For BMRB entry 18542: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.476 -0.505 RESID 2 (V): CA 65.390 65.390 63.625 1.765 RESID 2 (V): H 8.651 8.651 8.539 0.112 RESID 3 (G): CA 50.820 50.820 46.900 3.920 RESID 3 (G): H 9.014 9.014 8.368 0.646 RESID 4 (F): HA 4.288 4.288 4.544 -0.256 RESID 4 (F): CA 61.890 61.890 58.838 3.052 RESID 4 (F): H 7.829 7.829 7.910 -0.081 RESID 5 (F): HA 4.113 4.113 4.358 -0.245 RESID 5 (F): CA 60.900 60.900 61.391 -0.491 RESID 5 (F): H 7.706 7.706 8.278 -0.572 RESID 6 (K): HA 4.016 4.016 4.060 -0.044 RESID 6 (K): CA 58.650 58.650 59.043 -0.393 RESID 6 (K): H 8.272 8.272 7.959 0.313 RESID 7 (R): HA 4.080 4.080 4.459 -0.379 RESID 7 (R): CA 58.710 58.710 57.503 1.207 RESID 7 (R): H 7.908 7.908 7.414 0.494 RESID 8 (Q): HA 4.080 4.080 4.407 -0.327 RESID 8 (Q): CA 58.650 58.650 58.021 0.629 RESID 8 (Q): H 7.935 7.935 8.463 -0.528 RESID 9 (Y): HA 4.076 4.076 4.245 -0.169 RESID 9 (Y): CA 69.560 69.560 61.865 7.695 RESID 9 (Y): H 8.270 8.270 8.885 -0.615 RESID 10 (K): HA 3.822 3.822 4.122 -0.300 RESID 10 (K): CA 63.700 63.700 59.837 3.863 RESID 10 (K): H 7.938 7.938 7.903 0.035 RESID 11 (E): HA 4.018 4.018 4.315 -0.297 RESID 11 (E): CA 58.650 58.650 59.072 -0.422 RESID 11 (E): H 7.906 7.906 7.731 0.175 RESID 12 (M): HA 4.194 4.194 4.312 -0.118 RESID 12 (M): CA 56.900 56.900 56.749 0.151 RESID 12 (M): H 8.022 8.022 8.211 -0.189 RESID 13 (M): HA 4.194 4.194 4.218 -0.024 RESID 13 (M): CA 56.900 56.900 57.842 -0.942 RESID 13 (M): H 8.022 8.022 7.865 0.157 RESID 14 (E): HA 4.175 4.175 4.007 0.168 RESID 14 (E): CA 57.400 57.400 58.985 -1.585 RESID 14 (E): H 7.841 7.841 8.093 -0.252 RESID 15 (E): HA 4.181 4.181 4.184 -0.003 RESID 15 (E): CA 57.340 57.340 58.289 -0.949 RESID 15 (E): H 8.095 8.095 7.855 0.240 RESID 16 (A): HA 4.236 4.236 4.403 -0.167 RESID 16 (A): CA 52.950 52.950 53.329 -0.379 RESID 16 (A): H 8.184 8.184 7.676 0.508 RESID 17 (N): HA 4.630 4.630 4.622 0.008 RESID 17 (N): CA 55.150 55.150 53.591 1.559 RESID 17 (N): H 8.204 8.204 7.698 0.506 RESID 18 (G): CA 45.390 45.390 44.516 0.874 RESID 18 (G): H 8.185 8.185 7.859 0.326 RESID 19 (Q): HA 4.331 4.331 4.047 0.284 RESID 19 (Q): CA 55.690 55.690 58.567 -2.877 RESID 19 (Q): H 8.095 8.095 8.059 0.036 RESID 20 (I): HA 4.140 4.140 4.235 -0.095 RESID 20 (I): CA 57.500 57.500 60.740 -3.240 RESID 20 (I): H 8.072 8.072 7.998 0.074 RESID 21 (A): HA 4.588 4.588 4.803 -0.215 RESID 21 (A): CA 50.430 50.430 49.742 0.688 RESID 21 (A): H 8.363 8.363 7.361 1.002 RESID 22 (P): HA 4.387 4.387 4.312 0.075 RESID 23 (E): HA 4.222 4.222 4.068 0.154 RESID 23 (E): CA 56.790 56.790 57.828 -1.038 RESID 23 (E): H 8.572 8.572 8.148 0.424 RESID 24 (N): HA 4.702 4.702 4.449 0.253 RESID 24 (N): H 8.424 8.424 7.572 0.852 RESID 25 (G): CA 45.390 45.390 45.052 0.338 RESID 25 (G): H 8.334 8.334 8.347 -0.013 RESID 26 (T): HA 4.319 4.319 4.297 0.022 RESID 26 (T): CA 61.830 61.830 63.925 -2.095 RESID 26 (T): H 8.025 8.025 8.249 -0.224 RESID 27 (Q): HA 4.393 4.393 4.604 -0.211 RESID 27 (Q): CA 55.580 55.580 54.579 1.001 RESID 27 (Q): H 8.415 8.415 7.744 0.671 RESID 28 (T): HA 4.503 4.503 4.472 0.031 RESID 28 (T): CA 62.760 62.760 62.137 0.623 RESID 28 (T): H 8.260 8.260 7.983 0.277 RESID 30 (S): HA 4.703 4.703 4.343 0.360 RESID 30 (S): H 8.404 8.404 8.285 0.119 RESID 33 (S): HA 4.428 4.428 4.339 0.089 RESID 33 (S): CA 63.040 63.040 60.371 2.668 RESID 33 (S): H 8.322 8.322 8.185 0.137 RESID 34 (E): HA 4.315 4.315 4.349 -0.034 RESID 34 (E): CA 56.570 56.570 56.868 -0.298 RESID 34 (E): H 8.404 8.404 7.614 0.790 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.920 ----- 0.646 RESID 4 (F): ----- -0.256 ----- 3.052 ----- -0.081 RESID 5 (F): ----- -0.245 ----- -0.491 ----- -0.572 RESID 6 (K): ----- -0.044 ----- -0.393 ----- 0.313 RESID 7 (R): ----- -0.379 ----- 1.207 ----- 0.494 RESID 8 (Q): ----- -0.327 ----- 0.629 ----- -0.528 RESID 9 (Y): ----- -0.169 ----- 7.695 ----- -0.615 RESID 10 (K): ----- -0.300 ----- 3.863 ----- 0.035 RESID 11 (E): ----- -0.297 ----- -0.422 ----- 0.175 RESID 12 (M): ----- -0.118 ----- 0.151 ----- -0.189 RESID 13 (M): ----- -0.024 ----- -0.942 ----- 0.157 RESID 14 (E): ----- 0.168 ----- -1.585 ----- -0.252 RESID 15 (E): ----- -0.003 ----- -0.949 ----- 0.240 RESID 16 (A): ----- -0.167 ----- -0.379 ----- 0.508 RESID 17 (N): ----- 0.008 ----- 1.559 ----- 0.506 RESID 18 (G): ----- ----- ----- 0.874 ----- 0.326 RESID 19 (Q): ----- 0.284 ----- -2.877 ----- 0.036 RESID 20 (I): ----- -0.095 ----- -3.240 ----- 0.074 RESID 21 (A): ----- -0.215 ----- 0.688 ----- 1.002 RESID 22 (P): ----- 0.075 ----- ----- ----- ----- RESID 23 (E): ----- 0.154 ----- -1.038 ----- 0.424 RESID 24 (N): ----- 0.253 ----- ----- ----- 0.852 RESID 25 (G): ----- ----- ----- 0.338 ----- -0.013 RESID 26 (T): ----- 0.022 ----- -2.095 ----- -0.224 RESID 27 (Q): ----- -0.211 ----- 1.001 ----- 0.671 RESID 28 (T): ----- 0.031 ----- 0.623 ----- 0.277 RESID 30 (S): ----- 0.360 ----- ----- ----- 0.119 RESID 33 (S): ----- 0.089 ----- 2.668 ----- 0.137 RESID 34 (E): ----- -0.034 ----- -0.298 ----- 0.790 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 33 Average Difference: 0.032 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.321 ppm Count: 27 Average Difference: -0.568 +/- 2.293 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: 0.445 ppm Count: 29 Average Difference: -0.187 +/- 0.411 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.481 -0.510 RESID 2 (V): CA 65.390 65.390 63.624 1.766 RESID 2 (V): H 8.651 8.651 8.536 0.115 RESID 3 (G): CA 50.820 50.820 46.864 3.956 RESID 3 (G): H 9.014 9.014 8.369 0.645 RESID 4 (F): HA 4.288 4.288 4.554 -0.266 RESID 4 (F): CA 61.890 61.890 58.891 2.999 RESID 4 (F): H 7.829 7.829 7.874 -0.045 RESID 5 (F): HA 4.113 4.113 4.327 -0.214 RESID 5 (F): CA 60.900 60.900 61.377 -0.477 RESID 5 (F): H 7.706 7.706 8.257 -0.551 RESID 6 (K): HA 4.016 4.016 3.997 0.019 RESID 6 (K): CA 58.650 58.650 59.971 -1.321 RESID 6 (K): H 8.272 8.272 7.879 0.393 RESID 7 (R): HA 4.080 4.080 4.446 -0.366 RESID 7 (R): CA 58.710 58.710 57.552 1.158 RESID 7 (R): H 7.908 7.908 7.475 0.433 RESID 8 (Q): HA 4.080 4.080 4.315 -0.235 RESID 8 (Q): CA 58.650 58.650 58.293 0.357 RESID 8 (Q): H 7.935 7.935 8.416 -0.481 RESID 9 (Y): HA 4.076 4.076 4.184 -0.108 RESID 9 (Y): CA 69.560 69.560 61.968 7.592 RESID 9 (Y): H 8.270 8.270 8.722 -0.452 RESID 10 (K): HA 3.822 3.822 4.140 -0.318 RESID 10 (K): CA 63.700 63.700 59.823 3.877 RESID 10 (K): H 7.938 7.938 7.837 0.101 RESID 11 (E): HA 4.018 4.018 4.169 -0.151 RESID 11 (E): CA 58.650 58.650 58.993 -0.343 RESID 11 (E): H 7.906 7.906 7.718 0.188 RESID 12 (M): HA 4.194 4.194 4.606 -0.412 RESID 12 (M): CA 56.900 56.900 57.561 -0.661 RESID 12 (M): H 8.022 8.022 8.203 -0.181 RESID 13 (M): HA 4.194 4.194 4.200 -0.006 RESID 13 (M): CA 56.900 56.900 58.118 -1.218 RESID 13 (M): H 8.022 8.022 7.911 0.111 RESID 14 (E): HA 4.175 4.175 4.079 0.096 RESID 14 (E): CA 57.400 57.400 58.866 -1.466 RESID 14 (E): H 7.841 7.841 8.016 -0.175 RESID 15 (E): HA 4.181 4.181 4.297 -0.116 RESID 15 (E): CA 57.340 57.340 58.256 -0.916 RESID 15 (E): H 8.095 8.095 7.852 0.243 RESID 16 (A): HA 4.236 4.236 4.392 -0.156 RESID 16 (A): CA 52.950 52.950 53.261 -0.311 RESID 16 (A): H 8.184 8.184 7.716 0.468 RESID 17 (N): HA 4.630 4.630 4.616 0.014 RESID 17 (N): CA 55.150 55.150 53.695 1.455 RESID 17 (N): H 8.204 8.204 7.677 0.527 RESID 18 (G): CA 45.390 45.390 44.513 0.877 RESID 18 (G): H 8.185 8.185 7.673 0.512 RESID 19 (Q): HA 4.331 4.331 4.039 0.292 RESID 19 (Q): CA 55.690 55.690 58.530 -2.840 RESID 19 (Q): H 8.095 8.095 8.076 0.019 RESID 20 (I): HA 4.140 4.140 4.236 -0.096 RESID 20 (I): CA 57.500 57.500 60.726 -3.226 RESID 20 (I): H 8.072 8.072 7.997 0.075 RESID 21 (A): HA 4.588 4.588 4.798 -0.210 RESID 21 (A): CA 50.430 50.430 49.757 0.673 RESID 21 (A): H 8.363 8.363 7.359 1.004 RESID 22 (P): HA 4.387 4.387 4.318 0.069 RESID 23 (E): HA 4.222 4.222 4.077 0.145 RESID 23 (E): CA 56.790 56.790 57.971 -1.181 RESID 23 (E): H 8.572 8.572 8.093 0.479 RESID 24 (N): HA 4.702 4.702 4.391 0.311 RESID 24 (N): H 8.424 8.424 7.508 0.916 RESID 25 (G): CA 45.390 45.390 45.032 0.358 RESID 25 (G): H 8.334 8.334 8.358 -0.024 RESID 26 (T): HA 4.319 4.319 4.202 0.117 RESID 26 (T): CA 61.830 61.830 64.546 -2.716 RESID 26 (T): H 8.025 8.025 8.182 -0.157 RESID 27 (Q): HA 4.393 4.393 4.500 -0.107 RESID 27 (Q): CA 55.580 55.580 55.604 -0.024 RESID 27 (Q): H 8.415 8.415 8.340 0.075 RESID 28 (T): HA 4.503 4.503 4.356 0.147 RESID 28 (T): CA 62.760 62.760 61.323 1.437 RESID 28 (T): H 8.260 8.260 7.915 0.345 RESID 30 (S): HA 4.703 4.703 4.397 0.306 RESID 30 (S): H 8.404 8.404 8.173 0.231 RESID 33 (S): HA 4.428 4.428 4.250 0.178 RESID 33 (S): CA 63.040 63.040 59.842 3.198 RESID 33 (S): H 8.322 8.322 8.417 -0.095 RESID 34 (E): HA 4.315 4.315 4.334 -0.019 RESID 34 (E): CA 56.570 56.570 57.531 -0.961 RESID 34 (E): H 8.404 8.404 8.369 0.035 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.956 ----- 0.645 RESID 4 (F): ----- -0.266 ----- 2.999 ----- -0.045 RESID 5 (F): ----- -0.214 ----- -0.477 ----- -0.551 RESID 6 (K): ----- 0.019 ----- -1.321 ----- 0.393 RESID 7 (R): ----- -0.366 ----- 1.158 ----- 0.433 RESID 8 (Q): ----- -0.235 ----- 0.357 ----- -0.481 RESID 9 (Y): ----- -0.108 ----- 7.592 ----- -0.452 RESID 10 (K): ----- -0.318 ----- 3.877 ----- 0.101 RESID 11 (E): ----- -0.151 ----- -0.343 ----- 0.188 RESID 12 (M): ----- -0.412 ----- -0.661 ----- -0.181 RESID 13 (M): ----- -0.006 ----- -1.218 ----- 0.111 RESID 14 (E): ----- 0.096 ----- -1.466 ----- -0.175 RESID 15 (E): ----- -0.116 ----- -0.916 ----- 0.243 RESID 16 (A): ----- -0.156 ----- -0.311 ----- 0.468 RESID 17 (N): ----- 0.014 ----- 1.455 ----- 0.527 RESID 18 (G): ----- ----- ----- 0.877 ----- 0.512 RESID 19 (Q): ----- 0.292 ----- -2.840 ----- 0.019 RESID 20 (I): ----- -0.096 ----- -3.226 ----- 0.075 RESID 21 (A): ----- -0.210 ----- 0.673 ----- 1.004 RESID 22 (P): ----- 0.069 ----- ----- ----- ----- RESID 23 (E): ----- 0.145 ----- -1.181 ----- 0.479 RESID 24 (N): ----- 0.311 ----- ----- ----- 0.916 RESID 25 (G): ----- ----- ----- 0.358 ----- -0.024 RESID 26 (T): ----- 0.117 ----- -2.716 ----- -0.157 RESID 27 (Q): ----- -0.107 ----- -0.024 ----- 0.075 RESID 28 (T): ----- 0.147 ----- 1.437 ----- 0.345 RESID 30 (S): ----- 0.306 ----- ----- ----- 0.231 RESID 33 (S): ----- 0.178 ----- 3.198 ----- -0.095 RESID 34 (E): ----- -0.019 ----- -0.961 ----- 0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 33 Average Difference: 0.020 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.380 ppm Count: 27 Average Difference: -0.446 +/- 2.382 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: 0.405 ppm Count: 29 Average Difference: -0.164 +/- 0.376 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.447 -0.476 RESID 2 (V): CA 65.390 65.390 63.347 2.043 RESID 2 (V): H 8.651 8.651 8.520 0.131 RESID 3 (G): CA 50.820 50.820 46.754 4.066 RESID 3 (G): H 9.014 9.014 8.409 0.605 RESID 4 (F): HA 4.288 4.288 4.576 -0.288 RESID 4 (F): CA 61.890 61.890 58.834 3.056 RESID 4 (F): H 7.829 7.829 7.870 -0.041 RESID 5 (F): HA 4.113 4.113 4.312 -0.199 RESID 5 (F): CA 60.900 60.900 61.136 -0.236 RESID 5 (F): H 7.706 7.706 8.308 -0.602 RESID 6 (K): HA 4.016 4.016 4.091 -0.075 RESID 6 (K): CA 58.650 58.650 59.342 -0.692 RESID 6 (K): H 8.272 8.272 8.143 0.129 RESID 7 (R): HA 4.080 4.080 4.558 -0.478 RESID 7 (R): CA 58.710 58.710 56.758 1.952 RESID 7 (R): H 7.908 7.908 7.559 0.349 RESID 8 (Q): HA 4.080 4.080 4.238 -0.158 RESID 8 (Q): CA 58.650 58.650 58.441 0.209 RESID 8 (Q): H 7.935 7.935 8.351 -0.416 RESID 9 (Y): HA 4.076 4.076 4.360 -0.284 RESID 9 (Y): CA 69.560 69.560 61.482 8.078 RESID 9 (Y): H 8.270 8.270 8.746 -0.476 RESID 10 (K): HA 3.822 3.822 4.201 -0.379 RESID 10 (K): CA 63.700 63.700 58.975 4.725 RESID 10 (K): H 7.938 7.938 7.812 0.126 RESID 11 (E): HA 4.018 4.018 4.222 -0.204 RESID 11 (E): CA 58.650 58.650 58.802 -0.152 RESID 11 (E): H 7.906 7.906 7.671 0.235 RESID 12 (M): HA 4.194 4.194 4.370 -0.176 RESID 12 (M): CA 56.900 56.900 58.498 -1.598 RESID 12 (M): H 8.022 8.022 8.290 -0.268 RESID 13 (M): HA 4.194 4.194 4.164 0.030 RESID 13 (M): CA 56.900 56.900 58.483 -1.583 RESID 13 (M): H 8.022 8.022 7.838 0.184 RESID 14 (E): HA 4.175 4.175 4.075 0.100 RESID 14 (E): CA 57.400 57.400 59.114 -1.714 RESID 14 (E): H 7.841 7.841 7.856 -0.015 RESID 15 (E): HA 4.181 4.181 4.195 -0.014 RESID 15 (E): CA 57.340 57.340 58.630 -1.290 RESID 15 (E): H 8.095 8.095 7.784 0.311 RESID 16 (A): HA 4.236 4.236 4.399 -0.163 RESID 16 (A): CA 52.950 52.950 53.292 -0.342 RESID 16 (A): H 8.184 8.184 7.664 0.520 RESID 17 (N): HA 4.630 4.630 4.653 -0.023 RESID 17 (N): CA 55.150 55.150 53.526 1.624 RESID 17 (N): H 8.204 8.204 7.678 0.526 RESID 18 (G): CA 45.390 45.390 44.459 0.931 RESID 18 (G): H 8.185 8.185 7.580 0.605 RESID 19 (Q): HA 4.331 4.331 4.036 0.295 RESID 19 (Q): CA 55.690 55.690 58.659 -2.969 RESID 19 (Q): H 8.095 8.095 8.114 -0.019 RESID 20 (I): HA 4.140 4.140 4.219 -0.079 RESID 20 (I): CA 57.500 57.500 60.805 -3.305 RESID 20 (I): H 8.072 8.072 8.032 0.040 RESID 21 (A): HA 4.588 4.588 4.799 -0.211 RESID 21 (A): CA 50.430 50.430 49.734 0.696 RESID 21 (A): H 8.363 8.363 7.365 0.998 RESID 22 (P): HA 4.387 4.387 4.319 0.068 RESID 23 (E): HA 4.222 4.222 4.071 0.151 RESID 23 (E): CA 56.790 56.790 58.026 -1.236 RESID 23 (E): H 8.572 8.572 8.210 0.362 