For BMRB entry 18768: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.665 -0.250 RESID 2 (T): CA 62.574 62.574 62.071 0.503 RESID 2 (T): CB 70.078 70.078 69.940 0.138 RESID 2 (T): H 8.563 8.563 8.099 0.464 RESID 3 (E): HA 4.482 4.482 4.402 0.080 RESID 3 (E): CA 56.132 56.132 57.386 -1.254 RESID 3 (E): CB 29.284 29.284 30.059 -0.775 RESID 3 (E): H 8.275 8.275 8.803 -0.528 RESID 4 (I): HA 4.211 4.211 4.135 0.076 RESID 4 (I): CA 61.753 61.753 61.416 0.337 RESID 4 (I): CB 39.574 39.574 38.856 0.718 RESID 4 (I): H 8.003 8.003 7.687 0.316 RESID 5 (I): HA 4.214 4.214 4.117 0.097 RESID 5 (I): CA 61.756 61.756 61.001 0.755 RESID 5 (I): CB 39.106 39.106 38.349 0.757 RESID 5 (I): H 7.810 7.810 7.824 -0.014 RESID 6 (G): CA 45.693 45.693 44.991 0.702 RESID 6 (G): H 8.225 8.225 8.633 -0.408 RESID 7 (G): CA 45.509 45.509 45.205 0.304 RESID 7 (G): H 8.072 8.072 8.028 0.044 RESID 8 (L): HA 4.495 4.495 4.737 -0.242 RESID 8 (L): CA 55.551 55.551 55.263 0.288 RESID 8 (L): CB 43.092 43.092 42.436 0.656 RESID 8 (L): H 7.830 7.830 8.022 -0.192 RESID 9 (T): HA 4.407 4.407 4.495 -0.088 RESID 9 (T): CA 61.813 61.813 63.273 -1.460 RESID 9 (T): CB 70.065 70.065 67.753 2.312 RESID 9 (T): H 7.950 7.950 8.258 -0.308 RESID 10 (I): HA 4.604 4.604 4.549 0.055 RESID 10 (I): CA 58.727 58.727 57.688 1.040 RESID 10 (I): CB 39.166 39.166 40.322 -1.156 RESID 10 (I): H 7.704 7.704 7.496 0.208 RESID 11 (P): HA 4.699 4.699 4.789 -0.090 RESID 11 (P): CA 62.539 62.539 61.399 1.140 RESID 11 (P): CB 31.419 31.419 31.038 0.381 RESID 12 (P): HA 4.397 4.397 4.301 0.096 RESID 12 (P): CA 65.575 65.575 65.320 0.255 RESID 12 (P): CB 31.651 31.651 31.800 -0.149 RESID 13 (V): HA 3.906 3.906 3.832 0.074 RESID 13 (V): CA 65.526 65.526 65.710 -0.184 RESID 13 (V): CB 32.068 32.068 31.676 0.392 RESID 13 (V): H 7.170 7.170 8.056 -0.886 RESID 14 (V): HA 3.666 3.666 3.698 -0.032 RESID 14 (V): CA 66.608 66.608 65.805 0.803 RESID 14 (V): CB 32.094 32.094 31.378 0.716 RESID 14 (V): H 7.270 7.270 7.356 -0.086 RESID 15 (A): HA 4.014 4.014 4.036 -0.022 RESID 15 (A): CA 54.676 54.676 55.192 -0.516 RESID 15 (A): CB 17.857 17.857 18.211 -0.354 RESID 15 (A): H 7.538 7.538 7.632 -0.094 RESID 16 (L): HA 4.159 4.159 4.074 0.085 RESID 16 (L): CA 58.556 58.556 57.884 0.672 RESID 16 (L): CB 42.076 42.076 42.258 -0.182 RESID 16 (L): H 7.857 7.857 8.028 -0.171 RESID 17 (V): HA 3.629 3.629 3.767 -0.138 RESID 17 (V): CA 67.732 67.732 66.476 1.256 RESID 17 (V): CB 32.060 32.060 31.291 0.769 RESID 17 (V): H 8.136 8.136 7.534 0.602 RESID 18 (V): HA 3.645 3.645 3.649 -0.004 RESID 18 (V): CA 67.868 67.868 66.558 1.310 RESID 18 (V): CB 32.143 32.143 31.699 0.444 RESID 18 (V): H 8.535 8.535 7.537 0.998 RESID 19 (M): HA 4.359 4.359 4.153 0.206 RESID 19 (M): CA 59.102 59.102 58.726 0.376 RESID 19 (M): CB 32.616 32.616 32.681 -0.065 RESID 19 (M): H 8.788 8.788 8.257 0.531 RESID 20 (S): HA 4.359 4.359 4.175 0.184 RESID 20 (S): CA 62.184 62.184 61.886 0.298 RESID 20 (S): CB 63.202 63.202 62.789 0.413 RESID 20 (S): H 8.348 8.348 8.150 0.198 RESID 21 (R): HA 4.277 4.277 4.116 0.161 RESID 21 (R): CA 58.972 58.972 59.267 -0.296 RESID 21 (R): CB 30.267 30.267 30.114 0.153 RESID 21 (R): H 8.134 8.134 7.551 0.583 RESID 22 (F): HA 4.560 4.560 4.288 0.272 RESID 22 (F): CA 61.080 61.080 61.258 -0.178 RESID 22 (F): CB 39.364 39.364 38.914 0.450 RESID 22 (F): H 8.414 8.414 8.117 0.297 RESID 23 (G): CA 47.190 47.190 46.948 0.242 RESID 23 (G): H 8.452 8.452 8.179 0.273 RESID 24 (F): HA 4.341 4.341 4.117 0.224 RESID 24 (F): CA 61.428 61.428 62.445 -1.017 RESID 24 (F): CB 39.448 39.448 39.328 0.120 RESID 24 (F): H 8.065 8.065 8.261 -0.196 RESID 25 (F): HA 4.234 4.234 4.115 0.119 RESID 25 (F): CA 61.230 61.230 61.768 -0.538 RESID 25 (F): CB 38.920 38.920 39.004 -0.084 RESID 25 (F): H 8.097 8.097 8.136 -0.039 RESID 26 (A): HA 4.018 4.018 3.973 0.045 RESID 26 (A): CA 55.800 55.800 54.755 1.045 RESID 26 (A): CB 17.992 17.992 17.762 0.230 RESID 26 (A): H 8.340 8.340 7.747 0.593 RESID 27 (H): HA 4.472 4.472 4.333 0.139 RESID 27 (H): CA 57.355 57.355 58.005 -0.650 RESID 27 (H): CB 28.320 28.320 30.948 -2.628 RESID 27 (H): H 7.743 7.743 7.935 -0.192 RESID 28 (L): HA 4.285 4.285 3.995 0.290 RESID 28 (L): CA 55.890 55.890 56.260 -0.370 RESID 28 (L): CB 43.092 43.092 42.200 0.892 RESID 28 (L): H 7.749 7.749 8.095 -0.346 RESID 29 (L): HA 4.513 4.513 3.883 0.630 RESID 29 (L): CA 54.236 54.236 54.763 -0.527 RESID 29 (L): CB 41.844 41.844 40.704 1.140 RESID 29 (L): H 7.406 7.406 7.633 -0.227 RESID 30 (P): HA 4.447 4.447 4.418 0.029 RESID 30 (P): CA 63.810 63.810 63.245 0.565 RESID 30 (P): CB 31.840 31.840 30.686 1.154 N HA C CA CB H RESID 3 (E): ----- 0.080 ----- -1.254 -0.775 -0.528 RESID 4 (I): ----- 0.076 ----- 0.337 0.718 0.316 RESID 5 (I): ----- 0.097 ----- 0.755 0.757 -0.014 RESID 6 (G): ----- ----- ----- 0.702 ----- -0.408 RESID 7 (G): ----- ----- ----- 0.304 ----- 0.044 RESID 8 (L): ----- -0.242 ----- 0.288 0.656 -0.192 RESID 9 (T): ----- -0.088 ----- -1.460 2.312 -0.308 RESID 10 (I): ----- 0.055 ----- 1.040 -1.156 0.208 RESID 11 (P): ----- -0.090 ----- 1.140 0.381 ----- RESID 12 (P): ----- 0.096 ----- 0.255 -0.149 ----- RESID 13 (V): ----- 0.074 ----- -0.184 0.392 -0.886 RESID 14 (V): ----- -0.032 ----- 0.803 0.716 -0.086 RESID 15 (A): ----- -0.022 ----- -0.516 -0.354 -0.094 RESID 16 (L): ----- 0.085 ----- 0.672 -0.182 -0.171 RESID 17 (V): ----- -0.138 ----- 1.256 0.769 0.602 RESID 18 (V): ----- -0.004 ----- 1.310 0.444 0.998 RESID 19 (M): ----- 0.206 ----- 0.376 -0.065 0.531 RESID 20 (S): ----- 0.184 ----- 0.298 0.413 0.198 RESID 21 (R): ----- 0.161 ----- -0.296 0.153 0.583 RESID 22 (F): ----- 0.272 ----- -0.178 0.450 0.297 RESID 23 (G): ----- ----- ----- 0.242 ----- 0.273 RESID 24 (F): ----- 0.224 ----- -1.017 0.120 -0.196 RESID 25 (F): ----- 0.119 ----- -0.538 -0.084 -0.039 RESID 26 (A): ----- 0.045 ----- 1.045 0.230 0.593 RESID 27 (H): ----- 0.139 ----- -0.650 -2.628 -0.192 RESID 28 (L): ----- 0.290 ----- -0.370 0.892 -0.346 RESID 29 (L): ----- 0.630 ----- -0.527 1.140 -0.227 RESID 30 (P): ----- 0.029 ----- 0.565 1.154 ----- 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: 32 Average Difference: -0.063 +/- 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: 0.753 ppm Count: 29 Average Difference: -0.169 +/- 0.746 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 26 Average Difference: -0.248 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 26 Average Difference: -0.055 +/- 0.423 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.505 -0.090 RESID 2 (T): CA 62.574 62.574 62.084 0.490 RESID 2 (T): CB 70.078 70.078 69.856 0.222 RESID 2 (T): H 8.563 8.563 7.760 0.803 RESID 3 (E): HA 4.482 4.482 4.005 0.477 RESID 3 (E): CA 56.132 56.132 57.305 -1.173 RESID 3 (E): CB 29.284 29.284 29.367 -0.083 RESID 3 (E): H 8.275 8.275 8.672 -0.397 RESID 4 (I): HA 4.211 4.211 4.224 -0.013 RESID 4 (I): CA 61.753 61.753 60.043 1.710 RESID 4 (I): CB 39.574 39.574 40.236 -0.662 RESID 4 (I): H 8.003 8.003 7.826 0.177 RESID 5 (I): HA 4.214 4.214 4.368 -0.154 RESID 5 (I): CA 61.756 61.756 61.846 -0.090 RESID 5 (I): CB 39.106 39.106 38.413 0.693 RESID 5 (I): H 7.810 7.810 8.279 -0.469 RESID 6 (G): CA 45.693 45.693 46.211 -0.518 RESID 6 (G): H 8.225 8.225 8.641 -0.416 RESID 7 (G): CA 45.509 45.509 45.020 0.489 RESID 7 (G): H 8.072 8.072 7.883 0.189 RESID 8 (L): HA 4.495 4.495 4.267 0.228 RESID 8 (L): CA 55.551 55.551 54.611 0.940 RESID 8 (L): CB 43.092 43.092 42.147 0.945 RESID 8 (L): H 7.830 7.830 8.083 -0.253 RESID 9 (T): HA 4.407 4.407 4.327 0.080 RESID 9 (T): CA 61.813 61.813 61.267 0.545 RESID 9 (T): CB 70.065 70.065 68.153 1.911 RESID 9 (T): H 7.950 7.950 8.349 -0.399 RESID 10 (I): HA 4.604 4.604 4.248 0.356 RESID 10 (I): CA 58.727 58.727 58.494 0.233 RESID 10 (I): CB 39.166 39.166 38.480 0.686 RESID 10 (I): H 7.704 7.704 7.793 -0.089 RESID 11 (P): HA 4.699 4.699 4.830 -0.131 RESID 11 (P): CA 62.539 62.539 61.149 1.390 RESID 11 (P): CB 31.419 31.419 31.621 -0.202 RESID 12 (P): HA 4.397 4.397 4.421 -0.024 RESID 12 (P): CA 65.575 65.575 64.662 0.912 RESID 12 (P): CB 31.651 31.651 31.784 -0.133 RESID 13 (V): HA 3.906 3.906 3.801 0.105 RESID 13 (V): CA 65.526 65.526 66.092 -0.566 RESID 13 (V): CB 32.068 32.068 31.029 1.039 RESID 13 (V): H 7.170 7.170 8.102 -0.932 RESID 14 (V): HA 3.666 3.666 3.711 -0.045 RESID 14 (V): CA 66.608 66.608 65.516 1.093 RESID 14 (V): CB 32.094 32.094 31.107 0.987 RESID 14 (V): H 7.270 7.270 7.779 -0.509 RESID 15 (A): HA 4.014 4.014 4.131 -0.117 RESID 15 (A): CA 54.676 54.676 54.987 -0.311 RESID 15 (A): CB 17.857 17.857 18.363 -0.506 RESID 15 (A): H 7.538 7.538 7.610 -0.072 RESID 16 (L): HA 4.159 4.159 4.143 0.016 RESID 16 (L): CA 58.556 58.556 57.362 1.194 RESID 16 (L): CB 42.076 42.076 41.303 0.773 RESID 16 (L): H 7.857 7.857 7.958 -0.101 RESID 17 (V): HA 3.629 3.629 3.576 0.053 RESID 17 (V): CA 67.732 67.732 67.124 0.608 RESID 17 (V): CB 32.060 32.060 31.694 0.366 RESID 17 (V): H 8.136 8.136 8.315 -0.179 RESID 18 (V): HA 3.645 3.645 3.632 0.013 RESID 18 (V): CA 67.868 67.868 66.863 1.005 RESID 18 (V): CB 32.143 32.143 31.311 0.832 RESID 18 (V): H 8.535 8.535 7.446 1.089 RESID 19 (M): HA 4.359 4.359 4.053 0.306 RESID 19 (M): CA 59.102 59.102 59.651 -0.549 RESID 19 (M): CB 32.616 32.616 32.263 0.353 RESID 19 (M): H 8.788 8.788 7.774 1.014 RESID 20 (S): HA 4.359 4.359 4.195 0.164 RESID 20 (S): CA 62.184 62.184 62.341 -0.157 RESID 20 (S): CB 63.202 63.202 63.144 0.058 RESID 20 (S): H 8.348 8.348 7.948 0.400 RESID 21 (R): HA 4.277 4.277 4.148 0.129 RESID 21 (R): CA 58.972 58.972 59.272 -0.300 RESID 21 (R): CB 30.267 30.267 29.928 0.339 RESID 21 (R): H 8.134 8.134 7.818 0.316 RESID 22 (F): HA 4.560 4.560 4.281 0.279 RESID 22 (F): CA 61.080 61.080 61.780 -0.700 RESID 22 (F): CB 39.364 39.364 38.911 0.453 RESID 22 (F): H 8.414 8.414 8.236 0.178 RESID 23 (G): CA 47.190 47.190 47.155 0.035 RESID 23 (G): H 8.452 8.452 8.219 0.233 RESID 24 (F): HA 4.341 4.341 4.315 0.026 RESID 24 (F): CA 61.428 61.428 61.137 0.291 RESID 24 (F): CB 39.448 39.448 39.693 -0.245 RESID 24 (F): H 8.065 8.065 7.921 0.144 RESID 25 (F): HA 4.234 4.234 4.095 0.139 RESID 25 (F): CA 61.230 61.230 61.402 -0.172 RESID 25 (F): CB 38.920 38.920 38.861 0.059 RESID 25 (F): H 8.097 8.097 8.985 -0.888 RESID 26 (A): HA 4.018 4.018 3.937 0.081 RESID 26 (A): CA 55.800 55.800 54.786 1.014 RESID 26 (A): CB 17.992 17.992 18.128 -0.136 RESID 26 (A): H 8.340 8.340 7.824 0.516 RESID 27 (H): HA 4.472 4.472 4.644 -0.172 RESID 27 (H): CA 57.355 57.355 55.404 1.951 RESID 27 (H): CB 28.320 28.320 29.504 -1.184 RESID 27 (H): H 7.743 7.743 7.559 0.184 RESID 28 (L): HA 4.285 4.285 4.257 0.028 RESID 28 (L): CA 55.890 55.890 56.040 -0.150 RESID 28 (L): CB 43.092 43.092 43.084 0.008 RESID 28 (L): H 7.749 7.749 7.656 0.093 RESID 29 (L): HA 4.513 4.513 4.885 -0.372 RESID 29 (L): CA 54.236 54.236 51.694 2.542 RESID 29 (L): CB 41.844 41.844 41.291 0.554 RESID 29 (L): H 7.406 7.406 7.322 0.084 RESID 30 (P): HA 4.447 4.447 4.513 -0.066 RESID 30 (P): CA 63.810 63.810 62.476 1.334 RESID 30 (P): CB 31.840 31.840 31.795 0.045 N HA C CA CB H RESID 3 (E): ----- 0.477 ----- -1.173 -0.083 -0.397 RESID 4 (I): ----- -0.013 ----- 1.710 -0.662 0.177 RESID 5 (I): ----- -0.154 ----- -0.090 0.693 -0.469 RESID 6 (G): ----- ----- ----- -0.518 ----- -0.416 RESID 7 (G): ----- ----- ----- 0.489 ----- 0.189 RESID 8 (L): ----- 0.228 ----- 0.940 0.945 -0.253 RESID 9 (T): ----- 0.080 ----- 0.545 1.911 -0.399 RESID 10 (I): ----- 0.356 ----- 0.233 0.686 -0.089 RESID 11 (P): ----- -0.131 ----- 1.390 -0.202 ----- RESID 12 (P): ----- -0.024 ----- 0.912 -0.133 ----- RESID 13 (V): ----- 0.105 ----- -0.566 1.039 -0.932 RESID 14 (V): ----- -0.045 ----- 1.093 0.987 -0.509 RESID 15 (A): ----- -0.117 ----- -0.311 -0.506 -0.072 RESID 16 (L): ----- 0.016 ----- 1.194 0.773 -0.101 RESID 17 (V): ----- 0.053 ----- 0.608 0.366 -0.179 RESID 18 (V): ----- 0.013 ----- 1.005 0.832 1.089 RESID 19 (M): ----- 0.306 ----- -0.549 0.353 1.014 RESID 20 (S): ----- 0.164 ----- -0.157 0.058 0.400 RESID 21 (R): ----- 0.129 ----- -0.300 0.339 0.316 RESID 22 (F): ----- 0.279 ----- -0.700 0.453 0.178 RESID 23 (G): ----- ----- ----- 0.035 ----- 0.233 RESID 24 (F): ----- 0.026 ----- 0.291 -0.245 0.144 RESID 25 (F): ----- 0.139 ----- -0.172 0.059 -0.888 RESID 26 (A): ----- 0.081 ----- 1.014 -0.136 0.516 RESID 27 (H): ----- -0.172 ----- 1.951 -1.184 0.184 RESID 28 (L): ----- 0.028 ----- -0.150 0.008 0.093 RESID 29 (L): ----- -0.372 ----- 2.542 0.554 0.084 RESID 30 (P): ----- -0.066 ----- 1.334 0.045 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 32 Average Difference: -0.051 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 29 Average Difference: -0.451 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 0.680 ppm Count: 26 Average Difference: -0.276 +/- 0.634 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 26 Average Difference: -0.028 +/- 0.503 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.008 0.407 RESID 2 (T): CA 62.574 62.574 63.031 -0.457 RESID 2 (T): CB 70.078 70.078 68.397 1.681 RESID 2 (T): H 8.563 8.563 8.357 0.206 RESID 3 (E): HA 4.482 4.482 4.456 0.026 RESID 3 (E): CA 56.132 56.132 56.428 -0.296 RESID 3 (E): CB 29.284 29.284 30.158 -0.874 RESID 3 (E): H 8.275 8.275 8.349 -0.074 RESID 4 (I): HA 4.211 4.211 4.373 -0.162 RESID 4 (I): CA 61.753 61.753 60.727 1.026 RESID 4 (I): CB 39.574 39.574 36.395 3.179 RESID 4 (I): H 8.003 8.003 8.491 -0.488 RESID 5 (I): HA 4.214 4.214 4.458 -0.244 RESID 5 (I): CA 61.756 61.756 60.827 0.930 RESID 5 (I): CB 39.106 39.106 38.304 0.802 RESID 5 (I): H 7.810 7.810 7.507 0.303 RESID 6 (G): CA 45.693 45.693 44.830 0.864 RESID 6 (G): H 8.225 8.225 8.597 -0.372 RESID 7 (G): CA 45.509 45.509 45.580 -0.071 RESID 7 (G): H 8.072 8.072 8.625 -0.553 RESID 8 (L): HA 4.495 4.495 4.734 -0.239 RESID 8 (L): CA 55.551 55.551 55.099 0.452 RESID 8 (L): CB 43.092 43.092 41.855 1.237 RESID 8 (L): H 7.830 7.830 8.141 -0.311 RESID 9 (T): HA 4.407 4.407 4.525 -0.118 RESID 9 (T): CA 61.813 61.813 62.037 -0.224 RESID 9 (T): CB 70.065 70.065 68.577 1.488 RESID 9 (T): H 7.950 7.950 7.834 0.116 RESID 10 (I): HA 4.604 4.604 4.530 0.074 RESID 10 (I): CA 58.727 58.727 58.176 0.551 RESID 10 (I): CB 39.166 39.166 40.848 -1.682 RESID 10 (I): H 7.704 7.704 7.643 0.061 RESID 11 (P): HA 4.699 4.699 4.808 -0.109 RESID 11 (P): CA 62.539 62.539 61.424 1.115 RESID 11 (P): CB 31.419 31.419 31.406 0.013 RESID 12 (P): HA 4.397 4.397 4.333 0.064 RESID 12 (P): CA 65.575 65.575 64.795 0.780 RESID 12 (P): CB 31.651 31.651 31.871 -0.220 RESID 13 (V): HA 3.906 3.906 3.813 0.093 RESID 13 (V): CA 65.526 65.526 66.230 -0.704 RESID 13 (V): CB 32.068 32.068 31.162 0.906 RESID 13 (V): H 7.170 7.170 8.096 -0.926 RESID 14 (V): HA 3.666 3.666 3.715 -0.049 RESID 14 (V): CA 66.608 66.608 66.308 0.300 RESID 14 (V): CB 32.094 32.094 31.176 0.918 RESID 14 (V): H 7.270 7.270 8.096 -0.826 RESID 15 (A): HA 4.014 4.014 4.110 -0.096 RESID 15 (A): CA 54.676 54.676 55.005 -0.329 RESID 15 (A): CB 17.857 17.857 18.458 -0.601 RESID 15 (A): H 7.538 7.538 7.383 0.155 RESID 16 (L): HA 4.159 4.159 4.270 -0.111 RESID 16 (L): CA 58.556 58.556 57.698 0.858 RESID 16 (L): CB 42.076 42.076 42.467 -0.391 RESID 16 (L): H 7.857 7.857 7.687 0.170 RESID 17 (V): HA 3.629 3.629 3.809 -0.180 RESID 17 (V): CA 67.732 67.732 65.545 2.187 RESID 17 (V): CB 32.060 32.060 31.380 0.680 RESID 17 (V): H 8.136 8.136 8.681 -0.545 RESID 18 (V): HA 3.645 3.645 3.850 -0.205 RESID 18 (V): CA 67.868 67.868 65.487 2.381 RESID 18 (V): CB 32.143 32.143 32.221 -0.078 RESID 18 (V): H 8.535 8.535 7.034 1.501 RESID 19 (M): HA 4.359 4.359 4.028 0.331 RESID 19 (M): CA 59.102 59.102 59.766 -0.664 RESID 19 (M): CB 32.616 32.616 32.710 -0.094 RESID 19 (M): H 8.788 8.788 7.972 0.816 RESID 20 (S): HA 4.359 4.359 4.323 0.036 RESID 20 (S): CA 62.184 62.184 62.087 0.097 RESID 20 (S): CB 63.202 63.202 63.204 -0.002 RESID 20 (S): H 8.348 8.348 7.981 0.367 RESID 21 (R): HA 4.277 4.277 4.259 0.018 RESID 21 (R): CA 58.972 58.972 59.192 -0.220 RESID 21 (R): CB 30.267 30.267 30.000 0.267 RESID 21 (R): H 8.134 8.134 7.914 0.220 RESID 22 (F): HA 4.560 4.560 4.239 0.321 RESID 22 (F): CA 61.080 61.080 61.898 -0.818 RESID 22 (F): CB 39.364 39.364 38.795 0.569 RESID 22 (F): H 8.414 8.414 8.584 -0.170 RESID 23 (G): CA 47.190 47.190 46.260 0.930 RESID 23 (G): H 8.452 8.452 7.757 0.695 RESID 24 (F): HA 4.341 4.341 4.217 