8.264 8.002 0.262 RESID 34 (Q): HA 4.394 4.394 4.034 0.360 RESID 34 (Q): H 8.722 8.722 9.047 -0.325 N HA C CA CB H RESID 3 (L): ----- 0.004 ----- ----- ----- 0.386 RESID 4 (E): ----- -0.273 ----- ----- ----- -0.523 RESID 5 (I): ----- -0.579 ----- ----- ----- -0.634 RESID 6 (F): ----- -0.083 ----- ----- ----- -0.259 RESID 8 (A): ----- 0.786 ----- ----- ----- -0.030 RESID 9 (C): ----- 0.230 ----- ----- ----- 0.291 RESID 10 (N): ----- 0.156 ----- ----- ----- 0.852 RESID 11 (P): ----- -0.439 ----- ----- ----- ----- RESID 12 (S): ----- 0.058 ----- ----- ----- -0.095 RESID 13 (N): ----- -0.207 ----- ----- ----- -0.306 RESID 14 (D): ----- -0.472 ----- ----- ----- 0.925 RESID 15 (Q): ----- 0.545 ----- ----- ----- 0.048 RESID 16 (C): ----- 0.295 ----- ----- ----- 1.383 RESID 17 (C): ----- 0.327 ----- ----- ----- 0.207 RESID 18 (K): ----- -0.194 ----- ----- ----- 0.897 RESID 19 (S): ----- -0.159 ----- ----- ----- 0.920 RESID 20 (S): ----- 0.212 ----- ----- ----- -0.733 RESID 21 (K): ----- -0.599 ----- ----- ----- 0.009 RESID 22 (L): ----- -0.162 ----- ----- ----- -0.976 RESID 23 (V): ----- -0.162 ----- ----- ----- 0.374 RESID 24 (C): ----- 0.292 ----- ----- ----- 0.778 RESID 25 (S): ----- 0.217 ----- ----- ----- -0.288 RESID 26 (R): ----- -0.258 ----- ----- ----- 0.369 RESID 27 (K): ----- 0.355 ----- ----- ----- -0.592 RESID 28 (T): ----- -0.096 ----- ----- ----- 0.249 RESID 29 (R): ----- -0.397 ----- ----- ----- -0.491 RESID 30 (W): ----- 0.514 ----- ----- ----- 0.568 RESID 31 (C): ----- 0.441 ----- ----- ----- 0.059 RESID 32 (A): ----- -0.320 ----- ----- ----- 0.668 RESID 33 (Y): ----- -0.750 ----- ----- ----- 0.262 RESID 34 (Q): ----- 0.360 ----- ----- ----- -0.325 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 32 Average Difference: 0.007 +/- 0.374 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: 0.578 ppm Count: 31 Average Difference: -0.125 +/- 0.573 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.689 0.334 RESID 2 (C): H 8.318 8.318 8.061 0.257 RESID 3 (L): HA 4.481 4.481 4.481 -0.000 RESID 3 (L): H 8.769 8.769 8.615 0.154 RESID 4 (E): HA 4.263 4.263 4.578 -0.315 RESID 4 (E): H 7.766 7.766 8.277 -0.511 RESID 5 (I): HA 3.338 3.338 3.942 -0.604 RESID 5 (I): H 7.804 7.804 8.398 -0.594 RESID 6 (F): HA 3.754 3.754 3.973 -0.219 RESID 6 (F): H 8.774 8.774 9.063 -0.289 RESID 8 (A): HA 4.900 4.900 4.099 0.801 RESID 8 (A): H 8.493 8.493 8.589 -0.096 RESID 9 (C): HA 4.900 4.900 4.781 0.119 RESID 9 (C): H 8.448 8.448 8.289 0.159 RESID 10 (N): HA 5.231 5.231 5.066 0.165 RESID 10 (N): H 9.168 9.168 8.307 0.861 RESID 11 (P): HA 3.944 3.944 4.471 -0.527 RESID 12 (S): HA 4.508 4.508 4.306 0.202 RESID 12 (S): H 7.916 7.916 8.186 -0.270 RESID 13 (N): HA 4.743 4.743 4.851 -0.108 RESID 13 (N): H 7.724 7.724 8.052 -0.328 RESID 14 (D): HA 4.152 4.152 4.481 -0.329 RESID 14 (D): H 8.834 8.834 8.161 0.673 RESID 15 (Q): HA 4.699 4.699 4.427 0.272 RESID 15 (Q): H 8.151 8.151 8.249 -0.098 RESID 16 (C): HA 4.638 4.638 4.379 0.259 RESID 16 (C): H 9.274 9.274 8.072 1.202 RESID 17 (C): HA 4.641 4.641 4.307 0.334 RESID 17 (C): H 9.389 9.389 9.110 0.279 RESID 18 (K): HA 4.322 4.322 4.687 -0.365 RESID 18 (K): H 9.082 9.082 7.949 1.133 RESID 19 (S): HA 4.350 4.350 4.613 -0.263 RESID 19 (S): H 9.115 9.115 8.226 0.889 RESID 20 (S): HA 4.796 4.796 4.619 0.177 RESID 20 (S): H 6.913 6.913 7.644 -0.731 RESID 21 (K): HA 3.965 3.965 4.647 -0.682 RESID 21 (K): H 8.131 8.131 8.196 -0.065 RESID 22 (L): HA 4.970 4.970 5.095 -0.125 RESID 22 (L): H 7.031 7.031 7.972 -0.941 RESID 23 (V): HA 4.354 4.354 4.410 -0.056 RESID 23 (V): H 9.281 9.281 8.673 0.608 RESID 24 (C): HA 4.583 4.583 4.319 0.264 RESID 24 (C): H 9.634 9.634 8.901 0.733 RESID 25 (S): HA 4.431 4.431 4.284 0.147 RESID 25 (S): H 7.868 7.868 8.296 -0.428 RESID 26 (R): HA 3.948 3.948 4.182 -0.234 RESID 26 (R): H 9.077 9.077 8.763 0.314 RESID 27 (K): HA 4.428 4.428 4.137 0.291 RESID 27 (K): H 7.853 7.853 8.327 -0.474 RESID 28 (T): HA 3.923 3.923 3.956 -0.033 RESID 28 (T): H 7.455 7.455 7.463 -0.008 RESID 29 (R): HA 3.937 3.937 4.332 -0.395 RESID 29 (R): H 7.417 7.417 8.054 -0.637 RESID 30 (W): HA 5.678 5.678 5.084 0.594 RESID 30 (W): H 7.258 7.258 6.790 0.468 RESID 31 (C): HA 4.900 4.900 4.548 0.352 RESID 31 (C): H 8.686 8.686 8.647 0.039 RESID 32 (A): HA 4.734 4.734 5.018 -0.284 RESID 32 (A): H 9.471 9.471 8.835 0.636 RESID 33 (Y): HA 4.900 4.900 5.185 -0.285 RESID 33 (Y): H 8.264 8.264 7.976 0.288 RESID 34 (Q): HA 4.394 4.394 3.852 0.542 RESID 34 (Q): H 8.722 8.722 8.471 0.251 N HA C CA CB H RESID 3 (L): ----- -0.000 ----- ----- ----- 0.154 RESID 4 (E): ----- -0.315 ----- ----- ----- -0.511 RESID 5 (I): ----- -0.604 ----- ----- ----- -0.594 RESID 6 (F): ----- -0.219 ----- ----- ----- -0.289 RESID 8 (A): ----- 0.801 ----- ----- ----- -0.096 RESID 9 (C): ----- 0.119 ----- ----- ----- 0.159 RESID 10 (N): ----- 0.165 ----- ----- ----- 0.861 RESID 11 (P): ----- -0.527 ----- ----- ----- ----- RESID 12 (S): ----- 0.202 ----- ----- ----- -0.270 RESID 13 (N): ----- -0.108 ----- ----- ----- -0.328 RESID 14 (D): ----- -0.329 ----- ----- ----- 0.673 RESID 15 (Q): ----- 0.272 ----- ----- ----- -0.098 RESID 16 (C): ----- 0.259 ----- ----- ----- 1.202 RESID 17 (C): ----- 0.334 ----- ----- ----- 0.279 RESID 18 (K): ----- -0.365 ----- ----- ----- 1.133 RESID 19 (S): ----- -0.263 ----- ----- ----- 0.889 RESID 20 (S): ----- 0.177 ----- ----- ----- -0.731 RESID 21 (K): ----- -0.682 ----- ----- ----- -0.065 RESID 22 (L): ----- -0.125 ----- ----- ----- -0.941 RESID 23 (V): ----- -0.056 ----- ----- ----- 0.608 RESID 24 (C): ----- 0.264 ----- ----- ----- 0.733 RESID 25 (S): ----- 0.147 ----- ----- ----- -0.428 RESID 26 (R): ----- -0.234 ----- ----- ----- 0.314 RESID 27 (K): ----- 0.291 ----- ----- ----- -0.474 RESID 28 (T): ----- -0.033 ----- ----- ----- -0.008 RESID 29 (R): ----- -0.395 ----- ----- ----- -0.637 RESID 30 (W): ----- 0.594 ----- ----- ----- 0.468 RESID 31 (C): ----- 0.352 ----- ----- ----- 0.039 RESID 32 (A): ----- -0.284 ----- ----- ----- 0.636 RESID 33 (Y): ----- -0.285 ----- ----- ----- 0.288 RESID 34 (Q): ----- 0.542 ----- ----- ----- 0.251 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 32 Average Difference: -0.001 +/- 0.361 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: 0.563 ppm Count: 31 Average Difference: -0.112 +/- 0.561 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.781 0.242 RESID 2 (C): H 8.318 8.318 8.392 -0.074 RESID 3 (L): HA 4.481 4.481 4.616 -0.135 RESID 3 (L): H 8.769 8.769 8.396 0.373 RESID 4 (E): HA 4.263 4.263 4.592 -0.329 RESID 4 (E): H 7.766 7.766 8.331 -0.565 RESID 5 (I): HA 3.338 3.338 3.995 -0.657 RESID 5 (I): H 7.804 7.804 8.471 -0.667 RESID 6 (F): HA 3.754 3.754 3.981 -0.227 RESID 6 (F): H 8.774 8.774 9.022 -0.248 RESID 8 (A): HA 4.900 4.900 4.199 0.701 RESID 8 (A): H 8.493 8.493 8.686 -0.193 RESID 9 (C): HA 4.900 4.900 4.575 0.325 RESID 9 (C): H 8.448 8.448 8.070 0.378 RESID 10 (N): HA 5.231 5.231 5.113 0.118 RESID 10 (N): H 9.168 9.168 8.142 1.026 RESID 11 (P): HA 3.944 3.944 4.388 -0.444 RESID 12 (S): HA 4.508 4.508 4.387 0.121 RESID 12 (S): H 7.916 7.916 8.033 -0.117 RESID 13 (N): HA 4.743 4.743 4.842 -0.099 RESID 13 (N): H 7.724 7.724 7.849 -0.125 RESID 14 (D): HA 4.152 4.152 4.553 -0.401 RESID 14 (D): H 8.834 8.834 8.532 0.302 RESID 15 (Q): HA 4.699 4.699 4.433 0.266 RESID 15 (Q): H 8.151 8.151 8.088 0.063 RESID 16 (C): HA 4.638 4.638 4.367 0.271 RESID 16 (C): H 9.274 9.274 8.203 1.071 RESID 17 (C): HA 4.641 4.641 4.305 0.336 RESID 17 (C): H 9.389 9.389 9.175 0.214 RESID 18 (K): HA 4.322 4.322 4.495 -0.173 RESID 18 (K): H 9.082 9.082 8.193 0.889 RESID 19 (S): HA 4.350 4.350 4.546 -0.196 RESID 19 (S): H 9.115 9.115 8.114 1.001 RESID 20 (S): HA 4.796 4.796 4.573 0.223 RESID 20 (S): H 6.913 6.913 7.642 -0.729 RESID 21 (K): HA 3.965 3.965 4.570 -0.605 RESID 21 (K): H 8.131 8.131 8.160 -0.029 RESID 22 (L): HA 4.970 4.970 5.045 -0.075 RESID 22 (L): H 7.031 7.031 8.041 -1.010 RESID 23 (V): HA 4.354 4.354 4.443 -0.089 RESID 23 (V): H 9.281 9.281 8.959 0.322 RESID 24 (C): HA 4.583 4.583 4.210 0.373 RESID 24 (C): H 9.634 9.634 8.991 0.643 RESID 25 (S): HA 4.431 4.431 4.226 0.205 RESID 25 (S): H 7.868 7.868 8.182 -0.314 RESID 26 (R): HA 3.948 3.948 4.149 -0.201 RESID 26 (R): H 9.077 9.077 8.840 0.237 RESID 27 (K): HA 4.428 4.428 4.106 0.322 RESID 27 (K): H 7.853 7.853 8.374 -0.521 RESID 28 (T): HA 3.923 3.923 4.012 -0.089 RESID 28 (T): H 7.455 7.455 7.416 0.039 RESID 29 (R): HA 3.937 3.937 4.297 -0.360 RESID 29 (R): H 7.417 7.417 8.026 -0.609 RESID 30 (W): HA 5.678 5.678 5.075 0.603 RESID 30 (W): H 7.258 7.258 6.785 0.473 RESID 31 (C): HA 4.900 4.900 4.425 0.475 RESID 31 (C): H 8.686 8.686 8.535 0.151 RESID 32 (A): HA 4.734 4.734 5.018 -0.284 RESID 32 (A): H 9.471 9.471 8.685 0.786 RESID 33 (Y): HA 4.900 4.900 5.444 -0.544 RESID 33 (Y): H 8.264 8.264 8.463 -0.199 RESID 34 (Q): HA 4.394 4.394 4.449 -0.055 RESID 34 (Q): H 8.722 8.722 8.157 0.565 N HA C CA CB H RESID 3 (L): ----- -0.135 ----- ----- ----- 0.373 RESID 4 (E): ----- -0.329 ----- ----- ----- -0.565 RESID 5 (I): ----- -0.657 ----- ----- ----- -0.667 RESID 6 (F): ----- -0.227 ----- ----- ----- -0.248 RESID 8 (A): ----- 0.701 ----- ----- ----- -0.193 RESID 9 (C): ----- 0.325 ----- ----- ----- 0.378 RESID 10 (N): ----- 0.118 ----- ----- ----- 1.026 RESID 11 (P): ----- -0.444 ----- ----- ----- ----- RESID 12 (S): ----- 0.121 ----- ----- ----- -0.117 RESID 13 (N): ----- -0.099 ----- ----- ----- -0.125 RESID 14 (D): ----- -0.401 ----- ----- ----- 0.302 RESID 15 (Q): ----- 0.266 ----- ----- ----- 0.063 RESID 16 (C): ----- 0.271 ----- ----- ----- 1.071 RESID 17 (C): ----- 0.336 ----- ----- ----- 0.214 RESID 18 (K): ----- -0.173 ----- ----- ----- 0.889 RESID 19 (S): ----- -0.196 ----- ----- ----- 1.001 RESID 20 (S): ----- 0.223 ----- ----- ----- -0.729 RESID 21 (K): ----- -0.605 ----- ----- ----- -0.029 RESID 22 (L): ----- -0.075 ----- ----- ----- -1.010 RESID 23 (V): ----- -0.089 ----- ----- ----- 0.322 RESID 24 (C): ----- 0.373 ----- ----- ----- 0.643 RESID 25 (S): ----- 0.205 ----- ----- ----- -0.314 RESID 26 (R): ----- -0.201 ----- ----- ----- 0.237 RESID 27 (K): ----- 0.322 ----- ----- ----- -0.521 RESID 28 (T): ----- -0.089 ----- ----- ----- 0.039 RESID 29 (R): ----- -0.360 ----- ----- ----- -0.609 RESID 30 (W): ----- 0.603 ----- ----- ----- 0.473 RESID 31 (C): ----- 0.475 ----- ----- ----- 0.151 RESID 32 (A): ----- -0.284 ----- ----- ----- 0.786 RESID 33 (Y): ----- -0.544 ----- ----- ----- -0.199 RESID 34 (Q): ----- -0.055 ----- ----- ----- 0.565 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 32 Average Difference: 0.012 +/- 0.352 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: 0.551 ppm Count: 31 Average Difference: -0.101 +/- 0.550 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.852 0.171 RESID 2 (C): H 8.318 8.318 8.449 -0.131 RESID 3 (L): HA 4.481 4.481 4.549 -0.068 RESID 3 (L): H 8.769 8.769 8.560 0.209 RESID 4 (E): HA 4.263 4.263 4.446 -0.183 RESID 4 (E): H 7.766 7.766 8.199 -0.433 RESID 5 (I): HA 3.338 3.338 3.765 -0.427 RESID 5 (I): H 7.804 7.804 8.367 -0.563 RESID 6 (F): HA 3.754 3.754 3.985 -0.231 RESID 6 (F): H 8.774 8.774 8.728 0.046 RESID 8 (A): HA 4.900 4.900 4.099 0.801 RESID 8 (A): H 8.493 8.493 8.538 -0.045 RESID 9 (C): HA 4.900 4.900 4.714 0.186 RESID 9 (C): H 8.448 8.448 8.287 0.161 RESID 10 (N): HA 5.231 5.231 5.177 0.054 RESID 10 (N): H 9.168 9.168 8.078 1.090 RESID 11 (P): HA 3.944 3.944 4.595 -0.651 RESID 12 (S): HA 4.508 4.508 4.350 0.158 RESID 12 (S): H 7.916 7.916 8.194 -0.278 RESID 13 (N): HA 4.743 4.743 4.861 -0.118 RESID 13 (N): H 7.724 7.724 7.962 -0.238 RESID 14 (D): HA 4.152 4.152 4.545 -0.393 RESID 14 (D): H 8.834 8.834 8.322 0.512 RESID 15 (Q): HA 4.699 4.699 4.344 0.355 RESID 15 (Q): H 8.151 8.151 8.088 0.063 RESID 16 (C): HA 4.638 4.638 4.263 0.374 RESID 16 (C): H 9.274 9.274 8.052 1.222 RESID 17 (C): HA 4.641 4.641 4.389 0.252 RESID 17 (C): H 9.389 9.389 8.906 0.483 RESID 18 (K): HA 4.322 4.322 4.605 -0.283 RESID 18 (K): H 9.082 9.082 7.922 1.160 RESID 19 (S): HA 4.350 4.350 4.593 -0.243 RESID 19 (S): H 9.115 9.115 8.211 0.904 RESID 20 (S): HA 4.796 4.796 4.614 0.182 RESID 20 (S): H 6.913 6.913 7.687 -0.774 RESID 21 (K): HA 3.965 3.965 4.551 -0.586 RESID 21 (K): H 8.131 8.131 8.177 -0.046 RESID 22 (L): HA 4.970 4.970 5.009 -0.039 RESID 22 (L): H 7.031 7.031 7.783 -0.752 RESID 23 (V): HA 4.354 4.354 4.570 -0.216 RESID 23 (V): H 9.281 9.281 8.859 0.422 RESID 24 (C): HA 4.583 4.583 4.278 0.305 RESID 24 (C): H 9.634 9.634 8.881 0.753 RESID 25 (S): HA 4.431 4.431 4.332 0.099 RESID 25 (S): H 7.868 7.868 8.296 -0.428 RESID 26 (R): HA 3.948 3.948 4.183 -0.235 RESID 26 (R): H 9.077 9.077 8.566 0.511 RESID 27 (K): HA 4.428 4.428 4.222 0.206 RESID 27 (K): H 7.853 7.853 8.496 -0.643 RESID 28 (T): HA 3.923 3.923 4.010 -0.087 RESID 28 (T): H 7.455 7.455 7.364 0.091 RESID 29 (R): HA 3.937 3.937 4.235 -0.298 RESID 29 (R): H 7.417 7.417 7.961 -0.544 RESID 30 (W): HA 5.678 5.678 5.115 0.563 RESID 30 (W): H 7.258 7.258 6.730 0.528 RESID 31 (C): HA 4.900 4.900 4.440 0.460 RESID 31 (C): H 8.686 8.686 8.621 0.065 RESID 32 (A): HA 4.734 4.734 4.917 -0.183 RESID 32 (A): H 9.471 9.471 8.702 0.769 RESID 33 (Y): HA 4.900 4.900 4.860 0.040 RESID 33 (Y): H 8.264 8.264 8.508 -0.244 RESID 34 (Q): HA 4.394 4.394 4.645 -0.251 RESID 34 (Q): H 8.722 8.722 8.639 0.083 N HA C CA CB H RESID 3 (L): ----- -0.068 ----- ----- ----- 0.209 RESID 4 (E): ----- -0.183 ----- ----- ----- -0.433 RESID 5 (I): ----- -0.427 ----- ----- ----- -0.563 RESID 6 (F): ----- -0.231 ----- ----- ----- 0.046 RESID 8 (A): ----- 0.801 ----- ----- ----- -0.045 RESID 9 (C): ----- 0.186 ----- ----- ----- 0.161 RESID 10 (N): ----- 0.054 ----- ----- ----- 1.090 RESID 11 (P): ----- -0.651 ----- ----- ----- ----- RESID 12 (S): ----- 0.158 ----- ----- ----- -0.278 RESID 13 (N): ----- -0.118 ----- ----- ----- -0.238 RESID 14 (D): ----- -0.393 ----- ----- ----- 0.512 RESID 15 (Q): ----- 0.355 ----- ----- ----- 0.063 RESID 16 (C): ----- 0.374 ----- ----- ----- 1.222 RESID 17 (C): ----- 0.252 ----- ----- ----- 0.483 RESID 18 (K): ----- -0.283 ----- ----- ----- 1.160 RESID 19 (S): ----- -0.243 ----- ----- ----- 0.904 RESID 20 (S): ----- 0.182 ----- ----- ----- -0.774 RESID 21 (K): ----- -0.586 ----- ----- ----- -0.046 RESID 22 (L): ----- -0.039 ----- ----- ----- -0.752 RESID 23 (V): ----- -0.216 ----- ----- ----- 0.422 RESID 24 (C): ----- 0.305 ----- ----- ----- 0.753 RESID 25 (S): ----- 0.099 ----- ----- ----- -0.428 RESID 26 (R): ----- -0.235 ----- ----- ----- 0.511 RESID 27 (K): ----- 0.206 ----- ----- ----- -0.643 RESID 28 (T): ----- -0.087 ----- ----- ----- 0.091 RESID 29 (R): ----- -0.298 ----- ----- ----- -0.544 RESID 30 (W): ----- 0.563 ----- ----- ----- 0.528 RESID 31 (C): ----- 0.460 ----- ----- ----- 0.065 RESID 32 (A): ----- -0.183 ----- ----- ----- 0.769 RESID 33 (Y): ----- 0.040 ----- ----- ----- -0.244 RESID 34 (Q): ----- -0.251 ----- ----- ----- 0.083 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 32 Average Difference: 0.009 +/- 0.332 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: 0.570 ppm Count: 31 Average Difference: -0.128 +/- 0.565 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.789 0.234 RESID 2 (C): H 8.318 8.318 7.855 0.463 RESID 3 (L): HA 4.481 4.481 4.620 -0.139 RESID 3 (L): H 8.769 8.769 8.555 0.214 RESID 4 (E): HA 4.263 4.263 4.562 -0.299 RESID 4 (E): H 7.766 7.766 8.310 -0.544 RESID 5 (I): HA 3.338 3.338 3.986 -0.648 RESID 5 (I): H 7.804 7.804 8.437 -0.633 RESID 6 (F): HA 3.754 3.754 3.858 -0.104 RESID 6 (F): H 8.774 8.774 8.918 -0.144 RESID 8 (A): HA 4.900 4.900 