RESID 24 (N): HA 4.702 4.702 4.426 0.276 RESID 24 (N): H 8.424 8.424 7.570 0.854 RESID 25 (G): CA 45.390 45.390 45.211 0.179 RESID 25 (G): H 8.334 8.334 8.212 0.122 RESID 26 (T): HA 4.319 4.319 4.329 -0.010 RESID 26 (T): CA 61.830 61.830 64.399 -2.569 RESID 26 (T): H 8.025 8.025 8.302 -0.277 RESID 27 (Q): HA 4.393 4.393 4.507 -0.114 RESID 27 (Q): CA 55.580 55.580 55.536 0.044 RESID 27 (Q): H 8.415 8.415 7.864 0.551 RESID 28 (T): HA 4.503 4.503 4.435 0.068 RESID 28 (T): CA 62.760 62.760 62.515 0.245 RESID 28 (T): H 8.260 8.260 8.025 0.235 RESID 30 (S): HA 4.703 4.703 4.621 0.082 RESID 30 (S): H 8.404 8.404 8.210 0.194 RESID 33 (S): HA 4.428 4.428 4.349 0.079 RESID 33 (S): CA 63.040 63.040 60.189 2.851 RESID 33 (S): H 8.322 8.322 8.436 -0.114 RESID 34 (E): HA 4.315 4.315 4.322 -0.007 RESID 34 (E): CA 56.570 56.570 56.700 -0.130 RESID 34 (E): H 8.404 8.404 8.257 0.147 N HA C CA CB H RESID 3 (G): ----- ----- ----- 4.066 ----- 0.605 RESID 4 (F): ----- -0.288 ----- 3.056 ----- -0.041 RESID 5 (F): ----- -0.199 ----- -0.236 ----- -0.602 RESID 6 (K): ----- -0.075 ----- -0.692 ----- 0.129 RESID 7 (R): ----- -0.478 ----- 1.952 ----- 0.349 RESID 8 (Q): ----- -0.158 ----- 0.209 ----- -0.416 RESID 9 (Y): ----- -0.284 ----- 8.078 ----- -0.476 RESID 10 (K): ----- -0.379 ----- 4.725 ----- 0.126 RESID 11 (E): ----- -0.204 ----- -0.152 ----- 0.235 RESID 12 (M): ----- -0.176 ----- -1.598 ----- -0.268 RESID 13 (M): ----- 0.030 ----- -1.583 ----- 0.184 RESID 14 (E): ----- 0.100 ----- -1.714 ----- -0.015 RESID 15 (E): ----- -0.014 ----- -1.290 ----- 0.311 RESID 16 (A): ----- -0.163 ----- -0.342 ----- 0.520 RESID 17 (N): ----- -0.023 ----- 1.624 ----- 0.526 RESID 18 (G): ----- ----- ----- 0.931 ----- 0.605 RESID 19 (Q): ----- 0.295 ----- -2.969 ----- -0.019 RESID 20 (I): ----- -0.079 ----- -3.305 ----- 0.040 RESID 21 (A): ----- -0.211 ----- 0.696 ----- 0.998 RESID 22 (P): ----- 0.068 ----- ----- ----- ----- RESID 23 (E): ----- 0.151 ----- -1.236 ----- 0.362 RESID 24 (N): ----- 0.276 ----- ----- ----- 0.854 RESID 25 (G): ----- ----- ----- 0.179 ----- 0.122 RESID 26 (T): ----- -0.010 ----- -2.569 ----- -0.277 RESID 27 (Q): ----- -0.114 ----- 0.044 ----- 0.551 RESID 28 (T): ----- 0.068 ----- 0.245 ----- 0.235 RESID 30 (S): ----- 0.082 ----- ----- ----- 0.194 RESID 33 (S): ----- 0.079 ----- 2.851 ----- -0.114 RESID 34 (E): ----- -0.007 ----- -0.130 ----- 0.147 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 33 Average Difference: 0.039 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.523 ppm Count: 27 Average Difference: -0.477 +/- 2.525 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: 0.409 ppm Count: 29 Average Difference: -0.172 +/- 0.378 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.450 -0.479 RESID 2 (V): CA 65.390 65.390 63.502 1.888 RESID 2 (V): H 8.651 8.651 8.573 0.078 RESID 3 (G): CA 50.820 50.820 46.887 3.933 RESID 3 (G): H 9.014 9.014 8.440 0.574 RESID 4 (F): HA 4.288 4.288 4.566 -0.278 RESID 4 (F): CA 61.890 61.890 58.829 3.061 RESID 4 (F): H 7.829 7.829 7.920 -0.091 RESID 5 (F): HA 4.113 4.113 4.350 -0.237 RESID 5 (F): CA 60.900 60.900 61.389 -0.489 RESID 5 (F): H 7.706 7.706 8.315 -0.609 RESID 6 (K): HA 4.016 4.016 4.139 -0.123 RESID 6 (K): CA 58.650 58.650 58.911 -0.261 RESID 6 (K): H 8.272 8.272 7.820 0.452 RESID 7 (R): HA 4.080 4.080 4.593 -0.513 RESID 7 (R): CA 58.710 58.710 56.357 2.353 RESID 7 (R): H 7.908 7.908 7.510 0.398 RESID 8 (Q): HA 4.080 4.080 4.416 -0.336 RESID 8 (Q): CA 58.650 58.650 57.835 0.815 RESID 8 (Q): H 7.935 7.935 8.424 -0.489 RESID 9 (Y): HA 4.076 4.076 4.279 -0.203 RESID 9 (Y): CA 69.560 69.560 61.742 7.819 RESID 9 (Y): H 8.270 8.270 8.838 -0.568 RESID 10 (K): HA 3.822 3.822 4.121 -0.299 RESID 10 (K): CA 63.700 63.700 59.828 3.872 RESID 10 (K): H 7.938 7.938 7.910 0.028 RESID 11 (E): HA 4.018 4.018 4.153 -0.135 RESID 11 (E): CA 58.650 58.650 58.855 -0.205 RESID 11 (E): H 7.906 7.906 7.695 0.211 RESID 12 (M): HA 4.194 4.194 4.345 -0.151 RESID 12 (M): CA 56.900 56.900 58.752 -1.852 RESID 12 (M): H 8.022 8.022 8.195 -0.173 RESID 13 (M): HA 4.194 4.194 4.178 0.016 RESID 13 (M): CA 56.900 56.900 58.534 -1.634 RESID 13 (M): H 8.022 8.022 7.831 0.191 RESID 14 (E): HA 4.175 4.175 4.082 0.093 RESID 14 (E): CA 57.400 57.400 58.767 -1.367 RESID 14 (E): H 7.841 7.841 8.021 -0.180 RESID 15 (E): HA 4.181 4.181 4.305 -0.124 RESID 15 (E): CA 57.340 57.340 58.199 -0.859 RESID 15 (E): H 8.095 8.095 7.839 0.256 RESID 16 (A): HA 4.236 4.236 4.373 -0.137 RESID 16 (A): CA 52.950 52.950 53.339 -0.389 RESID 16 (A): H 8.184 8.184 7.713 0.471 RESID 17 (N): HA 4.630 4.630 4.632 -0.002 RESID 17 (N): CA 55.150 55.150 53.708 1.442 RESID 17 (N): H 8.204 8.204 7.655 0.549 RESID 18 (G): CA 45.390 45.390 44.504 0.886 RESID 18 (G): H 8.185 8.185 7.614 0.571 RESID 19 (Q): HA 4.331 4.331 4.026 0.305 RESID 19 (Q): CA 55.690 55.690 58.440 -2.750 RESID 19 (Q): H 8.095 8.095 8.014 0.081 RESID 20 (I): HA 4.140 4.140 4.236 -0.096 RESID 20 (I): CA 57.500 57.500 60.747 -3.247 RESID 20 (I): H 8.072 8.072 8.004 0.068 RESID 21 (A): HA 4.588 4.588 4.803 -0.215 RESID 21 (A): CA 50.430 50.430 49.721 0.709 RESID 21 (A): H 8.363 8.363 7.362 1.001 RESID 22 (P): HA 4.387 4.387 4.333 0.054 RESID 23 (E): HA 4.222 4.222 4.109 0.113 RESID 23 (E): CA 56.790 56.790 57.879 -1.089 RESID 23 (E): H 8.572 8.572 8.221 0.351 RESID 24 (N): HA 4.702 4.702 4.419 0.283 RESID 24 (N): H 8.424 8.424 7.565 0.859 RESID 25 (G): CA 45.390 45.390 45.310 0.080 RESID 25 (G): H 8.334 8.334 8.250 0.084 RESID 26 (T): HA 4.319 4.319 4.304 0.015 RESID 26 (T): CA 61.830 61.830 63.615 -1.785 RESID 26 (T): H 8.025 8.025 8.074 -0.049 RESID 27 (Q): HA 4.393 4.393 4.477 -0.084 RESID 27 (Q): CA 55.580 55.580 55.495 0.085 RESID 27 (Q): H 8.415 8.415 8.079 0.336 RESID 28 (T): HA 4.503 4.503 4.433 0.070 RESID 28 (T): CA 62.760 62.760 62.703 0.057 RESID 28 (T): H 8.260 8.260 8.046 0.214 RESID 30 (S): HA 4.703 4.703 4.413 0.290 RESID 30 (S): H 8.404 8.404 8.216 0.188 RESID 33 (S): HA 4.428 4.428 4.311 0.117 RESID 33 (S): CA 63.040 63.040 60.158 2.882 RESID 33 (S): H 8.322 8.322 8.486 -0.164 RESID 34 (E): HA 4.315 4.315 4.347 -0.032 RESID 34 (E): CA 56.570 56.570 56.616 -0.046 RESID 34 (E): H 8.404 8.404 7.645 0.759 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.933 ----- 0.574 RESID 4 (F): ----- -0.278 ----- 3.061 ----- -0.091 RESID 5 (F): ----- -0.237 ----- -0.489 ----- -0.609 RESID 6 (K): ----- -0.123 ----- -0.261 ----- 0.452 RESID 7 (R): ----- -0.513 ----- 2.353 ----- 0.398 RESID 8 (Q): ----- -0.336 ----- 0.815 ----- -0.489 RESID 9 (Y): ----- -0.203 ----- 7.819 ----- -0.568 RESID 10 (K): ----- -0.299 ----- 3.872 ----- 0.028 RESID 11 (E): ----- -0.135 ----- -0.205 ----- 0.211 RESID 12 (M): ----- -0.151 ----- -1.852 ----- -0.173 RESID 13 (M): ----- 0.016 ----- -1.634 ----- 0.191 RESID 14 (E): ----- 0.093 ----- -1.367 ----- -0.180 RESID 15 (E): ----- -0.124 ----- -0.859 ----- 0.256 RESID 16 (A): ----- -0.137 ----- -0.389 ----- 0.471 RESID 17 (N): ----- -0.002 ----- 1.442 ----- 0.549 RESID 18 (G): ----- ----- ----- 0.886 ----- 0.571 RESID 19 (Q): ----- 0.305 ----- -2.750 ----- 0.081 RESID 20 (I): ----- -0.096 ----- -3.247 ----- 0.068 RESID 21 (A): ----- -0.215 ----- 0.709 ----- 1.001 RESID 22 (P): ----- 0.054 ----- ----- ----- ----- RESID 23 (E): ----- 0.113 ----- -1.089 ----- 0.351 RESID 24 (N): ----- 0.283 ----- ----- ----- 0.859 RESID 25 (G): ----- ----- ----- 0.080 ----- 0.084 RESID 26 (T): ----- 0.015 ----- -1.785 ----- -0.049 RESID 27 (Q): ----- -0.084 ----- 0.085 ----- 0.336 RESID 28 (T): ----- 0.070 ----- 0.057 ----- 0.214 RESID 30 (S): ----- 0.290 ----- ----- ----- 0.188 RESID 33 (S): ----- 0.117 ----- 2.882 ----- -0.164 RESID 34 (E): ----- -0.032 ----- -0.046 ----- 0.759 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 33 Average Difference: 0.034 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.389 ppm Count: 27 Average Difference: -0.515 +/- 2.377 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 29 Average Difference: -0.186 +/- 0.395 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.447 -0.476 RESID 2 (V): CA 65.390 65.390 63.347 2.043 RESID 2 (V): H 8.651 8.651 8.520 0.131 RESID 3 (G): CA 50.820 50.820 46.755 4.065 RESID 3 (G): H 9.014 9.014 8.410 0.604 RESID 4 (F): HA 4.288 4.288 4.362 -0.074 RESID 4 (F): CA 61.890 61.890 58.965 2.925 RESID 4 (F): H 7.829 7.829 7.854 -0.025 RESID 5 (F): HA 4.113 4.113 4.367 -0.254 RESID 5 (F): CA 60.900 60.900 60.947 -0.047 RESID 5 (F): H 7.706 7.706 8.260 -0.554 RESID 6 (K): HA 4.016 4.016 4.085 -0.069 RESID 6 (K): CA 58.650 58.650 59.422 -0.772 RESID 6 (K): H 8.272 8.272 8.044 0.228 RESID 7 (R): HA 4.080 4.080 4.530 -0.450 RESID 7 (R): CA 58.710 58.710 56.836 1.874 RESID 7 (R): H 7.908 7.908 7.556 0.352 RESID 8 (Q): HA 4.080 4.080 4.265 -0.185 RESID 8 (Q): CA 58.650 58.650 58.167 0.483 RESID 8 (Q): H 7.935 7.935 8.341 -0.406 RESID 9 (Y): HA 4.076 4.076 4.207 -0.131 RESID 9 (Y): CA 69.560 69.560 61.965 7.595 RESID 9 (Y): H 8.270 8.270 8.701 -0.431 RESID 10 (K): HA 3.822 3.822 4.193 -0.371 RESID 10 (K): CA 63.700 63.700 58.878 4.822 RESID 10 (K): H 7.938 7.938 7.906 0.032 RESID 11 (E): HA 4.018 4.018 4.399 -0.381 RESID 11 (E): CA 58.650 58.650 58.778 -0.128 RESID 11 (E): H 7.906 7.906 7.734 0.172 RESID 12 (M): HA 4.194 4.194 4.355 -0.161 RESID 12 (M): CA 56.900 56.900 57.431 -0.531 RESID 12 (M): H 8.022 8.022 8.064 -0.042 RESID 13 (M): HA 4.194 4.194 4.340 -0.146 RESID 13 (M): CA 56.900 56.900 58.253 -1.353 RESID 13 (M): H 8.022 8.022 7.994 0.028 RESID 14 (E): HA 4.175 4.175 4.081 0.094 RESID 14 (E): CA 57.400 57.400 58.319 -0.919 RESID 14 (E): H 7.841 7.841 8.018 -0.177 RESID 15 (E): HA 4.181 4.181 4.207 -0.026 RESID 15 (E): CA 57.340 57.340 58.203 -0.863 RESID 15 (E): H 8.095 8.095 7.730 0.365 RESID 16 (A): HA 4.236 4.236 4.398 -0.162 RESID 16 (A): CA 52.950 52.950 53.354 -0.404 RESID 16 (A): H 8.184 8.184 7.680 0.504 RESID 17 (N): HA 4.630 4.630 4.619 0.011 RESID 17 (N): CA 55.150 55.150 53.597 1.553 RESID 17 (N): H 8.204 8.204 7.663 0.541 RESID 18 (G): CA 45.390 45.390 44.455 0.935 RESID 18 (G): H 8.185 8.185 7.576 0.609 RESID 19 (Q): HA 4.331 4.331 4.031 0.300 RESID 19 (Q): CA 55.690 55.690 58.646 -2.956 RESID 19 (Q): H 8.095 8.095 8.095 -0.000 RESID 20 (I): HA 4.140 4.140 4.219 -0.079 RESID 20 (I): CA 57.500 57.500 60.805 -3.305 RESID 20 (I): H 8.072 8.072 8.032 0.040 RESID 21 (A): HA 4.588 4.588 4.798 -0.210 RESID 21 (A): CA 50.430 50.430 49.734 0.696 RESID 21 (A): H 8.363 8.363 7.365 0.998 RESID 22 (P): HA 4.387 4.387 4.329 0.058 RESID 23 (E): HA 4.222 4.222 4.059 0.163 RESID 23 (E): CA 56.790 56.790 58.010 -1.220 RESID 23 (E): H 8.572 8.572 8.121 0.451 RESID 24 (N): HA 4.702 4.702 4.428 0.274 RESID 24 (N): H 8.424 8.424 7.541 0.883 RESID 25 (G): CA 45.390 45.390 45.122 0.268 RESID 25 (G): H 8.334 8.334 8.240 0.094 RESID 26 (T): HA 4.319 4.319 4.309 0.010 RESID 26 (T): CA 61.830 61.830 64.613 -2.783 RESID 26 (T): H 8.025 8.025 8.272 -0.247 RESID 27 (Q): HA 4.393 4.393 4.507 -0.114 RESID 27 (Q): CA 55.580 55.580 55.609 -0.029 RESID 27 (Q): H 8.415 8.415 8.010 0.405 RESID 28 (T): HA 4.503 4.503 4.427 0.076 RESID 28 (T): CA 62.760 62.760 62.781 -0.021 RESID 28 (T): H 8.260 8.260 7.986 0.274 RESID 30 (S): HA 4.703 4.703 4.464 0.239 RESID 30 (S): H 8.404 8.404 8.124 0.280 RESID 33 (S): HA 4.428 4.428 4.286 0.142 RESID 33 (S): CA 63.040 63.040 60.635 2.405 RESID 33 (S): H 8.322 8.322 8.417 -0.095 RESID 34 (E): HA 4.315 4.315 4.408 -0.093 RESID 34 (E): CA 56.570 56.570 56.506 0.064 RESID 34 (E): H 8.404 8.404 8.401 0.003 N HA C CA CB H RESID 3 (G): ----- ----- ----- 4.065 ----- 0.604 RESID 4 (F): ----- -0.074 ----- 2.925 ----- -0.025 RESID 5 (F): ----- -0.254 ----- -0.047 ----- -0.554 RESID 6 (K): ----- -0.069 ----- -0.772 ----- 0.228 RESID 7 (R): ----- -0.450 ----- 1.874 ----- 0.352 RESID 8 (Q): ----- -0.185 ----- 0.483 ----- -0.406 RESID 9 (Y): ----- -0.131 ----- 7.595 ----- -0.431 RESID 10 (K): ----- -0.371 ----- 4.822 ----- 0.032 RESID 11 (E): ----- -0.381 ----- -0.128 ----- 0.172 RESID 12 (M): ----- -0.161 ----- -0.531 ----- -0.042 RESID 13 (M): ----- -0.146 ----- -1.353 ----- 0.028 RESID 14 (E): ----- 0.094 ----- -0.919 ----- -0.177 RESID 15 (E): ----- -0.026 ----- -0.863 ----- 0.365 RESID 16 (A): ----- -0.162 ----- -0.404 ----- 0.504 RESID 17 (N): ----- 0.011 ----- 1.553 ----- 0.541 RESID 18 (G): ----- ----- ----- 0.935 ----- 0.609 RESID 19 (Q): ----- 0.300 ----- -2.956 ----- -0.000 RESID 20 (I): ----- -0.079 ----- -3.305 ----- 0.040 RESID 21 (A): ----- -0.210 ----- 0.696 ----- 0.998 RESID 22 (P): ----- 0.058 ----- ----- ----- ----- RESID 23 (E): ----- 0.163 ----- -1.220 ----- 0.451 RESID 24 (N): ----- 0.274 ----- ----- ----- 0.883 RESID 25 (G): ----- ----- ----- 0.268 ----- 0.094 RESID 26 (T): ----- 0.010 ----- -2.783 ----- -0.247 RESID 27 (Q): ----- -0.114 ----- -0.029 ----- 0.405 RESID 28 (T): ----- 0.076 ----- -0.021 ----- 0.274 RESID 30 (S): ----- 0.239 ----- ----- ----- 0.280 RESID 33 (S): ----- 0.142 ----- 2.405 ----- -0.095 RESID 34 (E): ----- -0.093 ----- 0.064 ----- 0.003 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 33 Average Difference: 0.032 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.411 ppm Count: 27 Average Difference: -0.533 +/- 2.396 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: 0.403 ppm Count: 29 Average Difference: -0.173 +/- 0.370 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.427 -0.456 RESID 2 (V): CA 65.390 65.390 63.890 1.500 RESID 2 (V): H 8.651 8.651 8.634 0.017 RESID 3 (G): CA 50.820 50.820 46.831 3.989 RESID 3 (G): H 9.014 9.014 8.439 0.575 RESID 4 (F): HA 4.288 4.288 4.575 -0.287 RESID 4 (F): CA 61.890 61.890 58.848 3.042 RESID 4 (F): H 7.829 7.829 7.874 -0.045 RESID 5 (F): HA 4.113 4.113 4.505 -0.392 RESID 5 (F): CA 60.900 60.900 60.612 0.288 RESID 5 (F): H 7.706 7.706 8.314 -0.608 RESID 6 (K): HA 4.016 4.016 4.089 -0.073 RESID 6 (K): CA 58.650 58.650 59.358 -0.708 RESID 6 (K): H 8.272 8.272 8.144 0.128 RESID 7 (R): HA 4.080 4.080 4.521 -0.441 RESID 7 (R): CA 58.710 58.710 56.469 2.240 RESID 7 (R): H 7.908 7.908 7.636 0.272 RESID 8 (Q): HA 4.080 4.080 4.244 -0.164 RESID 8 (Q): CA 58.650 58.650 58.177 0.473 RESID 8 (Q): H 7.935 7.935 8.350 -0.415 RESID 9 (Y): HA 4.076 4.076 4.291 -0.215 RESID 9 (Y): CA 69.560 69.560 61.739 7.821 RESID 9 (Y): H 8.270 8.270 8.793 -0.523 RESID 10 (K): HA 3.822 3.822 4.099 -0.277 RESID 10 (K): CA 63.700 63.700 59.758 3.942 RESID 10 (K): H 7.938 7.938 7.875 0.063 RESID 11 (E): HA 4.018 4.018 4.226 -0.208 RESID 11 (E): CA 58.650 58.650 58.527 0.123 RESID 11 (E): H 7.906 7.906 7.899 0.007 RESID 12 (M): HA 4.194 4.194 4.448 -0.254 RESID 12 (M): CA 56.900 56.900 57.411 -0.511 RESID 12 (M): H 8.022 8.022 7.905 0.117 RESID 13 (M): HA 4.194 4.194 4.154 0.040 RESID 13 (M): CA 56.900 56.900 58.214 -1.314 RESID 13 (M): H 8.022 8.022 7.844 0.178 RESID 14 (E): HA 4.175 4.175 4.020 0.155 RESID 14 (E): CA 57.400 57.400 58.948 -1.548 RESID 14 (E): H 7.841 7.841 7.818 0.023 RESID 15 (E): HA 4.181 4.181 4.335 -0.154 RESID 15 (E): CA 57.340 57.340 58.555 -1.215 RESID 15 (E): H 8.095 8.095 7.659 0.436 RESID 16 (A): HA 4.236 4.236 4.392 -0.156 RESID 16 (A): CA 52.950 52.950 53.364 -0.414 RESID 16 (A): H 8.184 8.184 7.671 0.513 RESID 17 (N): HA 4.630 4.630 4.628 0.002 RESID 17 (N): CA 55.150 55.150 53.625 1.525 RESID 17 (N): H 8.204 8.204 7.702 0.502 RESID 18 (G): CA 45.390 45.390 44.519 0.871 RESID 18 (G): H 8.185 8.185 7.624 0.561 RESID 19 (Q): HA 4.331 4.331 4.044 0.287 RESID 19 (Q): CA 55.690 55.690 58.566 -2.876 RESID 19 (Q): H 8.095 8.095 8.026 0.069 RESID 20 (I): HA 4.140 4.140 4.235 -0.095 RESID 20 (I): CA 57.500 57.500 60.745 -3.245 RESID 20 (I): H 8.072 8.072 8.001 0.071 RESID 21 (A): HA 4.588 4.588 4.803 -0.215 RESID 21 (A): CA 50.430 50.430 49.740 0.690 RESID 21 (A): H 8.363 8.363 7.361 1.002 RESID 22 (P): HA 4.387 4.387 4.337 0.050 RESID 23 (E): HA 4.222 4.222 4.098 0.124 RESID 23 (E): CA 56.790 56.790 57.637 -0.847 RESID 23 (E): H 8.572 8.572 8.184 0.388 RESID 24 (N): HA 4.702 4.702 4.423 0.279 RESID 24 (N): H 8.424 8.424 7.590 0.834 RESID 25 (G): CA 45.390 45.390 45.343 0.047 RESID 25 (G): H 8.334 8.334 8.222 0.112 RESID 26 (T): HA 4.319 4.319 4.382 -0.063 RESID 26 (T): CA 61.830 61.830 63.794 -1.964 RESID 26 (T): H 8.025 8.025 8.286 -0.261 RESID 27 (Q): HA 4.393 4.393 4.467 -0.074 RESID 27 (Q): CA 55.580 55.580 55.736 -0.156 RESID 27 (Q): H 8.415 8.415 7.739 0.676 RESID 28 (T): HA 4.503 4.503 4.409 0.094 RESID 28 (T): CA 62.760 62.760 61.534 1.226 RESID 28 (T): H 8.260 8.260 7.924 0.336 RESID 30 (S): HA 4.703 4.703 4.723 -0.020 RESID 30 (S): H 8.404 8.404 8.093 0.311 RESID 33 (S): HA 4.428 4.428 4.356 0.072 RESID 33 (S): CA 63.040 63.040 60.034 3.006 RESID 33 (S): H 8.322 8.322 8.343 -0.021 RESID 34 (E): HA 4.315 4.315 4.308 0.007 RESID 34 (E): CA 56.570 56.570 56.870 -0.300 RESID 34 (E): H 8.404 8.404 8.210 0.194 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.989 ----- 0.575 RESID 4 (F): ----- -0.287 ----- 3.042 ----- -0.045 RESID 5 (F): ----- -0.392 ----- 0.288 ----- -0.608 RESID 6 (K): ----- -0.073 ----- -0.708 ----- 0.128 RESID 7 (R): ----- -0.441 ----- 2.240 ----- 0.272 RESID 8 (Q): ----- -0.164 ----- 0.473 ----- -0.415 RESID 9 (Y): ----- -0.215 ----- 7.821 ----- -0.523 RESID 10 (K): ----- -0.277 ----- 3.942 ----- 0.063 RESID 11 (E): ----- -0.208 ----- 0.123 ----- 0.007 RESID 12 (M): ----- -0.254 ----- -0.511 ----- 0.117 RESID 13 (M): ----- 0.040 ----- -1.314 ----- 0.178 RESID 14 (E): ----- 0.155 ----- -1.548 ----- 0.023 RESID 15 (E): ----- -0.154 ----- -1.215 ----- 0.436 RESID 16 (A): ----- -0.156 ----- -0.414 ----- 0.513 RESID 17 (N): ----- 0.002 ----- 1.525 ----- 0.502 RESID 18 (G): ----- ----- ----- 0.871 ----- 0.561 RESID 19 (Q): ----- 0.287 ----- -2.876 ----- 0.069 RESID 20 (I): ----- -0.095 ----- -3.245 ----- 0.071 RESID 21 (A): ----- -0.215 ----- 0.690 ----- 1.002 RESID 22 (P): ----- 0.050 ----- ----- ----- ----- RESID 23 (E): ----- 0.124 ----- -0.847 ----- 0.388 RESID 24 (N): ----- 0.279 ----- ----- ----- 0.834 RESID 25 (G): ----- ----- ----- 0.047 ----- 0.112 RESID 26 (T): ----- -0.063 ----- -1.964 ----- -0.261 RESID 27 (Q): ----- -0.074 ----- -0.156 ----- 0.676 RESID 28 (T): ----- 0.094 ----- 1.226 ----- 0.336 RESID 30 (S): ----- -0.020 ----- ----- ----- 0.311 RESID 33 (S): ----- 0.072 ----- 3.006 ----- -0.021 RESID 34 (E): ----- 0.007 ----- -0.300 ----- 0.194 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 33 Average Difference: 0.047 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.385 ppm Count: 27 Average Difference: -0.581 +/- 2.357 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 29 Average Difference: -0.190 +/- 0.373 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.535 -0.564 RESID 2 (V): CA 65.390 65.390 63.451 1.939 RESID 2 (V): H 8.651 8.651 8.460 0.191 RESID 3 (G): CA 50.820 50.820 47.010 3.810 RESID 3 (G): H 9.014 9.014 8.390 0.624 RESID 4 (F): HA 4.288 4.288 4.524 -0.236 RESID 4 (F): CA 61.890 61.890 59.229 2.661 RESID 4 (F): H 7.829 7.829 8.007 -0.178 RESID 5 (F): HA 4.113 4.113 4.379 -0.266 RESID 5 (F): CA 60.900 60.900 61.422 -0.522 RESID 5 (F): H 7.706 7.706 8.201 -0.495 RESID 6 (K): HA 4.016 4.016 4.077 -0.061 RESID 6 (K): CA 58.650 58.650 59.032 -0.382 RESID 6 (K): H 8.272 8.272 7.911 0.361 RESID 7 (R): HA 4.080 4.080 4.516 -0.436 RESID 7 (R): CA 58.710 58.710 57.076 1.634 RESID 7 (R): H 7.908 7.908 7.565 0.343 RESID 8 (Q): HA 4.080 4.080 4.205 -0.125 RESID 8 (Q): CA 58.650 58.650 58.470 0.180 RESID 8 (Q): H 7.935 7.935 8.353 -0.418 RESID 9 (Y): HA 4.076 4.076 4.296 -0.220 RESID 9 (Y): CA 69.560 69.560 61.817 7.743 RESID 9 (Y): H 8.270 8.270 8.732 -0.462 RESID 10 (K): HA 3.822 3.822 4.166 -0.344 RESID 10 (K): CA 63.700 63.700 59.425 4.275 RESID 10 (K): H 7.938 7.938 7.884 0.054 RESID 11 (E): HA 4.018 4.018 4.202 -0.184 RESID 11 (E): CA 58.650 58.650 58.552 0.098 RESID 11 (E): H 7.906 7.906 7.850 0.056 RESID 12 (M): HA 4.194 4.194 4.434 -0.240 RESID 12 (M): CA 56.900 56.900 57.490 -0.591 RESID 12 (M): H 8.022 8.022 7.947 0.075 RESID 13 (M): HA 4.194 4.194 4.154 0.040 RESID 13 (M): CA 56.900 56.900 58.029 -1.129 RESID 13 (M): H 8.022 8.022 7.757 0.265 RESID 14 (E): HA 4.175 4.175 4.069 0.106 RESID 14 (E): CA 57.400 57.400 59.083 -1.683 RESID 14 (E): H 7.841 7.841 7.875 -0.034 RESID 15 (E): HA 4.181 4.181 4.216 -0.035 RESID 15 (E): CA 57.340 57.340 58.617 -1.277 RESID 15 (E): H 8.095 8.095 7.736 0.359 RESID 16 (A): HA 4.236 4.236 4.395 -0.159 RESID 16 (A): CA 52.950 52.950 53.345 -0.395 RESID 16 (A): H 8.184 8.184 7.674 0.510 RESID 17 (N): HA 4.630 4.630 4.642 -0.012 RESID 17 (N): CA 55.150 55.150 53.583 1.567 RESID 17 (N): H 8.204 8.204 7.668 0.536 RESID 18 (G): CA 45.390 45.390 44.516 0.874 RESID 18 (G): H 8.185 8.185 7.636 0.549 RESID 19 (Q): HA 4.331 4.331 4.047 0.284 RESID 19 (Q): CA 55.690 55.690 58.580 -2.890 RESID 19 (Q): H 8.095 8.095 8.049 0.046 RESID 20 (I): HA 4.140 4.140 4.241 -0.101 RESID 20 (I): CA 57.500 57.500 60.522 -3.022 RESID 20 (I): H 8.072 8.072 8.120 -0.048 RESID 21 (A): HA 4.588 4.588 4.798 -0.210 RESID 21 (A): CA 50.430 50.430 49.758 0.672 RESID 21 (A): H 8.363 8.363 7.267 1.096 RESID 22 (P): HA 4.387 4.387 4.350 0.037 RESID 23 (E): HA 4.222 4.222 4.101 0.120 RESID 23 (E): CA 56.790 56.790 58.354 -1.564 RESID 23 (E): H 8.572 8.572 8.205 0.367 RESID 24 (N): HA 4.702 4.702 4.345 0.357 RESID 24 (N): H 8.424 8.424 7.480 0.944 RESID 25 (G): CA 45.390 45.390 45.481 -0.091 RESID 25 (G): H 8.334 8.334 8.361 -0.027 RESID 26 (T): HA 4.319 4.319 4.358 -0.039 RESID 26 (T): CA 61.830 61.830 64.023 -2.193 RESID 26 (T): H 8.025 8.025 8.138 -0.113 RESID 27 (Q): HA 4.393 4.393 4.389 0.004 RESID 27 (Q): CA 55.580 55.580 57.100 -1.520 RESID 27 (Q): H 8.415 8.415 7.583 0.832 RESID 28 (T): HA 4.503 4.503 4.278 0.225 RESID 28 (T): CA 62.760 62.760 61.456 1.304 RESID 28 (T): H 8.260 8.260 8.103 0.157 RESID 30 (S): HA 4.703 4.703 4.419 0.284 RESID 30 (S): H 8.404 8.404 8.218 0.186 RESID 33 (S): HA 4.428 4.428 4.304 0.124 RESID 33 (S): CA 63.040 63.040 60.073 2.967 RESID 33 (S): H 8.322 8.322 8.451 -0.129 RESID 34 (E): HA 4.315 4.315 4.477 -0.162 RESID 34 (E): CA 56.570 56.570 55.492 1.078 RESID 34 (E): H 8.404 8.404 8.219 0.185 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.810 ----- 0.624 RESID 4 (F): ----- -0.236 ----- 2.661 ----- -0.178 RESID 5 (F): ----- -0.266 ----- -0.522 ----- -0.495 RESID 6 (K): ----- -0.061 ----- -0.382 ----- 0.361 RESID 7 (R): ----- -0.436 ----- 1.634 ----- 0.343 RESID 8 (Q): ----- -0.125 ----- 0.180 ----- -0.418 RESID 9 (Y): ----- -0.220 ----- 7.743 ----- -0.462 RESID 10 (K): ----- -0.344 ----- 4.275 ----- 0.054 RESID 11 (E): ----- -0.184 ----- 0.098 ----- 0.056 RESID 12 (M): ----- -0.240 ----- -0.591 ----- 0.075 RESID 13 (M): ----- 0.040 ----- -1.129 ----- 0.265 RESID 14 (E): ----- 0.106 ----- -1.683 ----- -0.034 RESID 15 (E): ----- -0.035 ----- -1.277 ----- 0.359 RESID 16 (A): ----- -0.159 ----- -0.395 ----- 0.510 RESID 17 (N): ----- -0.012 ----- 1.567 ----- 0.536 RESID 18 (G): ----- ----- ----- 0.874 ----- 0.549 RESID 19 (Q): ----- 0.284 ----- -2.890 ----- 0.046 RESID 20 (I): ----- -0.101 ----- -3.022 ----- -0.048 RESID 21 (A): ----- -0.210 ----- 0.672 ----- 1.096 RESID 22 (P): ----- 0.037 ----- ----- ----- ----- RESID 23 (E): ----- 0.120 ----- -1.564 ----- 0.367 RESID 24 (N): ----- 0.357 ----- ----- ----- 0.944 RESID 25 (G): ----- ----- ----- -0.091 ----- -0.027 RESID 26 (T): ----- -0.039 ----- -2.193 ----- -0.113 RESID 27 (Q): ----- 0.004 ----- -1.520 ----- 0.832 RESID 28 (T): ----- 0.225 ----- 1.304 ----- 0.157 RESID 30 (S): ----- 0.284 ----- ----- ----- 0.186 RESID 33 (S): ----- 0.124 ----- 2.967 ----- -0.129 RESID 34 (E): ----- -0.162 ----- 1.078 ----- 0.185 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 33 Average Difference: 0.023 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.399 ppm Count: 27 Average Difference: -0.502 +/- 2.390 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: 0.433 ppm Count: 29 Average Difference: -0.201 +/- 0.391 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.451 -0.480 RESID 2 (V): CA 65.390 65.390 63.503 1.887 RESID 2 (V): H 8.651 8.651 8.575 0.076 RESID 3 (G): CA 50.820 50.820 46.867 3.953 RESID 3 (G): H 9.014 9.014 8.438 0.576 RESID 4 (F): HA 4.288 4.288 4.576 -0.288 RESID 4 (F): CA 61.890 61.890 58.779 3.111 RESID 4 (F): H 7.829 7.829 7.916 -0.087 RESID 5 (F): HA 4.113 4.113 4.371 -0.258 RESID 5 (F): CA 60.900 60.900 61.320 -0.420 RESID 5 (F): H 7.706 7.706 8.297 -0.591 RESID 6 (K): HA 4.016 4.016 4.147 -0.131 RESID 6 (K): CA 58.650 58.650 58.915 -0.265 RESID 6 (K): H 8.272 8.272 7.857 0.415 RESID 7 (R): HA 4.080 4.080 4.553 -0.473 RESID 7 (R): CA 58.710 58.710 56.950 1.760 RESID 7 (R): H 7.908 7.908 7.563 0.345 RESID 8 (Q): HA 4.080 4.080 4.410 -0.330 RESID 8 (Q): CA 58.650 58.650 58.681 -0.031 RESID 8 (Q): H 7.935 7.935 8.376 -0.441 RESID 9 (Y): HA 4.076 4.076 4.286 -0.210 RESID 9 (Y): CA 69.560 69.560 61.874 7.686 RESID 9 (Y): H 8.270 8.270 8.790 -0.520 RESID 10 (K): HA 3.822 3.822 4.146 -0.324 RESID 10 (K): CA 63.700 63.700 59.062 4.638 RESID 10 (K): H 7.938 7.938 7.941 -0.003 RESID 11 (E): HA 4.018 4.018 4.201 -0.183 RESID 11 (E): CA 58.650 58.650 58.777 -0.127 RESID 11 (E): H 7.906 7.906 7.792 0.114 RESID 12 (M): HA 4.194 4.194 4.408 -0.214 RESID 12 (M): CA 56.900 56.900 56.482 0.418 RESID 12 (M): H 8.022 8.022 8.104 -0.082 RESID 13 (M): HA 4.194 4.194 4.226 -0.032 RESID 13 (M): CA 56.900 56.900 57.472 -0.572 RESID 13 (M): H 8.022 8.022 7.817 0.205 RESID 14 (E): HA 4.175 4.175 4.024 0.151 RESID 14 (E): CA 57.400 57.400 58.963 -1.563 RESID 14 (E): H 7.841 7.841 8.045 -0.204 RESID 15 (E): HA 4.181 4.181 4.207 -0.026 RESID 15 (E): CA 57.340 57.340 58.309 -0.969 RESID 15 (E): H 8.095 8.095 7.745 0.349 RESID 16 (A): HA 4.236 4.236 4.406 -0.170 RESID 16 (A): CA 52.950 52.950 53.313 -0.363 RESID 16 (A): H 8.184 8.184 7.678 0.506 RESID 17 (N): HA 4.630 4.630 4.618 0.012 RESID 17 (N): CA 55.150 55.150 53.770 1.380 RESID 17 (N): H 8.204 8.204 7.653 0.551 RESID 18 (G): CA 45.390 45.390 44.510 0.880 RESID 18 (G): H 8.185 8.185 7.910 0.275 RESID 19 (Q): HA 4.331 4.331 4.064 0.267 RESID 19 (Q): CA 55.690 55.690 58.528 -2.838 RESID 19 (Q): H 8.095 8.095 8.132 -0.037 RESID 20 (I): HA 4.140 4.140 4.240 -0.100 RESID 20 (I): CA 57.500 57.500 60.521 -3.021 RESID 20 (I): H 8.072 8.072 8.087 -0.015 RESID 21 (A): HA 4.588 4.588 4.802 -0.214 RESID 21 (A): CA 50.430 50.430 49.775 0.655 RESID 21 (A): H 8.363 8.363 7.269 1.094 RESID 22 (P): HA 4.387 4.387 4.347 0.040 RESID 23 (E): HA 4.222 4.222 4.159 0.063 RESID 23 (E): CA 56.790 56.790 57.637 -0.847 RESID 23 (E): H 8.572 8.572 8.254 0.318 RESID 24 (N): HA 