0.124 RESID 24 (F): CA 61.428 61.428 61.128 0.300 RESID 24 (F): CB 39.448 39.448 39.270 0.179 RESID 24 (F): H 8.065 8.065 8.502 -0.437 RESID 25 (F): HA 4.234 4.234 4.068 0.166 RESID 25 (F): CA 61.230 61.230 61.855 -0.625 RESID 25 (F): CB 38.920 38.920 38.763 0.157 RESID 25 (F): H 8.097 8.097 9.074 -0.977 RESID 26 (A): HA 4.018 4.018 4.070 -0.052 RESID 26 (A): CA 55.800 55.800 54.346 1.454 RESID 26 (A): CB 17.992 17.992 18.446 -0.454 RESID 26 (A): H 8.340 8.340 7.725 0.615 RESID 27 (H): HA 4.472 4.472 4.748 -0.276 RESID 27 (H): CA 57.355 57.355 55.773 1.581 RESID 27 (H): CB 28.320 28.320 30.391 -2.071 RESID 27 (H): H 7.743 7.743 7.945 -0.202 RESID 28 (L): HA 4.285 4.285 4.489 -0.204 RESID 28 (L): CA 55.890 55.890 56.050 -0.160 RESID 28 (L): CB 43.092 43.092 43.995 -0.903 RESID 28 (L): H 7.749 7.749 7.558 0.191 RESID 29 (L): HA 4.513 4.513 4.889 -0.376 RESID 29 (L): CA 54.236 54.236 51.934 2.302 RESID 29 (L): CB 41.844 41.844 41.870 -0.026 RESID 29 (L): H 7.406 7.406 7.457 -0.051 RESID 30 (P): HA 4.447 4.447 4.590 -0.143 RESID 30 (P): CA 63.810 63.810 62.866 0.944 RESID 30 (P): CB 31.840 31.840 30.426 1.414 N HA C CA CB H RESID 3 (E): ----- 0.026 ----- -0.296 -0.874 -0.074 RESID 4 (I): ----- -0.162 ----- 1.026 3.179 -0.488 RESID 5 (I): ----- -0.244 ----- 0.930 0.802 0.303 RESID 6 (G): ----- ----- ----- 0.864 ----- -0.372 RESID 7 (G): ----- ----- ----- -0.071 ----- -0.553 RESID 8 (L): ----- -0.239 ----- 0.452 1.237 -0.311 RESID 9 (T): ----- -0.118 ----- -0.224 1.488 0.116 RESID 10 (I): ----- 0.074 ----- 0.551 -1.682 0.061 RESID 11 (P): ----- -0.109 ----- 1.115 0.013 ----- RESID 12 (P): ----- 0.064 ----- 0.780 -0.220 ----- RESID 13 (V): ----- 0.093 ----- -0.704 0.906 -0.926 RESID 14 (V): ----- -0.049 ----- 0.300 0.918 -0.826 RESID 15 (A): ----- -0.096 ----- -0.329 -0.601 0.155 RESID 16 (L): ----- -0.111 ----- 0.858 -0.391 0.170 RESID 17 (V): ----- -0.180 ----- 2.187 0.680 -0.545 RESID 18 (V): ----- -0.205 ----- 2.381 -0.078 1.501 RESID 19 (M): ----- 0.331 ----- -0.664 -0.094 0.816 RESID 20 (S): ----- 0.036 ----- 0.097 -0.002 0.367 RESID 21 (R): ----- 0.018 ----- -0.220 0.267 0.220 RESID 22 (F): ----- 0.321 ----- -0.818 0.569 -0.170 RESID 23 (G): ----- ----- ----- 0.930 ----- 0.695 RESID 24 (F): ----- 0.124 ----- 0.300 0.179 -0.437 RESID 25 (F): ----- 0.166 ----- -0.625 0.157 -0.977 RESID 26 (A): ----- -0.052 ----- 1.454 -0.454 0.615 RESID 27 (H): ----- -0.276 ----- 1.581 -2.071 -0.202 RESID 28 (L): ----- -0.204 ----- -0.160 -0.903 0.191 RESID 29 (L): ----- -0.376 ----- 2.302 -0.026 -0.051 RESID 30 (P): ----- -0.143 ----- 0.944 1.414 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 32 Average Difference: 0.035 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 29 Average Difference: -0.499 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.099 ppm Count: 26 Average Difference: -0.234 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 26 Average Difference: 0.020 +/- 0.567 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.571 -0.156 RESID 2 (T): CA 62.574 62.574 62.225 0.349 RESID 2 (T): CB 70.078 70.078 70.082 -0.003 RESID 2 (T): H 8.563 8.563 8.322 0.241 RESID 3 (E): HA 4.482 4.482 4.540 -0.058 RESID 3 (E): CA 56.132 56.132 56.469 -0.337 RESID 3 (E): CB 29.284 29.284 30.408 -1.124 RESID 3 (E): H 8.275 8.275 8.813 -0.538 RESID 4 (I): HA 4.211 4.211 4.258 -0.047 RESID 4 (I): CA 61.753 61.753 60.633 1.119 RESID 4 (I): CB 39.574 39.574 37.067 2.507 RESID 4 (I): H 8.003 8.003 7.930 0.073 RESID 5 (I): HA 4.214 4.214 3.718 0.496 RESID 5 (I): CA 61.756 61.756 61.259 0.497 RESID 5 (I): CB 39.106 39.106 37.976 1.130 RESID 5 (I): H 7.810 7.810 7.907 -0.097 RESID 6 (G): CA 45.693 45.693 46.198 -0.505 RESID 6 (G): H 8.225 8.225 8.568 -0.343 RESID 7 (G): CA 45.509 45.509 44.133 1.375 RESID 7 (G): H 8.072 8.072 7.939 0.133 RESID 8 (L): HA 4.495 4.495 3.944 0.551 RESID 8 (L): CA 55.551 55.551 54.954 0.597 RESID 8 (L): CB 43.092 43.092 41.111 1.981 RESID 8 (L): H 7.830 7.830 8.166 -0.336 RESID 9 (T): HA 4.407 4.407 4.097 0.310 RESID 9 (T): CA 61.813 61.813 63.113 -1.300 RESID 9 (T): CB 70.065 70.065 68.510 1.555 RESID 9 (T): H 7.950 7.950 7.958 -0.008 RESID 10 (I): HA 4.604 4.604 4.473 0.131 RESID 10 (I): CA 58.727 58.727 59.101 -0.374 RESID 10 (I): CB 39.166 39.166 37.870 1.296 RESID 10 (I): H 7.704 7.704 7.918 -0.214 RESID 11 (P): HA 4.699 4.699 4.839 -0.140 RESID 11 (P): CA 62.539 62.539 61.715 0.824 RESID 11 (P): CB 31.419 31.419 31.724 -0.305 RESID 12 (P): HA 4.397 4.397 4.362 0.035 RESID 12 (P): CA 65.575 65.575 64.939 0.636 RESID 12 (P): CB 31.651 31.651 31.974 -0.323 RESID 13 (V): HA 3.906 3.906 3.806 0.100 RESID 13 (V): CA 65.526 65.526 65.526 -0.000 RESID 13 (V): CB 32.068 32.068 31.669 0.399 RESID 13 (V): H 7.170 7.170 8.029 -0.859 RESID 14 (V): HA 3.666 3.666 3.799 -0.133 RESID 14 (V): CA 66.608 66.608 65.442 1.166 RESID 14 (V): CB 32.094 32.094 31.376 0.718 RESID 14 (V): H 7.270 7.270 7.769 -0.499 RESID 15 (A): HA 4.014 4.014 4.056 -0.042 RESID 15 (A): CA 54.676 54.676 55.116 -0.440 RESID 15 (A): CB 17.857 17.857 18.333 -0.476 RESID 15 (A): H 7.538 7.538 7.550 -0.012 RESID 16 (L): HA 4.159 4.159 4.136 0.023 RESID 16 (L): CA 58.556 58.556 57.807 0.749 RESID 16 (L): CB 42.076 42.076 42.250 -0.174 RESID 16 (L): H 7.857 7.857 8.159 -0.302 RESID 17 (V): HA 3.629 3.629 3.728 -0.099 RESID 17 (V): CA 67.732 67.732 66.246 1.486 RESID 17 (V): CB 32.060 32.060 31.330 0.730 RESID 17 (V): H 8.136 8.136 7.574 0.562 RESID 18 (V): HA 3.645 3.645 3.902 -0.257 RESID 18 (V): CA 67.868 67.868 64.926 2.942 RESID 18 (V): CB 32.143 32.143 32.169 -0.026 RESID 18 (V): H 8.535 8.535 6.987 1.548 RESID 19 (M): HA 4.359 4.359 4.274 0.085 RESID 19 (M): CA 59.102 59.102 59.227 -0.125 RESID 19 (M): CB 32.616 32.616 33.318 -0.702 RESID 19 (M): H 8.788 8.788 8.735 0.053 RESID 20 (S): HA 4.359 4.359 4.193 0.166 RESID 20 (S): CA 62.184 62.184 61.805 0.379 RESID 20 (S): CB 63.202 63.202 62.779 0.423 RESID 20 (S): H 8.348 8.348 8.259 0.089 RESID 21 (R): HA 4.277 4.277 4.105 0.172 RESID 21 (R): CA 58.972 58.972 59.455 -0.483 RESID 21 (R): CB 30.267 30.267 29.971 0.295 RESID 21 (R): H 8.134 8.134 7.887 0.247 RESID 22 (F): HA 4.560 4.560 4.369 0.191 RESID 22 (F): CA 61.080 61.080 61.093 -0.013 RESID 22 (F): CB 39.364 39.364 38.807 0.557 RESID 22 (F): H 8.414 8.414 7.741 0.673 RESID 23 (G): CA 47.190 47.190 47.354 -0.164 RESID 23 (G): H 8.452 8.452 8.190 0.262 RESID 24 (F): HA 4.341 4.341 4.204 0.137 RESID 24 (F): CA 61.428 61.428 61.993 -0.565 RESID 24 (F): CB 39.448 39.448 39.183 0.265 RESID 24 (F): H 8.065 8.065 9.023 -0.958 RESID 25 (F): HA 4.234 4.234 4.089 0.145 RESID 25 (F): CA 61.230 61.230 61.364 -0.133 RESID 25 (F): CB 38.920 38.920 39.314 -0.394 RESID 25 (F): H 8.097 8.097 8.119 -0.022 RESID 26 (A): HA 4.018 4.018 4.115 -0.097 RESID 26 (A): CA 55.800 55.800 53.823 1.977 RESID 26 (A): CB 17.992 17.992 18.588 -0.596 RESID 26 (A): H 8.340 8.340 7.227 1.113 RESID 27 (H): HA 4.472 4.472 4.326 0.146 RESID 27 (H): CA 57.355 57.355 59.406 -2.051 RESID 27 (H): CB 28.320 28.320 30.344 -2.024 RESID 27 (H): H 7.743 7.743 8.399 -0.656 RESID 28 (L): HA 4.285 4.285 4.329 -0.044 RESID 28 (L): CA 55.890 55.890 53.820 2.070 RESID 28 (L): CB 43.092 43.092 42.109 0.983 RESID 28 (L): H 7.749 7.749 7.742 0.007 RESID 29 (L): HA 4.513 4.513 4.502 0.011 RESID 29 (L): CA 54.236 54.236 52.098 2.138 RESID 29 (L): CB 41.844 41.844 43.908 -2.064 RESID 29 (L): H 7.406 7.406 7.166 0.240 RESID 30 (P): HA 4.447 4.447 4.472 -0.025 RESID 30 (P): CA 63.810 63.810 62.738 1.072 RESID 30 (P): CB 31.840 31.840 30.767 1.073 N HA C CA CB H RESID 3 (E): ----- -0.058 ----- -0.337 -1.124 -0.538 RESID 4 (I): ----- -0.047 ----- 1.119 2.507 0.073 RESID 5 (I): ----- 0.496 ----- 0.497 1.130 -0.097 RESID 6 (G): ----- ----- ----- -0.505 ----- -0.343 RESID 7 (G): ----- ----- ----- 1.375 ----- 0.133 RESID 8 (L): ----- 0.551 ----- 0.597 1.981 -0.336 RESID 9 (T): ----- 0.310 ----- -1.300 1.555 -0.008 RESID 10 (I): ----- 0.131 ----- -0.374 1.296 -0.214 RESID 11 (P): ----- -0.140 ----- 0.824 -0.305 ----- RESID 12 (P): ----- 0.035 ----- 0.636 -0.323 ----- RESID 13 (V): ----- 0.100 ----- -0.000 0.399 -0.859 RESID 14 (V): ----- -0.133 ----- 1.166 0.718 -0.499 RESID 15 (A): ----- -0.042 ----- -0.440 -0.476 -0.012 RESID 16 (L): ----- 0.023 ----- 0.749 -0.174 -0.302 RESID 17 (V): ----- -0.099 ----- 1.486 0.730 0.562 RESID 18 (V): ----- -0.257 ----- 2.942 -0.026 1.548 RESID 19 (M): ----- 0.085 ----- -0.125 -0.702 0.053 RESID 20 (S): ----- 0.166 ----- 0.379 0.423 0.089 RESID 21 (R): ----- 0.172 ----- -0.483 0.295 0.247 RESID 22 (F): ----- 0.191 ----- -0.013 0.557 0.673 RESID 23 (G): ----- ----- ----- -0.164 ----- 0.262 RESID 24 (F): ----- 0.137 ----- -0.565 0.265 -0.958 RESID 25 (F): ----- 0.145 ----- -0.133 -0.394 -0.022 RESID 26 (A): ----- -0.097 ----- 1.977 -0.596 1.113 RESID 27 (H): ----- 0.146 ----- -2.051 -2.024 -0.656 RESID 28 (L): ----- -0.044 ----- 2.070 0.983 0.007 RESID 29 (L): ----- 0.011 ----- 2.138 -2.064 0.240 RESID 30 (P): ----- -0.025 ----- 1.072 1.073 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 32 Average Difference: -0.065 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.160 ppm Count: 29 Average Difference: -0.444 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 26 Average Difference: -0.219 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 26 Average Difference: -0.015 +/- 0.554 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.395 0.020 RESID 2 (T): CA 62.574 62.574 62.228 0.346 RESID 2 (T): CB 70.078 70.078 69.790 0.289 RESID 2 (T): H 8.563 8.563 8.127 0.436 RESID 3 (E): HA 4.482 4.482 4.593 -0.111 RESID 3 (E): CA 56.132 56.132 56.305 -0.173 RESID 3 (E): CB 29.284 29.284 29.509 -0.225 RESID 3 (E): H 8.275 8.275 8.741 -0.466 RESID 4 (I): HA 4.211 4.211 4.137 0.074 RESID 4 (I): CA 61.753 61.753 61.921 -0.168 RESID 4 (I): CB 39.574 39.574 38.118 1.456 RESID 4 (I): H 8.003 8.003 8.026 -0.023 RESID 5 (I): HA 4.214 4.214 4.164 0.050 RESID 5 (I): CA 61.756 61.756 60.931 0.825 RESID 5 (I): CB 39.106 39.106 36.249 2.857 RESID 5 (I): H 7.810 7.810 7.953 -0.143 RESID 6 (G): CA 45.693 45.693 45.069 0.624 RESID 6 (G): H 8.225 8.225 7.936 0.289 RESID 7 (G): CA 45.509 45.509 44.819 0.690 RESID 7 (G): H 8.072 8.072 8.346 -0.274 RESID 8 (L): HA 4.495 4.495 4.035 0.460 RESID 8 (L): CA 55.551 55.551 54.801 0.750 RESID 8 (L): CB 43.092 43.092 40.478 2.614 RESID 8 (L): H 7.830 7.830 8.075 -0.245 RESID 9 (T): HA 4.407 4.407 4.346 0.061 RESID 9 (T): CA 61.813 61.813 62.492 -0.679 RESID 9 (T): CB 70.065 70.065 68.867 1.198 RESID 9 (T): H 7.950 7.950 8.057 -0.107 RESID 10 (I): HA 4.604 4.604 4.569 0.035 RESID 10 (I): CA 58.727 58.727 57.758 0.969 RESID 10 (I): CB 39.166 39.166 39.885 -0.719 RESID 10 (I): H 7.704 7.704 7.395 0.309 RESID 11 (P): HA 4.699 4.699 4.598 0.101 RESID 11 (P): CA 62.539 62.539 64.263 -1.724 RESID 11 (P): CB 31.419 31.419 30.908 0.511 RESID 12 (P): HA 4.397 4.397 4.665 -0.268 RESID 12 (P): CA 65.575 65.575 62.053 3.522 RESID 12 (P): CB 31.651 31.651 29.859 1.792 RESID 13 (V): HA 3.906 3.906 3.711 0.195 RESID 13 (V): CA 65.526 65.526 65.859 -0.333 RESID 13 (V): CB 32.068 32.068 32.111 -0.043 RESID 13 (V): H 7.170 7.170 7.900 -0.730 RESID 14 (V): HA 3.666 3.666 3.637 0.029 RESID 14 (V): CA 66.608 66.608 66.452 0.156 RESID 14 (V): CB 32.094 32.094 31.022 1.072 RESID 14 (V): H 7.270 7.270 8.335 -1.065 RESID 15 (A): HA 4.014 4.014 4.036 -0.022 RESID 15 (A): CA 54.676 54.676 54.869 -0.193 RESID 15 (A): CB 17.857 17.857 18.278 -0.421 RESID 15 (A): H 7.538 7.538 7.901 -0.363 RESID 16 (L): HA 4.159 4.159 4.075 0.084 RESID 16 (L): CA 58.556 58.556 57.778 0.778 RESID 16 (L): CB 42.076 42.076 41.186 0.890 RESID 16 (L): H 7.857 7.857 8.173 -0.316 RESID 17 (V): HA 3.629 3.629 3.675 -0.046 RESID 17 (V): CA 67.732 67.732 66.634 1.098 RESID 17 (V): CB 32.060 32.060 31.829 0.231 RESID 17 (V): H 8.136 8.136 7.829 0.307 RESID 18 (V): HA 3.645 3.645 3.834 -0.189 RESID 18 (V): CA 67.868 67.868 66.267 1.601 RESID 18 (V): CB 32.143 32.143 31.794 0.349 RESID 18 (V): H 8.535 8.535 7.353 1.182 RESID 19 (M): HA 4.359 4.359 3.992 0.367 RESID 19 (M): CA 59.102 59.102 58.286 0.816 RESID 19 (M): CB 32.616 32.616 32.369 0.247 RESID 19 (M): H 8.788 8.788 8.721 0.067 RESID 20 (S): HA 4.359 4.359 4.202 0.157 RESID 20 (S): CA 62.184 62.184 62.069 0.115 RESID 20 (S): CB 63.202 63.202 62.571 0.631 RESID 20 (S): H 8.348 8.348 8.375 -0.027 RESID 21 (R): HA 4.277 4.277 4.158 0.119 RESID 21 (R): CA 58.972 58.972 59.311 -0.339 RESID 21 (R): CB 30.267 30.267 30.220 0.047 RESID 21 (R): H 8.134 8.134 7.454 0.680 RESID 22 (F): HA 4.560 4.560 4.375 0.185 RESID 22 (F): CA 61.080 61.080 61.740 -0.660 RESID 22 (F): CB 39.364 39.364 38.645 0.719 RESID 22 (F): H 8.414 8.414 8.395 0.019 RESID 23 (G): CA 47.190 47.190 47.160 0.030 RESID 23 (G): H 8.452 8.452 8.264 0.188 RESID 24 (F): HA 4.341 4.341 4.187 0.154 RESID 24 (F): CA 61.428 61.428 62.222 -0.794 RESID 24 (F): CB 39.448 39.448 39.155 0.293 RESID 24 (F): H 8.065 8.065 8.835 -0.770 RESID 25 (F): HA 4.234 4.234 4.175 0.059 RESID 25 (F): CA 61.230 61.230 61.757 -0.527 RESID 25 (F): CB 38.920 38.920 38.609 0.311 RESID 25 (F): H 8.097 8.097 8.628 -0.531 RESID 26 (A): HA 4.018 4.018 4.415 -0.397 RESID 26 (A): CA 55.800 55.800 53.955 1.845 RESID 26 (A): CB 17.992 17.992 18.567 -0.575 RESID 26 (A): H 8.340 8.340 7.431 0.909 RESID 27 (H): HA 4.472 4.472 4.323 0.149 RESID 27 (H): CA 57.355 57.355 59.332 -1.977 RESID 27 (H): CB 28.320 28.320 30.295 -1.975 RESID 27 (H): H 7.743 7.743 8.261 -0.518 RESID 28 (L): HA 4.285 4.285 4.259 0.026 RESID 28 (L): CA 55.890 55.890 57.253 -1.363 RESID 28 (L): CB 43.092 43.092 43.254 -0.162 RESID 28 (L): H 7.749 7.749 8.228 -0.479 RESID 29 (L): HA 4.513 4.513 4.814 -0.301 RESID 29 (L): CA 54.236 54.236 51.703 2.533 RESID 29 (L): CB 41.844 41.844 44.623 -2.780 RESID 29 (L): H 7.406 7.406 7.674 -0.268 RESID 30 (P): HA 4.447 4.447 4.569 -0.122 RESID 30 (P): CA 63.810 63.810 62.682 1.128 RESID 30 (P): CB 31.840 31.840 31.066 0.774 N HA C CA CB H RESID 3 (E): ----- -0.111 ----- -0.173 -0.225 -0.466 RESID 4 (I): ----- 0.074 ----- -0.168 1.456 -0.023 RESID 5 (I): ----- 0.050 ----- 0.825 2.857 -0.143 RESID 6 (G): ----- ----- ----- 0.624 ----- 0.289 RESID 7 (G): ----- ----- ----- 0.690 ----- -0.274 RESID 8 (L): ----- 0.460 ----- 0.750 2.614 -0.245 RESID 9 (T): ----- 0.061 ----- -0.679 1.198 -0.107 RESID 10 (I): ----- 0.035 ----- 0.969 -0.719 0.309 RESID 11 (P): ----- 0.101 ----- -1.724 0.511 ----- RESID 12 (P): ----- -0.268 ----- 3.522 1.792 ----- RESID 13 (V): ----- 0.195 ----- -0.333 -0.043 -0.730 RESID 14 (V): ----- 0.029 ----- 0.156 1.072 -1.065 RESID 15 (A): ----- -0.022 ----- -0.193 -0.421 -0.363 RESID 16 (L): ----- 0.084 ----- 0.778 0.890 -0.316 RESID 17 (V): ----- -0.046 ----- 1.098 0.231 0.307 RESID 18 (V): ----- -0.189 ----- 1.601 0.349 1.182 RESID 19 (M): ----- 0.367 ----- 0.816 0.247 0.067 RESID 20 (S): ----- 0.157 ----- 0.115 0.631 -0.027 RESID 21 (R): ----- 0.119 ----- -0.339 0.047 0.680 RESID 22 (F): ----- 0.185 ----- -0.660 0.719 0.019 RESID 23 (G): ----- ----- ----- 0.030 ----- 0.188 RESID 24 (F): ----- 0.154 ----- -0.794 0.293 -0.770 RESID 25 (F): ----- 0.059 ----- -0.527 0.311 -0.531 RESID 26 (A): ----- -0.397 ----- 1.845 -0.575 0.909 RESID 27 (H): ----- 0.149 ----- -1.977 -1.975 -0.518 RESID 28 (L): ----- 0.026 ----- -1.363 -0.162 -0.479 RESID 29 (L): ----- -0.301 ----- 2.533 -2.780 -0.268 RESID 30 (P): ----- -0.122 ----- 1.128 0.774 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 32 Average Difference: -0.057 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 29 Average Difference: -0.307 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 26 Average Difference: -0.361 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 26 Average Difference: 0.075 +/- 0.521 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.585 -0.170 RESID 2 (T): CA 62.574 62.574 62.329 0.245 RESID 2 (T): CB 70.078 70.078 69.103 0.976 RESID 2 (T): H 8.563 8.563 8.274 0.289 RESID 3 (E): HA 4.482 4.482 4.596 -0.114 RESID 3 (E): CA 56.132 56.132 56.995 -0.863 RESID 3 (E): CB 29.284 29.284 30.073 -0.789 RESID 3 (E): H 8.275 8.275 8.185 0.090 RESID 4 (I): HA 4.211 4.211 4.290 -0.079 RESID 4 (I): CA 61.753 61.753 61.762 -0.009 RESID 4 (I): CB 39.574 39.574 39.612 -0.038 RESID 4 (I): H 8.003 8.003 7.751 0.252 RESID 5 (I): HA 4.214 4.214 3.870 0.344 