4.150 0.750 RESID 8 (A): H 8.493 8.493 8.675 -0.182 RESID 9 (C): HA 4.900 4.900 4.606 0.294 RESID 9 (C): H 8.448 8.448 8.014 0.434 RESID 10 (N): HA 5.231 5.231 5.176 0.055 RESID 10 (N): H 9.168 9.168 8.196 0.972 RESID 11 (P): HA 3.944 3.944 4.445 -0.501 RESID 12 (S): HA 4.508 4.508 4.395 0.113 RESID 12 (S): H 7.916 7.916 8.154 -0.238 RESID 13 (N): HA 4.743 4.743 4.945 -0.202 RESID 13 (N): H 7.724 7.724 7.760 -0.036 RESID 14 (D): HA 4.152 4.152 4.587 -0.435 RESID 14 (D): H 8.834 8.834 8.322 0.512 RESID 15 (Q): HA 4.699 4.699 4.404 0.295 RESID 15 (Q): H 8.151 8.151 8.137 0.014 RESID 16 (C): HA 4.638 4.638 4.360 0.278 RESID 16 (C): H 9.274 9.274 8.194 1.080 RESID 17 (C): HA 4.641 4.641 4.289 0.352 RESID 17 (C): H 9.389 9.389 9.215 0.174 RESID 18 (K): HA 4.322 4.322 4.498 -0.176 RESID 18 (K): H 9.082 9.082 8.117 0.965 RESID 19 (S): HA 4.350 4.350 4.555 -0.205 RESID 19 (S): H 9.115 9.115 8.100 1.015 RESID 20 (S): HA 4.796 4.796 4.568 0.228 RESID 20 (S): H 6.913 6.913 7.626 -0.713 RESID 21 (K): HA 3.965 3.965 4.528 -0.563 RESID 21 (K): H 8.131 8.131 8.059 0.072 RESID 22 (L): HA 4.970 4.970 4.833 0.137 RESID 22 (L): H 7.031 7.031 7.936 -0.905 RESID 23 (V): HA 4.354 4.354 4.655 -0.301 RESID 23 (V): H 9.281 9.281 8.911 0.370 RESID 24 (C): HA 4.583 4.583 4.261 0.322 RESID 24 (C): H 9.634 9.634 8.913 0.721 RESID 25 (S): HA 4.431 4.431 4.348 0.083 RESID 25 (S): H 7.868 7.868 8.255 -0.387 RESID 26 (R): HA 3.948 3.948 4.228 -0.280 RESID 26 (R): H 9.077 9.077 8.638 0.439 RESID 27 (K): HA 4.428 4.428 4.099 0.329 RESID 27 (K): H 7.853 7.853 8.477 -0.624 RESID 28 (T): HA 3.923 3.923 4.031 -0.108 RESID 28 (T): H 7.455 7.455 7.283 0.172 RESID 29 (R): HA 3.937 3.937 4.276 -0.339 RESID 29 (R): H 7.417 7.417 7.919 -0.502 RESID 30 (W): HA 5.678 5.678 5.048 0.630 RESID 30 (W): H 7.258 7.258 6.784 0.474 RESID 31 (C): HA 4.900 4.900 4.419 0.481 RESID 31 (C): H 8.686 8.686 8.602 0.084 RESID 32 (A): HA 4.734 4.734 4.905 -0.171 RESID 32 (A): H 9.471 9.471 8.804 0.667 RESID 33 (Y): HA 4.900 4.900 5.447 -0.547 RESID 33 (Y): H 8.264 8.264 8.537 -0.273 RESID 34 (Q): HA 4.394 4.394 4.412 -0.018 RESID 34 (Q): H 8.722 8.722 8.442 0.280 N HA C CA CB H RESID 3 (L): ----- -0.139 ----- ----- ----- 0.214 RESID 4 (E): ----- -0.299 ----- ----- ----- -0.544 RESID 5 (I): ----- -0.648 ----- ----- ----- -0.633 RESID 6 (F): ----- -0.104 ----- ----- ----- -0.144 RESID 8 (A): ----- 0.750 ----- ----- ----- -0.182 RESID 9 (C): ----- 0.294 ----- ----- ----- 0.434 RESID 10 (N): ----- 0.055 ----- ----- ----- 0.972 RESID 11 (P): ----- -0.501 ----- ----- ----- ----- RESID 12 (S): ----- 0.113 ----- ----- ----- -0.238 RESID 13 (N): ----- -0.202 ----- ----- ----- -0.036 RESID 14 (D): ----- -0.435 ----- ----- ----- 0.512 RESID 15 (Q): ----- 0.295 ----- ----- ----- 0.014 RESID 16 (C): ----- 0.278 ----- ----- ----- 1.080 RESID 17 (C): ----- 0.352 ----- ----- ----- 0.174 RESID 18 (K): ----- -0.176 ----- ----- ----- 0.965 RESID 19 (S): ----- -0.205 ----- ----- ----- 1.015 RESID 20 (S): ----- 0.228 ----- ----- ----- -0.713 RESID 21 (K): ----- -0.563 ----- ----- ----- 0.072 RESID 22 (L): ----- 0.137 ----- ----- ----- -0.905 RESID 23 (V): ----- -0.301 ----- ----- ----- 0.370 RESID 24 (C): ----- 0.322 ----- ----- ----- 0.721 RESID 25 (S): ----- 0.083 ----- ----- ----- -0.387 RESID 26 (R): ----- -0.280 ----- ----- ----- 0.439 RESID 27 (K): ----- 0.329 ----- ----- ----- -0.624 RESID 28 (T): ----- -0.108 ----- ----- ----- 0.172 RESID 29 (R): ----- -0.339 ----- ----- ----- -0.502 RESID 30 (W): ----- 0.630 ----- ----- ----- 0.474 RESID 31 (C): ----- 0.481 ----- ----- ----- 0.084 RESID 32 (A): ----- -0.171 ----- ----- ----- 0.667 RESID 33 (Y): ----- -0.547 ----- ----- ----- -0.273 RESID 34 (Q): ----- -0.018 ----- ----- ----- 0.280 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 32 Average Difference: 0.014 +/- 0.357 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: 0.552 ppm Count: 31 Average Difference: -0.127 +/- 0.546 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.875 0.148 RESID 2 (C): H 8.318 8.318 8.448 -0.130 RESID 3 (L): HA 4.481 4.481 4.559 -0.078 RESID 3 (L): H 8.769 8.769 8.370 0.399 RESID 4 (E): HA 4.263 4.263 4.509 -0.246 RESID 4 (E): H 7.766 7.766 8.312 -0.546 RESID 5 (I): HA 3.338 3.338 3.802 -0.464 RESID 5 (I): H 7.804 7.804 8.295 -0.491 RESID 6 (F): HA 3.754 3.754 4.012 -0.258 RESID 6 (F): H 8.774 8.774 8.708 0.066 RESID 8 (A): HA 4.900 4.900 4.111 0.789 RESID 8 (A): H 8.493 8.493 8.538 -0.045 RESID 9 (C): HA 4.900 4.900 4.687 0.213 RESID 9 (C): H 8.448 8.448 8.018 0.430 RESID 10 (N): HA 5.231 5.231 5.120 0.111 RESID 10 (N): H 9.168 9.168 7.994 1.174 RESID 11 (P): HA 3.944 3.944 4.403 -0.459 RESID 12 (S): HA 4.508 4.508 4.468 0.040 RESID 12 (S): H 7.916 7.916 7.735 0.181 RESID 13 (N): HA 4.743 4.743 4.828 -0.085 RESID 13 (N): H 7.724 7.724 7.967 -0.243 RESID 14 (D): HA 4.152 4.152 4.560 -0.408 RESID 14 (D): H 8.834 8.834 8.496 0.338 RESID 15 (Q): HA 4.699 4.699 4.239 0.460 RESID 15 (Q): H 8.151 8.151 8.008 0.143 RESID 16 (C): HA 4.638 4.638 4.280 0.358 RESID 16 (C): H 9.274 9.274 8.029 1.245 RESID 17 (C): HA 4.641 4.641 4.356 0.284 RESID 17 (C): H 9.389 9.389 9.219 0.170 RESID 18 (K): HA 4.322 4.322 4.476 -0.154 