4.702 4.702 4.386 0.316 RESID 24 (N): H 8.424 8.424 7.458 0.966 RESID 25 (G): CA 45.390 45.390 45.086 0.305 RESID 25 (G): H 8.334 8.334 8.355 -0.021 RESID 26 (T): HA 4.319 4.319 4.276 0.043 RESID 26 (T): CA 61.830 61.830 63.595 -1.765 RESID 26 (T): H 8.025 8.025 7.877 0.148 RESID 27 (Q): HA 4.393 4.393 4.627 -0.234 RESID 27 (Q): CA 55.580 55.580 55.462 0.118 RESID 27 (Q): H 8.415 8.415 8.507 -0.092 RESID 28 (T): HA 4.503 4.503 4.342 0.161 RESID 28 (T): CA 62.760 62.760 60.724 2.035 RESID 28 (T): H 8.260 8.260 7.732 0.528 RESID 30 (S): HA 4.703 4.703 4.407 0.296 RESID 30 (S): H 8.404 8.404 8.245 0.159 RESID 33 (S): HA 4.428 4.428 4.375 0.053 RESID 33 (S): CA 63.040 63.040 59.459 3.581 RESID 33 (S): H 8.322 8.322 8.409 -0.087 RESID 34 (E): HA 4.315 4.315 4.417 -0.102 RESID 34 (E): CA 56.570 56.570 56.300 0.270 RESID 34 (E): H 8.404 8.404 7.638 0.766 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.953 ----- 0.576 RESID 4 (F): ----- -0.288 ----- 3.111 ----- -0.087 RESID 5 (F): ----- -0.258 ----- -0.420 ----- -0.591 RESID 6 (K): ----- -0.131 ----- -0.265 ----- 0.415 RESID 7 (R): ----- -0.473 ----- 1.760 ----- 0.345 RESID 8 (Q): ----- -0.330 ----- -0.031 ----- -0.441 RESID 9 (Y): ----- -0.210 ----- 7.686 ----- -0.520 RESID 10 (K): ----- -0.324 ----- 4.638 ----- -0.003 RESID 11 (E): ----- -0.183 ----- -0.127 ----- 0.114 RESID 12 (M): ----- -0.214 ----- 0.418 ----- -0.082 RESID 13 (M): ----- -0.032 ----- -0.572 ----- 0.205 RESID 14 (E): ----- 0.151 ----- -1.563 ----- -0.204 RESID 15 (E): ----- -0.026 ----- -0.969 ----- 0.349 RESID 16 (A): ----- -0.170 ----- -0.363 ----- 0.506 RESID 17 (N): ----- 0.012 ----- 1.380 ----- 0.551 RESID 18 (G): ----- ----- ----- 0.880 ----- 0.275 RESID 19 (Q): ----- 0.267 ----- -2.838 ----- -0.037 RESID 20 (I): ----- -0.100 ----- -3.021 ----- -0.015 RESID 21 (A): ----- -0.214 ----- 0.655 ----- 1.094 RESID 22 (P): ----- 0.040 ----- ----- ----- ----- RESID 23 (E): ----- 0.063 ----- -0.847 ----- 0.318 RESID 24 (N): ----- 0.316 ----- ----- ----- 0.966 RESID 25 (G): ----- ----- ----- 0.305 ----- -0.021 RESID 26 (T): ----- 0.043 ----- -1.765 ----- 0.148 RESID 27 (Q): ----- -0.234 ----- 0.118 ----- -0.092 RESID 28 (T): ----- 0.161 ----- 2.035 ----- 0.528 RESID 30 (S): ----- 0.296 ----- ----- ----- 0.159 RESID 33 (S): ----- 0.053 ----- 3.581 ----- -0.087 RESID 34 (E): ----- -0.102 ----- 0.270 ----- 0.766 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 33 Average Difference: 0.041 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.420 ppm Count: 27 Average Difference: -0.737 +/- 2.349 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: 0.434 ppm Count: 29 Average Difference: -0.180 +/- 0.403 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.480 -0.509 RESID 2 (V): CA 65.390 65.390 63.854 1.536 RESID 2 (V): H 8.651 8.651 8.583 0.068 RESID 3 (G): CA 50.820 50.820 46.967 3.853 RESID 3 (G): H 9.014 9.014 8.408 0.606 RESID 4 (F): HA 4.288 4.288 4.564 -0.276 RESID 4 (F): CA 61.890 61.890 58.838 3.052 RESID 4 (F): H 7.829 7.829 7.933 -0.104 RESID 5 (F): HA 4.113 4.113 4.323 -0.210 RESID 5 (F): CA 60.900 60.900 61.465 -0.565 RESID 5 (F): H 7.706 7.706 8.292 -0.586 RESID 6 (K): HA 4.016 4.016 4.014 0.002 RESID 6 (K): CA 58.650 58.650 59.977 -1.327 RESID 6 (K): H 8.272 8.272 7.882 0.390 RESID 7 (R): HA 4.080 4.080 4.474 -0.394 RESID 7 (R): CA 58.710 58.710 57.286 1.424 RESID 7 (R): H 7.908 7.908 7.481 0.427 RESID 8 (Q): HA 4.080 4.080 4.337 -0.257 RESID 8 (Q): CA 58.650 58.650 58.042 0.608 RESID 8 (Q): H 7.935 7.935 8.403 -0.468 RESID 9 (Y): HA 4.076 4.076 4.179 -0.103 RESID 9 (Y): CA 69.560 69.560 61.968 7.592 RESID 9 (Y): H 8.270 8.270 8.763 -0.493 RESID 10 (K): HA 3.822 3.822 4.136 -0.314 RESID 10 (K): CA 63.700 63.700 59.791 3.909 RESID 10 (K): H 7.938 7.938 7.885 0.053 RESID 11 (E): HA 4.018 4.018 4.151 -0.133 RESID 11 (E): CA 58.650 58.650 59.137 -0.487 RESID 11 (E): H 7.906 7.906 7.748 0.158 RESID 12 (M): HA 4.194 4.194 4.516 -0.322 RESID 12 (M): CA 56.900 56.900 58.197 -1.297 RESID 12 (M): H 8.022 8.022 8.353 -0.331 RESID 13 (M): HA 4.194 4.194 4.231 -0.037 RESID 13 (M): CA 56.900 56.900 58.054 -1.154 RESID 13 (M): H 8.022 8.022 7.886 0.136 RESID 14 (E): HA 4.175 4.175 4.029 0.146 RESID 14 (E): CA 57.400 57.400 59.007 -1.607 RESID 14 (E): H 7.841 7.841 8.012 -0.171 RESID 15 (E): HA 4.181 4.181 4.180 0.001 RESID 15 (E): CA 57.340 57.340 58.371 -1.031 RESID 15 (E): H 8.095 8.095 7.878 0.217 RESID 16 (A): HA 4.236 4.236 4.376 -0.140 RESID 16 (A): CA 52.950 52.950 53.263 -0.313 RESID 16 (A): H 8.184 8.184 7.711 0.473 RESID 17 (N): HA 4.630 4.630 4.638 -0.008 RESID 17 (N): CA 55.150 55.150 53.809 1.341 RESID 17 (N): H 8.204 8.204 7.637 0.567 RESID 18 (G): CA 45.390 45.390 44.487 0.903 RESID 18 (G): H 8.185 8.185 7.583 0.602 RESID 19 (Q): HA 4.331 4.331 4.072 0.259 RESID 19 (Q): CA 55.690 55.690 58.606 -2.916 RESID 19 (Q): H 8.095 8.095 8.117 -0.022 RESID 20 (I): HA 4.140 4.140 4.193 -0.053 RESID 20 (I): CA 57.500 57.500 60.727 -3.227 RESID 20 (I): H 8.072 8.072 7.976 0.096 RESID 21 (A): HA 4.588 4.588 4.802 -0.214 RESID 21 (A): CA 50.430 50.430 49.735 0.695 RESID 21 (A): H 8.363 8.363 7.361 1.002 RESID 22 (P): HA 4.387 4.387 4.336 0.051 RESID 23 (E): HA 4.222 4.222 4.086 0.136 RESID 23 (E): CA 56.790 56.790 57.686 -0.896 RESID 23 (E): H 8.572 8.572 8.085 0.487 RESID 24 (N): HA 4.702 4.702 4.414 0.288 RESID 24 (N): H 8.424 8.424 7.533 0.891 RESID 25 (G): CA 45.390 45.390 45.343 0.047 RESID 25 (G): H 8.334 8.334 8.258 0.076 RESID 26 (T): HA 4.319 4.319 4.315 0.004 RESID 26 (T): CA 61.830 61.830 63.728 -1.898 RESID 26 (T): H 8.025 8.025 8.125 -0.100 RESID 27 (Q): HA 4.393 4.393 4.453 -0.060 RESID 27 (Q): CA 55.580 55.580 55.375 0.205 RESID 27 (Q): H 8.415 8.415 7.737 0.678 RESID 28 (T): HA 4.503 4.503 4.417 0.086 RESID 28 (T): CA 62.760 62.760 61.536 1.224 RESID 28 (T): H 8.260 8.260 7.978 0.282 RESID 30 (S): HA 4.703 4.703 4.385 0.318 RESID 30 (S): H 8.404 8.404 8.278 0.126 RESID 33 (S): HA 4.428 4.428 4.315 0.113 RESID 33 (S): CA 63.040 63.040 59.969 3.071 RESID 33 (S): H 8.322 8.322 8.367 -0.045 RESID 34 (E): HA 4.315 4.315 4.264 0.051 RESID 34 (E): CA 56.570 56.570 56.925 -0.355 RESID 34 (E): H 8.404 8.404 8.220 0.184 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.853 ----- 0.606 RESID 4 (F): ----- -0.276 ----- 3.052 ----- -0.104 RESID 5 (F): ----- -0.210 ----- -0.565 ----- -0.586 RESID 6 (K): ----- 0.002 ----- -1.327 ----- 0.390 RESID 7 (R): ----- -0.394 ----- 1.424 ----- 0.427 RESID 8 (Q): ----- -0.257 ----- 0.608 ----- -0.468 RESID 9 (Y): ----- -0.103 ----- 7.592 ----- -0.493 RESID 10 (K): ----- -0.314 ----- 3.909 ----- 0.053 RESID 11 (E): ----- -0.133 ----- -0.487 ----- 0.158 RESID 12 (M): ----- -0.322 ----- -1.297 ----- -0.331 RESID 13 (M): ----- -0.037 ----- -1.154 ----- 0.136 RESID 14 (E): ----- 0.146 ----- -1.607 ----- -0.171 RESID 15 (E): ----- 0.001 ----- -1.031 ----- 0.217 RESID 16 (A): ----- -0.140 ----- -0.313 ----- 0.473 RESID 17 (N): ----- -0.008 ----- 1.341 ----- 0.567 RESID 18 (G): ----- ----- ----- 0.903 ----- 0.602 RESID 19 (Q): ----- 0.259 ----- -2.916 ----- -0.022 RESID 20 (I): ----- -0.053 ----- -3.227 ----- 0.096 RESID 21 (A): ----- -0.214 ----- 0.695 ----- 1.002 RESID 22 (P): ----- 0.051 ----- ----- ----- ----- RESID 23 (E): ----- 0.136 ----- -0.896 ----- 0.487 RESID 24 (N): ----- 0.288 ----- ----- ----- 0.891 RESID 25 (G): ----- ----- ----- 0.047 ----- 0.076 RESID 26 (T): ----- 0.004 ----- -1.898 ----- -0.100 RESID 27 (Q): ----- -0.060 ----- 0.205 ----- 0.678 RESID 28 (T): ----- 0.086 ----- 1.224 ----- 0.282 RESID 30 (S): ----- 0.318 ----- ----- ----- 0.126 RESID 33 (S): ----- 0.113 ----- 3.071 ----- -0.045 RESID 34 (E): ----- 0.051 ----- -0.355 ----- 0.184 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 33 Average Difference: 0.019 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.345 ppm Count: 27 Average Difference: -0.459 +/- 2.343 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: 0.428 ppm Count: 29 Average Difference: -0.179 +/- 0.396 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.477 -0.506 RESID 2 (V): CA 65.390 65.390 63.622 1.768 RESID 2 (V): H 8.651 8.651 8.536 0.115 RESID 3 (G): CA 50.820 50.820 46.872 3.948 RESID 3 (G): H 9.014 9.014 8.366 0.648 RESID 4 (F): HA 4.288 4.288 4.564 -0.276 RESID 4 (F): CA 61.890 61.890 58.861 3.029 RESID 4 (F): H 7.829 7.829 7.875 -0.046 RESID 5 (F): HA 4.113 4.113 4.366 -0.253 RESID 5 (F): CA 60.900 60.900 61.404 -0.504 RESID 5 (F): H 7.706 7.706 8.210 -0.504 RESID 6 (K): HA 4.016 4.016 4.146 -0.130 RESID 6 (K): CA 58.650 58.650 59.052 -0.402 RESID 6 (K): H 8.272 8.272 7.877 0.395 RESID 7 (R): HA 4.080 4.080 4.430 -0.350 RESID 7 (R): CA 58.710 58.710 57.394 1.316 RESID 7 (R): H 7.908 7.908 7.668 0.240 RESID 8 (Q): HA 4.080 4.080 4.317 -0.237 RESID 8 (Q): CA 58.650 58.650 58.099 0.551 RESID 8 (Q): H 7.935 7.935 8.420 -0.485 RESID 9 (Y): HA 4.076 4.076 4.285 -0.209 RESID 9 (Y): CA 69.560 69.560 61.746 7.814 RESID 9 (Y): H 8.270 8.270 8.823 -0.553 RESID 10 (K): HA 3.822 3.822 4.137 -0.315 RESID 10 (K): CA 63.700 63.700 59.827 3.873 RESID 10 (K): H 7.938 7.938 7.838 0.100 RESID 11 (E): HA 4.018 4.018 4.192 -0.174 RESID 11 (E): CA 58.650 58.650 58.995 -0.345 RESID 11 (E): H 7.906 7.906 7.689 0.217 RESID 12 (M): HA 4.194 4.194 4.559 -0.365 RESID 12 (M): CA 56.900 56.900 58.712 -1.812 RESID 12 (M): H 8.022 8.022 8.138 -0.116 RESID 13 (M): HA 4.194 4.194 4.119 0.075 RESID 13 (M): CA 56.900 56.900 58.861 -1.961 RESID 13 (M): H 8.022 8.022 7.894 0.128 RESID 14 (E): HA 4.175 4.175 4.000 0.174 RESID 14 (E): CA 57.400 57.400 59.523 -2.123 RESID 14 (E): H 7.841 7.841 7.892 -0.051 RESID 15 (E): HA 4.181 4.181 4.170 0.011 RESID 15 (E): CA 57.340 57.340 58.867 -1.527 RESID 15 (E): H 8.095 8.095 7.837 0.258 RESID 16 (A): HA 4.236 4.236 4.381 -0.145 RESID 16 (A): CA 52.950 52.950 53.264 -0.314 RESID 16 (A): H 8.184 8.184 7.607 0.577 RESID 17 (N): HA 4.630 4.630 4.636 -0.006 RESID 17 (N): CA 55.150 55.150 53.681 1.469 RESID 17 (N): H 8.204 8.204 7.792 0.412 RESID 18 (G): CA 45.390 45.390 44.718 0.672 RESID 18 (G): H 8.185 8.185 7.661 0.524 RESID 19 (Q): HA 4.331 4.331 4.065 0.266 RESID 19 (Q): CA 55.690 55.690 58.624 -2.934 RESID 19 (Q): H 8.095 8.095 8.244 -0.149 RESID 20 (I): HA 4.140 4.140 4.227 -0.087 RESID 20 (I): CA 57.500 57.500 60.594 -3.094 RESID 20 (I): H 8.072 8.072 8.061 0.011 RESID 21 (A): HA 4.588 4.588 4.801 -0.213 RESID 21 (A): CA 50.430 50.430 49.751 0.680 RESID 21 (A): H 8.363 8.363 7.361 1.002 RESID 22 (P): HA 4.387 4.387 4.320 0.067 RESID 23 (E): HA 4.222 4.222 4.071 0.151 RESID 23 (E): CA 56.790 56.790 57.992 -1.202 RESID 23 (E): H 8.572 8.572 8.119 0.453 RESID 24 (N): HA 4.702 4.702 4.467 0.235 RESID 24 (N): H 8.424 8.424 7.500 0.924 RESID 25 (G): CA 45.390 45.390 45.073 0.317 RESID 25 (G): H 8.334 8.334 8.263 0.071 RESID 26 (T): HA 4.319 4.319 4.361 -0.042 RESID 26 (T): CA 61.830 61.830 63.335 -1.505 RESID 26 (T): H 8.025 8.025 7.886 0.139 RESID 27 (Q): HA 4.393 4.393 4.604 -0.210 RESID 27 (Q): CA 55.580 55.580 55.676 -0.096 RESID 27 (Q): H 8.415 8.415 8.296 0.119 RESID 28 (T): HA 4.503 4.503 4.282 0.221 RESID 28 (T): CA 62.760 62.760 62.394 0.366 RESID 28 (T): H 8.260 8.260 7.933 0.327 RESID 30 (S): HA 4.703 4.703 4.513 0.190 RESID 30 (S): H 8.404 8.404 8.286 0.119 RESID 33 (S): HA 4.428 4.428 4.302 0.126 RESID 33 (S): CA 63.040 63.040 60.519 2.521 RESID 33 (S): H 8.322 8.322 8.553 -0.231 RESID 34 (E): HA 4.315 4.315 4.385 -0.070 RESID 34 (E): CA 56.570 56.570 55.948 0.622 RESID 34 (E): H 8.404 8.404 8.338 0.066 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.948 ----- 0.648 RESID 4 (F): ----- -0.276 ----- 3.029 ----- -0.046 RESID 5 (F): ----- -0.253 ----- -0.504 ----- -0.504 RESID 6 (K): ----- -0.130 ----- -0.402 ----- 0.395 RESID 7 (R): ----- -0.350 ----- 1.316 ----- 0.240 RESID 8 (Q): ----- -0.237 ----- 0.551 ----- -0.485 RESID 9 (Y): ----- -0.209 ----- 7.814 ----- -0.553 RESID 10 (K): ----- -0.315 ----- 3.873 ----- 0.100 RESID 11 (E): ----- -0.174 ----- -0.345 ----- 0.217 RESID 12 (M): ----- -0.365 ----- -1.812 ----- -0.116 RESID 13 (M): ----- 0.075 ----- -1.961 ----- 0.128 RESID 14 (E): ----- 0.174 ----- -2.123 ----- -0.051 RESID 15 (E): ----- 0.011 ----- -1.527 ----- 0.258 RESID 16 (A): ----- -0.145 ----- -0.314 ----- 0.577 RESID 17 (N): ----- -0.006 ----- 1.469 ----- 0.412 RESID 18 (G): ----- ----- ----- 0.672 ----- 0.524 RESID 19 (Q): ----- 0.266 ----- -2.934 ----- -0.149 RESID 20 (I): ----- -0.087 ----- -3.094 ----- 0.011 RESID 21 (A): ----- -0.213 ----- 0.680 ----- 1.002 RESID 22 (P): ----- 0.067 ----- ----- ----- ----- RESID 23 (E): ----- 0.151 ----- -1.202 ----- 0.453 RESID 24 (N): ----- 0.235 ----- ----- ----- 0.924 RESID 25 (G): ----- ----- ----- 0.317 ----- 0.071 RESID 26 (T): ----- -0.042 ----- -1.505 ----- 0.139 RESID 27 (Q): ----- -0.210 ----- -0.096 ----- 0.119 RESID 28 (T): ----- 0.221 ----- 0.366 ----- 0.327 RESID 30 (S): ----- 0.190 ----- ----- ----- 0.119 RESID 33 (S): ----- 0.126 ----- 2.521 ----- -0.231 RESID 34 (E): ----- -0.070 ----- 0.622 ----- 0.066 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 33 Average Difference: 0.034 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.377 ppm Count: 27 Average Difference: -0.412 +/- 2.385 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 29 Average Difference: -0.162 +/- 0.374 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.475 -0.504 RESID 2 (V): CA 65.390 65.390 63.859 1.531 RESID 2 (V): H 8.651 8.651 8.589 0.062 RESID 3 (G): CA 50.820 50.820 47.017 3.803 RESID 3 (G): H 9.014 9.014 8.420 0.594 RESID 4 (F): HA 4.288 4.288 4.531 -0.243 RESID 4 (F): CA 61.890 61.890 59.002 2.888 RESID 4 (F): H 7.829 7.829 8.026 -0.197 RESID 5 (F): HA 4.113 4.113 4.296 -0.183 RESID 5 (F): CA 60.900 60.900 61.176 -0.276 RESID 5 (F): H 7.706 7.706 8.353 -0.647 RESID 6 (K): HA 4.016 4.016 4.096 -0.080 RESID 6 (K): CA 58.650 58.650 59.399 -0.749 RESID 6 (K): H 8.272 8.272 8.076 0.196 RESID 7 (R): HA 4.080 4.080 4.501 -0.421 RESID 7 (R): CA 58.710 58.710 57.211 1.499 RESID 7 (R): H 7.908 7.908 7.514 0.394 RESID 8 (Q): HA 4.080 4.080 4.242 -0.162 RESID 8 (Q): CA 58.650 58.650 58.538 0.112 RESID 8 (Q): H 7.935 7.935 8.296 -0.361 RESID 9 (Y): HA 4.076 4.076 4.352 -0.276 RESID 9 (Y): CA 69.560 69.560 61.400 8.160 RESID 9 (Y): H 8.270 8.270 8.772 -0.502 RESID 10 (K): HA 3.822 3.822 4.245 -0.423 RESID 10 (K): CA 63.700 63.700 58.458 5.242 RESID 10 (K): H 7.938 7.938 7.814 0.124 RESID 11 (E): HA 4.018 4.018 4.256 -0.238 RESID 11 (E): CA 58.650 58.650 58.656 -0.006 RESID 11 (E): H 7.906 7.906 7.795 0.111 RESID 12 (M): HA 4.194 4.194 4.382 -0.188 RESID 12 (M): CA 56.900 56.900 58.550 -1.650 RESID 12 (M): H 8.022 8.022 8.210 -0.188 RESID 13 (M): HA 4.194 4.194 4.317 -0.123 RESID 13 (M): CA 56.900 56.900 58.585 -1.685 RESID 13 (M): H 8.022 8.022 7.883 0.139 RESID 14 (E): HA 4.175 4.175 4.083 0.092 RESID 14 (E): CA 57.400 57.400 58.480 -1.080 RESID 14 (E): H 7.841 7.841 7.891 -0.050 RESID 15 (E): HA 4.181 4.181 4.215 -0.034 RESID 15 (E): CA 57.340 57.340 58.548 -1.208 RESID 15 (E): H 8.095 8.095 7.770 0.325 RESID 16 (A): HA 4.236 4.236 4.413 -0.177 RESID 16 (A): CA 52.950 52.950 53.262 -0.312 RESID 16 (A): H 8.184 8.184 7.695 0.489 RESID 17 (N): HA 4.630 4.630 4.679 -0.049 RESID 17 (N): CA 55.150 55.150 53.401 1.749 RESID 17 (N): H 8.204 8.204 7.606 0.598 RESID 18 (G): CA 45.390 45.390 44.482 0.908 RESID 18 (G): H 8.185 8.185 7.630 0.555 RESID 19 (Q): HA 4.331 4.331 4.067 0.264 RESID 19 (Q): CA 55.690 55.690 58.568 -2.878 RESID 19 (Q): H 8.095 8.095 8.207 -0.112 RESID 20 (I): HA 4.140 4.140 4.193 -0.053 RESID 20 (I): CA 57.500 57.500 60.715 -3.215 RESID 20 (I): H 8.072 8.072 7.972 0.100 RESID 21 (A): HA 4.588 4.588 4.797 -0.209 RESID 21 (A): CA 50.430 50.430 49.742 0.688 RESID 21 (A): H 8.363 8.363 7.357 1.006 RESID 22 (P): HA 4.387 4.387 4.334 0.053 RESID 23 (E): HA 4.222 4.222 4.072 0.150 RESID 23 (E): CA 56.790 56.790 57.981 -1.191 RESID 23 (E): H 8.572 8.572 8.145 0.427 RESID 24 (N): HA 4.702 4.702 4.421 0.281 RESID 24 (N): H 8.424 8.424 7.569 0.855 RESID 25 (G): CA 45.390 45.390 45.207 0.183 RESID 25 (G): H 8.334 8.334 8.231 0.103 RESID 26 (T): HA 4.319 4.319 4.244 0.075 RESID 26 (T): CA 61.830 61.830 64.954 -3.124 RESID 26 (T): H 8.025 8.025 8.217 -0.192 RESID 27 (Q): HA 4.393 4.393 4.532 -0.139 RESID 27 (Q): CA 55.580 55.580 55.506 0.074 RESID 27 (Q): H 8.415 8.415 8.073 0.342 RESID 28 (T): HA 4.503 4.503 4.462 0.041 RESID 28 (T): CA 62.760 62.760 63.165 -0.405 RESID 28 (T): H 8.260 8.260 8.032 0.228 RESID 30 (S): HA 4.703 4.703 4.523 0.180 RESID 30 (S): H 8.404 8.404 8.182 0.222 RESID 33 (S): HA 4.428 4.428 4.279 0.149 RESID 33 (S): CA 63.040 63.040 60.777 2.263 RESID 33 (S): H 8.322 8.322 8.607 -0.285 RESID 34 (E): HA 4.315 4.315 4.319 -0.004 RESID 34 (E): CA 56.570 56.570 56.269 0.301 RESID 34 (E): H 8.404 8.404 7.720 0.684 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.803 ----- 0.594 RESID 4 (F): ----- -0.243 ----- 2.888 ----- -0.197 RESID 5 (F): ----- -0.183 ----- -0.276 ----- -0.647 RESID 6 (K): ----- -0.080 ----- -0.749 ----- 0.196 RESID 7 (R): ----- -0.421 ----- 1.499 ----- 0.394 RESID 8 (Q): ----- -0.162 ----- 0.112 ----- -0.361 RESID 9 (Y): ----- -0.276 ----- 8.160 ----- -0.502 RESID 10 (K): ----- -0.423 ----- 5.242 ----- 0.124 RESID 11 (E): ----- -0.238 ----- -0.006 ----- 0.111 RESID 12 (M): ----- -0.188 ----- -1.650 ----- -0.188 RESID 13 (M): ----- -0.123 ----- -1.685 ----- 0.139 RESID 14 (E): ----- 0.092 ----- -1.080 ----- -0.050 RESID 15 (E): ----- -0.034 ----- -1.208 ----- 0.325 RESID 16 (A): ----- -0.177 ----- -0.312 ----- 0.489 RESID 17 (N): ----- -0.049 ----- 1.749 ----- 0.598 RESID 18 (G): ----- ----- ----- 0.908 ----- 0.555 RESID 19 (Q): ----- 0.264 ----- -2.878 ----- -0.112 RESID 20 (I): ----- -0.053 ----- -3.215 ----- 0.100 RESID 21 (A): ----- -0.209 ----- 0.688 ----- 1.006 RESID 22 (P): ----- 0.053 ----- ----- ----- ----- RESID 23 (E): ----- 0.150 ----- -1.191 ----- 0.427 RESID 24 (N): ----- 0.281 ----- ----- ----- 0.855 RESID 25 (G): ----- ----- ----- 0.183 ----- 0.103 RESID 26 (T): ----- 0.075 ----- -3.124 ----- -0.192 RESID 27 (Q): ----- -0.139 ----- 0.074 ----- 0.342 RESID 28 (T): ----- 0.041 ----- -0.405 ----- 0.228 RESID 30 (S): ----- 0.180 ----- ----- ----- 0.222 RESID 33 (S): ----- 0.149 ----- 2.263 ----- -0.285 RESID 34 (E): ----- -0.004 ----- 0.301 ----- 0.684 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 33 Average Difference: 0.038 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.509 ppm Count: 27 Average Difference: -0.430 +/- 2.519 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: 0.425 ppm Count: 29 Average Difference: -0.173 +/- 0.395 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.437 -0.466 RESID 2 (V): CA 65.390 65.390 64.050 1.340 RESID 2 (V): H 8.651 8.651 8.698 -0.047 RESID 3 (G): CA 50.820 50.820 46.966 3.854 RESID 3 (G): H 9.014 9.014 8.471 0.543 RESID 4 (F): HA 4.288 4.288 4.566 -0.278 RESID 4 (F): CA 61.890 61.890 58.827 3.063 RESID 4 (F): H 7.829 7.829 7.933 -0.104 RESID 5 (F): HA 4.113 4.113 4.371 -0.258 RESID 5 (F): CA 60.900 60.900 61.306 -0.406 RESID 5 (F): H 7.706 7.706 8.393 -0.687 RESID 6 (K): HA 4.016 4.016 4.138 -0.122 RESID 6 (K): CA 58.650 58.650 58.948 -0.298 RESID 6 (K): H 8.272 8.272 7.834 0.438 RESID 7 (R): HA 4.080 4.080 4.570 -0.490 RESID 7 (R): CA 58.710 58.710 56.525 2.185 RESID 7 (R): H 7.908 7.908 7.653 0.255 RESID 8 (Q): HA 4.080 4.080 4.244 -0.164 RESID 8 (Q): CA 58.650 58.650 58.522 0.128 RESID 8 (Q): H 7.935 7.935 8.416 -0.481 RESID 9 (Y): HA 4.076 4.076 4.183 -0.107 RESID 9 (Y): CA 69.560 69.560 61.927 7.633 RESID 9 (Y): H 8.270 8.270 8.737 -0.467 RESID 10 (K): HA 3.822 3.822 4.182 -0.360 RESID 10 (K): CA 63.700 63.700 59.238 4.462 RESID 10 (K): H 7.938 7.938 7.882 0.056 RESID 11 (E): HA 4.018 4.018 4.164 -0.146 RESID 11 (E): CA 58.650 58.650 59.352 -0.702 RESID 11 (E): H 7.906 7.906 7.766 0.140 RESID 12 (M): HA 4.194 4.194 4.548 -0.354 RESID 12 (M): CA 56.900 56.900 58.448 -1.548 RESID 12 (M): H 8.022 8.022 8.078 -0.056 RESID 13 (M): HA 4.194 4.194 4.205 -0.011 RESID 13 (M): CA 56.900 56.900 58.440 -1.540 RESID 13 (M): H 8.022 8.022 7.923 0.099 RESID 14 (E): HA 4.175 4.175 4.024 0.151 RESID 14 (E): CA 57.400 57.400 59.151 -1.751 RESID 14 (E): H 7.841 7.841 7.931 -0.090 RESID 15 (E): HA 4.181 4.181 4.164 0.017 RESID 15 (E): CA 57.340 57.340 58.899 -1.559 RESID 15 (E): H 8.095 8.095 7.763 0.332 RESID 16 (A): HA 4.236 4.236 4.381 -0.145 RESID 16 (A): CA 52.950 52.950 53.270 -0.320 RESID 16 (A): H 8.184 8.184 7.692 0.492 RESID 17 (N): HA 4.630 4.630 4.707 -0.077 RESID 17 (N): CA 55.150 55.150 53.269 1.881 RESID 17 (N): H 8.204 8.204 7.621 0.583 RESID 18 (G): CA 45.390 45.390 44.458 0.932 RESID 18 (G): H 8.185 8.185 7.523 0.662 RESID 19 (Q): HA 4.331 4.331 4.156 0.175 RESID 19 (Q): CA 55.690 55.690 58.493 -2.803 RESID 19 (Q): H 8.095 8.095 8.020 0.075 RESID 20 (I): HA 4.140 4.140 4.197 -0.057 RESID 20 (I): CA 57.500 57.500 60.696 -3.196 RESID 20 (I): H 8.072 8.072 7.881 0.191 RESID 21 (A): HA 4.588 4.588 4.837 -0.249 RESID 21 (A): CA 50.430 50.430 49.578 0.852 RESID 21 (A): H 8.363 8.363 7.322 1.041 RESID 22 (P): HA 4.387 4.387 4.318 0.069 RESID 23 (E): HA 4.222 4.222 4.044 0.178 RESID 23 (E): CA 56.790 56.790 58.116 -1.326 RESID 23 (E): H 8.572 8.572 8.157 0.415 RESID 24 (N): HA 4.702 4.702 4.428 0.274 RESID 24 (N): H 8.424 8.424 7.564 0.861 RESID 25 (G): CA 45.390 45.390 45.160 0.230 RESID 25 (G): H 8.334 8.334 8.197 0.137 RESID 26 (T): HA 4.319 4.319 4.223 0.096 RESID 26 (T): CA 61.830 61.830 64.908 -3.078 RESID 26 (T): H 8.025 8.025 8.279 -0.254 RESID 27 (Q): HA 4.393 4.393 4.508 -0.115 RESID 27 (Q): CA 55.580 55.580 55.547 0.033 RESID 27 (Q): H 8.415 8.415 8.304 0.111 RESID 28 (T): HA 4.503 4.503 4.230 0.273 RESID 28 (T): CA 62.760 62.760 62.813 -0.053 RESID 28 (T): H 8.260 8.260 7.977 0.283 RESID 30 (S): HA 4.703 4.703 4.471 0.232 RESID 30 (S): H 8.404 8.404 8.182 0.222 RESID 33 (S): HA 4.428 4.428 4.316 0.112 RESID 33 (S): CA 63.040 63.040 60.313 2.727 RESID 33 (S): H 8.322 8.322 8.456 -0.134 RESID 34 (E): HA 4.315 4.315 4.275 0.040 RESID 34 (E): CA 56.570 56.570 57.535 -0.965 RESID 34 (E): H 8.404 8.404 8.319 0.085 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.854 ----- 0.543 RESID 4 (F): ----- -0.278 ----- 3.063 ----- -0.104 RESID 5 (F): ----- -0.258 ----- -0.406 ----- -0.687 RESID 6 (K): ----- -0.122 ----- -0.298 ----- 0.438 RESID 7 (R): ----- -0.490 ----- 2.185 ----- 0.255 RESID 8 (Q): ----- -0.164 ----- 0.128 ----- -0.481 RESID 9 (Y): ----- -0.107 ----- 7.633 ----- -0.467 RESID 10 (K): ----- -0.360 ----- 4.462 ----- 0.056 RESID 11 (E): ----- -0.146 ----- -0.702 ----- 0.140 RESID 12 (M): ----- -0.354 ----- -1.548 ----- -0.056 RESID 13 (M): ----- -0.011 ----- -1.540 ----- 0.099 RESID 14 (E): ----- 0.151 ----- -1.751 ----- -0.090 RESID 15 (E): ----- 0.017 ----- -1.559 ----- 0.332 RESID 16 (A): ----- -0.145 ----- -0.320 ----- 0.492 RESID 17 (N): ----- -0.077 ----- 1.881 ----- 0.583 RESID 18 (G): ----- ----- ----- 0.932 ----- 0.662 RESID 19 (Q): ----- 0.175 ----- -2.803 ----- 0.075 RESID 20 (I): ----- -0.057 ----- -3.196 ----- 0.191 RESID 21 (A): ----- -0.249 ----- 0.852 ----- 1.041 RESID 22 (P): ----- 0.069 ----- ----- ----- ----- RESID 23 (E): ----- 0.178 ----- -1.326 ----- 0.415 RESID 24 (N): ----- 0.274 ----- ----- ----- 0.861 RESID 25 (G): ----- ----- ----- 0.230 ----- 0.137 RESID 26 (T): ----- 0.096 ----- -3.078 ----- -0.254 RESID 27 (Q): ----- -0.115 ----- 0.033 ----- 0.111 RESID 28 (T): ----- 0.273 ----- -0.053 ----- 0.283 RESID 30 (S): ----- 0.232 ----- ----- ----- 0.222 RESID 33 (S): ----- 0.112 ----- 2.727 ----- -0.134 RESID 34 (E): ----- 0.040 ----- -0.965 ----- 0.085 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 33 Average Difference: 0.022 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.457 ppm Count: 27 Average Difference: -0.362 +/- 2.476 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 29 Average Difference: -0.162 +/- 0.387 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.434 -0.463 RESID 2 (V): CA 65.390 65.390 63.888 1.502 RESID 2 (V): H 8.651 8.651 8.631 0.020 RESID 3 (G): CA 50.820 50.820 46.878 3.942 RESID 3 (G): H 9.014 9.014 8.440 0.574 RESID 4 (F): HA 4.288 4.288 4.553 -0.265 RESID 4 (F): CA 61.890 61.890 58.924 2.966 RESID 4 (F): H 7.829 7.829 7.886 -0.057 RESID 5 (F): HA 4.113 4.113 4.342 -0.229 RESID 5 (F): CA 60.900 60.900 61.344 -0.444 RESID 5 (F): H 7.706 7.706 8.254 -0.548 RESID 6 (K): HA 4.016 4.016 4.091 -0.075 RESID 6 (K): CA 58.650 58.650 59.612 -0.962 RESID 6 (K): H 8.272 8.272 7.905 0.367 RESID 7 (R): HA 4.080 4.080 4.523 -0.443 RESID 7 (R): CA 58.710 58.710 57.327 1.383 RESID 7 (R): H 7.908 7.908 7.686 0.222 RESID 8 (Q): HA 4.080 4.080 4.236 -0.156 RESID 8 (Q): CA 58.650 58.650 58.583 0.067 RESID 8 (Q): H 7.935 7.935 8.345 -0.410 RESID 9 (Y): HA 4.076 4.076 4.187 -0.111 RESID 9 (Y): CA 69.560 69.560 61.684 7.875 RESID 9 (Y): H 8.270 8.270 8.671 -0.401 RESID 10 (K): HA 3.822 3.822 4.080 -0.258 RESID 10 (K): CA 63.700 63.700 59.848 3.852 RESID 10 (K): H 7.938 7.938 7.911 0.027 RESID 11 (E): HA 4.018 4.018 4.460 -0.442 RESID 11 (E): CA 58.650 58.650 58.444 0.206 RESID 11 (E): H 7.906 7.906 7.753 0.153 RESID 12 (M): HA 4.194 4.194 4.321 -0.127 RESID 12 (M): CA 56.900 56.900 58.009 -1.109 RESID 12 (M): H 8.022 8.022 7.953 0.069 RESID 13 (M): HA 4.194 4.194 4.166 0.028 RESID 13 (M): CA 56.900 56.900 58.944 -2.044 RESID 13 (M): H 8.022 8.022 7.913 0.109 RESID 14 (E): HA 4.175 4.175 4.037 0.138 RESID 14 (E): CA 57.400 57.400 58.773 -1.373 RESID 14 (E): H 7.841 7.841 7.958 -0.117 RESID 15 (E): HA 4.181 4.181 4.180 0.001 RESID 15 (E): CA 57.340 57.340 58.471 -1.131 RESID 15 (E): H 8.095 8.095 7.680 0.415 RESID 16 (A): HA 4.236 4.236 4.409 -0.173 RESID 16 (A): CA 52.950 52.950 53.356 -0.406 RESID 16 (A): H 8.184 8.184 7.674 0.510 RESID 17 (N): HA 4.630 4.630 4.640 -0.010 RESID 17 (N): CA 55.150 55.150 53.499 1.651 RESID 17 (N): H 8.204 8.204 7.665 0.539 RESID 18 (G): CA 45.390 45.390 44.497 0.893 RESID 18 (G): H 8.185 8.185 7.886 0.299 RESID 19 (Q): HA 4.331 4.331 4.185 0.146 RESID 19 (Q): CA 55.690 55.690 58.354 -2.664 RESID 19 (Q): H 8.095 8.095 8.062 0.033 RESID 20 (I): HA 4.140 4.140 4.217 -0.077 RESID 20 (I): CA 57.500 57.500 60.487 -2.987 RESID 20 (I): H 8.072 8.072 7.902 0.170 RESID 21 (A): HA 4.588 4.588 4.840 -0.252 RESID 21 (A): CA 50.430 50.430 49.591 0.839 RESID 21 (A): H 8.363 8.363 7.312 1.051 RESID 22 (P): HA 4.387 4.387 4.315 0.072 RESID 23 (E): HA 4.222 4.222 4.055 0.167 RESID 23 (E): CA 56.790 56.790 58.453 -1.663 RESID 23 (E): H 8.572 8.572 8.284 0.288 RESID 24 (N): HA 4.702 4.702 