RESID 5 (I): CA 61.756 61.756 61.752 0.004 RESID 5 (I): CB 39.106 39.106 38.031 1.075 RESID 5 (I): H 7.810 7.810 8.673 -0.863 RESID 6 (G): CA 45.693 45.693 44.863 0.830 RESID 6 (G): H 8.225 8.225 8.630 -0.405 RESID 7 (G): CA 45.509 45.509 45.115 0.394 RESID 7 (G): H 8.072 8.072 8.319 -0.247 RESID 8 (L): HA 4.495 4.495 4.637 -0.142 RESID 8 (L): CA 55.551 55.551 54.849 0.702 RESID 8 (L): CB 43.092 43.092 41.906 1.186 RESID 8 (L): H 7.830 7.830 7.840 -0.010 RESID 9 (T): HA 4.407 4.407 4.460 -0.053 RESID 9 (T): CA 61.813 61.813 61.505 0.308 RESID 9 (T): CB 70.065 70.065 68.338 1.727 RESID 9 (T): H 7.950 7.950 7.791 0.159 RESID 10 (I): HA 4.604 4.604 4.650 -0.046 RESID 10 (I): CA 58.727 58.727 57.995 0.732 RESID 10 (I): CB 39.166 39.166 39.910 -0.744 RESID 10 (I): H 7.704 7.704 7.460 0.244 RESID 11 (P): HA 4.699 4.699 4.731 -0.032 RESID 11 (P): CA 62.539 62.539 61.415 1.124 RESID 11 (P): CB 31.419 31.419 31.300 0.119 RESID 12 (P): HA 4.397 4.397 4.366 0.031 RESID 12 (P): CA 65.575 65.575 65.033 0.542 RESID 12 (P): CB 31.651 31.651 31.682 -0.031 RESID 13 (V): HA 3.906 3.906 3.848 0.058 RESID 13 (V): CA 65.526 65.526 65.454 0.072 RESID 13 (V): CB 32.068 32.068 31.060 1.008 RESID 13 (V): H 7.170 7.170 8.081 -0.911 RESID 14 (V): HA 3.666 3.666 3.679 -0.013 RESID 14 (V): CA 66.608 66.608 65.599 1.009 RESID 14 (V): CB 32.094 32.094 31.361 0.733 RESID 14 (V): H 7.270 7.270 7.861 -0.591 RESID 15 (A): HA 4.014 4.014 4.022 -0.008 RESID 15 (A): CA 54.676 54.676 54.915 -0.239 RESID 15 (A): CB 17.857 17.857 18.485 -0.628 RESID 15 (A): H 7.538 7.538 7.488 0.050 RESID 16 (L): HA 4.159 4.159 4.127 0.032 RESID 16 (L): CA 58.556 58.556 57.846 0.710 RESID 16 (L): CB 42.076 42.076 42.341 -0.265 RESID 16 (L): H 7.857 7.857 7.694 0.163 RESID 17 (V): HA 3.629 3.629 3.737 -0.108 RESID 17 (V): CA 67.732 67.732 66.569 1.163 RESID 17 (V): CB 32.060 32.060 31.755 0.305 RESID 17 (V): H 8.136 8.136 7.895 0.241 RESID 18 (V): HA 3.645 3.645 3.832 -0.187 RESID 18 (V): CA 67.868 67.868 65.677 2.192 RESID 18 (V): CB 32.143 32.143 31.496 0.647 RESID 18 (V): H 8.535 8.535 7.492 1.043 RESID 19 (M): HA 4.359 4.359 4.240 0.119 RESID 19 (M): CA 59.102 59.102 58.816 0.286 RESID 19 (M): CB 32.616 32.616 32.389 0.227 RESID 19 (M): H 8.788 8.788 7.903 0.885 RESID 20 (S): HA 4.359 4.359 4.184 0.175 RESID 20 (S): CA 62.184 62.184 61.867 0.317 RESID 20 (S): CB 63.202 63.202 62.837 0.365 RESID 20 (S): H 8.348 8.348 8.245 0.103 RESID 21 (R): HA 4.277 4.277 4.275 0.002 RESID 21 (R): CA 58.972 58.972 59.056 -0.084 RESID 21 (R): CB 30.267 30.267 30.086 0.181 RESID 21 (R): H 8.134 8.134 7.482 0.652 RESID 22 (F): HA 4.560 4.560 4.397 0.163 RESID 22 (F): CA 61.080 61.080 61.345 -0.265 RESID 22 (F): CB 39.364 39.364 38.788 0.576 RESID 22 (F): H 8.414 8.414 8.691 -0.277 RESID 23 (G): CA 47.190 47.190 47.242 -0.052 RESID 23 (G): H 8.452 8.452 8.693 -0.241 RESID 24 (F): HA 4.341 4.341 4.264 0.077 RESID 24 (F): CA 61.428 61.428 61.034 0.394 RESID 24 (F): CB 39.448 39.448 39.425 0.023 RESID 24 (F): H 8.065 8.065 7.863 0.202 RESID 25 (F): HA 4.234 4.234 4.105 0.129 RESID 25 (F): CA 61.230 61.230 61.794 -0.564 RESID 25 (F): CB 38.920 38.920 38.551 0.369 RESID 25 (F): H 8.097 8.097 8.895 -0.798 RESID 26 (A): HA 4.018 4.018 3.955 0.063 RESID 26 (A): CA 55.800 55.800 54.774 1.026 RESID 26 (A): CB 17.992 17.992 18.069 -0.077 RESID 26 (A): H 8.340 8.340 8.284 0.056 RESID 27 (H): HA 4.472 4.472 4.747 -0.275 RESID 27 (H): CA 57.355 57.355 55.832 1.523 RESID 27 (H): CB 28.320 28.320 30.302 -1.982 RESID 27 (H): H 7.743 7.743 7.809 -0.066 RESID 28 (L): HA 4.285 4.285 4.440 -0.155 RESID 28 (L): CA 55.890 55.890 55.424 0.466 RESID 28 (L): CB 43.092 43.092 44.563 -1.471 RESID 28 (L): H 7.749 7.749 7.594 0.155 RESID 29 (L): HA 4.513 4.513 4.478 0.035 RESID 29 (L): CA 54.236 54.236 55.656 -1.420 RESID 29 (L): CB 41.844 41.844 42.270 -0.426 RESID 29 (L): H 7.406 7.406 7.815 -0.409 RESID 30 (P): HA 4.447 4.447 4.778 -0.331 RESID 30 (P): CA 63.810 63.810 63.244 0.566 RESID 30 (P): CB 31.840 31.840 32.094 -0.254 N HA C CA CB H RESID 3 (E): ----- -0.114 ----- -0.863 -0.789 0.090 RESID 4 (I): ----- -0.079 ----- -0.009 -0.038 0.252 RESID 5 (I): ----- 0.344 ----- 0.004 1.075 -0.863 RESID 6 (G): ----- ----- ----- 0.830 ----- -0.405 RESID 7 (G): ----- ----- ----- 0.394 ----- -0.247 RESID 8 (L): ----- -0.142 ----- 0.702 1.186 -0.010 RESID 9 (T): ----- -0.053 ----- 0.308 1.727 0.159 RESID 10 (I): ----- -0.046 ----- 0.732 -0.744 0.244 RESID 11 (P): ----- -0.032 ----- 1.124 0.119 ----- RESID 12 (P): ----- 0.031 ----- 0.542 -0.031 ----- RESID 13 (V): ----- 0.058 ----- 0.072 1.008 -0.911 RESID 14 (V): ----- -0.013 ----- 1.009 0.733 -0.591 RESID 15 (A): ----- -0.008 ----- -0.239 -0.628 0.050 RESID 16 (L): ----- 0.032 ----- 0.710 -0.265 0.163 RESID 17 (V): ----- -0.108 ----- 1.163 0.305 0.241 RESID 18 (V): ----- -0.187 ----- 2.192 0.647 1.043 RESID 19 (M): ----- 0.119 ----- 0.286 0.227 0.885 RESID 20 (S): ----- 0.175 ----- 0.317 0.365 0.103 RESID 21 (R): ----- 0.002 ----- -0.084 0.181 0.652 RESID 22 (F): ----- 0.163 ----- -0.265 0.576 -0.277 RESID 23 (G): ----- ----- ----- -0.052 ----- -0.241 RESID 24 (F): ----- 0.077 ----- 0.394 0.023 0.202 RESID 25 (F): ----- 0.129 ----- -0.564 0.369 -0.798 RESID 26 (A): ----- 0.063 ----- 1.026 -0.077 0.056 RESID 27 (H): ----- -0.275 ----- 1.523 -1.982 -0.066 RESID 28 (L): ----- -0.155 ----- 0.466 -1.471 0.155 RESID 29 (L): ----- 0.035 ----- -1.420 -0.426 -0.409 RESID 30 (P): ----- -0.331 ----- 0.566 -0.254 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 32 Average Difference: -0.045 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.804 ppm Count: 29 Average Difference: -0.383 +/- 0.719 ppm DATA CS_STAT_INFO CB RMS: 0.814 ppm Count: 26 Average Difference: -0.108 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 26 Average Difference: 0.009 +/- 0.481 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.230 0.185 RESID 2 (T): CA 62.574 62.574 62.830 -0.256 RESID 2 (T): CB 70.078 70.078 69.373 0.705 RESID 2 (T): H 8.563 8.563 8.196 0.367 RESID 3 (E): HA 4.482 4.482 4.098 0.384 RESID 3 (E): CA 56.132 56.132 57.192 -1.060 RESID 3 (E): CB 29.284 29.284 29.340 -0.056 RESID 3 (E): H 8.275 8.275 8.830 -0.555 RESID 4 (I): HA 4.211 4.211 4.319 -0.108 RESID 4 (I): CA 61.753 61.753 61.431 0.322 RESID 4 (I): CB 39.574 39.574 37.139 2.436 RESID 4 (I): H 8.003 8.003 8.480 -0.477 RESID 5 (I): HA 4.214 4.214 4.204 0.010 RESID 5 (I): CA 61.756 61.756 61.448 0.308 RESID 5 (I): CB 39.106 39.106 39.900 -0.794 RESID 5 (I): H 7.810 7.810 7.897 -0.087 RESID 6 (G): CA 45.693 45.693 44.584 1.109 RESID 6 (G): H 8.225 8.225 8.439 -0.214 RESID 7 (G): CA 45.509 45.509 46.322 -0.813 RESID 7 (G): H 8.072 8.072 9.179 -1.107 RESID 8 (L): HA 4.495 4.495 4.888 -0.393 RESID 8 (L): CA 55.551 55.551 54.035 1.516 RESID 8 (L): CB 43.092 43.092 42.856 0.236 RESID 8 (L): H 7.830 7.830 7.872 -0.042 RESID 9 (T): HA 4.407 4.407 4.348 0.059 RESID 9 (T): CA 61.813 61.813 61.115 0.698 RESID 9 (T): CB 70.065 70.065 67.671 2.394 RESID 9 (T): H 7.950 7.950 8.051 -0.101 RESID 10 (I): HA 4.604 4.604 4.446 0.158 RESID 10 (I): CA 58.727 58.727 58.722 0.005 RESID 10 (I): CB 39.166 39.166 39.250 -0.084 RESID 10 (I): H 7.704 7.704 7.559 0.145 RESID 11 (P): HA 4.699 4.699 4.768 -0.069 RESID 11 (P): CA 62.539 62.539 61.244 1.295 RESID 11 (P): CB 31.419 31.419 31.428 -0.009 RESID 12 (P): HA 4.397 4.397 4.364 0.033 RESID 12 (P): CA 65.575 65.575 64.946 0.629 RESID 12 (P): CB 31.651 31.651 31.909 -0.258 RESID 13 (V): HA 3.906 3.906 3.859 0.047 RESID 13 (V): CA 65.526 65.526 64.795 0.731 RESID 13 (V): CB 32.068 32.068 31.282 0.786 RESID 13 (V): H 7.170 7.170 8.102 -0.932 RESID 14 (V): HA 3.666 3.666 3.667 -0.001 RESID 14 (V): CA 66.608 66.608 65.981 0.627 RESID 14 (V): CB 32.094 32.094 31.553 0.541 RESID 14 (V): H 7.270 7.270 7.839 -0.569 RESID 15 (A): HA 4.014 4.014 4.074 -0.060 RESID 15 (A): CA 54.676 54.676 55.143 -0.467 RESID 15 (A): CB 17.857 17.857 18.363 -0.506 RESID 15 (A): H 7.538 7.538 7.490 0.048 RESID 16 (L): HA 4.159 4.159 4.199 -0.040 RESID 16 (L): CA 58.556 58.556 57.659 0.897 RESID 16 (L): CB 42.076 42.076 41.507 0.569 RESID 16 (L): H 7.857 7.857 8.290 -0.433 RESID 17 (V): HA 3.629 3.629 3.744 -0.115 RESID 17 (V): CA 67.732 67.732 66.134 1.598 RESID 17 (V): CB 32.060 32.060 31.356 0.704 RESID 17 (V): H 8.136 8.136 8.037 0.099 RESID 18 (V): HA 3.645 3.645 3.961 -0.316 RESID 18 (V): CA 67.868 67.868 64.448 3.420 RESID 18 (V): CB 32.143 32.143 32.497 -0.354 RESID 18 (V): H 8.535 8.535 6.973 1.562 RESID 19 (M): HA 4.359 4.359 4.224 0.135 RESID 19 (M): CA 59.102 59.102 59.290 -0.188 RESID 19 (M): CB 32.616 32.616 33.157 -0.541 RESID 19 (M): H 8.788 8.788 8.756 0.032 RESID 20 (S): HA 4.359 4.359 4.390 -0.031 RESID 20 (S): CA 62.184 62.184 62.034 0.150 RESID 20 (S): CB 63.202 63.202 62.889 0.313 RESID 20 (S): H 8.348 8.348 8.265 0.083 RESID 21 (R): HA 4.277 4.277 4.057 0.220 RESID 21 (R): CA 58.972 58.972 59.620 -0.648 RESID 21 (R): CB 30.267 30.267 30.108 0.159 RESID 21 (R): H 8.134 8.134 7.954 0.180 RESID 22 (F): HA 4.560 4.560 4.437 0.123 RESID 22 (F): CA 61.080 61.080 61.139 -0.059 RESID 22 (F): CB 39.364 39.364 39.350 0.014 RESID 22 (F): H 8.414 8.414 7.720 0.694 RESID 23 (G): CA 47.190 47.190 47.596 -0.407 RESID 23 (G): H 8.452 8.452 8.648 -0.196 RESID 24 (F): HA 4.341 4.341 4.263 0.078 RESID 24 (F): CA 61.428 61.428 61.609 -0.181 RESID 24 (F): CB 39.448 39.448 38.956 0.492 RESID 24 (F): H 8.065 8.065 9.204 -1.139 RESID 25 (F): HA 4.234 4.234 3.981 0.253 RESID 25 (F): CA 61.230 61.230 62.202 -0.972 RESID 25 (F): CB 38.920 38.920 38.911 0.009 RESID 25 (F): H 8.097 8.097 7.998 0.099 RESID 26 (A): HA 4.018 4.018 3.992 0.026 RESID 26 (A): CA 55.800 55.800 54.657 1.143 RESID 26 (A): CB 17.992 17.992 17.929 0.063 RESID 26 (A): H 8.340 8.340 7.872 0.468 RESID 27 (H): HA 4.472 4.472 4.365 0.107 RESID 27 (H): CA 57.355 57.355 58.477 -1.122 RESID 27 (H): CB 28.320 28.320 30.459 -2.139 RESID 27 (H): H 7.743 7.743 7.903 -0.160 RESID 28 (L): HA 4.285 4.285 4.196 0.089 RESID 28 (L): CA 55.890 55.890 56.080 -0.190 RESID 28 (L): CB 43.092 43.092 43.132 -0.040 RESID 28 (L): H 7.749 7.749 8.059 -0.310 RESID 29 (L): HA 4.513 4.513 3.976 0.537 RESID 29 (L): CA 54.236 54.236 54.408 -0.172 RESID 29 (L): CB 41.844 41.844 41.720 0.124 RESID 29 (L): H 7.406 7.406 7.586 -0.180 RESID 30 (P): HA 4.447 4.447 4.537 -0.090 RESID 30 (P): CA 63.810 63.810 62.671 1.139 RESID 30 (P): CB 31.840 31.840 32.433 -0.593 N HA C CA CB H RESID 3 (E): ----- 0.384 ----- -1.060 -0.056 -0.555 RESID 4 (I): ----- -0.108 ----- 0.322 2.436 -0.477 RESID 5 (I): ----- 0.010 ----- 0.308 -0.794 -0.087 RESID 6 (G): ----- ----- ----- 1.109 ----- -0.214 RESID 7 (G): ----- ----- ----- -0.813 ----- -1.107 RESID 8 (L): ----- -0.393 ----- 1.516 0.236 -0.042 RESID 9 (T): ----- 0.059 ----- 0.698 2.394 -0.101 RESID 10 (I): ----- 0.158 ----- 0.005 -0.084 0.145 RESID 11 (P): ----- -0.069 ----- 1.295 -0.009 ----- RESID 12 (P): ----- 0.033 ----- 0.629 -0.258 ----- RESID 13 (V): ----- 0.047 ----- 0.731 0.786 -0.932 RESID 14 (V): ----- -0.001 ----- 0.627 0.541 -0.569 RESID 15 (A): ----- -0.060 ----- -0.467 -0.506 0.048 RESID 16 (L): ----- -0.040 ----- 0.897 0.569 -0.433 RESID 17 (V): ----- -0.115 ----- 1.598 0.704 0.099 RESID 18 (V): ----- -0.316 ----- 3.420 -0.354 1.562 RESID 19 (M): ----- 0.135 ----- -0.188 -0.541 0.032 RESID 20 (S): ----- -0.031 ----- 0.150 0.313 0.083 RESID 21 (R): ----- 0.220 ----- -0.648 0.159 0.180 RESID 22 (F): ----- 0.123 ----- -0.059 0.014 0.694 RESID 23 (G): ----- ----- ----- -0.407 ----- -0.196 RESID 24 (F): ----- 0.078 ----- -0.181 0.492 -1.139 RESID 25 (F): ----- 0.253 ----- -0.972 0.009 0.099 RESID 26 (A): ----- 0.026 ----- 1.143 0.063 0.468 RESID 27 (H): ----- 0.107 ----- -1.122 -2.139 -0.160 RESID 28 (L): ----- 0.089 ----- -0.190 -0.040 -0.310 RESID 29 (L): ----- 0.537 ----- -0.172 0.124 -0.180 RESID 30 (P): ----- -0.090 ----- 1.139 -0.593 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 32 Average Difference: -0.046 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 29 Average Difference: -0.312 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 26 Average Difference: -0.160 +/- 0.894 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 26 Average Difference: 0.105 +/- 0.557 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.499 -0.084 RESID 2 (T): CA 62.574 62.574 62.851 -0.277 RESID 2 (T): CB 70.078 70.078 68.325 1.753 RESID 2 (T): H 8.563 8.563 8.608 -0.045 RESID 3 (E): HA 4.482 4.482 4.457 0.025 RESID 3 (E): CA 56.132 56.132 56.376 -0.244 RESID 3 (E): CB 29.284 29.284 29.800 -0.516 RESID 3 (E): H 8.275 8.275 7.937 0.338 RESID 4 (I): HA 4.211 4.211 4.276 -0.065 RESID 4 (I): CA 61.753 61.753 60.788 0.965 RESID 4 (I): CB 39.574 39.574 40.308 -0.734 RESID 4 (I): H 8.003 8.003 7.730 0.273 RESID 5 (I): HA 4.214 4.214 3.936 0.278 RESID 5 (I): CA 61.756 61.756 61.658 0.098 RESID 5 (I): CB 39.106 39.106 36.704 2.402 RESID 5 (I): H 7.810 7.810 8.585 -0.775 RESID 6 (G): CA 45.693 45.693 45.082 0.611 RESID 6 (G): H 8.225 8.225 8.303 -0.078 RESID 7 (G): CA 45.509 45.509 45.104 0.405 RESID 7 (G): H 8.072 8.072 8.075 -0.003 RESID 8 (L): HA 4.495 4.495 4.687 -0.192 RESID 8 (L): CA 55.551 55.551 55.008 0.543 RESID 8 (L): CB 43.092 43.092 42.888 0.204 RESID 8 (L): H 7.830 7.830 8.067 -0.237 RESID 9 (T): HA 4.407 4.407 4.663 -0.256 RESID 9 (T): CA 61.813 61.813 62.255 -0.443 RESID 9 (T): CB 70.065 70.065 69.282 0.783 RESID 9 (T): H 7.950 7.950 8.186 -0.236 RESID 10 (I): HA 4.604 4.604 4.511 0.093 RESID 10 (I): CA 58.727 58.727 58.487 0.240 RESID 10 (I): CB 39.166 39.166 39.758 -0.592 RESID 10 (I): H 7.704 7.704 7.482 0.222 RESID 11 (P): HA 4.699 4.699 4.780 -0.081 RESID 11 (P): CA 62.539 62.539 61.492 1.047 RESID 11 (P): CB 31.419 31.419 31.384 0.035 RESID 12 (P): HA 4.397 4.397 4.334 0.063 RESID 12 (P): CA 65.575 65.575 64.718 0.857 RESID 12 (P): CB 31.651 31.651 31.742 -0.092 RESID 13 (V): HA 3.906 3.906 3.819 0.087 RESID 13 (V): CA 65.526 65.526 65.453 0.073 RESID 13 (V): CB 32.068 32.068 31.058 1.010 RESID 13 (V): H 7.170 7.170 8.088 -0.918 RESID 14 (V): HA 3.666 3.666 3.714 -0.048 RESID 14 (V): CA 66.608 66.608 65.197 1.411 RESID 14 (V): CB 32.094 32.094 31.325 0.769 RESID 14 (V): H 7.270 7.270 7.575 -0.305 RESID 15 (A): HA 4.014 4.014 4.074 -0.060 RESID 15 (A): CA 54.676 54.676 54.913 -0.237 RESID 15 (A): CB 17.857 17.857 18.117 -0.260 RESID 15 (A): H 7.538 7.538 7.263 0.275 RESID 16 (L): HA 4.159 4.159 4.007 0.152 RESID 16 (L): CA 58.556 58.556 57.926 0.630 RESID 16 (L): CB 42.076 42.076 42.377 -0.301 RESID 16 (L): H 7.857 7.857 7.708 0.149 RESID 17 (V): HA 3.629 3.629 3.711 -0.082 RESID 17 (V): CA 67.732 67.732 66.854 0.878 RESID 17 (V): CB 32.060 32.060 31.032 1.028 RESID 17 (V): H 8.136 8.136 7.830 0.306 RESID 18 (V): HA 3.645 3.645 3.603 0.042 RESID 18 (V): CA 67.868 67.868 66.963 0.905 RESID 18 (V): CB 32.143 32.143 31.078 1.065 RESID 18 (V): H 8.535 8.535 7.626 0.909 RESID 19 (M): HA 4.359 4.359 4.033 0.326 RESID 19 (M): CA 59.102 59.102 59.720 -0.618 RESID 19 (M): CB 32.616 32.616 32.348 0.268 RESID 19 (M): H 8.788 8.788 7.977 0.811 RESID 20 (S): HA 4.359 4.359 4.199 0.160 RESID 20 (S): CA 62.184 62.184 61.992 0.191 RESID 20 (S): CB 63.202 63.202 63.129 0.073 RESID 20 (S): H 8.348 8.348 7.935 0.413 RESID 21 (R): HA 4.277 4.277 4.160 0.117 RESID 21 (R): CA 58.972 58.972 59.550 -0.578 RESID 21 (R): CB 30.267 30.267 29.900 0.367 RESID 21 (R): H 8.134 8.134 8.392 -0.258 RESID 22 (F): HA 4.560 4.560 4.126 0.434 RESID 22 (F): CA 61.080 61.080 61.653 -0.573 RESID 22 (F): CB 39.364 39.364 38.879 0.485 RESID 22 (F): H 8.414 8.414 8.273 0.141 RESID 23 (G): CA 47.190 47.190 47.130 0.060 RESID 23 (G): H 8.452 8.452 8.012 0.440 RESID 24 (F): HA 4.341 4.341 4.193 0.148 RESID 24 (F): CA 61.428 61.428 60.997 0.431 RESID 24 (F): CB 39.448 39.448 38.935 0.513 RESID 24 (F): H 8.065 8.065 8.658 -0.593 RESID 25 (F): HA 4.234 4.234 4.159 0.075 RESID 25 (F): CA 61.230 61.230 60.837 0.393 RESID 25 (F): CB 38.920 38.920 38.309 0.611 RESID 25 (F): H 8.097 8.097 8.748 -0.651 RESID 26 (A): HA 4.018 4.018 4.014 0.004 RESID 26 (A): CA 55.800 55.800 54.218 1.583 RESID 26 (A): CB 17.992 17.992 18.605 -0.613 RESID 26 (A): H 8.340 8.340 7.783 0.557 RESID 27 (H): HA 4.472 4.472 4.610 -0.138 RESID 27 (H): CA 57.355 57.355 57.279 0.076 RESID 27 (H): CB 28.320 28.320 31.380 -3.059 RESID 