RESID 18 (K): H 9.082 9.082 8.191 0.891 RESID 19 (S): HA 4.350 4.350 4.563 -0.213 RESID 19 (S): H 9.115 9.115 8.198 0.917 RESID 20 (S): HA 4.796 4.796 4.627 0.169 RESID 20 (S): H 6.913 6.913 7.535 -0.622 RESID 21 (K): HA 3.965 3.965 4.595 -0.630 RESID 21 (K): H 8.131 8.131 8.050 0.081 RESID 22 (L): HA 4.970 4.970 5.017 -0.047 RESID 22 (L): H 7.031 7.031 8.195 -1.164 RESID 23 (V): HA 4.354 4.354 4.539 -0.185 RESID 23 (V): H 9.281 9.281 8.745 0.536 RESID 24 (C): HA 4.583 4.583 4.252 0.331 RESID 24 (C): H 9.634 9.634 8.927 0.707 RESID 25 (S): HA 4.431 4.431 4.289 0.142 RESID 25 (S): H 7.868 7.868 8.070 -0.202 RESID 26 (R): HA 3.948 3.948 4.164 -0.216 RESID 26 (R): H 9.077 9.077 8.674 0.403 RESID 27 (K): HA 4.428 4.428 4.177 0.251 RESID 27 (K): H 7.853 7.853 8.503 -0.650 RESID 28 (T): HA 3.923 3.923 4.069 -0.146 RESID 28 (T): H 7.455 7.455 7.421 0.034 RESID 29 (R): HA 3.937 3.937 4.304 -0.367 RESID 29 (R): H 7.417 7.417 8.015 -0.598 RESID 30 (W): HA 5.678 5.678 5.088 0.590 RESID 30 (W): H 7.258 7.258 6.404 0.854 RESID 31 (C): HA 4.900 4.900 4.288 0.612 RESID 31 (C): H 8.686 8.686 8.616 0.070 RESID 32 (A): HA 4.734 4.734 4.813 -0.079 RESID 32 (A): H 9.471 9.471 8.567 0.904 RESID 33 (Y): HA 4.900 4.900 5.032 -0.132 RESID 33 (Y): H 8.264 8.264 8.481 -0.217 RESID 34 (Q): HA 4.394 4.394 4.173 0.221 RESID 34 (Q): H 8.722 8.722 8.460 0.262 N HA C CA CB H RESID 3 (L): ----- -0.078 ----- ----- ----- 0.399 RESID 4 (E): ----- -0.246 ----- ----- ----- -0.546 RESID 5 (I): ----- -0.464 ----- ----- ----- -0.491 RESID 6 (F): ----- -0.258 ----- ----- ----- 0.066 RESID 8 (A): ----- 0.789 ----- ----- ----- -0.045 RESID 9 (C): ----- 0.213 ----- ----- ----- 0.430 RESID 10 (N): ----- 0.111 ----- ----- ----- 1.174 RESID 11 (P): ----- -0.459 ----- ----- ----- ----- RESID 12 (S): ----- 0.040 ----- ----- ----- 0.181 RESID 13 (N): ----- -0.085 ----- ----- ----- -0.243 RESID 14 (D): ----- -0.408 ----- ----- ----- 0.338 RESID 15 (Q): ----- 0.460 ----- ----- ----- 0.143 RESID 16 (C): ----- 0.358 ----- ----- ----- 1.245 RESID 17 (C): ----- 0.284 ----- ----- ----- 0.170 RESID 18 (K): ----- -0.154 ----- ----- ----- 0.891 RESID 19 (S): ----- -0.213 ----- ----- ----- 0.917 RESID 20 (S): ----- 0.169 ----- ----- ----- -0.622 RESID 21 (K): ----- -0.630 ----- ----- ----- 0.081 RESID 22 (L): ----- -0.047 ----- ----- ----- -1.164 RESID 23 (V): ----- -0.185 ----- ----- ----- 0.536 RESID 24 (C): ----- 0.331 ----- ----- ----- 0.707 RESID 25 (S): ----- 0.142 ----- ----- ----- -0.202 RESID 26 (R): ----- -0.216 ----- ----- ----- 0.403 RESID 27 (K): ----- 0.251 ----- ----- ----- -0.650 RESID 28 (T): ----- -0.146 ----- ----- ----- 0.034 RESID 29 (R): ----- -0.367 ----- ----- ----- -0.598 RESID 30 (W): ----- 0.590 ----- ----- ----- 0.854 RESID 31 (C): ----- 0.612 ----- ----- ----- 0.070 RESID 32 (A): ----- -0.079 ----- ----- ----- 0.904 RESID 33 (Y): ----- -0.132 ----- ----- ----- -0.217 RESID 34 (Q): ----- 0.221 ----- ----- ----- 0.262 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 32 Average Difference: -0.017 +/- 0.339 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: 0.593 ppm Count: 31 Average Difference: -0.158 +/- 0.581 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.747 0.276 RESID 2 (C): H 8.318 8.318 7.824 0.494 RESID 3 (L): HA 4.481 4.481 4.677 -0.196 RESID 3 (L): H 8.769 8.769 8.661 0.108 RESID 4 (E): HA 4.263 4.263 4.497 -0.234 RESID 4 (E): H 7.766 7.766 8.228 -0.462 RESID 5 (I): HA 3.338 3.338 3.679 -0.341 RESID 5 (I): H 7.804 7.804 8.353 -0.549 RESID 6 (F): HA 3.754 3.754 3.930 -0.176 RESID 6 (F): H 8.774 8.774 8.672 0.102 RESID 8 (A): HA 4.900 4.900 4.230 0.670 RESID 8 (A): H 8.493 8.493 8.633 -0.140 RESID 9 (C): HA 4.900 4.900 4.661 0.239 RESID 9 (C): H 8.448 8.448 8.055 0.393 RESID 10 (N): HA 5.231 5.231 5.155 0.076 RESID 10 (N): H 9.168 9.168 8.135 1.033 RESID 11 (P): HA 3.944 3.944 4.465 -0.521 RESID 12 (S): HA 4.508 4.508 4.447 0.061 RESID 12 (S): H 7.916 7.916 7.964 -0.048 RESID 13 (N): HA 4.743 4.743 4.821 -0.078 RESID 13 (N): H 7.724 7.724 7.949 -0.225 RESID 14 (D): HA 4.152 4.152 4.663 -0.511 RESID 14 (D): H 8.834 8.834 8.511 0.323 RESID 15 (Q): HA 4.699 4.699 4.149 0.550 RESID 15 (Q): H 8.151 8.151 7.984 0.167 RESID 16 (C): HA 4.638 4.638 4.320 0.318 RESID 16 (C): H 9.274 9.274 8.063 1.211 RESID 17 (C): HA 4.641 4.641 4.291 0.350 RESID 17 (C): H 9.389 9.389 9.148 0.241 RESID 18 (K): HA 4.322 4.322 4.445 -0.123 RESID 18 (K): H 9.082 9.082 7.932 1.150 RESID 19 (S): HA 4.350 4.350 4.587 -0.237 RESID 19 (S): H 9.115 9.115 8.100 1.015 RESID 20 (S): HA 4.796 4.796 4.645 0.151 RESID 20 (S): H 6.913 6.913 7.618 -0.705 RESID 21 (K): HA 3.965 3.965 4.580 -0.615 RESID 21 (K): H 8.131 8.131 8.169 -0.038 RESID 22 (L): HA 4.970 4.970 4.846 0.124 RESID 22 (L): H 7.031 7.031 8.068 -1.037 RESID 23 (V): HA 4.354 4.354 4.566 -0.212 RESID 23 (V): H 9.281 9.281 8.745 0.536 RESID 24 (C): HA 4.583 4.583 4.245 0.338 RESID 24 (C): H 9.634 9.634 8.945 0.689 RESID 25 (S): HA 4.431 4.431 4.248 0.183 RESID 25 (S): H 7.868 7.868 8.033 -0.165 RESID 26 (R): HA 3.948 3.948 4.176 -0.228 RESID 26 (R): H 9.077 9.077 8.706 0.371 RESID 27 (K): HA 4.428 4.428 4.094 0.334 RESID 27 (K): H 7.853 7.853 8.424 -0.571 RESID 28 (T): HA 3.923 3.923 4.087 -0.164 RESID 28 (T): H 7.455 7.455 7.497 -0.042 RESID 29 (R): HA 3.937 3.937 4.367 -0.430 RESID 29 (R): H 7.417 7.417 8.033 -0.616 RESID 30 (W): HA 5.678 5.678 5.146 0.532 RESID 30 (W): H 7.258 7.258 6.843 0.415 RESID 31 (C): HA 4.900 4.900 4.283 0.617 RESID 31 (C): H 8.686 8.686 8.580 0.106 RESID 32 (A): HA 4.734 4.734 4.545 0.189 RESID 32 (A): H 9.471 9.471 8.542 0.929 RESID 33 (Y): HA 4.900 4.900 5.362 -0.462 RESID 33 (Y): H 8.264 8.264 8.325 -0.061 RESID 34 (Q): HA 4.394 4.394 4.556 -0.162 RESID 34 (Q): H 8.722 8.722 8.391 0.331 N HA C CA CB H RESID 3 (L): ----- -0.196 ----- ----- ----- 0.108 RESID 4 (E): ----- -0.234 ----- ----- ----- -0.462 RESID 5 (I): ----- -0.341 ----- ----- ----- -0.549 RESID 6 (F): ----- -0.176 ----- ----- ----- 0.102 RESID 8 (A): ----- 0.670 ----- ----- ----- -0.140 RESID 9 (C): ----- 0.239 ----- ----- ----- 0.393 RESID 10 (N): ----- 0.076 ----- ----- ----- 1.033 RESID 11 (P): ----- -0.521 ----- ----- ----- ----- RESID 12 (S): ----- 0.061 ----- ----- ----- -0.048 RESID 13 (N): ----- -0.078 ----- ----- ----- -0.225 RESID 14 (D): ----- -0.511 ----- ----- ----- 0.323 RESID 15 (Q): ----- 0.550 ----- ----- ----- 0.167 RESID 16 (C): ----- 0.318 ----- ----- ----- 1.211 RESID 17 (C): ----- 0.350 ----- ----- ----- 0.241 RESID 18 (K): ----- -0.123 ----- ----- ----- 1.150 RESID 19 (S): ----- -0.237 ----- ----- ----- 1.015 RESID 20 (S): ----- 0.151 ----- ----- ----- -0.705 RESID 21 (K): ----- -0.615 ----- ----- ----- -0.038 RESID 22 (L): ----- 0.124 ----- ----- ----- -1.037 RESID 23 (V): ----- -0.212 ----- ----- ----- 0.536 RESID 24 (C): ----- 0.338 ----- ----- ----- 0.689 RESID 25 (S): ----- 0.183 ----- ----- ----- -0.165 RESID 26 (R): ----- -0.228 ----- ----- ----- 0.371 RESID 27 (K): ----- 0.334 ----- ----- ----- -0.571 RESID 28 (T): ----- -0.164 ----- ----- ----- -0.042 RESID 29 (R): ----- -0.430 ----- ----- ----- -0.616 RESID 30 (W): ----- 0.532 ----- ----- ----- 0.415 RESID 31 (C): ----- 0.617 ----- ----- ----- 0.106 RESID 32 (A): ----- 0.189 ----- ----- ----- 0.929 RESID 33 (Y): ----- -0.462 ----- ----- ----- -0.061 RESID 34 (Q): ----- -0.162 ----- ----- ----- 0.331 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 32 Average Difference: -0.010 +/- 0.354 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: 0.581 ppm Count: 31 Average Difference: -0.160 +/- 0.567 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.577 0.446 RESID 2 (C): H 8.318 8.318 8.258 0.060 RESID 3 (L): HA 4.481 4.481 4.443 0.038 RESID 3 (L): H 8.769 8.769 8.297 0.472 RESID 4 (E): HA 4.263 4.263 4.559 -0.296 RESID 4 (E): H 7.766 7.766 8.415 -0.649 RESID 5 (I): HA 3.338 3.338 3.869 -0.531 RESID 5 (I): H 7.804 7.804 8.434 -0.630 RESID 6 (F): HA 3.754 3.754 3.991 -0.237 RESID 6 (F): H 8.774 8.774 8.754 0.020 RESID 8 (A): HA 4.900 4.900 4.220 0.680 RESID 8 (A): H 8.493 8.493 8.628 -0.135 RESID 9 (C): HA 4.900 4.900 4.752 0.148 RESID 9 (C): H 8.448 8.448 8.282 0.166 RESID 10 (N): HA 5.231 5.231 5.132 0.099 RESID 10 (N): H 9.168 9.168 8.206 0.962 RESID 11 (P): HA 3.944 3.944 4.413 -0.469 RESID 12 (S): HA 4.508 4.508 4.401 0.107 RESID 12 (S): H 7.916 7.916 8.127 -0.211 RESID 13 (N): HA 4.743 4.743 4.948 -0.205 RESID 13 (N): H 7.724 7.724 7.534 0.190 RESID 14 (D): HA 4.152 4.152 4.571 -0.419 RESID 14 (D): H 8.834 8.834 8.484 0.350 RESID 15 (Q): HA 4.699 4.699 4.426 0.273 RESID 15 (Q): H 8.151 8.151 8.204 -0.053 RESID 16 (C): HA 4.638 4.638 4.338 0.300 RESID 16 (C): H 9.274 9.274 8.263 1.011 RESID 17 (C): HA 4.641 4.641 4.346 0.295 RESID 17 (C): H 9.389 9.389 9.204 0.185 RESID 18 (K): HA 4.322 4.322 4.337 -0.015 RESID 18 (K): H 9.082 9.082 7.982 1.100 RESID 19 (S): HA 4.350 4.350 4.558 -0.208 RESID 19 (S): H 9.115 9.115 8.197 0.918 RESID 20 (S): HA 4.796 4.796 4.632 0.164 RESID 20 (S): H 6.913 6.913 7.525 -0.612 RESID 21 (K): HA 3.965 3.965 4.585 -0.620 RESID 21 (K): H 8.131 8.131 7.977 0.154 RESID 22 (L): HA 4.970 4.970 4.976 -0.006 RESID 22 (L): H 7.031 7.031 8.183 -1.152 RESID 23 (V): HA 4.354 4.354 4.514 -0.160 RESID 23 (V): H 9.281 9.281 8.874 0.407 RESID 24 (C): HA 4.583 4.583 4.249 0.334 RESID 24 (C): H 9.634 9.634 8.967 0.667 RESID 25 (S): HA 4.431 4.431 4.244 0.187 RESID 25 (S): H 7.868 7.868 8.307 -0.439 RESID 26 (R): HA 3.948 3.948 4.199 -0.251 RESID 26 (R): H 9.077 9.077 8.721 0.356 RESID 27 (K): HA 4.428 4.428 4.139 0.289 RESID 27 (K): H 7.853 7.853 8.283 -0.430 RESID 28 (T): HA 3.923 3.923 3.989 -0.066 RESID 28 (T): H 7.455 7.455 7.557 -0.102 RESID 29 (R): HA 3.937 3.937 4.353 -0.416 RESID 29 (R): H 7.417 7.417 8.055 -0.638 RESID 30 (W): HA 5.678 5.678 5.276 0.402 RESID 30 (W): H 7.258 7.258 6.878 0.380 RESID 31 (C): HA 4.900 4.900 4.482 0.418 RESID 31 (C): H 8.686 8.686 8.675 0.011 RESID 32 (A): HA 4.734 4.734 4.892 -0.158 RESID 32 (A): H 9.471 9.471 8.857 0.614 RESID 33 (Y): HA 4.900 4.900 5.533 -0.633 RESID 33 (Y): H 8.264 8.264 7.522 0.742 RESID 34 (Q): HA 4.394 4.394 4.435 -0.041 RESID 34 (Q): H 8.722 8.722 8.709 0.013 N HA C CA CB H RESID 3 (L): ----- 0.038 ----- ----- ----- 0.472 RESID 4 (E): ----- -0.296 ----- ----- ----- -0.649 RESID 5 (I): ----- -0.531 ----- ----- ----- -0.630 RESID 6 (F): ----- -0.237 ----- ----- ----- 0.020 RESID 8 (A): ----- 0.680 ----- ----- ----- -0.135 RESID 9 (C): ----- 0.148 ----- ----- ----- 0.166 RESID 10 (N): ----- 0.099 ----- ----- ----- 0.962 RESID 11 (P): ----- -0.469 ----- ----- ----- ----- RESID 12 (S): ----- 0.107 ----- ----- ----- -0.211 RESID 13 (N): ----- -0.205 ----- ----- ----- 0.190 RESID 14 (D): ----- -0.419 ----- ----- ----- 0.350 RESID 15 (Q): ----- 0.273 ----- ----- ----- -0.053 RESID 16 (C): ----- 0.300 ----- ----- ----- 1.011 RESID 17 (C): ----- 0.295 ----- ----- ----- 0.185 RESID 18 (K): ----- -0.015 ----- ----- ----- 1.100 RESID 19 (S): ----- -0.208 ----- ----- ----- 0.918 RESID 20 (S): ----- 0.164 ----- ----- ----- -0.612 RESID 21 (K): ----- -0.620 ----- ----- ----- 0.154 RESID 22 (L): ----- -0.006 ----- ----- ----- -1.152 RESID 23 (V): ----- -0.160 ----- ----- ----- 0.407 RESID 24 (C): ----- 0.334 ----- ----- ----- 0.667 RESID 25 (S): ----- 0.187 ----- ----- ----- -0.439 RESID 26 (R): ----- -0.251 ----- ----- ----- 0.356 RESID 27 (K): ----- 0.289 ----- ----- ----- -0.430 RESID 28 (T): ----- -0.066 ----- ----- ----- -0.102 RESID 29 (R): ----- -0.416 ----- ----- ----- -0.638 RESID 30 (W): ----- 0.402 ----- ----- ----- 0.380 RESID 31 (C): ----- 0.418 ----- ----- ----- 0.011 RESID 32 (A): ----- -0.158 ----- ----- ----- 0.614 RESID 33 (Y): ----- -0.633 ----- ----- ----- 0.742 RESID 34 (Q): ----- -0.041 ----- ----- ----- 0.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 32 Average Difference: 0.017 +/- 0.337 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: 0.558 ppm Count: 31 Average Difference: -0.120 +/- 0.554 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.832 0.191 RESID 2 (C): H 8.318 8.318 8.166 0.152 RESID 3 (L): HA 4.481 4.481 4.575 -0.094 RESID 3 (L): H 8.769 8.769 8.425 0.344 RESID 4 (E): HA 4.263 4.263 4.574 -0.311 RESID 4 (E): H 7.766 7.766 8.349 -0.583 RESID 5 (I): HA 3.338 3.338 3.971 -0.633 RESID 5 (I): H 7.804 7.804 8.453 -0.649 RESID 6 (F): HA 3.754 3.754 4.036 -0.282 RESID 6 (F): H 8.774 8.774 9.029 -0.255 RESID 8 (A): HA 4.900 4.900 4.121 0.779 RESID 8 (A): H 8.493 8.493 8.594 -0.101 RESID 9 (C): HA 4.900 4.900 4.673 0.227 RESID 9 (C): H 8.448 8.448 8.014 0.434 RESID 10 (N): HA 5.231 5.231 5.157 0.074 RESID 10 (N): H 9.168 9.168 8.005 1.163 RESID 11 (P): HA 3.944 3.944 4.384 -0.440 RESID 12 (S): HA 4.508 4.508 4.460 0.048 RESID 12 (S): H 7.916 7.916 8.282 -0.366 RESID 13 (N): HA 4.743 4.743 4.932 -0.189 RESID 13 (N): H 7.724 7.724 8.017 -0.293 RESID 14 (D): HA 4.152 4.152 4.533 -0.381 RESID 14 (D): H 8.834 8.834 8.294 0.540 RESID 15 (Q): HA 4.699 4.699 4.236 0.463 RESID 15 (Q): H 8.151 8.151 8.061 0.090 RESID 16 (C): HA 4.638 4.638 4.284 0.354 RESID 16 (C): H 9.274 9.274 8.056 1.218 RESID 17 (C): HA 4.641 4.641 4.291 0.350 RESID 17 (C): H 9.389 9.389 9.165 0.224 RESID 18 (K): HA 4.322 4.322 4.573 -0.251 RESID 18 (K): H 9.082 9.082 7.906 1.176 RESID 19 (S): HA 4.350 4.350 4.628 -0.278 RESID 19 (S): H 9.115 9.115 7.998 1.117 RESID 20 (S): HA 4.796 4.796 4.609 0.187 RESID 20 (S): H 6.913 6.913 7.652 -0.739 RESID 21 (K): HA 3.965 3.965 4.588 -0.623 RESID 21 (K): H 8.131 8.131 8.013 0.118 RESID 22 (L): HA 4.970 4.970 5.178 -0.208 RESID 22 (L): H 7.031 7.031 8.020 -0.989 RESID 23 (V): HA 4.354 4.354 4.417 -0.063 RESID 23 (V): H 9.281 9.281 8.732 0.549 RESID 24 (C): HA 4.583 4.583 4.275 0.308 RESID 24 (C): H 9.634 9.634 8.747 0.887 RESID 25 (S): HA 4.431 4.431 4.274 0.157 RESID 25 (S): H 7.868 7.868 8.289 -0.421 RESID 26 (R): HA 3.948 3.948 4.170 -0.222 RESID 26 (R): H 9.077 9.077 8.771 0.306 RESID 27 (K): HA 4.428 4.428 4.149 0.279 RESID 27 (K): H 7.853 7.853 8.447 -0.594 RESID 28 (T): HA 3.923 3.923 4.086 -0.163 RESID 28 (T): H 7.455 7.455 7.327 0.128 RESID 29 (R): HA 3.937 3.937 4.335 -0.398 RESID 29 (R): H 7.417 7.417 7.939 -0.522 RESID 30 (W): HA 5.678 5.678 5.033 0.645 RESID 30 (W): H 7.258 7.258 6.360 0.898 RESID 31 (C): HA 4.900 4.900 4.409 0.491 RESID 31 (C): H 8.686 8.686 8.674 0.012 RESID 32 (A): HA 4.734 4.734 5.097 -0.363 RESID 32 (A): H 9.471 9.471 8.814 0.657 RESID 33 (Y): HA 4.900 4.900 5.742 -0.842 RESID 33 (Y): H 8.264 8.264 7.687 0.577 RESID 34 (Q): HA 4.394 4.394 4.703 -0.309 RESID 34 (Q): H 8.722 8.722 8.338 0.384 N HA C CA CB H RESID 3 (L): ----- -0.094 ----- ----- ----- 0.344 RESID 4 (E): ----- -0.311 ----- ----- ----- -0.583 RESID 5 (I): ----- -0.633 ----- ----- ----- -0.649 RESID 6 (F): ----- -0.282 ----- ----- ----- -0.255 RESID 8 (A): ----- 0.779 ----- ----- ----- -0.101 RESID 9 (C): ----- 0.227 ----- ----- ----- 0.434 RESID 10 (N): ----- 0.074 ----- ----- ----- 1.163 RESID 11 (P): ----- -0.440 ----- ----- ----- ----- RESID 12 (S): ----- 0.048 ----- ----- ----- -0.366 RESID 13 (N): ----- -0.189 ----- ----- ----- -0.293 RESID 14 (D): ----- -0.381 ----- ----- ----- 0.540 RESID 15 (Q): ----- 0.463 ----- ----- ----- 0.090 RESID 16 (C): ----- 0.354 ----- ----- ----- 1.218 RESID 17 (C): ----- 0.350 ----- ----- ----- 0.224 RESID 18 (K): ----- -0.251 ----- ----- ----- 1.176 RESID 19 (S): ----- -0.278 ----- ----- ----- 1.117 RESID 20 (S): ----- 0.187 ----- ----- ----- -0.739 RESID 21 (K): ----- -0.623 ----- ----- ----- 0.118 RESID 22 (L): ----- -0.208 ----- ----- ----- -0.989 RESID 23 (V): ----- -0.063 ----- ----- ----- 