4.488 0.214 RESID 24 (N): H 8.424 8.424 7.598 0.826 RESID 25 (G): CA 45.390 45.390 45.101 0.289 RESID 25 (G): H 8.334 8.334 8.207 0.127 RESID 26 (T): HA 4.319 4.319 4.306 0.013 RESID 26 (T): CA 61.830 61.830 64.810 -2.980 RESID 26 (T): H 8.025 8.025 8.427 -0.402 RESID 27 (Q): HA 4.393 4.393 4.494 -0.101 RESID 27 (Q): CA 55.580 55.580 55.554 0.026 RESID 27 (Q): H 8.415 8.415 8.271 0.144 RESID 28 (T): HA 4.503 4.503 4.334 0.169 RESID 28 (T): CA 62.760 62.760 63.162 -0.402 RESID 28 (T): H 8.260 8.260 8.011 0.249 RESID 30 (S): HA 4.703 4.703 4.749 -0.046 RESID 30 (S): H 8.404 8.404 8.059 0.345 RESID 33 (S): HA 4.428 4.428 4.284 0.144 RESID 33 (S): CA 63.040 63.040 60.326 2.714 RESID 33 (S): H 8.322 8.322 8.427 -0.105 RESID 34 (E): HA 4.315 4.315 4.247 0.068 RESID 34 (E): CA 56.570 56.570 57.551 -0.981 RESID 34 (E): H 8.404 8.404 8.578 -0.174 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.942 ----- 0.574 RESID 4 (F): ----- -0.265 ----- 2.966 ----- -0.057 RESID 5 (F): ----- -0.229 ----- -0.444 ----- -0.548 RESID 6 (K): ----- -0.075 ----- -0.962 ----- 0.367 RESID 7 (R): ----- -0.443 ----- 1.383 ----- 0.222 RESID 8 (Q): ----- -0.156 ----- 0.067 ----- -0.410 RESID 9 (Y): ----- -0.111 ----- 7.875 ----- -0.401 RESID 10 (K): ----- -0.258 ----- 3.852 ----- 0.027 RESID 11 (E): ----- -0.442 ----- 0.206 ----- 0.153 RESID 12 (M): ----- -0.127 ----- -1.109 ----- 0.069 RESID 13 (M): ----- 0.028 ----- -2.044 ----- 0.109 RESID 14 (E): ----- 0.138 ----- -1.373 ----- -0.117 RESID 15 (E): ----- 0.001 ----- -1.131 ----- 0.415 RESID 16 (A): ----- -0.173 ----- -0.406 ----- 0.510 RESID 17 (N): ----- -0.010 ----- 1.651 ----- 0.539 RESID 18 (G): ----- ----- ----- 0.893 ----- 0.299 RESID 19 (Q): ----- 0.146 ----- -2.664 ----- 0.033 RESID 20 (I): ----- -0.077 ----- -2.987 ----- 0.170 RESID 21 (A): ----- -0.252 ----- 0.839 ----- 1.051 RESID 22 (P): ----- 0.072 ----- ----- ----- ----- RESID 23 (E): ----- 0.167 ----- -1.663 ----- 0.288 RESID 24 (N): ----- 0.214 ----- ----- ----- 0.826 RESID 25 (G): ----- ----- ----- 0.289 ----- 0.127 RESID 26 (T): ----- 0.013 ----- -2.980 ----- -0.402 RESID 27 (Q): ----- -0.101 ----- 0.026 ----- 0.144 RESID 28 (T): ----- 0.169 ----- -0.402 ----- 0.249 RESID 30 (S): ----- -0.046 ----- ----- ----- 0.345 RESID 33 (S): ----- 0.144 ----- 2.714 ----- -0.105 RESID 34 (E): ----- 0.068 ----- -0.981 ----- -0.174 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 33 Average Difference: 0.031 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.402 ppm Count: 27 Average Difference: -0.335 +/- 2.423 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: 0.387 ppm Count: 29 Average Difference: -0.149 +/- 0.363 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.436 -0.465 RESID 2 (V): CA 65.390 65.390 63.887 1.503 RESID 2 (V): H 8.651 8.651 8.630 0.021 RESID 3 (G): CA 50.820 50.820 46.861 3.959 RESID 3 (G): H 9.014 9.014 8.433 0.581 RESID 4 (F): HA 4.288 4.288 4.565 -0.277 RESID 4 (F): CA 61.890 61.890 58.817 3.073 RESID 4 (F): H 7.829 7.829 7.871 -0.042 RESID 5 (F): HA 4.113 4.113 4.354 -0.241 RESID 5 (F): CA 60.900 60.900 61.283 -0.383 RESID 5 (F): H 7.706 7.706 8.223 -0.517 RESID 6 (K): HA 4.016 4.016 4.056 -0.040 RESID 6 (K): CA 58.650 58.650 59.444 -0.794 RESID 6 (K): H 8.272 8.272 7.819 0.453 RESID 7 (R): HA 4.080 4.080 4.458 -0.378 RESID 7 (R): CA 58.710 58.710 57.062 1.648 RESID 7 (R): H 7.908 7.908 7.641 0.267 RESID 8 (Q): HA 4.080 4.080 4.516 -0.436 RESID 8 (Q): CA 58.650 58.650 58.325 0.325 RESID 8 (Q): H 7.935 7.935 8.352 -0.417 RESID 9 (Y): HA 4.076 4.076 4.227 -0.151 RESID 9 (Y): CA 69.560 69.560 61.889 7.670 RESID 9 (Y): H 8.270 8.270 8.695 -0.425 RESID 10 (K): HA 3.822 3.822 4.150 -0.328 RESID 10 (K): CA 63.700 63.700 59.083 4.617 RESID 10 (K): H 7.938 7.938 7.933 0.005 RESID 11 (E): HA 4.018 4.018 4.388 -0.370 RESID 11 (E): CA 58.650 58.650 58.805 -0.155 RESID 11 (E): H 7.906 7.906 7.780 0.126 RESID 12 (M): HA 4.194 4.194 4.644 -0.450 RESID 12 (M): CA 56.900 56.900 57.482 -0.582 RESID 12 (M): H 8.022 8.022 7.962 0.060 RESID 13 (M): HA 4.194 4.194 4.200 -0.006 RESID 13 (M): CA 56.900 56.900 58.090 -1.190 RESID 13 (M): H 8.022 8.022 7.787 0.235 RESID 14 (E): HA 4.175 4.175 4.062 0.113 RESID 14 (E): CA 57.400 57.400 58.974 -1.574 RESID 14 (E): H 7.841 7.841 7.880 -0.039 RESID 15 (E): HA 4.181 4.181 4.170 0.011 RESID 15 (E): CA 57.340 57.340 58.368 -1.028 RESID 15 (E): H 8.095 8.095 7.766 0.329 RESID 16 (A): HA 4.236 4.236 4.323 -0.087 RESID 16 (A): CA 52.950 52.950 53.003 -0.053 RESID 16 (A): H 8.184 8.184 7.567 0.617 RESID 17 (N): HA 4.630 4.630 4.620 0.010 RESID 17 (N): CA 55.150 55.150 53.666 1.484 RESID 17 (N): H 8.204 8.204 7.806 0.398 RESID 18 (G): CA 45.390 45.390 44.658 0.732 RESID 18 (G): H 8.185 8.185 7.476 0.709 RESID 19 (Q): HA 4.331 4.331 4.046 0.285 RESID 19 (Q): CA 55.690 55.690 58.560 -2.870 RESID 19 (Q): H 8.095 8.095 7.934 0.161 RESID 20 (I): HA 4.140 4.140 4.274 -0.134 RESID 20 (I): CA 57.500 57.500 60.363 -2.863 RESID 20 (I): H 8.072 8.072 8.127 -0.055 RESID 21 (A): HA 4.588 4.588 4.808 -0.220 RESID 21 (A): CA 50.430 50.430 49.763 0.667 RESID 21 (A): H 8.363 8.363 7.183 1.180 RESID 22 (P): HA 4.387 4.387 4.306 0.081 RESID 23 (E): HA 4.222 4.222 4.014 0.208 RESID 23 (E): CA 56.790 56.790 57.862 -1.072 RESID 23 (E): H 8.572 8.572 8.493 0.079 RESID 24 (N): HA 4.702 4.702 4.475 0.227 RESID 24 (N): H 8.424 8.424 7.539 0.885 RESID 25 (G): CA 45.390 45.390 45.314 0.076 RESID 25 (G): H 8.334 8.334 8.267 0.067 RESID 26 (T): HA 4.319 4.319 4.293 0.026 RESID 26 (T): CA 61.830 61.830 64.646 -2.816 RESID 26 (T): H 8.025 8.025 7.797 0.228 RESID 27 (Q): HA 4.393 4.393 4.528 -0.135 RESID 27 (Q): CA 55.580 55.580 55.595 -0.015 RESID 27 (Q): H 8.415 8.415 7.741 0.674 RESID 28 (T): HA 4.503 4.503 4.459 0.044 RESID 28 (T): CA 62.760 62.760 63.073 -0.313 RESID 28 (T): H 8.260 8.260 8.048 0.212 RESID 30 (S): HA 4.703 4.703 4.492 0.211 RESID 30 (S): H 8.404 8.404 8.112 0.292 RESID 33 (S): HA 4.428 4.428 4.469 -0.041 RESID 33 (S): CA 63.040 63.040 59.469 3.571 RESID 33 (S): H 8.322 8.322 8.562 -0.240 RESID 34 (E): HA 4.315 4.315 4.406 -0.091 RESID 34 (E): CA 56.570 56.570 56.817 -0.247 RESID 34 (E): H 8.404 8.404 8.259 0.145 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.959 ----- 0.581 RESID 4 (F): ----- -0.277 ----- 3.073 ----- -0.042 RESID 5 (F): ----- -0.241 ----- -0.383 ----- -0.517 RESID 6 (K): ----- -0.040 ----- -0.794 ----- 0.453 RESID 7 (R): ----- -0.378 ----- 1.648 ----- 0.267 RESID 8 (Q): ----- -0.436 ----- 0.325 ----- -0.417 RESID 9 (Y): ----- -0.151 ----- 7.670 ----- -0.425 RESID 10 (K): ----- -0.328 ----- 4.617 ----- 0.005 RESID 11 (E): ----- -0.370 ----- -0.155 ----- 0.126 RESID 12 (M): ----- -0.450 ----- -0.582 ----- 0.060 RESID 13 (M): ----- -0.006 ----- -1.190 ----- 0.235 RESID 14 (E): ----- 0.113 ----- -1.574 ----- -0.039 RESID 15 (E): ----- 0.011 ----- -1.028 ----- 0.329 RESID 16 (A): ----- -0.087 ----- -0.053 ----- 0.617 RESID 17 (N): ----- 0.010 ----- 1.484 ----- 0.398 RESID 18 (G): ----- ----- ----- 0.732 ----- 0.709 RESID 19 (Q): ----- 0.285 ----- -2.870 ----- 0.161 RESID 20 (I): ----- -0.134 ----- -2.863 ----- -0.055 RESID 21 (A): ----- -0.220 ----- 0.667 ----- 1.180 RESID 22 (P): ----- 0.081 ----- ----- ----- ----- RESID 23 (E): ----- 0.208 ----- -1.072 ----- 0.079 RESID 24 (N): ----- 0.227 ----- ----- ----- 0.885 RESID 25 (G): ----- ----- ----- 0.076 ----- 0.067 RESID 26 (T): ----- 0.026 ----- -2.816 ----- 0.228 RESID 27 (Q): ----- -0.135 ----- -0.015 ----- 0.674 RESID 28 (T): ----- 0.044 ----- -0.313 ----- 0.212 RESID 30 (S): ----- 0.211 ----- ----- ----- 0.292 RESID 33 (S): ----- -0.041 ----- 3.571 ----- -0.240 RESID 34 (E): ----- -0.091 ----- -0.247 ----- 0.145 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 33 Average Difference: 0.051 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.420 ppm Count: 27 Average Difference: -0.495 +/- 2.413 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 29 Average Difference: -0.206 +/- 0.385 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.540 -0.569 RESID 2 (V): CA 65.390 65.390 64.121 1.270 RESID 2 (V): H 8.651 8.651 8.205 0.446 RESID 3 (G): CA 50.820 50.820 46.886 3.934 RESID 3 (G): H 9.014 9.014 8.374 0.640 RESID 4 (F): HA 4.288 4.288 4.569 -0.281 RESID 4 (F): CA 61.890 61.890 58.961 2.929 RESID 4 (F): H 7.829 7.829 7.899 -0.070 RESID 5 (F): HA 4.113 4.113 4.388 -0.275 RESID 5 (F): CA 60.900 60.900 61.305 -0.405 RESID 5 (F): H 7.706 7.706 8.330 -0.624 RESID 6 (K): HA 4.016 4.016 4.064 -0.048 RESID 6 (K): CA 58.650 58.650 59.095 -0.445 RESID 6 (K): H 8.272 8.272 7.986 0.286 RESID 7 (R): HA 4.080 4.080 4.553 -0.473 RESID 7 (R): CA 58.710 58.710 57.322 1.388 RESID 7 (R): H 7.908 7.908 7.504 0.404 RESID 8 (Q): HA 4.080 4.080 4.225 -0.145 RESID 8 (Q): CA 58.650 58.650 58.268 0.382 RESID 8 (Q): H 7.935 7.935 8.428 -0.493 RESID 9 (Y): HA 4.076 4.076 4.281 -0.205 RESID 9 (Y): CA 69.560 69.560 61.764 7.795 RESID 9 (Y): H 8.270 8.270 8.737 -0.467 RESID 10 (K): HA 3.822 3.822 4.151 -0.329 RESID 10 (K): CA 63.700 63.700 59.785 3.915 RESID 10 (K): H 7.938 7.938 7.822 0.116 RESID 11 (E): HA 4.018 4.018 4.189 -0.171 RESID 11 (E): CA 58.650 58.650 59.086 -0.436 RESID 11 (E): H 7.906 7.906 7.803 0.103 RESID 12 (M): HA 4.194 4.194 4.648 -0.454 RESID 12 (M): CA 56.900 56.900 57.458 -0.558 RESID 12 (M): H 8.022 8.022 8.217 -0.195 RESID 13 (M): HA 4.194 4.194 4.222 -0.028 RESID 13 (M): CA 56.900 56.900 58.293 -1.393 RESID 13 (M): H 8.022 8.022 7.817 0.205 RESID 14 (E): HA 4.175 4.175 4.078 0.097 RESID 14 (E): CA 57.400 57.400 59.143 -1.743 RESID 14 (E): H 7.841 7.841 7.860 -0.019 RESID 15 (E): HA 4.181 4.181 4.210 -0.029 RESID 15 (E): CA 57.340 57.340 58.699 -1.359 RESID 15 (E): H 8.095 8.095 7.817 0.278 RESID 16 (A): HA 4.236 4.236 4.369 -0.133 RESID 16 (A): CA 52.950 52.950 53.341 -0.391 RESID 16 (A): H 8.184 8.184 7.711 0.473 RESID 17 (N): HA 4.630 4.630 4.603 0.027 RESID 17 (N): CA 55.150 55.150 53.792 1.358 RESID 17 (N): H 8.204 8.204 7.699 0.505 RESID 18 (G): CA 45.390 45.390 44.504 0.886 RESID 18 (G): H 8.185 8.185 7.599 0.586 RESID 19 (Q): HA 4.331 4.331 4.052 0.279 RESID 19 (Q): CA 55.690 55.690 58.602 -2.912 RESID 19 (Q): H 8.095 8.095 8.016 0.079 RESID 20 (I): HA 4.140 4.140 4.238 -0.098 RESID 20 (I): CA 57.500 57.500 60.753 -3.253 RESID 20 (I): H 8.072 8.072 8.008 0.064 RESID 21 (A): HA 4.588 4.588 4.802 -0.214 RESID 21 (A): CA 50.430 50.430 49.729 0.701 RESID 21 (A): H 8.363 8.363 7.363 1.000 RESID 22 (P): HA 4.387 4.387 4.332 0.055 RESID 23 (E): HA 4.222 4.222 4.094 0.128 RESID 23 (E): CA 56.790 56.790 57.878 -1.088 RESID 23 (E): H 8.572 8.572 8.177 0.395 RESID 24 (N): HA 4.702 4.702 4.416 0.286 RESID 24 (N): H 8.424 8.424 7.541 0.883 RESID 25 (G): CA 45.390 45.390 45.263 0.127 RESID 25 (G): H 8.334 8.334 8.158 0.176 RESID 26 (T): HA 4.319 4.319 4.190 0.129 RESID 26 (T): CA 61.830 61.830 63.513 -1.683 RESID 26 (T): H 8.025 8.025 8.099 -0.074 RESID 27 (Q): HA 4.393 4.393 4.497 -0.104 RESID 27 (Q): CA 55.580 55.580 55.489 0.091 RESID 27 (Q): H 8.415 8.415 8.034 0.381 RESID 28 (T): HA 4.503 4.503 4.443 0.060 RESID 28 (T): CA 62.760 62.760 63.040 -0.280 RESID 28 (T): H 8.260 8.260 8.063 0.197 RESID 30 (S): HA 4.703 4.703 4.793 -0.090 RESID 30 (S): H 8.404 8.404 8.074 0.330 RESID 33 (S): HA 4.428 4.428 4.312 0.116 RESID 33 (S): CA 63.040 63.040 60.239 2.801 RESID 33 (S): H 8.322 8.322 8.197 0.125 RESID 34 (E): HA 4.315 4.315 4.297 0.018 RESID 34 (E): CA 56.570 56.570 56.911 -0.341 RESID 34 (E): H 8.404 8.404 7.723 0.681 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.934 ----- 0.640 RESID 4 (F): ----- -0.281 ----- 2.929 ----- -0.070 RESID 5 (F): ----- -0.275 ----- -0.405 ----- -0.624 RESID 6 (K): ----- -0.048 ----- -0.445 ----- 0.286 RESID 7 (R): ----- -0.473 ----- 1.388 ----- 0.404 RESID 8 (Q): ----- -0.145 ----- 0.382 ----- -0.493 RESID 9 (Y): ----- -0.205 ----- 7.795 ----- -0.467 RESID 10 (K): ----- -0.329 ----- 3.915 ----- 0.116 RESID 11 (E): ----- -0.171 ----- -0.436 ----- 0.103 RESID 12 (M): ----- -0.454 ----- -0.558 ----- -0.195 RESID 13 (M): ----- -0.028 ----- -1.393 ----- 0.205 RESID 14 (E): ----- 0.097 ----- -1.743 ----- -0.019 RESID 15 (E): ----- -0.029 ----- -1.359 ----- 0.278 RESID 16 (A): ----- -0.133 ----- -0.391 ----- 0.473 RESID 17 (N): ----- 0.027 ----- 1.358 ----- 0.505 RESID 18 (G): ----- ----- ----- 0.886 ----- 0.586 RESID 19 (Q): ----- 0.279 ----- -2.912 ----- 0.079 RESID 20 (I): ----- -0.098 ----- -3.253 ----- 0.064 RESID 21 (A): ----- -0.214 ----- 0.701 ----- 1.000 RESID 22 (P): ----- 0.055 ----- ----- ----- ----- RESID 23 (E): ----- 0.128 ----- -1.088 ----- 0.395 RESID 24 (N): ----- 0.286 ----- ----- ----- 0.883 RESID 25 (G): ----- ----- ----- 0.127 ----- 0.176 RESID 26 (T): ----- 0.129 ----- -1.683 ----- -0.074 RESID 27 (Q): ----- -0.104 ----- 0.091 ----- 0.381 RESID 28 (T): ----- 0.060 ----- -0.280 ----- 0.197 RESID 30 (S): ----- -0.090 ----- ----- ----- 0.330 RESID 33 (S): ----- 0.116 ----- 2.801 ----- 0.125 RESID 34 (E): ----- 0.018 ----- -0.341 ----- 0.681 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 33 Average Difference: 0.043 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.325 ppm Count: 27 Average Difference: -0.418 +/- 2.331 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: 0.434 ppm Count: 29 Average Difference: -0.221 +/- 