27 (H): H 7.743 7.743 7.814 -0.071 RESID 28 (L): HA 4.285 4.285 4.503 -0.218 RESID 28 (L): CA 55.890 55.890 54.741 1.149 RESID 28 (L): CB 43.092 43.092 42.308 0.784 RESID 28 (L): H 7.749 7.749 7.700 0.049 RESID 29 (L): HA 4.513 4.513 4.638 -0.125 RESID 29 (L): CA 54.236 54.236 52.343 1.893 RESID 29 (L): CB 41.844 41.844 45.307 -3.463 RESID 29 (L): H 7.406 7.406 7.602 -0.196 RESID 30 (P): HA 4.447 4.447 4.665 -0.218 RESID 30 (P): CA 63.810 63.810 62.334 1.476 RESID 30 (P): CB 31.840 31.840 31.960 -0.120 N HA C CA CB H RESID 3 (E): ----- 0.025 ----- -0.244 -0.516 0.338 RESID 4 (I): ----- -0.065 ----- 0.965 -0.734 0.273 RESID 5 (I): ----- 0.278 ----- 0.098 2.402 -0.775 RESID 6 (G): ----- ----- ----- 0.611 ----- -0.078 RESID 7 (G): ----- ----- ----- 0.405 ----- -0.003 RESID 8 (L): ----- -0.192 ----- 0.543 0.204 -0.237 RESID 9 (T): ----- -0.256 ----- -0.443 0.783 -0.236 RESID 10 (I): ----- 0.093 ----- 0.240 -0.592 0.222 RESID 11 (P): ----- -0.081 ----- 1.047 0.035 ----- RESID 12 (P): ----- 0.063 ----- 0.857 -0.092 ----- RESID 13 (V): ----- 0.087 ----- 0.073 1.010 -0.918 RESID 14 (V): ----- -0.048 ----- 1.411 0.769 -0.305 RESID 15 (A): ----- -0.060 ----- -0.237 -0.260 0.275 RESID 16 (L): ----- 0.152 ----- 0.630 -0.301 0.149 RESID 17 (V): ----- -0.082 ----- 0.878 1.028 0.306 RESID 18 (V): ----- 0.042 ----- 0.905 1.065 0.909 RESID 19 (M): ----- 0.326 ----- -0.618 0.268 0.811 RESID 20 (S): ----- 0.160 ----- 0.191 0.073 0.413 RESID 21 (R): ----- 0.117 ----- -0.578 0.367 -0.258 RESID 22 (F): ----- 0.434 ----- -0.573 0.485 0.141 RESID 23 (G): ----- ----- ----- 0.060 ----- 0.440 RESID 24 (F): ----- 0.148 ----- 0.431 0.513 -0.593 RESID 25 (F): ----- 0.075 ----- 0.393 0.611 -0.651 RESID 26 (A): ----- 0.004 ----- 1.583 -0.613 0.557 RESID 27 (H): ----- -0.138 ----- 0.076 -3.059 -0.071 RESID 28 (L): ----- -0.218 ----- 1.149 0.784 0.049 RESID 29 (L): ----- -0.125 ----- 1.893 -3.463 -0.196 RESID 30 (P): ----- -0.218 ----- 1.476 -0.120 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 32 Average Difference: -0.027 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.810 ppm Count: 29 Average Difference: -0.446 +/- 0.688 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 26 Average Difference: -0.092 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 26 Average Difference: -0.020 +/- 0.454 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.611 -0.196 RESID 2 (T): CA 62.574 62.574 62.315 0.259 RESID 2 (T): CB 70.078 70.078 69.835 0.242 RESID 2 (T): H 8.563 8.563 8.306 0.257 RESID 3 (E): HA 4.482 4.482 4.461 0.021 RESID 3 (E): CA 56.132 56.132 56.022 0.110 RESID 3 (E): CB 29.284 29.284 30.087 -0.803 RESID 3 (E): H 8.275 8.275 8.482 -0.207 RESID 4 (I): HA 4.211 4.211 3.885 0.326 RESID 4 (I): CA 61.753 61.753 62.062 -0.309 RESID 4 (I): CB 39.574 39.574 37.688 1.886 RESID 4 (I): H 8.003 8.003 8.543 -0.540 RESID 5 (I): HA 4.214 4.214 4.223 -0.008 RESID 5 (I): CA 61.756 61.756 60.949 0.807 RESID 5 (I): CB 39.106 39.106 38.485 0.621 RESID 5 (I): H 7.810 7.810 8.335 -0.525 RESID 6 (G): CA 45.693 45.693 44.730 0.963 RESID 6 (G): H 8.225 8.225 7.907 0.318 RESID 7 (G): CA 45.509 45.509 44.937 0.572 RESID 7 (G): H 8.072 8.072 8.226 -0.154 RESID 8 (L): HA 4.495 4.495 4.639 -0.144 RESID 8 (L): CA 55.551 55.551 55.395 0.156 RESID 8 (L): CB 43.092 43.092 42.998 0.094 RESID 8 (L): H 7.830 7.830 7.982 -0.152 RESID 9 (T): HA 4.407 4.407 4.544 -0.137 RESID 9 (T): CA 61.813 61.813 61.680 0.133 RESID 9 (T): CB 70.065 70.065 68.663 1.402 RESID 9 (T): H 7.950 7.950 7.953 -0.003 RESID 10 (I): HA 4.604 4.604 4.666 -0.062 RESID 10 (I): CA 58.727 58.727 58.265 0.462 RESID 10 (I): CB 39.166 39.166 38.011 1.155 RESID 10 (I): H 7.704 7.704 7.727 -0.023 RESID 11 (P): HA 4.699 4.699 4.695 0.004 RESID 11 (P): CA 62.539 62.539 61.415 1.124 RESID 11 (P): CB 31.419 31.419 31.181 0.238 RESID 12 (P): HA 4.397 4.397 4.598 -0.201 RESID 12 (P): CA 65.575 65.575 62.564 3.011 RESID 12 (P): CB 31.651 31.651 29.995 1.656 RESID 13 (V): HA 3.906 3.906 3.901 0.005 RESID 13 (V): CA 65.526 65.526 65.604 -0.078 RESID 13 (V): CB 32.068 32.068 31.120 0.948 RESID 13 (V): H 7.170 7.170 8.036 -0.866 RESID 14 (V): HA 3.666 3.666 3.754 -0.088 RESID 14 (V): CA 66.608 66.608 65.576 1.032 RESID 14 (V): CB 32.094 32.094 30.717 1.377 RESID 14 (V): H 7.270 7.270 8.235 -0.965 RESID 15 (A): HA 4.014 4.014 4.110 -0.096 RESID 15 (A): CA 54.676 54.676 54.659 0.017 RESID 15 (A): CB 17.857 17.857 18.316 -0.459 RESID 15 (A): H 7.538 7.538 7.823 -0.285 RESID 16 (L): HA 4.159 4.159 4.038 0.121 RESID 16 (L): CA 58.556 58.556 57.744 0.812 RESID 16 (L): CB 42.076 42.076 42.264 -0.188 RESID 16 (L): H 7.857 7.857 7.593 0.264 RESID 17 (V): HA 3.629 3.629 3.570 0.059 RESID 17 (V): CA 67.732 67.732 67.045 0.687 RESID 17 (V): CB 32.060 32.060 31.772 0.288 RESID 17 (V): H 8.136 8.136 7.672 0.464 RESID 18 (V): HA 3.645 3.645 3.619 0.026 RESID 18 (V): CA 67.868 67.868 66.879 0.989 RESID 18 (V): CB 32.143 32.143 31.942 0.202 RESID 18 (V): H 8.535 8.535 7.686 0.849 RESID 19 (M): HA 4.359 4.359 4.263 0.096 RESID 19 (M): CA 59.102 59.102 58.785 0.317 RESID 19 (M): CB 32.616 32.616 32.619 -0.003 RESID 19 (M): H 8.788 8.788 8.460 0.328 RESID 20 (S): HA 4.359 4.359 4.164 0.195 RESID 20 (S): CA 62.184 62.184 61.947 0.236 RESID 20 (S): CB 63.202 63.202 62.959 0.243 RESID 20 (S): H 8.348 8.348 8.559 -0.211 RESID 21 (R): HA 4.277 4.277 4.087 0.190 RESID 21 (R): CA 58.972 58.972 59.639 -0.667 RESID 21 (R): CB 30.267 30.267 30.017 0.250 RESID 21 (R): H 8.134 8.134 7.609 0.525 RESID 22 (F): HA 4.560 4.560 4.351 0.209 RESID 22 (F): CA 61.080 61.080 61.839 -0.759 RESID 22 (F): CB 39.364 39.364 38.646 0.718 RESID 22 (F): H 8.414 8.414 7.877 0.537 RESID 23 (G): CA 47.190 47.190 47.317 -0.127 RESID 23 (G): H 8.452 8.452 8.958 -0.506 RESID 24 (F): HA 4.341 4.341 4.262 0.079 RESID 24 (F): CA 61.428 61.428 61.801 -0.373 RESID 24 (F): CB 39.448 39.448 39.184 0.264 RESID 24 (F): H 8.065 8.065 8.574 -0.509 RESID 25 (F): HA 4.234 4.234 4.170 0.064 RESID 25 (F): CA 61.230 61.230 61.552 -0.322 RESID 25 (F): CB 38.920 38.920 39.287 -0.367 RESID 25 (F): H 8.097 8.097 8.269 -0.172 RESID 26 (A): HA 4.018 4.018 4.118 -0.100 RESID 26 (A): CA 55.800 55.800 54.545 1.255 RESID 26 (A): CB 17.992 17.992 18.548 -0.556 RESID 26 (A): H 8.340 8.340 8.201 0.139 RESID 27 (H): HA 4.472 4.472 4.679 -0.207 RESID 27 (H): CA 57.355 57.355 56.435 0.920 RESID 27 (H): CB 28.320 28.320 29.888 -1.568 RESID 27 (H): H 7.743 7.743 8.064 -0.321 RESID 28 (L): HA 4.285 4.285 4.453 -0.168 RESID 28 (L): CA 55.890 55.890 55.454 0.436 RESID 28 (L): CB 43.092 43.092 43.054 0.038 RESID 28 (L): H 7.749 7.749 7.254 0.495 RESID 29 (L): HA 4.513 4.513 4.630 -0.117 RESID 29 (L): CA 54.236 54.236 51.971 2.265 RESID 29 (L): CB 41.844 41.844 44.718 -2.874 RESID 29 (L): H 7.406 7.406 7.792 -0.386 RESID 30 (P): HA 4.447 4.447 4.592 -0.145 RESID 30 (P): CA 63.810 63.810 62.632 1.178 RESID 30 (P): CB 31.840 31.840 32.168 -0.328 N HA C CA CB H RESID 3 (E): ----- 0.021 ----- 0.110 -0.803 -0.207 RESID 4 (I): ----- 0.326 ----- -0.309 1.886 -0.540 RESID 5 (I): ----- -0.008 ----- 0.807 0.621 -0.525 RESID 6 (G): ----- ----- ----- 0.963 ----- 0.318 RESID 7 (G): ----- ----- ----- 0.572 ----- -0.154 RESID 8 (L): ----- -0.144 ----- 0.156 0.094 -0.152 RESID 9 (T): ----- -0.137 ----- 0.133 1.402 -0.003 RESID 10 (I): ----- -0.062 ----- 0.462 1.155 -0.023 RESID 11 (P): ----- 0.004 ----- 1.124 0.238 ----- RESID 12 (P): ----- -0.201 ----- 3.011 1.656 ----- RESID 13 (V): ----- 0.005 ----- -0.078 0.948 -0.866 RESID 14 (V): ----- -0.088 ----- 1.032 1.377 -0.965 RESID 15 (A): ----- -0.096 ----- 0.017 -0.459 -0.285 RESID 16 (L): ----- 0.121 ----- 0.812 -0.188 0.264 RESID 17 (V): ----- 0.059 ----- 0.687 0.288 0.464 RESID 18 (V): ----- 0.026 ----- 0.989 0.202 0.849 RESID 19 (M): ----- 0.096 ----- 0.317 -0.003 0.328 RESID 20 (S): ----- 0.195 ----- 0.236 0.243 -0.211 RESID 21 (R): ----- 0.190 ----- -0.667 0.250 0.525 RESID 22 (F): ----- 0.209 ----- -0.759 0.718 0.537 RESID 23 (G): ----- ----- ----- -0.127 ----- -0.506 RESID 24 (F): ----- 0.079 ----- -0.373 0.264 -0.509 RESID 25 (F): ----- 0.064 ----- -0.322 -0.367 -0.172 RESID 26 (A): ----- -0.100 ----- 1.255 -0.556 0.139 RESID 27 (H): ----- -0.207 ----- 0.920 -1.568 -0.321 RESID 28 (L): ----- -0.168 ----- 0.436 0.038 0.495 RESID 29 (L): ----- -0.117 ----- 2.265 -2.874 -0.386 RESID 30 (P): ----- -0.145 ----- 1.178 -0.328 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 32 Average Difference: -0.028 +/- 0.155 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 29 Average Difference: -0.521 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 26 Average Difference: -0.172 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 26 Average Difference: 0.063 +/- 0.459 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.491 -0.076 RESID 2 (T): CA 62.574 62.574 62.527 0.047 RESID 2 (T): CB 70.078 70.078 69.399 0.679 RESID 2 (T): H 8.563 8.563 8.086 0.477 RESID 3 (E): HA 4.482 4.482 4.469 0.013 RESID 3 (E): CA 56.132 56.132 57.226 -1.094 RESID 3 (E): CB 29.284 29.284 29.997 -0.713 RESID 3 (E): H 8.275 8.275 8.753 -0.478 RESID 4 (I): HA 4.211 4.211 4.166 0.045 RESID 4 (I): CA 61.753 61.753 62.201 -0.448 RESID 4 (I): CB 39.574 39.574 39.787 -0.213 RESID 4 (I): H 8.003 8.003 8.049 -0.046 RESID 5 (I): HA 4.214 4.214 4.615 -0.401 RESID 5 (I): CA 61.756 61.756 60.712 1.044 RESID 5 (I): CB 39.106 39.106 37.852 1.254 RESID 5 (I): H 7.810 7.810 7.943 -0.133 RESID 6 (G): CA 45.693 45.693 45.345 0.348 RESID 6 (G): H 8.225 8.225 8.639 -0.414 RESID 7 (G): CA 45.509 45.509 44.745 0.764 RESID 7 (G): H 8.072 8.072 8.390 -0.318 RESID 8 (L): HA 4.495 4.495 4.031 0.464 RESID 8 (L): CA 55.551 55.551 54.995 0.556 RESID 8 (L): CB 43.092 43.092 40.904 2.188 RESID 8 (L): H 7.830 7.830 8.031 -0.201 RESID 9 (T): HA 4.407 4.407 4.355 0.052 RESID 9 (T): CA 61.813 61.813 61.020 0.793 RESID 9 (T): CB 70.065 70.065 67.778 2.287 RESID 9 (T): H 7.950 7.950 8.299 -0.349 RESID 10 (I): HA 4.604 4.604 4.380 0.224 RESID 10 (I): CA 58.727 58.727 58.705 0.023 RESID 10 (I): CB 39.166 39.166 37.572 1.594 RESID 10 (I): H 7.704 7.704 7.505 0.199 RESID 11 (P): HA 4.699 4.699 4.768 -0.069 RESID 11 (P): CA 62.539 62.539 61.477 1.062 RESID 11 (P): CB 31.419 31.419 31.337 0.082 RESID 12 (P): HA 4.397 4.397 4.321 0.076 RESID 12 (P): CA 65.575 65.575 65.089 0.486 RESID 12 (P): CB 31.651 31.651 31.771 -0.120 RESID 13 (V): HA 3.906 3.906 3.844 0.062 RESID 13 (V): CA 65.526 65.526 65.185 0.341 RESID 13 (V): CB 32.068 32.068 31.439 0.629 RESID 13 (V): H 7.170 7.170 8.263 -1.093 RESID 14 (V): HA 3.666 3.666 3.637 0.029 RESID 14 (V): CA 66.608 66.608 66.162 0.446 RESID 14 (V): CB 32.094 32.094 31.497 0.598 RESID 14 (V): H 7.270 7.270 7.374 -0.104 RESID 15 (A): HA 4.014 4.014 4.029 -0.015 RESID 15 (A): CA 54.676 54.676 55.108 -0.432 RESID 15 (A): CB 17.857 17.857 18.270 -0.413 RESID 15 (A): H 7.538 7.538 7.437 0.101 RESID 16 (L): HA 4.159 4.159 4.067 0.092 RESID 16 (L): CA 58.556 58.556 57.852 0.704 RESID 16 (L): CB 42.076 42.076 42.303 -0.228 RESID 16 (L): H 7.857 7.857 7.998 -0.141 RESID 17 (V): HA 3.629 3.629 3.694 -0.065 RESID 17 (V): CA 67.732 67.732 66.956 0.776 RESID 17 (V): CB 32.060 32.060 31.749 0.311 RESID 17 (V): H 8.136 8.136 7.560 0.576 RESID 18 (V): HA 3.645 3.645 3.615 0.030 RESID 18 (V): CA 67.868 67.868 66.080 1.788 RESID 18 (V): CB 32.143 32.143 31.707 0.436 RESID 18 (V): H 8.535 8.535 7.418 1.117 RESID 19 (M): HA 4.359 4.359 4.123 0.236 RESID 19 (M): CA 59.102 59.102 59.307 -0.205 RESID 19 (M): CB 32.616 32.616 32.706 -0.090 RESID 19 (M): H 8.788 8.788 7.984 0.804 RESID 20 (S): HA 4.359 4.359 4.650 -0.291 RESID 20 (S): CA 62.184 62.184 61.063 1.121 RESID 20 (S): CB 63.202 63.202 63.003 0.199 RESID 20 (S): H 8.348 8.348 8.072 0.276 RESID 21 (R): HA 4.277 4.277 4.319 -0.042 RESID 21 (R): CA 58.972 58.972 57.893 1.079 RESID 21 (R): CB 30.267 30.267 29.680 0.587 RESID 21 (R): H 8.134 8.134 7.647 0.487 RESID 22 (F): HA 4.560 4.560 4.343 0.217 RESID 22 (F): CA 61.080 61.080 60.342 0.738 RESID 22 (F): CB 39.364 39.364 37.922 1.442 RESID 22 (F): H 8.414 8.414 7.885 0.529 RESID 23 (G): CA 47.190 47.190 45.366 1.824 RESID 23 (G): H 8.452 8.452 7.053 1.399 RESID 24 (F): HA 4.341 4.341 4.173 0.168 RESID 24 (F): CA 61.428 61.428 61.664 -0.236 RESID 24 (F): CB 39.448 39.448 39.273 0.176 RESID 24 (F): H 8.065 8.065 7.446 0.619 RESID 25 (F): HA 4.234 4.234 4.273 -0.039 RESID 25 (F): CA 61.230 61.230 61.005 0.225 RESID 25 (F): CB 38.920 38.920 39.419 -0.499 RESID 25 (F): H 8.097 8.097 8.295 -0.198 RESID 26 (A): HA 4.018 4.018 4.141 -0.123 RESID 26 (A): CA 55.800 55.800 54.323 1.477 RESID 26 (A): CB 17.992 17.992 18.756 -0.764 RESID 26 (A): H 8.340 8.340 7.457 0.883 RESID 27 (H): HA 4.472 4.472 4.693 -0.221 RESID 27 (H): CA 57.355 57.355 55.999 1.356 RESID 27 (H): CB 28.320 28.320 28.841 -0.521 RESID 27 (H): H 7.743 7.743 7.888 -0.145 RESID 28 (L): HA 4.285 4.285 4.475 -0.190 RESID 28 (L): CA 55.890 55.890 55.164 0.726 RESID 28 (L): CB 43.092 43.092 44.125 -1.033 RESID 28 (L): H 7.749 7.749 7.739 0.010 RESID 29 (L): HA 4.513 4.513 4.728 -0.215 RESID 29 (L): CA 54.236 54.236 52.586 1.650 RESID 29 (L): CB 41.844 41.844 45.140 -3.296 RESID 29 (L): H 7.406 7.406 7.613 -0.207 RESID 30 (P): HA 4.447 4.447 4.621 -0.174 RESID 30 (P): CA 63.810 63.810 62.656 1.154 RESID 30 (P): CB 31.840 31.840 31.950 -0.110 N HA C CA CB H RESID 3 (E): ----- 0.013 ----- -1.094 -0.713 -0.478 RESID 4 (I): ----- 0.045 ----- -0.448 -0.213 -0.046 RESID 5 (I): ----- -0.401 ----- 1.044 1.254 -0.133 RESID 6 (G): ----- ----- ----- 0.348 ----- -0.414 RESID 7 (G): ----- ----- ----- 0.764 ----- -0.318 RESID 8 (L): ----- 0.464 ----- 0.556 2.188 -0.201 RESID 9 (T): ----- 0.052 ----- 0.793 2.287 -0.349 RESID 10 (I): ----- 0.224 ----- 0.023 1.594 0.199 RESID 11 (P): ----- -0.069 ----- 1.062 0.082 ----- RESID 12 (P): ----- 0.076 ----- 0.486 -0.120 ----- RESID 13 (V): ----- 0.062 ----- 0.341 0.629 -1.093 RESID 14 (V): ----- 0.029 ----- 0.446 0.598 -0.104 RESID 15 (A): ----- -0.015 ----- -0.432 -0.413 0.101 RESID 16 (L): ----- 0.092 ----- 0.704 -0.228 -0.141 RESID 17 (V): ----- -0.065 ----- 0.776 0.311 0.576 RESID 18 (V): ----- 0.030 ----- 1.788 0.436 1.117 RESID 19 (M): ----- 0.236 ----- -0.205 -0.090 0.804 RESID 20 (S): ----- -0.291 ----- 1.121 0.199 0.276 RESID 21 (R): ----- -0.042 ----- 1.079 0.587 0.487 RESID 22 (F): ----- 0.217 ----- 0.738 1.442 0.529 RESID 23 (G): ----- ----- ----- 1.824 ----- 1.399 RESID 24 (F): ----- 0.168 ----- -0.236 0.176 0.619 RESID 25 (F): ----- -0.039 ----- 0.225 -0.499 -0.198 RESID 26 (A): ----- -0.123 ----- 1.477 -0.764 0.883 RESID 27 (H): ----- -0.221 ----- 1.356 -0.521 -0.145 RESID 28 (L): ----- -0.190 ----- 0.726 -1.033 0.010 RESID 29 (L): ----- -0.215 ----- 1.650 -3.296 -0.207 RESID 30 (P): ----- -0.174 ----- 1.154 -0.110 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 32 Average Difference: -0.028 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 29 Average Difference: -0.625 +/- 0.708 ppm DATA CS_STAT_INFO CB RMS: 1.109 ppm Count: 26 Average Difference: -0.172 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 26 Average Difference: -0.140 +/- 0.556 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.453 -0.038 RESID 2 (T): CA 62.574 62.574 62.111 0.463 RESID 2 (T): CB 70.078 70.078 69.320 0.757 RESID 2 (T): H 8.563 8.563 8.368 0.195 RESID 3 (E): HA 4.482 4.482 4.425 0.057 RESID 3 (E): CA 56.132 56.132 55.804 0.328 RESID 3 (E): CB 29.284 29.284 28.994 0.290 RESID 3 (E): H 8.275 8.275 8.785 -0.510 RESID 4 (I): HA 4.211 4.211 3.828 0.383 RESID 4 (I): CA 61.753 61.753 62.053 -0.300 RESID 4 (I): CB 39.574 39.574 37.435 2.139 RESID 4 (I): H 8.003 8.003 7.944 0.059 RESID 5 (I): HA 4.214 4.214 4.336 -0.122 RESID 5 (I): CA 61.756 61.756 60.819 0.937 RESID 5 (I): CB 39.106 39.106 37.904 1.202 RESID 5 (I): H 7.810 7.810 8.028 -0.218 RESID 6 (G): CA 45.693 45.693 44.691 1.002 RESID 6 (G): H 8.225 8.225 8.198 0.027 RESID 7 (G): CA 45.509 45.509 45.341 0.168 RESID 7 (G): H 8.072 8.072 7.720 0.352 RESID 8 (L): HA 4.495 4.495 4.740 -0.245 RESID 8 (L): CA 55.551 55.551 54.244 1.307 RESID 8 (L): CB 43.092 43.092 41.028 2.064 RESID 8 (L): H 7.830 7.830 8.147 -0.317 RESID 9 (T): HA 4.407 4.407 3.961 0.446 RESID 9 (T): CA 61.813 61.813 62.088 -0.275 RESID 9 (T): CB 70.065 70.065 67.969 2.095 RESID 9 (T): H 7.950 7.950 7.800 0.150 RESID 