0.549 RESID 24 (C): ----- 0.308 ----- ----- ----- 0.887 RESID 25 (S): ----- 0.157 ----- ----- ----- -0.421 RESID 26 (R): ----- -0.222 ----- ----- ----- 0.306 RESID 27 (K): ----- 0.279 ----- ----- ----- -0.594 RESID 28 (T): ----- -0.163 ----- ----- ----- 0.128 RESID 29 (R): ----- -0.398 ----- ----- ----- -0.522 RESID 30 (W): ----- 0.645 ----- ----- ----- 0.898 RESID 31 (C): ----- 0.491 ----- ----- ----- 0.012 RESID 32 (A): ----- -0.363 ----- ----- ----- 0.657 RESID 33 (Y): ----- -0.842 ----- ----- ----- 0.577 RESID 34 (Q): ----- -0.309 ----- ----- ----- 0.384 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 32 Average Difference: 0.047 +/- 0.389 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: 0.634 ppm Count: 31 Average Difference: -0.176 +/- 0.619 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 5.023 5.023 4.826 0.197 RESID 2 (C): H 8.318 8.318 8.403 -0.085 RESID 3 (L): HA 4.481 4.481 4.466 0.015 RESID 3 (L): H 8.769 8.769 8.586 0.183 RESID 4 (E): HA 4.263 4.263 4.434 -0.171 RESID 4 (E): H 7.766 7.766 8.153 -0.387 RESID 5 (I): HA 3.338 3.338 3.730 -0.392 RESID 5 (I): H 7.804 7.804 8.321 -0.517 RESID 6 (F): HA 3.754 3.754 3.898 -0.144 RESID 6 (F): H 8.774 8.774 8.744 0.030 RESID 8 (A): HA 4.900 4.900 4.150 0.750 RESID 8 (A): H 8.493 8.493 8.524 -0.031 RESID 9 (C): HA 4.900 4.900 4.657 0.243 RESID 9 (C): H 8.448 8.448 8.174 0.274 RESID 10 (N): HA 5.231 5.231 5.080 0.151 RESID 10 (N): H 9.168 9.168 8.288 0.880 RESID 11 (P): HA 3.944 3.944 4.387 -0.443 RESID 12 (S): HA 4.508 4.508 4.375 0.133 RESID 12 (S): H 7.916 7.916 7.876 0.040 RESID 13 (N): HA 4.743 4.743 4.990 -0.247 RESID 13 (N): H 7.724 7.724 8.145 -0.421 RESID 14 (D): HA 4.152 4.152 4.589 -0.437 RESID 14 (D): H 8.834 8.834 7.797 1.037 RESID 15 (Q): HA 4.699 4.699 4.101 0.598 RESID 15 (Q): H 8.151 8.151 8.019 0.132 RESID 16 (C): HA 4.638 4.638 4.347 0.291 RESID 16 (C): H 9.274 9.274 8.106 1.168 RESID 17 (C): HA 4.641 4.641 4.264 0.377 RESID 17 (C): H 9.389 9.389 9.143 0.245 RESID 18 (K): HA 4.322 4.322 4.514 -0.192 RESID 18 (K): H 9.082 9.082 8.148 0.934 RESID 19 (S): HA 4.350 4.350 4.539 -0.189 RESID 19 (S): H 9.115 9.115 8.093 1.022 RESID 20 (S): HA 4.796 4.796 4.570 0.226 RESID 20 (S): H 6.913 6.913 7.661 -0.748 RESID 21 (K): HA 3.965 3.965 4.503 -0.538 RESID 21 (K): H 8.131 8.131 8.112 0.019 RESID 22 (L): HA 4.970 4.970 4.989 -0.019 RESID 22 (L): H 7.031 7.031 8.096 -1.065 RESID 23 (V): HA 4.354 4.354 4.549 -0.195 RESID 23 (V): H 9.281 9.281 8.807 0.474 RESID 24 (C): HA 4.583 4.583 4.246 0.337 RESID 24 (C): H 9.634 9.634 8.828 0.806 RESID 25 (S): HA 4.431 4.431 4.221 0.210 RESID 25 (S): H 7.868 7.868 8.080 -0.212 RESID 26 (R): HA 3.948 3.948 4.194 -0.246 RESID 26 (R): H 9.077 9.077 8.652 0.425 RESID 27 (K): HA 4.428 4.428 4.113 0.315 RESID 27 (K): H 7.853 7.853 8.399 -0.546 RESID 28 (T): HA 3.923 3.923 4.011 -0.088 RESID 28 (T): H 7.455 7.455 7.151 0.304 RESID 29 (R): HA 3.937 3.937 4.310 -0.373 RESID 29 (R): H 7.417 7.417 7.789 -0.372 RESID 30 (W): HA 5.678 5.678 5.138 0.540 RESID 30 (W): H 7.258 7.258 6.615 0.643 RESID 31 (C): HA 4.900 4.900 4.290 0.610 RESID 31 (C): H 8.686 8.686 8.595 0.091 RESID 32 (A): HA 4.734 4.734 4.743 -0.009 RESID 32 (A): H 9.471 9.471 8.468 1.003 RESID 33 (Y): HA 4.900 4.900 4.743 0.157 RESID 33 (Y): H 8.264 8.264 8.628 -0.364 RESID 34 (Q): HA 4.394 4.394 4.420 -0.026 RESID 34 (Q): H 8.722 8.722 8.337 0.385 N HA C CA CB H RESID 3 (L): ----- 0.015 ----- ----- ----- 0.183 RESID 4 (E): ----- -0.171 ----- ----- ----- -0.387 RESID 5 (I): ----- -0.392 ----- ----- ----- -0.517 RESID 6 (F): ----- -0.144 ----- ----- ----- 0.030 RESID 8 (A): ----- 0.750 ----- ----- ----- -0.031 RESID 9 (C): ----- 0.243 ----- ----- ----- 0.274 RESID 10 (N): ----- 0.151 ----- ----- ----- 0.880 RESID 11 (P): ----- -0.443 ----- ----- ----- ----- RESID 12 (S): ----- 0.133 ----- ----- ----- 0.040 RESID 13 (N): ----- -0.247 ----- ----- ----- -0.421 RESID 14 (D): ----- -0.437 ----- ----- ----- 1.037 RESID 15 (Q): ----- 0.598 ----- ----- ----- 0.132 RESID 16 (C): ----- 0.291 ----- ----- ----- 1.168 RESID 17 (C): ----- 0.377 ----- ----- ----- 0.245 RESID 18 (K): ----- -0.192 ----- ----- ----- 0.934 RESID 19 (S): ----- -0.189 ----- ----- ----- 1.022 RESID 20 (S): ----- 0.226 ----- ----- ----- -0.748 RESID 21 (K): ----- -0.538 ----- ----- ----- 0.019 RESID 22 (L): ----- -0.019 ----- ----- ----- -1.065 RESID 23 (V): ----- -0.195 ----- ----- ----- 0.474 RESID 24 (C): ----- 0.337 ----- ----- ----- 0.806 RESID 25 (S): ----- 0.210 ----- ----- ----- -0.212 RESID 26 (R): ----- -0.246 ----- ----- ----- 0.425 RESID 27 (K): ----- 0.315 ----- ----- ----- -0.546 RESID 28 (T): ----- -0.088 ----- ----- ----- 0.304 RESID 29 (R): ----- -0.373 ----- ----- ----- -0.372 RESID 30 (W): ----- 0.540 ----- ----- ----- 0.643 RESID 31 (C): ----- 0.610 ----- ----- ----- 0.091 RESID 32 (A): ----- -0.009 ----- ----- ----- 1.003 RESID 33 (Y): ----- 0.157 ----- ----- ----- -0.364 RESID 34 (Q): ----- -0.026 ----- ----- ----- 0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 32 Average Difference: -0.045 +/- 0.335 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: 0.595 ppm Count: 31 Average Difference: -0.172 +/- 0.578 ppm