0.380 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.505 -0.534 RESID 2 (V): CA 65.390 65.390 64.165 1.225 RESID 2 (V): H 8.651 8.651 8.291 0.360 RESID 3 (G): CA 50.820 50.820 46.938 3.882 RESID 3 (G): H 9.014 9.014 8.448 0.566 RESID 4 (F): HA 4.288 4.288 4.512 -0.224 RESID 4 (F): CA 61.890 61.890 59.317 2.573 RESID 4 (F): H 7.829 7.829 7.945 -0.116 RESID 5 (F): HA 4.113 4.113 4.338 -0.225 RESID 5 (F): CA 60.900 60.900 61.370 -0.470 RESID 5 (F): H 7.706 7.706 8.306 -0.600 RESID 6 (K): HA 4.016 4.016 4.114 -0.098 RESID 6 (K): CA 58.650 58.650 59.528 -0.878 RESID 6 (K): H 8.272 8.272 7.997 0.275 RESID 7 (R): HA 4.080 4.080 4.456 -0.376 RESID 7 (R): CA 58.710 58.710 57.673 1.037 RESID 7 (R): H 7.908 7.908 7.651 0.257 RESID 8 (Q): HA 4.080 4.080 4.393 -0.313 RESID 8 (Q): CA 58.650 58.650 58.339 0.311 RESID 8 (Q): H 7.935 7.935 8.464 -0.529 RESID 9 (Y): HA 4.076 4.076 4.184 -0.108 RESID 9 (Y): CA 69.560 69.560 62.232 7.328 RESID 9 (Y): H 8.270 8.270 8.695 -0.425 RESID 10 (K): HA 3.822 3.822 4.142 -0.320 RESID 10 (K): CA 63.700 63.700 59.474 4.226 RESID 10 (K): H 7.938 7.938 7.936 0.003 RESID 11 (E): HA 4.018 4.018 4.167 -0.149 RESID 11 (E): CA 58.650 58.650 59.139 -0.489 RESID 11 (E): H 7.906 7.906 7.666 0.240 RESID 12 (M): HA 4.194 4.194 4.422 -0.228 RESID 12 (M): CA 56.900 56.900 58.406 -1.506 RESID 12 (M): H 8.022 8.022 7.997 0.025 RESID 13 (M): HA 4.194 4.194 4.098 0.096 RESID 13 (M): CA 56.900 56.900 58.325 -1.425 RESID 13 (M): H 8.022 8.022 8.005 0.017 RESID 14 (E): HA 4.175 4.175 4.003 0.172 RESID 14 (E): CA 57.400 57.400 59.197 -1.797 RESID 14 (E): H 7.841 7.841 7.918 -0.077 RESID 15 (E): HA 4.181 4.181 4.191 -0.010 RESID 15 (E): CA 57.340 57.340 58.756 -1.416 RESID 15 (E): H 8.095 8.095 7.834 0.261 RESID 16 (A): HA 4.236 4.236 4.389 -0.153 RESID 16 (A): CA 52.950 52.950 53.250 -0.300 RESID 16 (A): H 8.184 8.184 7.608 0.576 RESID 17 (N): HA 4.630 4.630 4.634 -0.004 RESID 17 (N): CA 55.150 55.150 53.657 1.493 RESID 17 (N): H 8.204 8.204 7.736 0.468 RESID 18 (G): CA 45.390 45.390 44.552 0.838 RESID 18 (G): H 8.185 8.185 7.656 0.529 RESID 19 (Q): HA 4.331 4.331 4.066 0.265 RESID 19 (Q): CA 55.690 55.690 58.464 -2.774 RESID 19 (Q): H 8.095 8.095 8.142 -0.047 RESID 20 (I): HA 4.140 4.140 4.225 -0.085 RESID 20 (I): CA 57.500 57.500 60.594 -3.094 RESID 20 (I): H 8.072 8.072 8.056 0.016 RESID 21 (A): HA 4.588 4.588 4.801 -0.213 RESID 21 (A): CA 50.430 50.430 49.737 0.693 RESID 21 (A): H 8.363 8.363 7.359 1.004 RESID 22 (P): HA 4.387 4.387 4.343 0.044 RESID 23 (E): HA 4.222 4.222 4.171 0.051 RESID 23 (E): CA 56.790 56.790 57.446 -0.655 RESID 23 (E): H 8.572 8.572 8.235 0.337 RESID 24 (N): HA 4.702 4.702 4.412 0.290 RESID 24 (N): H 8.424 8.424 7.517 0.907 RESID 25 (G): CA 45.390 45.390 45.235 0.155 RESID 25 (G): H 8.334 8.334 8.247 0.087 RESID 26 (T): HA 4.319 4.319 4.431 -0.112 RESID 26 (T): CA 61.830 61.830 63.649 -1.819 RESID 26 (T): H 8.025 8.025 8.311 -0.286 RESID 27 (Q): HA 4.393 4.393 4.471 -0.078 RESID 27 (Q): CA 55.580 55.580 55.674 -0.094 RESID 27 (Q): H 8.415 8.415 8.027 0.388 RESID 28 (T): HA 4.503 4.503 4.236 0.267 RESID 28 (T): CA 62.760 62.760 63.079 -0.319 RESID 28 (T): H 8.260 8.260 7.985 0.275 RESID 30 (S): HA 4.703 4.703 4.490 0.213 RESID 30 (S): H 8.404 8.404 8.070 0.334 RESID 33 (S): HA 4.428 4.428 4.300 0.129 RESID 33 (S): CA 63.040 63.040 60.292 2.748 RESID 33 (S): H 8.322 8.322 7.945 0.377 RESID 34 (E): HA 4.315 4.315 4.327 -0.012 RESID 34 (E): CA 56.570 56.570 56.604 -0.034 RESID 34 (E): H 8.404 8.404 7.668 0.736 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.882 ----- 0.566 RESID 4 (F): ----- -0.224 ----- 2.573 ----- -0.116 RESID 5 (F): ----- -0.225 ----- -0.470 ----- -0.600 RESID 6 (K): ----- -0.098 ----- -0.878 ----- 0.275 RESID 7 (R): ----- -0.376 ----- 1.037 ----- 0.257 RESID 8 (Q): ----- -0.313 ----- 0.311 ----- -0.529 RESID 9 (Y): ----- -0.108 ----- 7.328 ----- -0.425 RESID 10 (K): ----- -0.320 ----- 4.226 ----- 0.003 RESID 11 (E): ----- -0.149 ----- -0.489 ----- 0.240 RESID 12 (M): ----- -0.228 ----- -1.506 ----- 0.025 RESID 13 (M): ----- 0.096 ----- -1.425 ----- 0.017 RESID 14 (E): ----- 0.172 ----- -1.797 ----- -0.077 RESID 15 (E): ----- -0.010 ----- -1.416 ----- 0.261 RESID 16 (A): ----- -0.153 ----- -0.300 ----- 0.576 RESID 17 (N): ----- -0.004 ----- 1.493 ----- 0.468 RESID 18 (G): ----- ----- ----- 0.838 ----- 0.529 RESID 19 (Q): ----- 0.265 ----- -2.774 ----- -0.047 RESID 20 (I): ----- -0.085 ----- -3.094 ----- 0.016 RESID 21 (A): ----- -0.213 ----- 0.693 ----- 1.004 RESID 22 (P): ----- 0.044 ----- ----- ----- ----- RESID 23 (E): ----- 0.051 ----- -0.655 ----- 0.337 RESID 24 (N): ----- 0.290 ----- ----- ----- 0.907 RESID 25 (G): ----- ----- ----- 0.155 ----- 0.087 RESID 26 (T): ----- -0.112 ----- -1.819 ----- -0.286 RESID 27 (Q): ----- -0.078 ----- -0.094 ----- 0.388 RESID 28 (T): ----- 0.267 ----- -0.319 ----- 0.275 RESID 30 (S): ----- 0.213 ----- ----- ----- 0.334 RESID 33 (S): ----- 0.129 ----- 2.748 ----- 0.377 RESID 34 (E): ----- -0.012 ----- -0.034 ----- 0.736 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 33 Average Difference: 0.025 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.268 ppm Count: 27 Average Difference: -0.350 +/- 2.284 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: 0.433 ppm Count: 29 Average Difference: -0.205 +/- 0.388 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.479 -0.508 RESID 2 (V): CA 65.390 65.390 63.856 1.534 RESID 2 (V): H 8.651 8.651 8.584 0.067 RESID 3 (G): CA 50.820 50.820 46.928 3.893 RESID 3 (G): H 9.014 9.014 8.398 0.616 RESID 4 (F): HA 4.288 4.288 4.541 -0.253 RESID 4 (F): CA 61.890 61.890 58.735 3.155 RESID 4 (F): H 7.829 7.829 7.893 -0.064 RESID 5 (F): HA 4.113 4.113 4.318 -0.205 RESID 5 (F): CA 60.900 60.900 61.473 -0.573 RESID 5 (F): H 7.706 7.706 8.302 -0.596 RESID 6 (K): HA 4.016 4.016 4.011 0.005 RESID 6 (K): CA 58.650 58.650 60.022 -1.372 RESID 6 (K): H 8.272 8.272 7.932 0.340 RESID 7 (R): HA 4.080 4.080 4.487 -0.407 RESID 7 (R): CA 58.710 58.710 57.492 1.218 RESID 7 (R): H 7.908 7.908 7.471 0.437 RESID 8 (Q): HA 4.080 4.080 4.268 -0.188 RESID 8 (Q): CA 58.650 58.650 58.576 0.074 RESID 8 (Q): H 7.935 7.935 8.482 -0.547 RESID 9 (Y): HA 4.076 4.076 4.247 -0.171 RESID 9 (Y): CA 69.560 69.560 61.716 7.844 RESID 9 (Y): H 8.270 8.270 8.869 -0.599 RESID 10 (K): HA 3.822 3.822 4.068 -0.246 RESID 10 (K): CA 63.700 63.700 59.734 3.966 RESID 10 (K): H 7.938 7.938 7.956 -0.018 RESID 11 (E): HA 4.018 4.018 4.193 -0.175 RESID 11 (E): CA 58.650 58.650 58.463 0.187 RESID 11 (E): H 7.906 7.906 7.759 0.147 RESID 12 (M): HA 4.194 4.194 4.495 -0.301 RESID 12 (M): CA 56.900 56.900 57.618 -0.718 RESID 12 (M): H 8.022 8.022 7.989 0.033 RESID 13 (M): HA 4.194 4.194 4.172 0.022 RESID 13 (M): CA 56.900 56.900 57.981 -1.081 RESID 13 (M): H 8.022 8.022 8.027 -0.005 RESID 14 (E): HA 4.175 4.175 4.005 0.170 RESID 14 (E): CA 57.400 57.400 58.915 -1.515 RESID 14 (E): H 7.841 7.841 8.005 -0.164 RESID 15 (E): HA 4.181 4.181 4.179 0.002 RESID 15 (E): CA 57.340 57.340 58.433 -1.093 RESID 15 (E): H 8.095 8.095 7.701 0.394 RESID 16 (A): HA 4.236 4.236 4.379 -0.143 RESID 16 (A): CA 52.950 52.950 53.330 -0.380 RESID 16 (A): H 8.184 8.184 7.713 0.471 RESID 17 (N): HA 4.630 4.630 4.630 -0.000 RESID 17 (N): CA 55.150 55.150 53.529 1.621 RESID 17 (N): H 8.204 8.204 7.737 0.467 RESID 18 (G): CA 45.390 45.390 44.481 0.909 RESID 18 (G): H 8.185 8.185 7.623 0.562 RESID 19 (Q): HA 4.331 4.331 4.185 0.146 RESID 19 (Q): CA 55.690 55.690 58.356 -2.666 RESID 19 (Q): H 8.095 8.095 8.020 0.075 RESID 20 (I): HA 4.140 4.140 4.215 -0.075 RESID 20 (I): CA 57.500 57.500 60.491 -2.991 RESID 20 (I): H 8.072 8.072 7.909 0.163 RESID 21 (A): HA 4.588 4.588 4.840 -0.252 RESID 21 (A): CA 50.430 50.430 49.589 0.841 RESID 21 (A): H 8.363 8.363 7.309 1.054 RESID 22 (P): HA 4.387 4.387 4.332 0.055 RESID 23 (E): HA 4.222 4.222 4.057 0.165 RESID 23 (E): CA 56.790 56.790 58.113 -1.323 RESID 23 (E): H 8.572 8.572 8.169 0.403 RESID 24 (N): HA 4.702 4.702 4.482 0.220 RESID 24 (N): H 8.424 8.424 7.503 0.921 RESID 25 (G): CA 45.390 45.390 44.967 0.423 RESID 25 (G): H 8.334 8.334 8.271 0.063 RESID 26 (T): HA 4.319 4.319 4.244 0.075 RESID 26 (T): CA 61.830 61.830 64.417 -2.587 RESID 26 (T): H 8.025 8.025 7.973 0.052 RESID 27 (Q): HA 4.393 4.393 4.547 -0.154 RESID 27 (Q): CA 55.580 55.580 55.632 -0.052 RESID 27 (Q): H 8.415 8.415 8.283 0.132 RESID 28 (T): HA 4.503 4.503 4.244 0.259 RESID 28 (T): CA 62.760 62.760 60.810 1.950 RESID 28 (T): H 8.260 8.260 7.920 0.340 RESID 30 (S): HA 4.703 4.703 4.462 0.241 RESID 30 (S): H 8.404 8.404 8.254 0.150 RESID 33 (S): HA 4.428 4.428 4.147 0.281 RESID 33 (S): CA 63.040 63.040 60.557 2.483 RESID 33 (S): H 8.322 8.322 8.498 -0.176 RESID 34 (E): HA 4.315 4.315 4.224 0.091 RESID 34 (E): CA 56.570 56.570 56.530 0.040 RESID 34 (E): H 8.404 8.404 8.289 0.116 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.893 ----- 0.616 RESID 4 (F): ----- -0.253 ----- 3.155 ----- -0.064 RESID 5 (F): ----- -0.205 ----- -0.573 ----- -0.596 RESID 6 (K): ----- 0.005 ----- -1.372 ----- 0.340 RESID 7 (R): ----- -0.407 ----- 1.218 ----- 0.437 RESID 8 (Q): ----- -0.188 ----- 0.074 ----- -0.547 RESID 9 (Y): ----- -0.171 ----- 7.844 ----- -0.599 RESID 10 (K): ----- -0.246 ----- 3.966 ----- -0.018 RESID 11 (E): ----- -0.175 ----- 0.187 ----- 0.147 RESID 12 (M): ----- -0.301 ----- -0.718 ----- 0.033 RESID 13 (M): ----- 0.022 ----- -1.081 ----- -0.005 RESID 14 (E): ----- 0.170 ----- -1.515 ----- -0.164 RESID 15 (E): ----- 0.002 ----- -1.093 ----- 0.394 RESID 16 (A): ----- -0.143 ----- -0.380 ----- 0.471 RESID 17 (N): ----- -0.000 ----- 1.621 ----- 0.467 RESID 18 (G): ----- ----- ----- 0.909 ----- 0.562 RESID 19 (Q): ----- 0.146 ----- -2.666 ----- 0.075 RESID 20 (I): ----- -0.075 ----- -2.991 ----- 0.163 RESID 21 (A): ----- -0.252 ----- 0.841 ----- 1.054 RESID 22 (P): ----- 0.055 ----- ----- ----- ----- RESID 23 (E): ----- 0.165 ----- -1.323 ----- 0.403 RESID 24 (N): ----- 0.220 ----- ----- ----- 0.921 RESID 25 (G): ----- ----- ----- 0.423 ----- 0.063 RESID 26 (T): ----- 0.075 ----- -2.587 ----- 0.052 RESID 27 (Q): ----- -0.154 ----- -0.052 ----- 0.132 RESID 28 (T): ----- 0.259 ----- 1.950 ----- 0.340 RESID 30 (S): ----- 0.241 ----- ----- ----- 0.150 RESID 33 (S): ----- 0.281 ----- 2.483 ----- -0.176 RESID 34 (E): ----- 0.091 ----- 0.040 ----- 0.116 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 33 Average Difference: 0.007 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.377 ppm Count: 27 Average Difference: -0.511 +/- 2.366 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: 0.416 ppm Count: 29 Average Difference: -0.167 +/- 0.388 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.514 -0.543 RESID 2 (V): CA 65.390 65.390 63.594 1.796 RESID 2 (V): H 8.651 8.651 8.206 0.445 RESID 3 (G): CA 50.820 50.820 46.800 4.021 RESID 3 (G): H 9.014 9.014 8.397 0.617 RESID 4 (F): HA 4.288 4.288 4.563 -0.275 RESID 4 (F): CA 61.890 61.890 58.911 2.979 RESID 4 (F): H 7.829 7.829 7.894 -0.065 RESID 5 (F): HA 4.113 4.113 4.306 -0.193 RESID 5 (F): CA 60.900 60.900 61.172 -0.272 RESID 5 (F): H 7.706 7.706 8.456 -0.750 RESID 6 (K): HA 4.016 4.016 4.013 0.003 RESID 6 (K): CA 58.650 58.650 59.843 -1.193 RESID 6 (K): H 8.272 8.272 7.870 0.402 RESID 7 (R): HA 4.080 4.080 4.419 -0.339 RESID 7 (R): CA 58.710 58.710 57.492 1.218 RESID 7 (R): H 7.908 7.908 7.592 0.316 RESID 8 (Q): HA 4.080 4.080 4.452 -0.372 RESID 8 (Q): CA 58.650 58.650 58.256 0.394 RESID 8 (Q): H 7.935 7.935 8.297 -0.362 RESID 9 (Y): HA 4.076 4.076 4.374 -0.298 RESID 9 (Y): CA 69.560 69.560 61.254 8.306 RESID 9 (Y): H 8.270 8.270 8.639 -0.369 RESID 10 (K): HA 3.822 3.822 4.072 -0.250 RESID 10 (K): CA 63.700 63.700 59.790 3.910 RESID 10 (K): H 7.938 7.938 7.942 -0.004 RESID 11 (E): HA 4.018 4.018 4.449 -0.431 RESID 11 (E): CA 58.650 58.650 58.529 0.121 RESID 11 (E): H 7.906 7.906 7.808 0.098 RESID 12 (M): HA 4.194 4.194 4.479 -0.285 RESID 12 (M): CA 56.900 56.900 58.154 -1.254 RESID 12 (M): H 8.022 8.022 7.922 0.100 RESID 13 (M): HA 4.194 4.194 4.157 0.037 RESID 13 (M): CA 56.900 56.900 58.477 -1.577 RESID 13 (M): H 8.022 8.022 7.971 0.051 RESID 14 (E): HA 4.175 4.175 4.024 0.151 RESID 14 (E): CA 57.400 57.400 58.763 -1.363 RESID 14 (E): H 7.841 7.841 7.986 -0.145 RESID 15 (E): HA 4.181 4.181 4.204 -0.023 RESID 15 (E): CA 57.340 57.340 58.348 -1.008 RESID 15 (E): H 8.095 8.095 7.815 0.280 RESID 16 (A): HA 4.236 4.236 4.367 -0.131 RESID 16 (A): CA 52.950 52.950 53.341 -0.391 RESID 16 (A): H 8.184 8.184 7.708 0.476 RESID 17 (N): HA 4.630 4.630 4.634 -0.004 RESID 17 (N): CA 55.150 55.150 53.719 1.431 RESID 17 (N): H 8.204 8.204 7.668 0.536 RESID 18 (G): CA 45.390 45.390 44.504 0.886 RESID 18 (G): H 8.185 8.185 7.596 0.589 RESID 19 (Q): HA 4.331 4.331 4.053 0.278 RESID 19 (Q): CA 55.690 55.690 58.609 -2.919 RESID 19 (Q): H 8.095 8.095 8.015 0.080 RESID 20 (I): HA 4.140 4.140 4.237 -0.097 RESID 20 (I): CA 57.500 57.500 60.752 -3.252 RESID 20 (I): H 8.072 8.072 8.008 0.064 RESID 21 (A): HA 4.588 4.588 4.803 -0.215 RESID 21 (A): CA 50.430 50.430 49.726 0.704 RESID 21 (A): H 8.363 8.363 7.362 1.001 RESID 22 (P): HA 4.387 4.387 4.310 0.077 RESID 23 (E): HA 4.222 4.222 4.050 0.172 RESID 23 (E): CA 56.790 56.790 58.688 -1.897 RESID 23 (E): H 8.572 8.572 8.337 0.235 RESID 24 (N): HA 4.702 