10 (I): HA 4.604 4.604 4.194 0.410 RESID 10 (I): CA 58.727 58.727 59.849 -1.122 RESID 10 (I): CB 39.166 39.166 37.832 1.334 RESID 10 (I): H 7.704 7.704 8.001 -0.297 RESID 11 (P): HA 4.699 4.699 4.723 -0.024 RESID 11 (P): CA 62.539 62.539 61.478 1.061 RESID 11 (P): CB 31.419 31.419 31.205 0.214 RESID 12 (P): HA 4.397 4.397 4.371 0.026 RESID 12 (P): CA 65.575 65.575 64.853 0.722 RESID 12 (P): CB 31.651 31.651 31.693 -0.042 RESID 13 (V): HA 3.906 3.906 3.863 0.043 RESID 13 (V): CA 65.526 65.526 65.462 0.064 RESID 13 (V): CB 32.068 32.068 31.517 0.551 RESID 13 (V): H 7.170 7.170 8.172 -1.002 RESID 14 (V): HA 3.666 3.666 3.866 -0.200 RESID 14 (V): CA 66.608 66.608 65.523 1.085 RESID 14 (V): CB 32.094 32.094 30.119 1.975 RESID 14 (V): H 7.270 7.270 7.430 -0.160 RESID 15 (A): HA 4.014 4.014 4.054 -0.040 RESID 15 (A): CA 54.676 54.676 54.981 -0.305 RESID 15 (A): CB 17.857 17.857 18.290 -0.433 RESID 15 (A): H 7.538 7.538 7.500 0.038 RESID 16 (L): HA 4.159 4.159 4.074 0.085 RESID 16 (L): CA 58.556 58.556 58.202 0.354 RESID 16 (L): CB 42.076 42.076 42.174 -0.098 RESID 16 (L): H 7.857 7.857 7.999 -0.142 RESID 17 (V): HA 3.629 3.629 3.667 -0.038 RESID 17 (V): CA 67.732 67.732 66.602 1.130 RESID 17 (V): CB 32.060 32.060 31.216 0.844 RESID 17 (V): H 8.136 8.136 7.619 0.517 RESID 18 (V): HA 3.645 3.645 3.640 0.005 RESID 18 (V): CA 67.868 67.868 67.183 0.685 RESID 18 (V): CB 32.143 32.143 31.641 0.502 RESID 18 (V): H 8.535 8.535 7.499 1.036 RESID 19 (M): HA 4.359 4.359 4.286 0.073 RESID 19 (M): CA 59.102 59.102 59.183 -0.081 RESID 19 (M): CB 32.616 32.616 32.243 0.373 RESID 19 (M): H 8.788 8.788 7.766 1.022 RESID 20 (S): HA 4.359 4.359 4.254 0.105 RESID 20 (S): CA 62.184 62.184 63.093 -0.909 RESID 20 (S): CB 63.202 63.202 62.901 0.300 RESID 20 (S): H 8.348 8.348 8.647 -0.299 RESID 21 (R): HA 4.277 4.277 4.167 0.110 RESID 21 (R): CA 58.972 58.972 58.831 0.141 RESID 21 (R): CB 30.267 30.267 29.999 0.268 RESID 21 (R): H 8.134 8.134 8.185 -0.051 RESID 22 (F): HA 4.560 4.560 4.283 0.277 RESID 22 (F): CA 61.080 61.080 61.614 -0.534 RESID 22 (F): CB 39.364 39.364 38.926 0.438 RESID 22 (F): H 8.414 8.414 7.817 0.597 RESID 23 (G): CA 47.190 47.190 47.120 0.070 RESID 23 (G): H 8.452 8.452 8.140 0.312 RESID 24 (F): HA 4.341 4.341 4.301 0.040 RESID 24 (F): CA 61.428 61.428 61.187 0.241 RESID 24 (F): CB 39.448 39.448 39.200 0.248 RESID 24 (F): H 8.065 8.065 8.170 -0.105 RESID 25 (F): HA 4.234 4.234 4.209 0.025 RESID 25 (F): CA 61.230 61.230 60.528 0.702 RESID 25 (F): CB 38.920 38.920 39.204 -0.284 RESID 25 (F): H 8.097 8.097 8.713 -0.616 RESID 26 (A): HA 4.018 4.018 4.215 -0.197 RESID 26 (A): CA 55.800 55.800 52.754 3.046 RESID 26 (A): CB 17.992 17.992 17.165 0.827 RESID 26 (A): H 8.340 8.340 7.489 0.851 RESID 27 (H): HA 4.472 4.472 4.412 0.060 RESID 27 (H): CA 57.355 57.355 56.436 0.919 RESID 27 (H): CB 28.320 28.320 30.622 -2.302 RESID 27 (H): H 7.743 7.743 7.359 0.384 RESID 28 (L): HA 4.285 4.285 4.086 0.199 RESID 28 (L): CA 55.890 55.890 57.427 -1.537 RESID 28 (L): CB 43.092 43.092 42.691 0.401 RESID 28 (L): H 7.749 7.749 8.134 -0.385 RESID 29 (L): HA 4.513 4.513 4.701 -0.188 RESID 29 (L): CA 54.236 54.236 51.235 3.001 RESID 29 (L): CB 41.844 41.844 42.122 -0.278 RESID 29 (L): H 7.406 7.406 7.362 0.044 RESID 30 (P): HA 4.447 4.447 4.440 0.007 RESID 30 (P): CA 63.810 63.810 62.781 1.029 RESID 30 (P): CB 31.840 31.840 31.375 0.465 N HA C CA CB H RESID 3 (E): ----- 0.057 ----- 0.328 0.290 -0.510 RESID 4 (I): ----- 0.383 ----- -0.300 2.139 0.059 RESID 5 (I): ----- -0.122 ----- 0.937 1.202 -0.218 RESID 6 (G): ----- ----- ----- 1.002 ----- 0.027 RESID 7 (G): ----- ----- ----- 0.168 ----- 0.352 RESID 8 (L): ----- -0.245 ----- 1.307 2.064 -0.317 RESID 9 (T): ----- 0.446 ----- -0.275 2.095 0.150 RESID 10 (I): ----- 0.410 ----- -1.122 1.334 -0.297 RESID 11 (P): ----- -0.024 ----- 1.061 0.214 ----- RESID 12 (P): ----- 0.026 ----- 0.722 -0.042 ----- RESID 13 (V): ----- 0.043 ----- 0.064 0.551 -1.002 RESID 14 (V): ----- -0.200 ----- 1.085 1.975 -0.160 RESID 15 (A): ----- -0.040 ----- -0.305 -0.433 0.038 RESID 16 (L): ----- 0.085 ----- 0.354 -0.098 -0.142 RESID 17 (V): ----- -0.038 ----- 1.130 0.844 0.517 RESID 18 (V): ----- 0.005 ----- 0.685 0.502 1.036 RESID 19 (M): ----- 0.073 ----- -0.081 0.373 1.022 RESID 20 (S): ----- 0.105 ----- -0.909 0.300 -0.299 RESID 21 (R): ----- 0.110 ----- 0.141 0.268 -0.051 RESID 22 (F): ----- 0.277 ----- -0.534 0.438 0.597 RESID 23 (G): ----- ----- ----- 0.070 ----- 0.312 RESID 24 (F): ----- 0.040 ----- 0.241 0.248 -0.105 RESID 25 (F): ----- 0.025 ----- 0.702 -0.284 -0.616 RESID 26 (A): ----- -0.197 ----- 3.046 0.827 0.851 RESID 27 (H): ----- 0.060 ----- 0.919 -2.302 0.384 RESID 28 (L): ----- 0.199 ----- -1.537 0.401 -0.385 RESID 29 (L): ----- -0.188 ----- 3.001 -0.278 0.044 RESID 30 (P): ----- 0.007 ----- 1.029 0.465 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 32 Average Difference: -0.035 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 29 Average Difference: -0.462 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 26 Average Difference: -0.533 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 26 Average Difference: -0.057 +/- 0.490 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.102 0.313 RESID 2 (T): CA 62.574 62.574 62.721 -0.147 RESID 2 (T): CB 70.078 70.078 68.888 1.190 RESID 2 (T): H 8.563 8.563 8.266 0.297 RESID 3 (E): HA 4.482 4.482 4.332 0.150 RESID 3 (E): CA 56.132 56.132 56.358 -0.226 RESID 3 (E): CB 29.284 29.284 27.852 1.432 RESID 3 (E): H 8.275 8.275 8.797 -0.522 RESID 4 (I): HA 4.211 4.211 4.287 -0.076 RESID 4 (I): CA 61.753 61.753 61.118 0.635 RESID 4 (I): CB 39.574 39.574 39.218 0.356 RESID 4 (I): H 8.003 8.003 8.273 -0.270 RESID 5 (I): HA 4.214 4.214 4.315 -0.101 RESID 5 (I): CA 61.756 61.756 60.570 1.186 RESID 5 (I): CB 39.106 39.106 39.919 -0.813 RESID 5 (I): H 7.810 7.810 7.859 -0.049 RESID 6 (G): CA 45.693 45.693 45.512 0.181 RESID 6 (G): H 8.225 8.225 8.684 -0.459 RESID 7 (G): CA 45.509 45.509 44.871 0.638 RESID 7 (G): H 8.072 8.072 8.310 -0.238 RESID 8 (L): HA 4.495 4.495 4.668 -0.173 RESID 8 (L): CA 55.551 55.551 54.522 1.029 RESID 8 (L): CB 43.092 43.092 42.270 0.822 RESID 8 (L): H 7.830 7.830 8.287 -0.457 RESID 9 (T): HA 4.407 4.407 4.097 0.310 RESID 9 (T): CA 61.813 61.813 63.768 -1.955 RESID 9 (T): CB 70.065 70.065 67.741 2.324 RESID 9 (T): H 7.950 7.950 8.086 -0.136 RESID 10 (I): HA 4.604 4.604 4.475 0.129 RESID 10 (I): CA 58.727 58.727 58.474 0.253 RESID 10 (I): CB 39.166 39.166 39.264 -0.098 RESID 10 (I): H 7.704 7.704 7.434 0.270 RESID 11 (P): HA 4.699 4.699 4.744 -0.045 RESID 11 (P): CA 62.539 62.539 61.232 1.307 RESID 11 (P): CB 31.419 31.419 31.338 0.081 RESID 12 (P): HA 4.397 4.397 4.609 -0.212 RESID 12 (P): CA 65.575 65.575 62.754 2.821 RESID 12 (P): CB 31.651 31.651 30.370 1.281 RESID 13 (V): HA 3.906 3.906 3.825 0.081 RESID 13 (V): CA 65.526 65.526 65.945 -0.419 RESID 13 (V): CB 32.068 32.068 31.814 0.254 RESID 13 (V): H 7.170 7.170 8.217 -1.047 RESID 14 (V): HA 3.666 3.666 3.673 -0.007 RESID 14 (V): CA 66.608 66.608 65.450 1.158 RESID 14 (V): CB 32.094 32.094 31.137 0.957 RESID 14 (V): H 7.270 7.270 8.397 -1.127 RESID 15 (A): HA 4.014 4.014 4.086 -0.072 RESID 15 (A): CA 54.676 54.676 54.789 -0.113 RESID 15 (A): CB 17.857 17.857 18.277 -0.420 RESID 15 (A): H 7.538 7.538 8.025 -0.487 RESID 16 (L): HA 4.159 4.159 4.077 0.082 RESID 16 (L): CA 58.556 58.556 57.720 0.836 RESID 16 (L): CB 42.076 42.076 42.208 -0.132 RESID 16 (L): H 7.857 7.857 7.414 0.443 RESID 17 (V): HA 3.629 3.629 3.586 0.043 RESID 17 (V): CA 67.732 67.732 67.173 0.559 RESID 17 (V): CB 32.060 32.060 31.672 0.388 RESID 17 (V): H 8.136 8.136 7.875 0.261 RESID 18 (V): HA 3.645 3.645 3.642 0.003 RESID 18 (V): CA 67.868 67.868 66.962 0.906 RESID 18 (V): CB 32.143 32.143 31.489 0.654 RESID 18 (V): H 8.535 8.535 7.737 0.798 RESID 19 (M): HA 4.359 4.359 3.988 0.371 RESID 19 (M): CA 59.102 59.102 59.849 -0.747 RESID 19 (M): CB 32.616 32.616 32.261 0.355 RESID 19 (M): H 8.788 8.788 7.900 0.888 RESID 20 (S): HA 4.359 4.359 4.190 0.169 RESID 20 (S): CA 62.184 62.184 62.471 -0.287 RESID 20 (S): CB 63.202 63.202 63.023 0.179 RESID 20 (S): H 8.348 8.348 7.925 0.423 RESID 21 (R): HA 4.277 4.277 4.153 0.124 RESID 21 (R): CA 58.972 58.972 59.376 -0.404 RESID 21 (R): CB 30.267 30.267 30.139 0.129 RESID 21 (R): H 8.134 8.134 8.423 -0.289 RESID 22 (F): HA 4.560 4.560 4.304 0.256 RESID 22 (F): CA 61.080 61.080 61.817 -0.737 RESID 22 (F): CB 39.364 39.364 38.977 0.387 RESID 22 (F): H 8.414 8.414 8.498 -0.084 RESID 23 (G): CA 47.190 47.190 47.032 0.158 RESID 23 (G): H 8.452 8.452 8.093 0.359 RESID 24 (F): HA 4.341 4.341 4.156 0.185 RESID 24 (F): CA 61.428 61.428 61.834 -0.406 RESID 24 (F): CB 39.448 39.448 39.404 0.044 RESID 24 (F): H 8.065 8.065 8.826 -0.761 RESID 25 (F): HA 4.234 4.234 4.177 0.057 RESID 25 (F): CA 61.230 61.230 61.545 -0.315 RESID 25 (F): CB 38.920 38.920 39.015 -0.095 RESID 25 (F): H 8.097 8.097 9.013 -0.916 RESID 26 (A): HA 4.018 4.018 4.008 0.010 RESID 26 (A): CA 55.800 55.800 54.669 1.131 RESID 26 (A): CB 17.992 17.992 17.979 0.013 RESID 26 (A): H 8.340 8.340 8.112 0.228 RESID 27 (H): HA 4.472 4.472 4.468 0.004 RESID 27 (H): CA 57.355 57.355 57.198 0.157 RESID 27 (H): CB 28.320 28.320 31.516 -3.196 RESID 27 (H): H 7.743 7.743 7.651 0.092 RESID 28 (L): HA 4.285 4.285 4.177 0.108 RESID 28 (L): CA 55.890 55.890 56.038 -0.148 RESID 28 (L): CB 43.092 43.092 42.592 0.500 RESID 28 (L): H 7.749 7.749 8.036 -0.287 RESID 29 (L): HA 4.513 4.513 3.471 1.042 RESID 29 (L): CA 54.236 54.236 54.862 -0.626 RESID 29 (L): CB 41.844 41.844 40.602 1.242 RESID 29 (L): H 7.406 7.406 7.358 0.048 RESID 30 (P): HA 4.447 4.447 4.535 -0.088 RESID 30 (P): CA 63.810 63.810 63.097 0.713 RESID 30 (P): CB 31.840 31.840 31.276 0.563 N HA C CA CB H RESID 3 (E): ----- 0.150 ----- -0.226 1.432 -0.522 RESID 4 (I): ----- -0.076 ----- 0.635 0.356 -0.270 RESID 5 (I): ----- -0.101 ----- 1.186 -0.813 -0.049 RESID 6 (G): ----- ----- ----- 0.181 ----- -0.459 RESID 7 (G): ----- ----- ----- 0.638 ----- -0.238 RESID 8 (L): ----- -0.173 ----- 1.029 0.822 -0.457 RESID 9 (T): ----- 0.310 ----- -1.955 2.324 -0.136 RESID 10 (I): ----- 0.129 ----- 0.253 -0.098 0.270 RESID 11 (P): ----- -0.045 ----- 1.307 0.081 ----- RESID 12 (P): ----- -0.212 ----- 2.821 1.281 ----- RESID 13 (V): ----- 0.081 ----- -0.419 0.254 -1.047 RESID 14 (V): ----- -0.007 ----- 1.158 0.957 -1.127 RESID 15 (A): ----- -0.072 ----- -0.113 -0.420 -0.487 RESID 16 (L): ----- 0.082 ----- 0.836 -0.132 0.443 RESID 17 (V): ----- 0.043 ----- 0.559 0.388 0.261 RESID 18 (V): ----- 0.003 ----- 0.906 0.654 0.798 RESID 19 (M): ----- 0.371 ----- -0.747 0.355 0.888 RESID 20 (S): ----- 0.169 ----- -0.287 0.179 0.423 RESID 21 (R): ----- 0.124 ----- -0.404 0.129 -0.289 RESID 22 (F): ----- 0.256 ----- -0.737 0.387 -0.084 RESID 23 (G): ----- ----- ----- 0.158 ----- 0.359 RESID 24 (F): ----- 0.185 ----- -0.406 0.044 -0.761 RESID 25 (F): ----- 0.057 ----- -0.315 -0.095 -0.916 RESID 26 (A): ----- 0.010 ----- 1.131 0.013 0.228 RESID 27 (H): ----- 0.004 ----- 0.157 -3.196 0.092 RESID 28 (L): ----- 0.108 ----- -0.148 0.500 -0.287 RESID 29 (L): ----- 1.042 ----- -0.626 1.242 0.048 RESID 30 (P): ----- -0.088 ----- 0.713 0.563 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 32 Average Difference: -0.122 +/- 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: 0.913 ppm Count: 29 Average Difference: -0.246 +/- 0.894 ppm DATA CS_STAT_INFO CB RMS: 1.008 ppm Count: 26 Average Difference: -0.323 +/- 0.973 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 26 Average Difference: 0.116 +/- 0.526 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.552 -0.137 RESID 2 (T): CA 62.574 62.574 61.648 0.926 RESID 2 (T): CB 70.078 70.078 70.720 -0.642 RESID 2 (T): H 8.563 8.563 8.114 0.449 RESID 3 (E): HA 4.482 4.482 4.589 -0.107 RESID 3 (E): CA 56.132 56.132 55.666 0.466 RESID 3 (E): CB 29.284 29.284 29.503 -0.218 RESID 3 (E): H 8.275 8.275 8.739 -0.464 RESID 4 (I): HA 4.211 4.211 3.604 0.607 RESID 4 (I): CA 61.753 61.753 62.090 -0.337 RESID 4 (I): CB 39.574 39.574 35.580 3.994 RESID 4 (I): H 8.003 8.003 7.639 0.364 RESID 5 (I): HA 4.214 4.214 3.619 0.595 RESID 5 (I): CA 61.756 61.756 63.232 -1.476 RESID 5 (I): CB 39.106 39.106 36.836 2.271 RESID 5 (I): H 7.810 7.810 8.706 -0.896 RESID 6 (G): CA 45.693 45.693 45.153 0.540 RESID 6 (G): H 8.225 8.225 8.221 0.004 RESID 7 (G): CA 45.509 45.509 45.323 0.186 RESID 7 (G): H 8.072 8.072 8.467 -0.395 RESID 8 (L): HA 4.495 4.495 4.682 -0.187 RESID 8 (L): CA 55.551 55.551 55.027 0.524 RESID 8 (L): CB 43.092 43.092 42.677 0.415 RESID 8 (L): H 7.830 7.830 8.093 -0.263 RESID 9 (T): HA 4.407 4.407 4.438 -0.031 RESID 9 (T): CA 61.813 61.813 61.785 0.028 RESID 9 (T): CB 70.065 70.065 68.851 1.214 RESID 9 (T): H 7.950 7.950 7.588 0.362 RESID 10 (I): HA 4.604 4.604 4.393 0.211 RESID 10 (I): CA 58.727 58.727 59.205 -0.478 RESID 10 (I): CB 39.166 39.166 39.046 0.120 RESID 10 (I): H 7.704 7.704 8.046 -0.342 RESID 11 (P): HA 4.699 4.699 4.785 -0.086 RESID 11 (P): CA 62.539 62.539 61.211 1.328 RESID 11 (P): CB 31.419 31.419 31.610 -0.191 RESID 12 (P): HA 4.397 4.397 4.303 0.094 RESID 12 (P): CA 65.575 65.575 64.757 0.818 RESID 12 (P): CB 31.651 31.651 31.880 -0.229 RESID 13 (V): HA 3.906 3.906 3.815 0.091 RESID 13 (V): CA 65.526 65.526 65.969 -0.443 RESID 13 (V): CB 32.068 32.068 30.867 1.201 RESID 13 (V): H 7.170 7.170 8.111 -0.941 RESID 14 (V): HA 3.666 3.666 3.704 -0.038 RESID 14 (V): CA 66.608 66.608 66.222 0.386 RESID 14 (V): CB 32.094 32.094 30.981 1.113 RESID 14 (V): H 7.270 7.270 7.986 -0.716 RESID 15 (A): HA 4.014 4.014 4.073 -0.059 RESID 15 (A): CA 54.676 54.676 55.192 -0.516 RESID 15 (A): CB 17.857 17.857 18.273 -0.416 RESID 15 (A): H 7.538 7.538 7.473 0.065 RESID 16 (L): HA 4.159 4.159 4.138 0.021 RESID 16 (L): CA 58.556 58.556 57.654 0.902 RESID 16 (L): CB 42.076 42.076 40.812 1.264 RESID 16 (L): H 7.857 7.857 8.361 -0.504 RESID 17 (V): HA 3.629 3.629 3.714 -0.085 RESID 17 (V): CA 67.732 67.732 66.803 0.929 RESID 17 (V): CB 32.060 32.060 31.121 0.939 RESID 17 (V): H 8.136 8.136 8.262 -0.126 RESID 18 (V): HA 3.645 3.645 3.696 -0.051 RESID 18 (V): CA 67.868 67.868 66.955 0.913 RESID 18 (V): CB 32.143 32.143 31.688 0.455 RESID 18 (V): H 8.535 8.535 7.469 1.066 RESID 19 (M): HA 4.359 4.359 4.036 0.323 RESID 19 (M): CA 59.102 59.102 59.842 -0.740 RESID 19 (M): CB 32.616 32.616 32.353 0.263 RESID 19 (M): H 8.788 8.788 8.729 0.059 RESID 20 (S): HA 4.359 4.359 4.242 0.117 RESID 20 (S): CA 62.184 62.184 62.105 0.079 RESID 20 (S): CB 63.202 63.202 63.166 0.036 RESID 20 (S): H 8.348 8.348 8.510 -0.162 RESID 21 (R): HA 4.277 4.277 4.232 0.045 RESID 21 (R): CA 58.972 58.972 59.250 -0.278 RESID 21 (R): CB 30.267 30.267 30.075 0.192 RESID 21 (R): H 8.134 8.134 7.690 0.444 RESID 22 (F): HA 4.560 4.560 4.357 0.203 RESID 22 (F): CA 61.080 61.080 61.882 -0.802 RESID 22 (F): CB 39.364 39.364 38.962 0.401 RESID 22 (F): H 8.414 8.414 8.286 0.128 RESID 23 (G): CA 47.190 47.190 47.394 -0.204 RESID 23 (G): H 8.452 8.452 8.392 0.060 RESID 24 (F): HA 4.341 4.341 4.276 0.065 RESID 24 (F): CA 61.428 61.428 61.220 0.208 RESID 24 (F): CB 39.448 39.448 39.519 -0.071 RESID 24 (F): H 8.065 8.065 7.740 0.325 RESID 25 (F): HA 4.234 4.234 4.065 0.169 RESID 25 (F): CA 61.230 61.230 61.677 -0.447 RESID 25 (F): CB 38.920 38.920 38.427 0.493 RESID 25 (F): H 8.097 8.097 8.925 -0.828 RESID 26 (A): HA 4.018 4.018 3.932 0.086 RESID 26 (A): CA 55.800 55.800 54.768 1.032 RESID 26 (A): CB 17.992 17.992 18.304 -0.312 RESID 26 (A): H 8.340 8.340 8.106 0.234 RESID 27 (H): HA 4.472 4.472 4.740 -0.268 RESID 27 (H): CA 57.355 57.355 56.011 1.344 RESID 27 (H): CB 28.320 28.320 30.113 -1.793 RESID 27 (H): H 7.743 7.743 8.054 -0.311 RESID 28 (L): HA 4.285 4.285 4.439 -0.154 RESID 28 (L): CA 55.890 55.890 55.664 0.226 RESID 28 (L): CB 43.092 43.092 44.806 -1.714 RESID 28 (L): H 7.749 7.749 7.717 0.032 RESID 29 (L): HA 4.513 4.513 4.348 0.165 RESID 29 (L): CA 54.236 54.236 54.760 -0.524 RESID 29 (L): CB 41.844 41.844 41.163 0.681 RESID 29 (L): H 7.406 7.406 7.824 -0.418 RESID 30 (P): HA 4.447 4.447 4.631 -0.184 RESID 30 (P): CA 63.810 63.810 62.942 0.868 RESID 30 (P): CB 31.840 31.840 31.504 0.336 N HA C CA CB H RESID 3 (E): ----- -0.107 ----- 0.466 -0.218 -0.464 RESID 4 (I): ----- 0.607 ----- -0.337 3.994 0.364 RESID 5 (I): ----- 0.595 ----- -1.476 2.271 -0.896 RESID 6 (G): ----- ----- ----- 0.540 ----- 0.004 RESID 7 (G): ----- ----- ----- 0.186 ----- -0.395 RESID 8 (L): ----- -0.187 ----- 0.524 0.415 -0.263 RESID 9 (T): ----- -0.031 ----- 0.028 1.214 0.362 RESID 10 (I): ----- 0.211 ----- -0.478 0.120 -0.342 RESID 11 (P): ----- -0.086 ----- 1.328 -0.191 ----- RESID 12 (P): ----- 0.094 ----- 0.818 -0.229 ----- RESID 13 (V): ----- 0.091 ----- -0.443 1.201 -0.941 RESID 14 (V): ----- -0.038 ----- 0.386 1.113 -0.716 RESID 15 (A): ----- -0.059 ----- -0.516 -0.416 0.065 RESID 16 (L): ----- 0.021 ----- 0.902 1.264 -0.504 RESID 17 (V): ----- -0.085 ----- 0.929 0.939 -0.126 RESID 18 (V): ----- -0.051 ----- 0.913 0.455 1.066 RESID 19 (M): ----- 0.323 ----- -0.740 0.263 0.059 RESID 20 (S): ----- 0.117 ----- 0.079 0.036 -0.162 RESID 21 (R): ----- 0.045 ----- -0.278 0.192 0.444 RESID 22 (F): ----- 0.203 ----- -0.802 0.401 0.128 RESID 23 (G): ----- ----- ----- -0.204 ----- 0.060 RESID 24 (F): ----- 0.065 ----- 0.208 -0.071 0.325 RESID 25 (F): ----- 0.169 ----- -0.447 0.493 -0.828 RESID 26 (A): ----- 0.086 ----- 1.032 -0.312 0.234 RESID 27 (H): ----- -0.268 ----- 1.344 -1.793 -0.311 RESID 28 (L): ----- -0.154 ----- 0.226 -1.714 0.032 RESID 29 (L): ----- 0.165 ----- -0.524 0.681 -0.418 RESID 30 (P): ----- -0.184 ----- 0.868 0.336 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 32 Average Difference: -0.084 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.725 ppm Count: 29 Average Difference: -0.188 +/- 0.713 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 26 Average Difference: -0.377 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 26 Average Difference: 0.107 +/- 0.478 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.336 0.079 RESID 2 (T): CA 62.574 62.574 62.580 -0.006 RESID 2 (T): CB 70.078 70.078 68.797 1.281 RESID 2 (T): H 8.563 8.563 8.281 0.282 RESID 3 (E): HA 4.482 4.482 4.437 0.045 RESID 3 (E): CA 56.132 56.132 55.750 0.382 RESID 3 (E): CB 29.284 29.284 29.055 0.229 RESID 3 (E): H 8.275 8.275 8.533 -0.258 RESID 4 (I): HA 4.211 4.211 3.998 0.213 RESID 4 (I): CA 61.753 61.753 63.231 -1.478 RESID 4 (I): CB 39.574 39.574 39.057 0.517 RESID 4 (I): H 8.003 8.003 7.804 0.199 RESID 5 (I): HA 4.214 4.214 4.526 -0.312 RESID 5 (I): CA 61.756 61.756 60.609 1.147 RESID 5 (I): CB 39.106 39.106 37.558 1.548 RESID 5 (I): H 7.810 7.810 8.069 -0.259 RESID 6 (G): CA 45.693 45.693 45.691 0.001 RESID 6 (G): H 8.225 8.225 8.116 0.109 RESID 7 (G): CA 45.509 45.509 45.794 -0.285 RESID 7 (G): H 8.072 8.072 8.281 -0.209 RESID 8 (L): HA 4.495 4.495 4.624 -0.129 RESID 8 (L): CA 55.551 55.551 55.106 0.445 RESID 8 (L): CB 43.092 43.092 43.072 0.020 RESID 8 (L): H 7.830 7.830 7.837 -0.007 RESID 9 (T): HA 4.407 4.407 4.483 -0.076 RESID 9 (T): CA 61.813 61.813 61.706 0.107 RESID 9 (T): CB 70.065 70.065 69.394 0.671 RESID 9 (T): H 7.950 7.950 7.674 0.276 RESID 10 (I): HA 4.604 4.604 4.660 -0.057 RESID 10 (I): CA 58.727 58.727 58.584 0.143 RESID 10 (I): CB 39.166 39.166 37.825 1.341 RESID 10 (I): H 7.704 7.704 8.163 -0.459 RESID 11 (P): HA 4.699 4.699 4.906 -0.207 RESID 11 (P): CA 62.539 62.539 61.516 1.023 RESID 11 (P): CB 31.419 31.419 32.416 -0.997 RESID 12 (P): HA 4.397 4.397 4.424 -0.027 RESID 12 (P): CA 65.575 65.575 64.619 0.956 RESID 12 (P): CB 31.651 31.651 31.905 -0.254 RESID 13 (V): HA 3.906 3.906 3.833 0.073 RESID 13 (V): CA 65.526 65.526 65.559 -0.033 RESID 13 (V): CB 32.068 32.068 31.323 0.745 RESID 13 (V): H 7.170 7.170 7.967 -0.797 RESID 14 (V): HA 3.666 3.666 3.961 -0.295 RESID 14 (V): CA 66.608 66.608 65.384 1.224 RESID 14 (V): CB 32.094 32.094 30.331 1.763 RESID 14 (V): H 7.270 7.270 7.832 -0.562 RESID 15 (A): HA 4.014 4.014 4.056 -0.042 RESID 15 (A): CA 54.676 54.676 55.043 -0.367 RESID 15 (A): CB 17.857 17.857 18.286 -0.429 RESID 15 (A): H 7.538 7.538 7.482 0.056 RESID 16 (L): HA 4.159 4.159 4.066 0.093 RESID 16 (L): CA 58.556 58.556 58.098 0.458 RESID 16 (L): CB 42.076 42.076 42.281 -0.205 RESID 16 (L): H 7.857 7.857 8.080 -0.223 RESID 17 (V): HA 3.629 3.629 3.620 0.009 RESID 17 (V): CA 67.732 67.732 66.935 0.797 RESID 17 (V): CB 32.060 32.060 31.648 0.412 RESID 17 (V): H 8.136 8.136 7.565 0.571 RESID 18 (V): HA 3.645 3.645 3.685 -0.040 RESID 18 (V): CA 67.868 67.868 66.675 1.193 RESID 18 (V): CB 32.143 32.143 31.363 0.780 RESID 18 (V): H 8.535 8.535 7.690 0.845 RESID 19 (M): HA 4.359 4.359 4.091 0.268 RESID 19 (M): CA 59.102 59.102 59.354 -0.252 RESID 19 (M): CB 32.616 32.616 32.508 0.108 RESID 19 (M): H 8.788 8.788 8.000 0.788 RESID 20 (S): HA 4.359 4.359 4.227 0.132 RESID 20 (S): CA 62.184 62.184 62.080 0.104 RESID 20 (S): CB 63.202 63.202 63.034 0.168 RESID 20 (S): H 8.348 8.348 8.099 0.249 RESID 21 (R): HA 4.277 4.277 4.195 0.082 RESID 21 (R): CA 58.972 58.972 59.301 -0.329 RESID 21 (R): CB 30.267 30.267 29.993 0.274 RESID 21 (R): H 8.134 8.134 7.777 0.357 RESID 22 (F): HA 4.560 4.560 4.277 0.283 RESID 22 (F): CA 61.080 61.080 61.627 -0.547 RESID 22 (F): CB 39.364 39.364 38.984 0.380 RESID 22 (F): H 8.414 8.414 8.160 0.254 RESID 23 (G): CA 47.190 47.190 47.127 0.063 RESID 23 (G): H 8.452 8.452 8.249 0.203 RESID 24 (F): HA 4.341 4.341 4.221 0.120 RESID 24 (F): CA 61.428 61.428 61.889 -0.461 RESID 24 (F): CB 39.448 39.448 39.197 0.251 RESID 24 (F): H 8.065 8.065 7.730 0.335 RESID 25 (F): HA 4.234 4.234 4.192 0.042 RESID 25 (F): CA 61.230 61.230 60.853 0.377 RESID 25 (F): CB 38.920 38.920 39.544 -0.624 RESID 25 (F): H 8.097 8.097 7.973 0.124 RESID 26 (A): HA 4.018 4.018 4.064 -0.046 RESID 26 (A): CA 55.800 55.800 54.417 1.383 RESID 26 (A): CB 17.992 17.992 18.572 -0.580 RESID 26 (A): H 8.340 8.340 7.577 0.763 RESID 27 (H): HA 4.472 4.472 4.646 -0.174 RESID 27 (H): CA 57.355 57.355 55.899 1.456 RESID 27 (H): CB 28.320 28.320 28.834 -0.514 RESID 27 (H): H 7.743 7.743 7.953 -0.210 RESID 28 (L): HA 4.285 4.285 4.375 -0.090 RESID 28 (L): CA 55.890 55.890 54.462 1.428 RESID 28 (L): CB 43.092 43.092 43.477 -0.385 RESID 28 (L): H 7.749 7.749 7.354 0.395 RESID 29 (L): HA 4.513 4.513 4.107 0.406 RESID 29 (L): CA 54.236 54.236 54.485 -0.249 RESID 29 (L): CB 41.844 41.844 42.196 -0.352 RESID 29 (L): H 7.406 7.406 8.242 -0.836 RESID 30 (P): HA 4.447 4.447 4.540 -0.093 RESID 30 (P): CA 63.810 63.810 63.154 0.656 RESID 30 (P): CB 31.840 31.840 30.768 1.071 N HA C CA CB H RESID 3 (E): ----- 0.045 ----- 0.382 0.229 -0.258 RESID 4 (I): ----- 0.213 ----- -1.478 0.517 0.199 RESID 5 (I): ----- -0.312 ----- 1.147 1.548 -0.259 RESID 6 (G): ----- ----- ----- 0.001 ----- 0.109 RESID 7 (G): ----- ----- ----- -0.285 ----- -0.209 RESID 8 (L): ----- -0.129 ----- 0.445 0.020 -0.007 RESID 9 (T): ----- -0.076 ----- 0.107 0.671 0.276 RESID 10 (I): ----- -0.057 ----- 0.143 1.341 -0.459 RESID 11 (P): ----- -0.207 ----- 1.023 -0.997 ----- RESID 12 (P): ----- -0.027 ----- 0.956 -0.254 ----- RESID 13 (V): ----- 0.073 ----- -0.033 0.745 -0.797 RESID 14 (V): ----- -0.295 ----- 1.224 1.763 -0.562 RESID 15 (A): ----- -0.042 ----- -0.367 -0.429 0.056 RESID 16 (L): ----- 0.093 ----- 0.458 -0.205 -0.223 RESID 17 (V): ----- 0.009 ----- 0.797 0.412 0.571 RESID 18 (V): ----- -0.040 ----- 1.193 0.780 0.845 RESID 19 (M): ----- 0.268 ----- -0.252 0.108 0.788 RESID 20 (S): ----- 0.132 ----- 0.104 0.168 0.249 RESID 21 (R): ----- 0.082 ----- -0.329 0.274 0.357 RESID 22 (F): ----- 0.283 ----- -0.547 0.380 0.254 RESID 23 (G): ----- ----- ----- 0.063 ----- 0.203 RESID 24 (F): ----- 0.120 ----- -0.461 0.251 0.335 RESID 25 (F): ----- 0.042 ----- 0.377 -0.624 0.124 RESID 26 (A): ----- -0.046 ----- 1.383 -0.580 0.763 RESID 27 (H): ----- -0.174 ----- 1.456 -0.514 -0.210 RESID 28 (L): ----- -0.090 ----- 1.428 -0.385 0.395 RESID 29 (L): ----- 0.406 ----- -0.249 -0.352 -0.836 RESID 30 (P): ----- -0.093 ----- 0.656 1.071 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 32 Average Difference: -0.028 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.771 ppm Count: 29 Average Difference: -0.322 +/- 0.713 ppm DATA CS_STAT_INFO CB RMS: 0.761 ppm Count: 26 Average Difference: -0.278 +/- 0.723 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 26 Average Difference: -0.076 +/- 0.448 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.623 -0.208 RESID 2 (T): CA 62.574 62.574 61.545 1.029 RESID 2 (T): CB 70.078 70.078 70.403 -0.325 RESID 2 (T): H 8.563 8.563 8.121 0.442 RESID 3 (E): HA 4.482 4.482 4.093 0.389 RESID 3 (E): CA 56.132 56.132 56.693 -0.561 RESID 3 (E): CB 29.284 29.284 29.432 -0.148 RESID 3 (E): H 8.275 8.275 8.629 -0.354 RESID 4 (I): HA 4.211 4.211 4.205 0.006 RESID 4 (I): CA 61.753 61.753 62.305 -0.552 RESID 4 (I): CB 39.574 39.574 38.898 0.676 RESID 4 (I): H 8.003 8.003 8.317 -0.314 RESID 5 (I): HA 4.214 4.214 4.400 -0.186 RESID 5 (I): CA 61.756 61.756 60.350 1.406 RESID 5 (I): CB 39.106 39.106 39.958 -0.852 RESID 5 (I): H 7.810 7.810 7.832 -0.022 RESID 6 (G): CA 45.693 45.693 44.722 0.971 RESID 6 (G): H 8.225 8.225 8.834 -0.609 RESID 7 (G): CA 45.509 45.509 44.799 0.710 RESID 7 (G): H 8.072 8.072 8.212 -0.140 RESID 8 (L): HA 4.495 4.495 4.056 0.439 RESID 8 (L): CA 55.551 55.551 55.161 0.390 RESID 8 (L): CB 43.092 43.092 40.876 2.216 RESID 8 (L): H 7.830 7.830 7.944 -0.114 RESID 9 (T): HA 4.407 4.407 4.350 0.057 RESID 9 (T): CA 61.813 61.813 61.515 0.298 RESID 9 (T): CB 70.065 70.065 67.383 2.682 RESID 9 (T): H 7.950 7.950 8.211 -0.261 RESID 10 (I): HA 4.604 4.604 4.397 0.207 RESID 10 (I): CA 58.727 58.727 58.609 0.118 RESID 10 (I): CB 39.166 39.166 37.580 1.586 RESID 10 (I): H 7.704 7.704 7.533 0.171 RESID 11 (P): HA 4.699 4.699 4.676 0.023 RESID 11 (P): CA 62.539 62.539 61.372 1.167 RESID 11 (P): CB 31.419 31.419 31.339 0.080 RESID 12 (P): HA 4.397 4.397 4.343 0.054 RESID 12 (P): CA 65.575 65.575 64.535 1.040 RESID 12 (P): CB 31.651 31.651 31.594 0.057 RESID 13 (V): HA 3.906 3.906 3.777 0.129 RESID 13 (V): CA 65.526 65.526 65.652 -0.126 RESID 13 (V): CB 32.068 32.068 31.078 0.990 RESID 13 (V): H 7.170 7.170 8.207 -1.037 RESID 14 (V): HA 3.666 3.666 3.618 0.048 RESID 14 (V): CA 66.608 66.608 67.155 -0.547 RESID 14 (V): CB 32.094 32.094 31.137 0.957 RESID 14 (V): H 7.270 7.270 7.435 -0.165 RESID 15 (A): HA 4.014 4.014 4.128 -0.114 RESID 15 (A): CA 54.676 54.676 54.886 -0.210 RESID 15 (A): CB 17.857 17.857 18.130 -0.273 RESID 15 (A): H 7.538 7.538 7.430 0.108 RESID 16 (L): HA 4.159 4.159 4.041 0.118 RESID 16 (L): CA 58.556 58.556 57.860 0.696 RESID 16 (L): CB 42.076 42.076 42.309 -0.233 RESID 16 (L): H 7.857 7.857 7.645 0.212 RESID 17 (V): HA 3.629 3.629 3.725 -0.096 RESID 17 (V): CA 67.732 67.732 66.619 1.113 RESID 17 (V): CB 32.060 32.060 31.781 0.279 RESID 17 (V): H 8.136 8.136 8.242 -0.106 RESID 18 (V): HA 3.645 3.645 3.779 -0.134 RESID 18 (V): CA 67.868 67.868 66.214 1.654 RESID 18 (V): CB 32.143 32.143 31.269 0.874 RESID 18 (V): H 8.535 8.535 7.563 0.972 RESID 19 (M): HA 4.359 4.359 4.147 0.212 RESID 19 (M): CA 59.102 59.102 59.414 -0.312 RESID 19 (M): CB 32.616 32.616 32.536 0.080 RESID 19 (M): H 8.788 8.788 7.880 0.908 RESID 20 (S): HA 4.359 4.359 4.171 0.188 RESID 20 (S): CA 62.184 62.184 61.730 0.454 RESID 20 (S): CB 63.202 63.202 63.179 0.023 RESID 20 (S): H 8.348 8.348 8.287 0.061 RESID 21 (R): HA 4.277 4.277 4.366 -0.089 RESID 21 (R): CA 58.972 58.972 58.647 0.326 RESID 21 (R): CB 30.267 30.267 29.213 1.054 RESID 21 (R): H 8.134 8.134 7.810 0.324 RESID 22 (F): HA 4.560 4.560 4.417 0.143 RESID 22 (F): CA 61.080 61.080 61.842 -0.762 RESID 22 (F): CB 39.364 39.364 39.139 0.225 RESID 22 (F): H 8.414 8.414 7.854 0.560 RESID 23 (G): CA 47.190 47.190 47.195 -0.005 RESID 23 (G): H 8.452 8.452 8.082 0.370 RESID 24 (F): HA 4.341 4.341 4.256 0.085 RESID 24 (F): CA 61.428 61.428 61.680 -0.252 RESID 24 (F): CB 39.448 39.448 39.042 0.406 RESID 24 (F): H 8.065 8.065 8.044 0.021 RESID 25 (F): HA 4.234 4.234 4.234 -0.000 RESID 25 (F): CA 61.230 61.230 60.694 0.536 RESID 25 (F): CB 38.920 38.920 39.151 -0.231 RESID 25 (F): H 8.097 8.097 7.992 0.105 RESID 26 (A): HA 4.018 4.018 4.055 -0.037 RESID 26 (A): CA 55.800 55.800 54.806 0.994 RESID 26 (A): CB 17.992 17.992 18.348 -0.356 RESID 26 (A): H 8.340 8.340 7.795 0.545 RESID 27 (H): HA 4.472 4.472 4.664 -0.192 RESID 27 (H): CA 57.355 57.355 56.050 1.305 RESID 27 (H): CB 28.320 28.320 30.301 -1.981 RESID 27 (H): H 7.743 7.743 7.800 -0.057 RESID 28 (L): HA 4.285 4.285 4.415 -0.130 RESID 28 (L): CA 55.890 55.890 55.139 0.751 RESID 28 (L): CB 43.092 43.092 43.039 0.053 RESID 28 (L): H 7.749 7.749 7.248 0.501 RESID 29 (L): HA 4.513 4.513 4.020 0.493 RESID 29 (L): CA 54.236 54.236 51.801 2.435 RESID 29 (L): CB 41.844 41.844 41.230 0.614 RESID 29 (L): H 7.406 7.406 7.588 -0.182 RESID 30 (P): HA 4.447 4.447 4.579 -0.132 RESID 30 (P): CA 63.810 63.810 63.144 0.666 RESID 30 (P): CB 31.840 31.840 30.516 1.324 N HA C CA CB H RESID 3 (E): ----- 0.389 ----- -0.561 -0.148 -0.354 RESID 4 (I): ----- 0.006 ----- -0.552 0.676 -0.314 RESID 5 (I): ----- -0.186 ----- 1.406 -0.852 -0.022 RESID 6 (G): ----- ----- ----- 0.971 ----- -0.609 RESID 7 (G): ----- ----- ----- 0.710 ----- -0.140 RESID 8 (L): ----- 0.439 ----- 0.390 2.216 -0.114 RESID 9 (T): ----- 0.057 ----- 0.298 2.682 -0.261 RESID 10 (I): ----- 0.207 ----- 0.118 1.586 0.171 RESID 11 (P): ----- 0.023 ----- 1.167 0.080 ----- RESID 12 (P): ----- 0.054 ----- 1.040 0.057 ----- RESID 13 (V): ----- 0.129 ----- -0.126 0.990 -1.037 RESID 14 (V): ----- 0.048 ----- -0.547 0.957 -0.165 RESID 15 (A): ----- -0.114 ----- -0.210 -0.273 0.108 RESID 16 (L): ----- 0.118 ----- 0.696 -0.233 0.212 RESID 17 (V): ----- -0.096 ----- 1.113 0.279 -0.106 RESID 18 (V): ----- -0.134 ----- 1.654 0.874 0.972 RESID 19 (M): ----- 0.212 ----- -0.312 0.080 0.908 RESID 20 (S): ----- 0.188 ----- 0.454 0.023 0.061 RESID 21 (R): ----- -0.089 ----- 0.326 1.054 0.324 RESID 22 (F): ----- 0.143 ----- -0.762 0.225 0.560 RESID 23 (G): ----- ----- ----- -0.005 ----- 0.370 RESID 24 (F): ----- 0.085 ----- -0.252 0.406 0.021 RESID 25 (F): ----- -0.000 ----- 0.536 -0.231 0.105 RESID 26 (A): ----- -0.037 ----- 0.994 -0.356 0.545 RESID 27 (H): ----- -0.192 ----- 1.305 -1.981 -0.057 RESID 28 (L): ----- -0.130 ----- 0.751 0.053 0.501 RESID 29 (L): ----- 0.493 ----- 2.435 0.614 -0.182 RESID 30 (P): ----- -0.132 ----- 0.666 1.324 ----- 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: 32 Average Difference: -0.091 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 29 Average Difference: -0.508 +/- 0.758 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 26 Average Difference: -0.376 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 26 Average Difference: -0.075 +/- 0.441 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.425 -0.010 RESID 2 (T): CA 62.574 62.574 62.194 0.380 RESID 2 (T): CB 70.078 70.078 70.096 -0.018 RESID 2 (T): H 8.563 8.563 8.209 0.354 RESID 3 (E): HA 4.482 4.482 4.429 0.053 RESID 3 (E): CA 56.132 56.132 56.974 -0.842 RESID 3 (E): CB 29.284 29.284 30.331 -1.047 RESID 3 (E): H 8.275 8.275 8.667 -0.392 RESID 4 (I): HA 4.211 4.211 4.250 -0.039 RESID 4 (I): CA 61.753 61.753 61.439 0.314 RESID 4 (I): CB 39.574 39.574 38.829 0.745 RESID 4 (I): H 8.003 8.003 8.126 -0.123 RESID 5 (I): HA 4.214 4.214 4.699 -0.485 RESID 5 (I): CA 61.756 61.756 59.969 1.787 RESID 5 (I): CB 39.106 39.106 39.661 -0.555 RESID 5 (I): H 7.810 7.810 7.882 -0.072 RESID 6 (G): CA 45.693 45.693 44.670 1.023 RESID 6 (G): H 8.225 8.225 8.261 -0.036 RESID 7 (G): CA 45.509 45.509 45.386 0.123 RESID 7 (G): H 8.072 8.072 8.292 -0.220 RESID 8 (L): HA 4.495 4.495 4.816 -0.321 RESID 8 (L): CA 55.551 55.551 54.560 0.991 RESID 8 (L): CB 43.092 43.092 42.773 0.319 RESID 8 (L): H 7.830 7.830 8.035 -0.205 RESID 9 (T): HA 4.407 4.407 4.237 0.170 RESID 9 (T): CA 61.813 61.813 63.684 -1.871 RESID 9 (T): CB 70.065 70.065 69.147 0.918 RESID 9 (T): H 7.950 7.950 8.161 -0.211 RESID 10 (I): HA 4.604 4.604 4.493 0.111 RESID 10 (I): CA 58.727 58.727 58.008 0.719 RESID 10 (I): CB 39.166 39.166 41.299 -2.133 RESID 10 (I): H 7.704 7.704 7.318 0.386 RESID 11 (P): HA 4.699 4.699 4.851 -0.152 RESID 11 (P): CA 62.539 62.539 61.056 1.483 RESID 11 (P): CB 31.419 31.419 31.045 0.374 RESID 12 (P): HA 4.397 4.397 4.389 0.008 RESID 12 (P): CA 65.575 65.575 65.001 0.574 RESID 12 (P): CB 31.651 31.651 31.779 -0.128 RESID 13 (V): HA 3.906 3.906 3.798 0.108 RESID 13 (V): CA 65.526 65.526 65.638 -0.112 RESID 13 (V): CB 32.068 32.068 30.800 1.268 RESID 13 (V): H 7.170 7.170 7.960 -0.790 RESID 14 (V): HA 