4.702 4.418 0.284 RESID 24 (N): H 8.424 8.424 7.563 0.861 RESID 25 (G): CA 45.390 45.390 45.089 0.301 RESID 25 (G): H 8.334 8.334 8.272 0.062 RESID 26 (T): HA 4.319 4.319 4.258 0.061 RESID 26 (T): CA 61.830 61.830 64.623 -2.793 RESID 26 (T): H 8.025 8.025 8.338 -0.313 RESID 27 (Q): HA 4.393 4.393 4.536 -0.143 RESID 27 (Q): CA 55.580 55.580 55.588 -0.008 RESID 27 (Q): H 8.415 8.415 7.992 0.423 RESID 28 (T): HA 4.503 4.503 4.446 0.057 RESID 28 (T): CA 62.760 62.760 63.077 -0.317 RESID 28 (T): H 8.260 8.260 8.100 0.160 RESID 30 (S): HA 4.703 4.703 4.428 0.275 RESID 30 (S): H 8.404 8.404 8.139 0.265 RESID 33 (S): HA 4.428 4.428 4.329 0.099 RESID 33 (S): CA 63.040 63.040 59.539 3.501 RESID 33 (S): H 8.322 8.322 8.283 0.039 RESID 34 (E): HA 4.315 4.315 4.292 0.023 RESID 34 (E): CA 56.570 56.570 57.605 -1.035 RESID 34 (E): H 8.404 8.404 8.295 0.109 N HA C CA CB H RESID 3 (G): ----- ----- ----- 4.021 ----- 0.617 RESID 4 (F): ----- -0.275 ----- 2.979 ----- -0.065 RESID 5 (F): ----- -0.193 ----- -0.272 ----- -0.750 RESID 6 (K): ----- 0.003 ----- -1.193 ----- 0.402 RESID 7 (R): ----- -0.339 ----- 1.218 ----- 0.316 RESID 8 (Q): ----- -0.372 ----- 0.394 ----- -0.362 RESID 9 (Y): ----- -0.298 ----- 8.306 ----- -0.369 RESID 10 (K): ----- -0.250 ----- 3.910 ----- -0.004 RESID 11 (E): ----- -0.431 ----- 0.121 ----- 0.098 RESID 12 (M): ----- -0.285 ----- -1.254 ----- 0.100 RESID 13 (M): ----- 0.037 ----- -1.577 ----- 0.051 RESID 14 (E): ----- 0.151 ----- -1.363 ----- -0.145 RESID 15 (E): ----- -0.023 ----- -1.008 ----- 0.280 RESID 16 (A): ----- -0.131 ----- -0.391 ----- 0.476 RESID 17 (N): ----- -0.004 ----- 1.431 ----- 0.536 RESID 18 (G): ----- ----- ----- 0.886 ----- 0.589 RESID 19 (Q): ----- 0.278 ----- -2.919 ----- 0.080 RESID 20 (I): ----- -0.097 ----- -3.252 ----- 0.064 RESID 21 (A): ----- -0.215 ----- 0.704 ----- 1.001 RESID 22 (P): ----- 0.077 ----- ----- ----- ----- RESID 23 (E): ----- 0.172 ----- -1.897 ----- 0.235 RESID 24 (N): ----- 0.284 ----- ----- ----- 0.861 RESID 25 (G): ----- ----- ----- 0.301 ----- 0.062 RESID 26 (T): ----- 0.061 ----- -2.793 ----- -0.313 RESID 27 (Q): ----- -0.143 ----- -0.008 ----- 0.423 RESID 28 (T): ----- 0.057 ----- -0.317 ----- 0.160 RESID 30 (S): ----- 0.275 ----- ----- ----- 0.265 RESID 33 (S): ----- 0.099 ----- 3.501 ----- 0.039 RESID 34 (E): ----- 0.023 ----- -1.035 ----- 0.109 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 33 Average Difference: 0.034 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.510 ppm Count: 27 Average Difference: -0.381 +/- 2.528 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: 0.409 ppm Count: 29 Average Difference: -0.179 +/- 0.374 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.506 -0.535 RESID 2 (V): CA 65.390 65.390 63.587 1.804 RESID 2 (V): H 8.651 8.651 8.210 0.441 RESID 3 (G): CA 50.820 50.820 46.891 3.929 RESID 3 (G): H 9.014 9.014 8.420 0.594 RESID 4 (F): HA 4.288 4.288 4.529 -0.241 RESID 4 (F): CA 61.890 61.890 59.009 2.881 RESID 4 (F): H 7.829 7.829 7.962 -0.133 RESID 5 (F): HA 4.113 4.113 4.399 -0.286 RESID 5 (F): CA 60.900 60.900 61.255 -0.355 RESID 5 (F): H 7.706 7.706 8.309 -0.603 RESID 6 (K): HA 4.016 4.016 4.096 -0.080 RESID 6 (K): CA 58.650 58.650 58.642 0.008 RESID 6 (K): H 8.272 8.272 7.893 0.379 RESID 7 (R): HA 4.080 4.080 4.543 -0.463 RESID 7 (R): CA 58.710 58.710 56.797 1.913 RESID 7 (R): H 7.908 7.908 7.438 0.470 RESID 8 (Q): HA 4.080 4.080 4.254 -0.174 RESID 8 (Q): CA 58.650 58.650 58.605 0.045 RESID 8 (Q): H 7.935 7.935 8.316 -0.381 RESID 9 (Y): HA 4.076 4.076 4.210 -0.134 RESID 9 (Y): CA 69.560 69.560 61.971 7.589 RESID 9 (Y): H 8.270 8.270 8.762 -0.492 RESID 10 (K): HA 3.822 3.822 4.155 -0.333 RESID 10 (K): CA 63.700 63.700 58.961 4.739 RESID 10 (K): H 7.938 7.938 7.933 0.005 RESID 11 (E): HA 4.018 4.018 4.205 -0.187 RESID 11 (E): CA 58.650 58.650 58.651 -0.001 RESID 11 (E): H 7.906 7.906 7.789 0.117 RESID 12 (M): HA 4.194 4.194 4.431 -0.237 RESID 12 (M): CA 56.900 56.900 57.649 -0.749 RESID 12 (M): H 8.022 8.022 7.980 0.042 RESID 13 (M): HA 4.194 4.194 4.172 0.022 RESID 13 (M): CA 56.900 56.900 58.721 -1.821 RESID 13 (M): H 8.022 8.022 7.724 0.298 RESID 14 (E): HA 4.175 4.175 4.071 0.104 RESID 14 (E): CA 57.400 57.400 58.809 -1.409 RESID 14 (E): H 7.841 7.841 7.808 0.033 RESID 15 (E): HA 4.181 4.181 4.213 -0.032 RESID 15 (E): CA 57.340 57.340 58.626 -1.286 RESID 15 (E): H 8.095 8.095 7.692 0.403 RESID 16 (A): HA 4.236 4.236 4.393 -0.157 RESID 16 (A): CA 52.950 52.950 53.357 -0.407 RESID 16 (A): H 8.184 8.184 7.674 0.510 RESID 17 (N): HA 4.630 4.630 4.609 0.021 RESID 17 (N): CA 55.150 55.150 53.674 1.476 RESID 17 (N): H 8.204 8.204 7.690 0.514 RESID 18 (G): CA 45.390 45.390 44.505 0.885 RESID 18 (G): H 8.185 8.185 7.630 0.555 RESID 19 (Q): HA 4.331 4.331 4.047 0.284 RESID 19 (Q): CA 55.690 55.690 58.581 -2.891 RESID 19 (Q): H 8.095 8.095 8.041 0.054 RESID 20 (I): HA 4.140 4.140 4.236 -0.096 RESID 20 (I): CA 57.500 57.500 60.746 -3.246 RESID 20 (I): H 8.072 8.072 8.004 0.068 RESID 21 (A): HA 4.588 4.588 4.801 -0.213 RESID 21 (A): CA 50.430 50.430 49.732 0.698 RESID 21 (A): H 8.363 8.363 7.360 1.003 RESID 22 (P): HA 4.387 4.387 4.342 0.045 RESID 23 (E): HA 4.222 4.222 4.137 0.085 RESID 23 (E): CA 56.790 56.790 57.283 -0.493 RESID 23 (E): H 8.572 8.572 8.287 0.285 RESID 24 (N): HA 4.702 4.702 4.414 0.288 RESID 24 (N): H 8.424 8.424 7.584 0.840 RESID 25 (G): CA 45.390 45.390 45.390 0.000 RESID 25 (G): H 8.334 8.334 8.206 0.128 RESID 26 (T): HA 4.319 4.319 4.330 -0.011 RESID 26 (T): CA 61.830 61.830 63.664 -1.835 RESID 26 (T): H 8.025 8.025 8.241 -0.216 RESID 27 (Q): HA 4.393 4.393 4.584 -0.191 RESID 27 (Q): CA 55.580 55.580 55.741 -0.161 RESID 27 (Q): H 8.415 8.415 8.013 0.402 RESID 28 (T): HA 4.503 4.503 4.378 0.125 RESID 28 (T): CA 62.760 62.760 63.313 -0.553 RESID 28 (T): H 8.260 8.260 8.043 0.217 RESID 30 (S): HA 4.703 4.703 4.416 0.287 RESID 30 (S): H 8.404 8.404 8.298 0.106 RESID 33 (S): HA 4.428 4.428 4.332 0.096 RESID 33 (S): CA 63.040 63.040 60.052 2.988 RESID 33 (S): H 8.322 8.322 8.186 0.136 RESID 34 (E): HA 4.315 4.315 4.305 0.010 RESID 34 (E): CA 56.570 56.570 57.172 -0.602 RESID 34 (E): H 8.404 8.404 7.617 0.787 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.929 ----- 0.594 RESID 4 (F): ----- -0.241 ----- 2.881 ----- -0.133 RESID 5 (F): ----- -0.286 ----- -0.355 ----- -0.603 RESID 6 (K): ----- -0.080 ----- 0.008 ----- 0.379 RESID 7 (R): ----- -0.463 ----- 1.913 ----- 0.470 RESID 8 (Q): ----- -0.174 ----- 0.045 ----- -0.381 RESID 9 (Y): ----- -0.134 ----- 7.589 ----- -0.492 RESID 10 (K): ----- -0.333 ----- 4.739 ----- 0.005 RESID 11 (E): ----- -0.187 ----- -0.001 ----- 0.117 RESID 12 (M): ----- -0.237 ----- -0.749 ----- 0.042 RESID 13 (M): ----- 0.022 ----- -1.821 ----- 0.298 RESID 14 (E): ----- 0.104 ----- -1.409 ----- 0.033 RESID 15 (E): ----- -0.032 ----- -1.286 ----- 0.403 RESID 16 (A): ----- -0.157 ----- -0.407 ----- 0.510 RESID 17 (N): ----- 0.021 ----- 1.476 ----- 0.514 RESID 18 (G): ----- ----- ----- 0.885 ----- 0.555 RESID 19 (Q): ----- 0.284 ----- -2.891 ----- 0.054 RESID 20 (I): ----- -0.096 ----- -3.246 ----- 0.068 RESID 21 (A): ----- -0.213 ----- 0.698 ----- 1.003 RESID 22 (P): ----- 0.045 ----- ----- ----- ----- RESID 23 (E): ----- 0.085 ----- -0.493 ----- 0.285 RESID 24 (N): ----- 0.288 ----- ----- ----- 0.840 RESID 25 (G): ----- ----- ----- 0.000 ----- 0.128 RESID 26 (T): ----- -0.011 ----- -1.835 ----- -0.216 RESID 27 (Q): ----- -0.191 ----- -0.161 ----- 0.402 RESID 28 (T): ----- 0.125 ----- -0.553 ----- 0.217 RESID 30 (S): ----- 0.287 ----- ----- ----- 0.106 RESID 33 (S): ----- 0.096 ----- 2.988 ----- 0.136 RESID 34 (E): ----- 0.010 ----- -0.602 ----- 0.787 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 33 Average Difference: 0.032 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.389 ppm Count: 27 Average Difference: -0.487 +/- 2.383 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: 0.436 ppm Count: 29 Average Difference: -0.226 +/- 0.379 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 3.971 3.971 4.503 -0.532 RESID 2 (V): CA 65.390 65.390 64.158 1.232 RESID 2 (V): H 8.651 8.651 8.292 0.359 RESID 3 (G): CA 50.820 50.820 46.997 3.823 RESID 3 (G): H 9.014 9.014 8.450 0.564 RESID 4 (F): HA 4.288 4.288 4.490 -0.202 RESID 4 (F): CA 61.890 61.890 58.800 3.090 RESID 4 (F): H 7.829 7.829 8.026 -0.197 RESID 5 (F): HA 4.113 4.113 4.380 -0.267 RESID 5 (F): CA 60.900 60.900 61.409 -0.509 RESID 5 (F): H 7.706 7.706 8.255 -0.549 RESID 6 (K): HA 4.016 4.016 4.102 -0.086 RESID 6 (K): CA 58.650 58.650 58.867 -0.217 RESID 6 (K): H 8.272 8.272 7.874 0.398 RESID 7 (R): HA 4.080 4.080 4.549 -0.469 RESID 7 (R): CA 58.710 58.710 57.453 1.257 RESID 7 (R): H 7.908 7.908 7.487 0.421 RESID 8 (Q): HA 4.080 4.080 4.623 -0.543 RESID 8 (Q): CA 58.650 58.650 57.628 1.022 RESID 8 (Q): H 7.935 7.935 8.452 -0.517 RESID 9 (Y): HA 4.076 4.076 4.178 -0.102 RESID 9 (Y): CA 69.560 69.560 62.023 7.537 RESID 9 (Y): H 8.270 8.270 8.719 -0.449 RESID 10 (K): HA 3.822 3.822 4.120 -0.298 RESID 10 (K): CA 63.700 63.700 59.039 4.661 RESID 10 (K): H 7.938 7.938 7.971 -0.033 RESID 11 (E): HA 4.018 4.018 4.207 -0.189 RESID 11 (E): CA 58.650 58.650 58.817 -0.167 RESID 11 (E): H 7.906 7.906 7.794 0.112 RESID 12 (M): HA 4.194 4.194 4.342 -0.148 RESID 12 (M): CA 56.900 56.900 57.284 -0.384 RESID 12 (M): H 8.022 8.022 8.145 -0.123 RESID 13 (M): HA 4.194 4.194 4.189 0.005 RESID 13 (M): CA 56.900 56.900 56.802 0.098 RESID 13 (M): H 8.022 8.022 7.968 0.054 RESID 14 (E): HA 4.175 4.175 4.057 0.118 RESID 14 (E): CA 57.400 57.400 59.086 -1.686 RESID 14 (E): H 7.841 7.841 7.846 -0.005 RESID 15 (E): HA 4.181 4.181 4.210 -0.029 RESID 15 (E): CA 57.340 57.340 58.546 -1.206 RESID 15 (E): H 8.095 8.095 7.729 0.366 RESID 16 (A): HA 4.236 4.236 4.410 -0.174 RESID 16 (A): CA 52.950 52.950 53.257 -0.307 RESID 16 (A): H 8.184 8.184 7.681 0.503 RESID 17 (N): HA 4.630 4.630 4.605 0.025 RESID 17 (N): CA 55.150 55.150 53.776 1.374 RESID 17 (N): H 8.204 8.204 7.661 0.543 RESID 18 (G): CA 45.390 45.390 44.510 0.881 RESID 18 (G): H 8.185 8.185 7.825 0.360 RESID 19 (Q): HA 4.331 4.331 4.065 0.266 RESID 19 (Q): CA 55.690 55.690 58.567 -2.877 RESID 19 (Q): H 8.095 8.095 8.186 -0.091 RESID 20 (I): HA 4.140 4.140 4.192 -0.052 RESID 20 (I): CA 57.500 57.500 60.703 -3.203 RESID 20 (I): H 8.072 8.072 7.965 0.107 RESID 21 (A): HA 4.588 4.588 4.799 -0.211 RESID 21 (A): CA 50.430 50.430 49.738 0.692 RESID 21 (A): H 8.363 8.363 7.356 1.007 RESID 22 (P): HA 4.387 4.387 4.350 0.037 RESID 23 (E): HA 4.222 4.222 4.191 0.031 RESID 23 (E): CA 56.790 56.790 57.567 -0.777 RESID 23 (E): H 8.572 8.572 8.262 0.309 RESID 24 (N): HA 4.702 4.702 4.421 0.281 RESID 24 (N): H 8.424 8.424 7.522 0.902 RESID 25 (G): CA 45.390 45.390 45.101 0.289 RESID 25 (G): H 8.334 8.334 8.165 0.169 RESID 26 (T): HA 4.319 4.319 4.398 -0.079 RESID 26 (T): CA 61.830 61.830 63.828 -1.998 RESID 26 (T): H 8.025 8.025 8.230 -0.205 RESID 27 (Q): HA 4.393 4.393 4.439 -0.046 RESID 27 (Q): CA 55.580 55.580 55.493 0.087 RESID 27 (Q): H 8.415 8.415 8.058 0.357 RESID 28 (T): HA 4.503 4.503 4.339 0.164 RESID 28 (T): CA 62.760 62.760 61.870 0.890 RESID 28 (T): H 8.260 8.260 7.911 0.349 RESID 30 (S): HA 4.703 4.703 4.406 0.297 RESID 30 (S): H 8.404 8.404 8.290 0.114 RESID 33 (S): HA 4.428 4.428 4.301 0.127 RESID 33 (S): CA 63.040 63.040 60.232 2.808 RESID 33 (S): H 8.322 8.322 8.281 0.041 RESID 34 (E): HA 4.315 4.315 4.336 -0.021 RESID 34 (E): CA 56.570 56.570 56.219 0.351 RESID 34 (E): H 8.404 8.404 7.602 0.802 N HA C CA CB H RESID 3 (G): ----- ----- ----- 3.823 ----- 0.564 RESID 4 (F): ----- -0.202 ----- 3.090 ----- -0.197 RESID 5 (F): ----- -0.267 ----- -0.509 ----- -0.549 RESID 6 (K): ----- -0.086 ----- -0.217 ----- 0.398 RESID 7 (R): ----- -0.469 ----- 1.257 ----- 0.421 RESID 8 (Q): ----- -0.543 ----- 1.022 ----- -0.517 RESID 9 (Y): ----- -0.102 ----- 7.537 ----- -0.449 RESID 10 (K): ----- -0.298 ----- 4.661 ----- -0.033 RESID 11 (E): ----- -0.189 ----- -0.167 ----- 0.112 RESID 12 (M): ----- -0.148 ----- -0.384 ----- -0.123 RESID 13 (M): ----- 0.005 ----- 0.098 ----- 0.054 RESID 14 (E): ----- 0.118 ----- -1.686 ----- -0.005 RESID 15 (E): ----- -0.029 ----- -1.206 ----- 0.366 RESID 16 (A): ----- -0.174 ----- -0.307 ----- 0.503 RESID 17 (N): ----- 0.025 ----- 1.374 ----- 0.543 RESID 18 (G): ----- ----- ----- 0.881 ----- 0.360 RESID 19 (Q): ----- 0.266 ----- -2.877 ----- -0.091 RESID 20 (I): ----- -0.052 ----- -3.203 ----- 0.107 RESID 21 (A): ----- -0.211 ----- 0.692 ----- 1.007 RESID 22 (P): ----- 0.037 ----- ----- ----- ----- RESID 23 (E): ----- 0.031 ----- -0.777 ----- 0.309 RESID 24 (N): ----- 0.281 ----- ----- ----- 0.902 RESID 25 (G): ----- ----- ----- 0.289 ----- 0.169 RESID 26 (T): ----- -0.079 ----- -1.998 ----- -0.205 RESID 27 (Q): ----- -0.046 ----- 0.087 ----- 0.357 RESID 28 (T): ----- 0.164 ----- 0.890 ----- 0.349 RESID 30 (S): ----- 0.297 ----- ----- ----- 0.114 RESID 33 (S): ----- 0.127 ----- 2.808 ----- 0.041 RESID 34 (E): ----- -0.021 ----- 0.351 ----- 0.802 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 33 Average Difference: 0.037 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.332 ppm Count: 27 Average Difference: -0.621 +/- 2.291 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 29 Average Difference: -0.195 +/- 0.390 ppm