3.666 3.666 3.672 -0.006 RESID 14 (V): CA 66.608 66.608 66.294 0.314 RESID 14 (V): CB 32.094 32.094 31.201 0.893 RESID 14 (V): H 7.270 7.270 7.927 -0.657 RESID 15 (A): HA 4.014 4.014 4.074 -0.060 RESID 15 (A): CA 54.676 54.676 55.106 -0.430 RESID 15 (A): CB 17.857 17.857 18.310 -0.453 RESID 15 (A): H 7.538 7.538 7.430 0.108 RESID 16 (L): HA 4.159 4.159 4.070 0.089 RESID 16 (L): CA 58.556 58.556 58.070 0.486 RESID 16 (L): CB 42.076 42.076 42.123 -0.047 RESID 16 (L): H 7.857 7.857 7.697 0.160 RESID 17 (V): HA 3.629 3.629 3.667 -0.038 RESID 17 (V): CA 67.732 67.732 66.320 1.411 RESID 17 (V): CB 32.060 32.060 31.213 0.847 RESID 17 (V): H 8.136 8.136 7.944 0.192 RESID 18 (V): HA 3.645 3.645 3.684 -0.039 RESID 18 (V): CA 67.868 67.868 66.656 1.212 RESID 18 (V): CB 32.143 32.143 31.499 0.644 RESID 18 (V): H 8.535 8.535 7.768 0.767 RESID 19 (M): HA 4.359 4.359 4.177 0.182 RESID 19 (M): CA 59.102 59.102 59.321 -0.219 RESID 19 (M): CB 32.616 32.616 32.582 0.034 RESID 19 (M): H 8.788 8.788 7.776 1.012 RESID 20 (S): HA 4.359 4.359 4.576 -0.217 RESID 20 (S): CA 62.184 62.184 60.028 2.156 RESID 20 (S): CB 63.202 63.202 63.124 0.078 RESID 20 (S): H 8.348 8.348 7.821 0.527 RESID 21 (R): HA 4.277 4.277 4.418 -0.141 RESID 21 (R): CA 58.972 58.972 57.810 1.162 RESID 21 (R): CB 30.267 30.267 30.994 -0.727 RESID 21 (R): H 8.134 8.134 7.515 0.619 RESID 22 (F): HA 4.560 4.560 4.597 -0.037 RESID 22 (F): CA 61.080 61.080 61.081 -0.001 RESID 22 (F): CB 39.364 39.364 39.831 -0.467 RESID 22 (F): H 8.414 8.414 8.680 -0.266 RESID 23 (G): CA 47.190 47.190 47.535 -0.345 RESID 23 (G): H 8.452 8.452 7.981 0.471 RESID 24 (F): HA 4.341 4.341 4.295 0.046 RESID 24 (F): CA 61.428 61.428 61.325 0.103 RESID 24 (F): CB 39.448 39.448 39.309 0.139 RESID 24 (F): H 8.065 8.065 7.968 0.097 RESID 25 (F): HA 4.234 4.234 4.078 0.156 RESID 25 (F): CA 61.230 61.230 61.068 0.162 RESID 25 (F): CB 38.920 38.920 38.788 0.132 RESID 25 (F): H 8.097 8.097 7.841 0.256 RESID 26 (A): HA 4.018 4.018 3.940 0.078 RESID 26 (A): CA 55.800 55.800 54.763 1.037 RESID 26 (A): CB 17.992 17.992 18.046 -0.054 RESID 26 (A): H 8.340 8.340 8.195 0.145 RESID 27 (H): HA 4.472 4.472 4.439 0.033 RESID 27 (H): CA 57.355 57.355 57.583 -0.228 RESID 27 (H): CB 28.320 28.320 30.876 -2.556 RESID 27 (H): H 7.743 7.743 7.572 0.171 RESID 28 (L): HA 4.285 4.285 3.991 0.294 RESID 28 (L): CA 55.890 55.890 56.026 -0.136 RESID 28 (L): CB 43.092 43.092 42.265 0.827 RESID 28 (L): H 7.749 7.749 8.102 -0.353 RESID 29 (L): HA 4.513 4.513 3.113 1.400 RESID 29 (L): CA 54.236 54.236 54.891 -0.655 RESID 29 (L): CB 41.844 41.844 41.131 0.713 RESID 29 (L): H 7.406 7.406 7.342 0.064 RESID 30 (P): HA 4.447 4.447 4.810 -0.363 RESID 30 (P): CA 63.810 63.810 62.995 0.815 RESID 30 (P): CB 31.840 31.840 32.831 -0.991 N HA C CA CB H RESID 3 (E): ----- 0.053 ----- -0.842 -1.047 -0.392 RESID 4 (I): ----- -0.039 ----- 0.314 0.745 -0.123 RESID 5 (I): ----- -0.485 ----- 1.787 -0.555 -0.072 RESID 6 (G): ----- ----- ----- 1.023 ----- -0.036 RESID 7 (G): ----- ----- ----- 0.123 ----- -0.220 RESID 8 (L): ----- -0.321 ----- 0.991 0.319 -0.205 RESID 9 (T): ----- 0.170 ----- -1.871 0.918 -0.211 RESID 10 (I): ----- 0.111 ----- 0.719 -2.133 0.386 RESID 11 (P): ----- -0.152 ----- 1.483 0.374 ----- RESID 12 (P): ----- 0.008 ----- 0.574 -0.128 ----- RESID 13 (V): ----- 0.108 ----- -0.112 1.268 -0.790 RESID 14 (V): ----- -0.006 ----- 0.314 0.893 -0.657 RESID 15 (A): ----- -0.060 ----- -0.430 -0.453 0.108 RESID 16 (L): ----- 0.089 ----- 0.486 -0.047 0.160 RESID 17 (V): ----- -0.038 ----- 1.411 0.847 0.192 RESID 18 (V): ----- -0.039 ----- 1.212 0.644 0.767 RESID 19 (M): ----- 0.182 ----- -0.219 0.034 1.012 RESID 20 (S): ----- -0.217 ----- 2.156 0.078 0.527 RESID 21 (R): ----- -0.141 ----- 1.162 -0.727 0.619 RESID 22 (F): ----- -0.037 ----- -0.001 -0.467 -0.266 RESID 23 (G): ----- ----- ----- -0.345 ----- 0.471 RESID 24 (F): ----- 0.046 ----- 0.103 0.139 0.097 RESID 25 (F): ----- 0.156 ----- 0.162 0.132 0.256 RESID 26 (A): ----- 0.078 ----- 1.037 -0.054 0.145 RESID 27 (H): ----- 0.033 ----- -0.228 -2.556 0.171 RESID 28 (L): ----- 0.294 ----- -0.136 0.827 -0.353 RESID 29 (L): ----- 1.400 ----- -0.655 0.713 0.064 RESID 30 (P): ----- -0.363 ----- 0.815 -0.991 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 32 Average Difference: -0.033 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.932 ppm Count: 29 Average Difference: -0.394 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 26 Average Difference: 0.048 +/- 0.912 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 26 Average Difference: -0.077 +/- 0.419 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.463 -0.048 RESID 2 (T): CA 62.574 62.574 62.398 0.176 RESID 2 (T): CB 70.078 70.078 69.890 0.188 RESID 2 (T): H 8.563 8.563 8.298 0.265 RESID 3 (E): HA 4.482 4.482 4.484 -0.002 RESID 3 (E): CA 56.132 56.132 55.890 0.242 RESID 3 (E): CB 29.284 29.284 29.139 0.145 RESID 3 (E): H 8.275 8.275 8.801 -0.526 RESID 4 (I): HA 4.211 4.211 4.135 0.076 RESID 4 (I): CA 61.753 61.753 62.517 -0.764 RESID 4 (I): CB 39.574 39.574 39.092 0.482 RESID 4 (I): H 8.003 8.003 7.681 0.322 RESID 5 (I): HA 4.214 4.214 4.326 -0.112 RESID 5 (I): CA 61.756 61.756 59.837 1.919 RESID 5 (I): CB 39.106 39.106 35.938 3.168 RESID 5 (I): H 7.810 7.810 8.213 -0.403 RESID 6 (G): CA 45.693 45.693 45.466 0.227 RESID 6 (G): H 8.225 8.225 8.254 -0.029 RESID 7 (G): CA 45.509 45.509 45.607 -0.098 RESID 7 (G): H 8.072 8.072 7.998 0.074 RESID 8 (L): HA 4.495 4.495 4.627 -0.132 RESID 8 (L): CA 55.551 55.551 54.523 1.028 RESID 8 (L): CB 43.092 43.092 42.517 0.576 RESID 8 (L): H 7.830 7.830 7.556 0.274 RESID 9 (T): HA 4.407 4.407 4.415 -0.008 RESID 9 (T): CA 61.813 61.813 62.016 -0.203 RESID 9 (T): CB 70.065 70.065 68.810 1.255 RESID 9 (T): H 7.950 7.950 8.119 -0.169 RESID 10 (I): HA 4.604 4.604 4.797 -0.193 RESID 10 (I): CA 58.727 58.727 57.826 0.901 RESID 10 (I): CB 39.166 39.166 39.186 -0.020 RESID 10 (I): H 7.704 7.704 7.783 -0.079 RESID 11 (P): HA 4.699 4.699 4.895 -0.196 RESID 11 (P): CA 62.539 62.539 61.807 0.732 RESID 11 (P): CB 31.419 31.419 32.166 -0.747 RESID 12 (P): HA 4.397 4.397 4.331 0.066 RESID 12 (P): CA 65.575 65.575 65.233 0.342 RESID 12 (P): CB 31.651 31.651 31.589 0.062 RESID 13 (V): HA 3.906 3.906 3.823 0.083 RESID 13 (V): CA 65.526 65.526 65.604 -0.078 RESID 13 (V): CB 32.068 32.068 30.940 1.128 RESID 13 (V): H 7.170 7.170 8.119 -0.949 RESID 14 (V): HA 3.666 3.666 3.844 -0.178 RESID 14 (V): CA 66.608 66.608 65.306 1.302 RESID 14 (V): CB 32.094 32.094 31.145 0.949 RESID 14 (V): H 7.270 7.270 7.744 -0.474 RESID 15 (A): HA 4.014 4.014 4.018 -0.004 RESID 15 (A): CA 54.676 54.676 55.254 -0.578 RESID 15 (A): CB 17.857 17.857 18.218 -0.361 RESID 15 (A): H 7.538 7.538 8.124 -0.586 RESID 16 (L): HA 4.159 4.159 4.026 0.133 RESID 16 (L): CA 58.556 58.556 58.205 0.351 RESID 16 (L): CB 42.076 42.076 42.317 -0.241 RESID 16 (L): H 7.857 7.857 8.234 -0.377 RESID 17 (V): HA 3.629 3.629 3.594 0.035 RESID 17 (V): CA 67.732 67.732 66.451 1.281 RESID 17 (V): CB 32.060 32.060 31.642 0.418 RESID 17 (V): H 8.136 8.136 7.355 0.781 RESID 18 (V): HA 3.645 3.645 3.679 -0.034 RESID 18 (V): CA 67.868 67.868 66.546 1.322 RESID 18 (V): CB 32.143 32.143 31.353 0.790 RESID 18 (V): H 8.535 8.535 7.756 0.779 RESID 19 (M): HA 4.359 4.359 4.161 0.198 RESID 19 (M): CA 59.102 59.102 59.327 -0.225 RESID 19 (M): CB 32.616 32.616 32.358 0.258 RESID 19 (M): H 8.788 8.788 8.171 0.617 RESID 20 (S): HA 4.359 4.359 4.350 0.009 RESID 20 (S): CA 62.184 62.184 61.054 1.130 RESID 20 (S): CB 63.202 63.202 63.312 -0.110 RESID 20 (S): H 8.348 8.348 8.002 0.346 RESID 21 (R): HA 4.277 4.277 4.541 -0.264 RESID 21 (R): CA 58.972 58.972 56.353 2.619 RESID 21 (R): CB 30.267 30.267 30.662 -0.395 RESID 21 (R): H 8.134 8.134 7.609 0.525 RESID 22 (F): HA 4.560 4.560 4.795 -0.235 RESID 22 (F): CA 61.080 61.080 60.086 0.994 RESID 22 (F): CB 39.364 39.364 41.105 -1.741 RESID 22 (F): H 8.414 8.414 7.999 0.415 RESID 23 (G): CA 47.190 47.190 47.394 -0.204 RESID 23 (G): H 8.452 8.452 8.117 0.335 RESID 24 (F): HA 4.341 4.341 4.251 0.090 RESID 24 (F): CA 61.428 61.428 61.559 -0.131 RESID 24 (F): CB 39.448 39.448 39.252 0.196 RESID 24 (F): H 8.065 8.065 8.175 -0.110 RESID 25 (F): HA 4.234 4.234 4.207 0.027 RESID 25 (F): CA 61.230 61.230 60.721 0.508 RESID 25 (F): CB 38.920 38.920 39.139 -0.219 RESID 25 (F): H 8.097 8.097 8.093 0.004 RESID 26 (A): HA 4.018 4.018 3.817 0.201 RESID 26 (A): CA 55.800 55.800 54.066 1.734 RESID 26 (A): CB 17.992 17.992 18.141 -0.149 RESID 26 (A): H 8.340 8.340 7.577 0.763 RESID 27 (H): HA 4.472 4.472 4.644 -0.172 RESID 27 (H): CA 57.355 57.355 55.349 2.006 RESID 27 (H): CB 28.320 28.320 29.492 -1.172 RESID 27 (H): H 7.743 7.743 7.448 0.295 RESID 28 (L): HA 4.285 4.285 4.554 -0.269 RESID 28 (L): CA 55.890 55.890 55.241 0.649 RESID 28 (L): CB 43.092 43.092 44.113 -1.021 RESID 28 (L): H 7.749 7.749 7.673 0.076 RESID 29 (L): HA 4.513 4.513 4.730 -0.217 RESID 29 (L): CA 54.236 54.236 53.637 0.599 RESID 29 (L): CB 41.844 41.844 44.536 -2.692 RESID 29 (L): H 7.406 7.406 7.747 -0.341 RESID 30 (P): HA 4.447 4.447 4.534 -0.087 RESID 30 (P): CA 63.810 63.810 62.522 1.288 RESID 30 (P): CB 31.840 31.840 30.882 0.958 N HA C CA CB H RESID 3 (E): ----- -0.002 ----- 0.242 0.145 -0.526 RESID 4 (I): ----- 0.076 ----- -0.764 0.482 0.322 RESID 5 (I): ----- -0.112 ----- 1.919 3.168 -0.403 RESID 6 (G): ----- ----- ----- 0.227 ----- -0.029 RESID 7 (G): ----- ----- ----- -0.098 ----- 0.074 RESID 8 (L): ----- -0.132 ----- 1.028 0.576 0.274 RESID 9 (T): ----- -0.008 ----- -0.203 1.255 -0.169 RESID 10 (I): ----- -0.193 ----- 0.901 -0.020 -0.079 RESID 11 (P): ----- -0.196 ----- 0.732 -0.747 ----- RESID 12 (P): ----- 0.066 ----- 0.342 0.062 ----- RESID 13 (V): ----- 0.083 ----- -0.078 1.128 -0.949 RESID 14 (V): ----- -0.178 ----- 1.302 0.949 -0.474 RESID 15 (A): ----- -0.004 ----- -0.578 -0.361 -0.586 RESID 16 (L): ----- 0.133 ----- 0.351 -0.241 -0.377 RESID 17 (V): ----- 0.035 ----- 1.281 0.418 0.781 RESID 18 (V): ----- -0.034 ----- 1.322 0.790 0.779 RESID 19 (M): ----- 0.198 ----- -0.225 0.258 0.617 RESID 20 (S): ----- 0.009 ----- 1.130 -0.110 0.346 RESID 21 (R): ----- -0.264 ----- 2.619 -0.395 0.525 RESID 22 (F): ----- -0.235 ----- 0.994 -1.741 0.415 RESID 23 (G): ----- ----- ----- -0.204 ----- 0.335 RESID 24 (F): ----- 0.090 ----- -0.131 0.196 -0.110 RESID 25 (F): ----- 0.027 ----- 0.508 -0.219 0.004 RESID 26 (A): ----- 0.201 ----- 1.734 -0.149 0.763 RESID 27 (H): ----- -0.172 ----- 2.006 -1.172 0.295 RESID 28 (L): ----- -0.269 ----- 0.649 -1.021 0.076 RESID 29 (L): ----- -0.217 ----- 0.599 -2.692 -0.341 RESID 30 (P): ----- -0.087 ----- 1.288 0.958 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 32 Average Difference: -0.023 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 29 Average Difference: -0.658 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 26 Average Difference: -0.066 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 26 Average Difference: -0.070 +/- 0.460 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.625 -0.210 RESID 2 (T): CA 62.574 62.574 62.666 -0.092 RESID 2 (T): CB 70.078 70.078 68.933 1.145 RESID 2 (T): H 8.563 8.563 8.203 0.360 RESID 3 (E): HA 4.482 4.482 4.529 -0.047 RESID 3 (E): CA 56.132 56.132 56.462 -0.330 RESID 3 (E): CB 29.284 29.284 31.302 -2.018 RESID 3 (E): H 8.275 8.275 8.367 -0.092 RESID 4 (I): HA 4.211 4.211 4.613 -0.402 RESID 4 (I): CA 61.753 61.753 60.584 1.169 RESID 4 (I): CB 39.574 39.574 39.437 0.137 RESID 4 (I): H 8.003 8.003 8.047 -0.044 RESID 5 (I): HA 4.214 4.214 4.002 0.212 RESID 5 (I): CA 61.756 61.756 61.288 0.468 RESID 5 (I): CB 39.106 39.106 37.188 1.919 RESID 5 (I): H 7.810 7.810 8.526 -0.716 RESID 6 (G): CA 45.693 45.693 44.460 1.233 RESID 6 (G): H 8.225 8.225 8.322 -0.097 RESID 7 (G): CA 45.509 45.509 46.280 -0.771 RESID 7 (G): H 8.072 8.072 8.060 0.012 RESID 8 (L): HA 4.495 4.495 4.686 -0.191 RESID 8 (L): CA 55.551 55.551 53.691 1.861 RESID 8 (L): CB 43.092 43.092 42.291 0.801 RESID 8 (L): H 7.830 7.830 7.933 -0.103 RESID 9 (T): HA 4.407 4.407 4.341 0.066 RESID 9 (T): CA 61.813 61.813 61.568 0.245 RESID 9 (T): CB 70.065 70.065 67.625 2.440 RESID 9 (T): H 7.950 7.950 8.167 -0.217 RESID 10 (I): HA 4.604 4.604 4.592 0.012 RESID 10 (I): CA 58.727 58.727 58.632 0.095 RESID 10 (I): CB 39.166 39.166 37.668 1.498 RESID 10 (I): H 7.704 7.704 7.577 0.127 RESID 11 (P): HA 4.699 4.699 4.693 0.006 RESID 11 (P): CA 62.539 62.539 61.412 1.127 RESID 11 (P): CB 31.419 31.419 31.180 0.239 RESID 12 (P): HA 4.397 4.397 4.584 -0.187 RESID 12 (P): CA 65.575 65.575 63.063 2.512 RESID 12 (P): CB 31.651 31.651 30.759 0.892 RESID 13 (V): HA 3.906 3.906 4.097 -0.191 RESID 13 (V): CA 65.526 65.526 64.101 1.425 RESID 13 (V): CB 32.068 32.068 32.690 -0.622 RESID 13 (V): H 7.170 7.170 8.290 -1.120 RESID 14 (V): HA 3.666 3.666 3.686 -0.020 RESID 14 (V): CA 66.608 66.608 65.475 1.133 RESID 14 (V): CB 32.094 32.094 31.323 0.771 RESID 14 (V): H 7.270 7.270 8.258 -0.988 RESID 15 (A): HA 4.014 4.014 4.109 -0.095 RESID 15 (A): CA 54.676 54.676 55.133 -0.457 RESID 15 (A): CB 17.857 17.857 18.045 -0.188 RESID 15 (A): H 7.538 7.538 8.393 -0.855 RESID 16 (L): HA 4.159 4.159 4.148 0.011 RESID 16 (L): CA 58.556 58.556 56.972 1.583 RESID 16 (L): CB 42.076 42.076 41.838 0.238 RESID 16 (L): H 7.857 7.857 8.062 -0.205 RESID 17 (V): HA 3.629 3.629 3.758 -0.129 RESID 17 (V): CA 67.732 67.732 66.461 1.271 RESID 17 (V): CB 32.060 32.060 31.873 0.187 RESID 17 (V): H 8.136 8.136 7.460 0.676 RESID 18 (V): HA 3.645 3.645 3.785 -0.140 RESID 18 (V): CA 67.868 67.868 66.342 1.526 RESID 18 (V): CB 32.143 32.143 31.604 0.539 RESID 18 (V): H 8.535 8.535 7.663 0.872 RESID 19 (M): HA 4.359 4.359 4.547 -0.188 RESID 19 (M): CA 59.102 59.102 59.747 -0.645 RESID 19 (M): CB 32.616 32.616 32.169 0.447 RESID 19 (M): H 8.788 8.788 8.509 0.279 RESID 20 (S): HA 4.359 4.359 4.326 0.033 RESID 20 (S): CA 62.184 62.184 61.176 1.008 RESID 20 (S): CB 63.202 63.202 63.248 -0.046 RESID 20 (S): H 8.348 8.348 7.952 0.396 RESID 21 (R): HA 4.277 4.277 4.183 0.094 RESID 21 (R): CA 58.972 58.972 60.067 -1.095 RESID 21 (R): CB 30.267 30.267 30.389 -0.122 RESID 21 (R): H 8.134 8.134 7.700 0.434 RESID 22 (F): HA 4.560 4.560 4.462 0.098 RESID 22 (F): CA 61.080 61.080 60.666 0.414 RESID 22 (F): CB 39.364 39.364 38.394 0.970 RESID 22 (F): H 8.414 8.414 8.032 0.382 RESID 23 (G): CA 47.190 47.190 46.540 0.650 RESID 23 (G): H 8.452 8.452 7.070 1.382 RESID 24 (F): HA 4.341 4.341 4.210 0.131 RESID 24 (F): CA 61.428 61.428 61.463 -0.035 RESID 24 (F): CB 39.448 39.448 38.980 0.468 RESID 24 (F): H 8.065 8.065 8.178 -0.113 RESID 25 (F): HA 4.234 4.234 4.164 0.070 RESID 25 (F): CA 61.230 61.230 61.779 -0.549 RESID 25 (F): CB 38.920 38.920 38.993 -0.073 RESID 25 (F): H 8.097 8.097 8.134 -0.037 RESID 26 (A): HA 4.018 4.018 4.073 -0.055 RESID 26 (A): CA 55.800 55.800 54.048 1.752 RESID 26 (A): CB 17.992 17.992 18.901 -0.909 RESID 26 (A): H 8.340 8.340 7.782 0.558 RESID 27 (H): HA 4.472 4.472 4.799 -0.327 RESID 27 (H): CA 57.355 57.355 55.572 1.783 RESID 27 (H): CB 28.320 28.320 29.200 -0.880 RESID 27 (H): H 7.743 7.743 7.963 -0.220 RESID 28 (L): HA 4.285 4.285 4.520 -0.235 RESID 28 (L): CA 55.890 55.890 55.509 0.381 RESID 28 (L): CB 43.092 43.092 43.576 -0.484 RESID 28 (L): H 7.749 7.749 7.844 -0.095 RESID 29 (L): HA 4.513 4.513 4.746 -0.233 RESID 29 (L): CA 54.236 54.236 52.522 1.714 RESID 29 (L): CB 41.844 41.844 43.459 -1.615 RESID 29 (L): H 7.406 7.406 7.825 -0.419 RESID 30 (P): HA 4.447 4.447 4.641 -0.194 RESID 30 (P): CA 63.810 63.810 62.820 0.990 RESID 30 (P): CB 31.840 31.840 31.380 0.461 N HA C CA CB H RESID 3 (E): ----- -0.047 ----- -0.330 -2.018 -0.092 RESID 4 (I): ----- -0.402 ----- 1.169 0.137 -0.044 RESID 5 (I): ----- 0.212 ----- 0.468 1.919 -0.716 RESID 6 (G): ----- ----- ----- 1.233 ----- -0.097 RESID 7 (G): ----- ----- ----- -0.771 ----- 0.012 RESID 8 (L): ----- -0.191 ----- 1.861 0.801 -0.103 RESID 9 (T): ----- 0.066 ----- 0.245 2.440 -0.217 RESID 10 (I): ----- 0.012 ----- 0.095 1.498 0.127 RESID 11 (P): ----- 0.006 ----- 1.127 0.239 ----- RESID 12 (P): ----- -0.187 ----- 2.512 0.892 ----- RESID 13 (V): ----- -0.191 ----- 1.425 -0.622 -1.120 RESID 14 (V): ----- -0.020 ----- 1.133 0.771 -0.988 RESID 15 (A): ----- -0.095 ----- -0.457 -0.188 -0.855 RESID 16 (L): ----- 0.011 ----- 1.583 0.238 -0.205 RESID 17 (V): ----- -0.129 ----- 1.271 0.187 0.676 RESID 18 (V): ----- -0.140 ----- 1.526 0.539 0.872 RESID 19 (M): ----- -0.188 ----- -0.645 0.447 0.279 RESID 20 (S): ----- 0.033 ----- 1.008 -0.046 0.396 RESID 21 (R): ----- 0.094 ----- -1.095 -0.122 0.434 RESID 22 (F): ----- 0.098 ----- 0.414 0.970 0.382 RESID 23 (G): ----- ----- ----- 0.650 ----- 1.382 RESID 24 (F): ----- 0.131 ----- -0.035 0.468 -0.113 RESID 25 (F): ----- 0.070 ----- -0.549 -0.073 -0.037 RESID 26 (A): ----- -0.055 ----- 1.752 -0.909 0.558 RESID 27 (H): ----- -0.327 ----- 1.783 -0.880 -0.220 RESID 28 (L): ----- -0.235 ----- 0.381 -0.484 -0.095 RESID 29 (L): ----- -0.233 ----- 1.714 -1.615 -0.419 RESID 30 (P): ----- -0.194 ----- 0.990 0.461 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 32 Average Difference: 0.004 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 29 Average Difference: -0.702 +/- 0.934 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 26 Average Difference: -0.238 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 26 Average Difference: -0.006 +/- 0.565 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.789 -0.374 RESID 2 (T): CA 62.574 62.574 61.838 0.736 RESID 2 (T): CB 70.078 70.078 69.962 0.116 RESID 2 (T): H 8.563 8.563 8.301 0.262 RESID 3 (E): HA 4.482 4.482 4.470 0.012 RESID 3 (E): CA 56.132 56.132 56.402 -0.270 RESID 3 (E): CB 29.284 29.284 30.156 -0.872 RESID 3 (E): H 8.275 8.275 8.622 -0.347 RESID 4 (I): HA 4.211 4.211 4.281 -0.070 RESID 4 (I): CA 61.753 61.753 61.569 0.184 RESID 4 (I): CB 39.574 39.574 38.951 0.623 RESID 4 (I): H 8.003 8.003 8.026 -0.023 RESID 5 (I): HA 4.214 4.214 3.876 0.338 RESID 5 (I): CA 61.756 61.756 61.453 0.303 RESID 5 (I): CB 39.106 39.106 36.581 2.525 RESID 5 (I): H 7.810 7.810 8.066 -0.256 RESID 6 (G): CA 45.693 45.693 44.778 0.915 RESID 6 (G): H 8.225 8.225 8.172 0.053 RESID 7 (G): CA 45.509 45.509 45.459 0.050 RESID 7 (G): H 8.072 8.072 8.828 -0.756 RESID 8 (L): HA 4.495 4.495 4.646 -0.151 RESID 8 (L): CA 55.551 55.551 54.878 0.673 RESID 8 (L): CB 43.092 43.092 42.493 0.599 RESID 8 (L): H 7.830 7.830 7.992 -0.162 RESID 9 (T): HA 4.407 4.407 4.802 -0.395 RESID 9 (T): CA 61.813 61.813 61.746 0.067 RESID 9 (T): CB 70.065 70.065 70.129 -0.064 RESID 9 (T): H 7.950 7.950 7.931 0.019 RESID 10 (I): HA 4.604 4.604 4.665 -0.061 RESID 10 (I): CA 58.727 58.727 58.789 -0.062 RESID 10 (I): CB 39.166 39.166 40.098 -0.932 RESID 10 (I): H 7.704 7.704 8.292 -0.588 RESID 11 (P): HA 4.699 4.699 4.724 -0.025 RESID 11 (P): CA 62.539 62.539 61.399 1.140 RESID 11 (P): CB 31.419 31.419 31.695 -0.276 RESID 12 (P): HA 4.397 4.397 4.353 0.044 RESID 12 (P): CA 65.575 65.575 64.878 0.697 RESID 12 (P): CB 31.651 31.651 32.010 -0.359 RESID 13 (V): HA 3.906 3.906 3.800 0.106 RESID 13 (V): CA 65.526 65.526 65.403 0.123 RESID 13 (V): CB 32.068 32.068 31.730 0.338 RESID 13 (V): H 7.170 7.170 7.944 -0.774 RESID 14 (V): HA 3.666 3.666 3.803 -0.137 RESID 14 (V): CA 66.608 66.608 64.866 1.742 RESID 14 (V): CB 32.094 32.094 31.665 0.429 RESID 14 (V): H 7.270 7.270 7.881 -0.611 RESID 15 (A): HA 4.014 4.014 3.996 0.018 RESID 15 (A): CA 54.676 54.676 55.074 -0.398 RESID 15 (A): CB 17.857 17.857 18.214 -0.357 RESID 15 (A): H 7.538 7.538 7.387 0.151 RESID 16 (L): HA 4.159 4.159 4.027 0.132 RESID 16 (L): CA 58.556 58.556 58.003 0.553 RESID 16 (L): CB 42.076 42.076 42.087 -0.011 RESID 16 (L): H 7.857 7.857 8.260 -0.403 RESID 17 (V): HA 3.629 3.629 3.692 -0.062 RESID 17 (V): CA 67.732 67.732 66.695 1.037 RESID 17 (V): CB 32.060 32.060 31.099 0.961 RESID 17 (V): H 8.136 8.136 7.463 0.673 RESID 18 (V): HA 3.645 3.645 3.629 0.016 RESID 18 (V): CA 67.868 67.868 65.984 1.884 RESID 18 (V): CB 32.143 32.143 30.642 1.501 RESID 18 (V): H 8.535 8.535 7.462 1.073 RESID 19 (M): HA 4.359 4.359 3.990 0.369 RESID 19 (M): CA 59.102 59.102 59.125 -0.023 RESID 19 (M): CB 32.616 32.616 31.567 1.049 RESID 19 (M): H 8.788 8.788 8.360 0.428 RESID 20 (S): HA 4.359 4.359 4.217 0.142 RESID 20 (S): CA 62.184 62.184 62.110 0.074 RESID 20 (S): CB 63.202 63.202 63.020 0.182 RESID 20 (S): H 8.348 8.348 7.891 0.457 RESID 21 (R): HA 4.277 4.277 4.234 0.043 RESID 21 (R): CA 58.972 58.972 59.471 -0.499 RESID 21 (R): CB 30.267 30.267 30.209 0.058 RESID 21 (R): H 8.134 8.134 7.506 0.628 RESID 22 (F): HA 4.560 4.560 4.423 0.137 RESID 22 (F): CA 61.080 61.080 60.183 0.897 RESID 22 (F): CB 39.364 39.364 38.464 0.900 RESID 22 (F): H 8.414 8.414 9.038 -0.624 RESID 23 (G): CA 47.190 47.190 47.445 -0.255 RESID 23 (G): H 8.452 8.452 8.843 -0.391 RESID 24 (F): HA 4.341 4.341 4.254 0.087 RESID 24 (F): CA 61.428 61.428 61.872 -0.444 RESID 24 (F): CB 39.448 39.448 39.387 0.061 RESID 24 (F): H 8.065 8.065 8.088 -0.023 RESID 25 (F): HA 4.234 4.234 4.352 -0.118 RESID 25 (F): CA 61.230 61.230 60.991 0.239 RESID 25 (F): CB 38.920 38.920 39.025 -0.105 RESID 25 (F): H 8.097 8.097 8.066 0.031 RESID 26 (A): HA 4.018 4.018 4.048 -0.030 RESID 26 (A): CA 55.800 55.800 54.900 0.900 RESID 26 (A): CB 17.992 17.992 18.317 -0.324 RESID 26 (A): H 8.340 8.340 7.850 0.490 RESID 27 (H): HA 4.472 4.472 4.496 -0.024 RESID 27 (H): CA 57.355 57.355 58.181 -0.826 RESID 27 (H): CB 28.320 28.320 30.935 -2.615 RESID 27 (H): H 7.743 7.743 7.701 0.042 RESID 28 (L): HA 4.285 4.285 4.512 -0.227 RESID 28 (L): CA 55.890 55.890 53.977 1.913 RESID 28 (L): CB 43.092 43.092 41.702 1.390 RESID 28 (L): H 7.749 7.749 7.888 -0.139 RESID 29 (L): HA 4.513 4.513 4.432 0.081 RESID 29 (L): CA 54.236 54.236 53.660 0.576 RESID 29 (L): CB 41.844 41.844 42.471 -0.627 RESID 29 (L): H 7.406 7.406 7.567 -0.161 RESID 30 (P): HA 4.447 4.447 4.583 -0.136 RESID 30 (P): CA 63.810 63.810 62.442 1.368 RESID 30 (P): CB 31.840 31.840 32.268 -0.428 N HA C CA CB H RESID 3 (E): ----- 0.012 ----- -0.270 -0.872 -0.347 RESID 4 (I): ----- -0.070 ----- 0.184 0.623 -0.023 RESID 5 (I): ----- 0.338 ----- 0.303 2.525 -0.256 RESID 6 (G): ----- ----- ----- 0.915 ----- 0.053 RESID 7 (G): ----- ----- ----- 0.050 ----- -0.756 RESID 8 (L): ----- -0.151 ----- 0.673 0.599 -0.162 RESID 9 (T): ----- -0.395 ----- 0.067 -0.064 0.019 RESID 10 (I): ----- -0.061 ----- -0.062 -0.932 -0.588 RESID 11 (P): ----- -0.025 ----- 1.140 -0.276 ----- RESID 12 (P): ----- 0.044 ----- 0.697 -0.359 ----- RESID 13 (V): ----- 0.106 ----- 0.123 0.338 -0.774 RESID 14 (V): ----- -0.137 ----- 1.742 0.429 -0.611 RESID 15 (A): ----- 0.018 ----- -0.398 -0.357 0.151 RESID 16 (L): ----- 0.132 ----- 0.553 -0.011 -0.403 RESID 17 (V): ----- -0.062 ----- 1.037 0.961 0.673 RESID 18 (V): ----- 0.016 ----- 1.884 1.501 1.073 RESID 19 (M): ----- 0.369 ----- -0.023 1.049 0.428 RESID 20 (S): ----- 0.142 ----- 0.074 0.182 0.457 RESID 21 (R): ----- 0.043 ----- -0.499 0.058 0.628 RESID 22 (F): ----- 0.137 ----- 0.897 0.900 -0.624 RESID 23 (G): ----- ----- ----- -0.255 ----- -0.391 RESID 24 (F): ----- 0.087 ----- -0.444 0.061 -0.023 RESID 25 (F): ----- -0.118 ----- 0.239 -0.105 0.031 RESID 26 (A): ----- -0.030 ----- 0.900 -0.324 0.490 RESID 27 (H): ----- -0.024 ----- -0.826 -2.615 0.042 RESID 28 (L): ----- -0.227 ----- 1.913 1.390 -0.139 RESID 29 (L): ----- 0.081 ----- 0.576 -0.627 -0.161 RESID 30 (P): ----- -0.136 ----- 1.368 -0.428 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 32 Average Difference: -0.025 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 29 Average Difference: -0.458 +/- 0.722 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 26 Average Difference: -0.145 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 26 Average Difference: 0.037 +/- 0.471 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.002 0.413 RESID 2 (T): CA 62.574 62.574 62.561 0.013 RESID 2 (T): CB 70.078 70.078 68.720 1.358 RESID 2 (T): H 8.563 8.563 8.362 0.201 RESID 3 (E): HA 4.482 4.482 4.116 0.366 RESID 3 (E): CA 56.132 56.132 56.933 -0.801 RESID 3 (E): CB 29.284 29.284 28.943 0.341 RESID 3 (E): H 8.275 8.275 8.327 -0.052 RESID 4 (I): HA 4.211 4.211 4.332 -0.121 RESID 4 (I): CA 61.753 61.753 60.713 1.040 RESID 4 (I): CB 39.574 39.574 36.794 2.780 RESID 4 (I): H 8.003 8.003 8.025 -0.022 RESID 5 (I): HA 4.214 4.214 4.255 -0.041 RESID 5 (I): CA 61.756 61.756 61.132 0.624 RESID 5 (I): CB 39.106 39.106 38.861 0.245 RESID 5 (I): H 7.810 7.810 7.463 0.347 RESID 6 (G): CA 45.693 45.693 45.026 0.667 RESID 6 (G): H 8.225 8.225 8.893 -0.668 RESID 7 (G): CA 45.509 45.509 45.421 0.088 RESID 7 (G): H 8.072 8.072 8.133 -0.061 RESID 8 (L): HA 4.495 4.495 4.674 -0.179 RESID 8 (L): CA 55.551 55.551 54.873 0.678 RESID 8 (L): CB 43.092 43.092 42.863 0.229 RESID 8 (L): H 7.830 7.830 7.907 -0.077 RESID 9 (T): HA 4.407 4.407 3.988 0.419 RESID 9 (T): CA 61.813 61.813 63.468 -1.655 RESID 9 (T): CB 70.065 70.065 66.922 3.143 RESID 9 (T): H 7.950 7.950 8.187 -0.237 RESID 10 (I): HA 4.604 4.604 3.892 0.712 RESID 10 (I): CA 58.727 58.727 62.248 -3.521 RESID 10 (I): CB 39.166 39.166 37.273 1.893 RESID 10 (I): H 7.704 7.704 7.778 -0.074 RESID 11 (P): HA 4.699 4.699 4.900 -0.201 RESID 11 (P): CA 62.539 62.539 61.506 1.033 RESID 11 (P): CB 31.419 31.419 31.850 -0.431 RESID 12 (P): HA 4.397 4.397 4.386 0.011 RESID 12 (P): CA 65.575 65.575 64.270 1.305 RESID 12 (P): CB 31.651 31.651 31.971 -0.320 RESID 13 (V): HA 3.906 3.906 3.798 0.108 RESID 13 (V): CA 65.526 65.526 65.887 -0.361 RESID 13 (V): CB 32.068 32.068 31.907 0.161 RESID 13 (V): H 7.170 7.170 8.076 -0.906 RESID 14 (V): HA 3.666 3.666 3.781 -0.115 RESID 14 (V): CA 66.608 66.608 65.623 0.985 RESID 14 (V): CB 32.094 32.094 30.334 1.760 RESID 14 (V): H 7.270 7.270 7.406 -0.136 RESID 15 (A): HA 4.014 4.014 4.052 -0.038 RESID 15 (A): CA 54.676 54.676 55.004 -0.328 RESID 15 (A): CB 17.857 17.857 18.270 -0.413 RESID 15 (A): H 7.538 7.538 7.690 -0.152 RESID 16 (L): HA 4.159 4.159 4.107 0.052 RESID 16 (L): CA 58.556 58.556 57.764 0.792 RESID 16 (L): CB 42.076 42.076 42.335 -0.259 RESID 16 (L): H 7.857 7.857 8.202 -0.345 RESID 17 (V): HA 3.629 3.629 3.927 -0.298 RESID 17 (V): CA 67.732 67.732 65.952 1.780 RESID 17 (V): CB 32.060 32.060 31.306 0.754 RESID 17 (V): H 8.136 8.136 7.518 0.618 RESID 18 (V): HA 3.645 3.645 3.740 -0.095 RESID 18 (V): CA 67.868 67.868 66.861 1.008 RESID 18 (V): CB 32.143 32.143 31.655 0.488 RESID 18 (V): H 8.535 8.535 7.832 0.703 RESID 19 (M): HA 4.359 4.359 4.307 0.052 RESID 19 (M): CA 59.102 59.102 58.840 0.262 RESID 19 (M): CB 32.616 32.616 32.039 0.577 RESID 19 (M): H 8.788 8.788 7.981 0.807 RESID 20 (S): HA 4.359 4.359 4.440 -0.081 RESID 20 (S): CA 62.184 62.184 60.692 1.492 RESID 20 (S): CB 63.202 63.202 63.253 -0.051 RESID 20 (S): H 8.348 8.348 7.884 0.464 RESID 21 (R): HA 4.277 4.277 4.077 0.200 RESID 21 (R): CA 58.972 58.972 59.815 -0.843 RESID 21 (R): CB 30.267 30.267 30.013 0.254 RESID 21 (R): H 8.134 8.134 7.662 0.472 RESID 22 (F): HA 4.560 4.560 4.376 0.184 RESID 22 (F): CA 61.080 61.080 61.818 -0.738 RESID 22 (F): CB 39.364 39.364 38.858 0.506 RESID 22 (F): H 8.414 8.414 7.802 0.612 RESID 23 (G): CA 47.190 47.190 47.190 -0.000 RESID 23 (G): H 8.452 8.452 7.902 0.550 RESID 24 (F): HA 4.341 4.341 4.281 0.060 RESID 24 (F): CA 61.428 61.428 61.655 -0.227 RESID 24 (F): CB 39.448 39.448 39.201 0.247 RESID 24 (F): H 8.065 8.065 8.657 -0.592 RESID 25 (F): HA 4.234 4.234 4.123 0.111 RESID 25 (F): CA 61.230 61.230 61.692 -0.462 RESID 25 (F): CB 38.920 38.920 39.102 -0.182 RESID 25 (F): H 8.097 8.097 8.123 -0.026 RESID 26 (A): HA 4.018 4.018 4.225 -0.207 RESID 26 (A): CA 55.800 55.800 54.485 1.315 RESID 26 (A): CB 17.992 17.992 18.714 -0.722 RESID 26 (A): H 8.340 8.340 7.784 0.556 RESID 27 (H): HA 4.472 4.472 4.721 -0.249 RESID 27 (H): CA 57.355 57.355 55.703 1.652 RESID 27 (H): CB 28.320 28.320 29.479 -1.159 RESID 27 (H): H 7.743 7.743 8.089 -0.346 RESID 28 (L): HA 4.285 4.285 4.374 -0.089 RESID 28 (L): CA 55.890 55.890 55.874 0.016 RESID 28 (L): CB 43.092 43.092 42.728 0.364 RESID 28 (L): H 7.749 7.749 7.664 0.085 RESID 29 (L): HA 4.513 4.513 4.748 -0.235 RESID 29 (L): CA 54.236 54.236 51.910 2.325 RESID 29 (L): CB 41.844 41.844 44.234 -2.390 RESID 29 (L): H 7.406 7.406 7.573 -0.167 RESID 30 (P): HA 4.447 4.447 4.569 -0.122 RESID 30 (P): CA 63.810 63.810 62.862 0.948 RESID 30 (P): CB 31.840 31.840 30.921 0.919 N HA C CA CB H RESID 3 (E): ----- 0.366 ----- -0.801 0.341 -0.052 RESID 4 (I): ----- -0.121 ----- 1.040 2.780 -0.022 RESID 5 (I): ----- -0.041 ----- 0.624 0.245 0.347 RESID 6 (G): ----- ----- ----- 0.667 ----- -0.668 RESID 7 (G): ----- ----- ----- 0.088 ----- -0.061 RESID 8 (L): ----- -0.179 ----- 0.678 0.229 -0.077 RESID 9 (T): ----- 0.419 ----- -1.655 3.143 -0.237 RESID 10 (I): ----- 0.712 ----- -3.521 1.893 -0.074 RESID 11 (P): ----- -0.201 ----- 1.033 -0.431 ----- RESID 12 (P): ----- 0.011 ----- 1.305 -0.320 ----- RESID 13 (V): ----- 0.108 ----- -0.361 0.161 -0.906 RESID 14 (V): ----- -0.115 ----- 0.985 1.760 -0.136 RESID 15 (A): ----- -0.038 ----- -0.328 -0.413 -0.152 RESID 16 (L): ----- 0.052 ----- 0.792 -0.259 -0.345 RESID 17 (V): ----- -0.298 ----- 1.780 0.754 0.618 RESID 18 (V): ----- -0.095 ----- 1.008 0.488 0.703 RESID 19 (M): ----- 0.052 ----- 0.262 0.577 0.807 RESID 20 (S): ----- -0.081 ----- 1.492 -0.051 0.464 RESID 21 (R): ----- 0.200 ----- -0.843 0.254 0.472 RESID 22 (F): ----- 0.184 ----- -0.738 0.506 0.612 RESID 23 (G): ----- ----- ----- -0.000 ----- 0.550 RESID 24 (F): ----- 0.060 ----- -0.227 0.247 -0.592 RESID 25 (F): ----- 0.111 ----- -0.462 -0.182 -0.026 RESID 26 (A): ----- -0.207 ----- 1.315 -0.722 0.556 RESID 27 (H): ----- -0.249 ----- 1.652 -1.159 -0.346 RESID 28 (L): ----- -0.089 ----- 0.016 0.364 0.085 RESID 29 (L): ----- -0.235 ----- 2.325 -2.390 -0.167 RESID 30 (P): ----- -0.122 ----- 0.948 0.919 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 32 Average Difference: -0.038 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.197 ppm Count: 29 Average Difference: -0.313 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 26 Average Difference: -0.388 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 26 Average Difference: -0.060 +/- 0.448 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.803 -0.388 RESID 2 (T): CA 62.574 62.574 61.810 0.764 RESID 2 (T): CB 70.078 70.078 71.069 -0.991 RESID 2 (T): H 8.563 8.563 8.386 0.177 RESID 3 (E): HA 4.482 4.482 4.480 0.002 RESID 3 (E): CA 56.132 56.132 56.312 -0.180 RESID 3 (E): CB 29.284 29.284 30.616 -1.332 RESID 3 (E): H 8.275 8.275 8.513 -0.238 RESID 4 (I): HA 4.211 4.211 3.619 0.592 RESID 4 (I): CA 61.753 61.753 63.204 -1.451 RESID 4 (I): CB 39.574 39.574 37.700 1.874 RESID 4 (I): H 8.003 8.003 8.214 -0.211 RESID 5 (I): HA 4.214 4.214 3.915 0.299 RESID 5 (I): CA 61.756 61.756 61.614 0.142 RESID 5 (I): CB 39.106 39.106 37.703 1.403 RESID 5 (I): H 7.810 7.810 8.026 -0.216 RESID 6 (G): CA 45.693 45.693 45.112 0.581 RESID 6 (G): H 8.225 8.225 8.755 -0.530 RESID 7 (G): CA 45.509 45.509 45.934 -0.425 RESID 7 (G): H 8.072 8.072 8.083 -0.011 RESID 8 (L): HA 4.495 4.495 4.706 -0.211 RESID 8 (L): CA 55.551 55.551 55.505 0.046 RESID 8 (L): CB 43.092 43.092 42.761 0.331 RESID 8 (L): H 7.830 7.830 7.972 -0.142 RESID 9 (T): HA 4.407 4.407 4.502 -0.095 RESID 9 (T): CA 61.813 61.813 62.449 -0.636 RESID 9 (T): CB 70.065 70.065 68.732 1.333 RESID 9 (T): H 7.950 7.950 8.185 -0.235 RESID 10 (I): HA 4.604 4.604 4.570 0.034 RESID 10 (I): CA 58.727 58.727 57.712 1.015 RESID 10 (I): CB 39.166 39.166 40.481 -1.315 RESID 10 (I): H 7.704 7.704 7.148 0.556 RESID 11 (P): HA 4.699 4.699 4.703 -0.004 RESID 11 (P): CA 62.539 62.539 61.681 0.858 RESID 11 (P): CB 31.419 31.419 30.884 0.535 RESID 12 (P): HA 4.397 4.397 4.332 0.065 RESID 12 (P): CA 65.575 65.575 64.965 0.610 RESID 12 (P): CB 31.651 31.651 31.756 -0.105 RESID 13 (V): HA 3.906 3.906 3.810 0.096 RESID 13 (V): CA 65.526 65.526 65.804 -0.278 RESID 13 (V): CB 32.068 32.068 31.519 0.549 RESID 13 (V): H 7.170 7.170 7.760 -0.590 RESID 14 (V): HA 3.666 3.666 3.749 -0.083 RESID 14 (V): CA 66.608 66.608 65.374 1.234 RESID 14 (V): CB 32.094 32.094 31.342 0.752 RESID 14 (V): H 7.270 7.270 7.944 -0.674 RESID 15 (A): HA 4.014 4.014 4.078 -0.064 RESID 15 (A): CA 54.676 54.676 55.199 -0.523 RESID 15 (A): CB 17.857 17.857 18.255 -0.398 RESID 15 (A): H 7.538 7.538 7.524 0.014 RESID 16 (L): HA 4.159 4.159 4.096 0.063 RESID 16 (L): CA 58.556 58.556 57.844 0.712 RESID 16 (L): CB 42.076 42.076 42.243 -0.168 RESID 16 (L): H 7.857 7.857 7.615 0.242 RESID 17 (V): HA 3.629 3.629 3.584 0.045 RESID 17 (V): CA 67.732 67.732 66.392 1.340 RESID 17 (V): CB 32.060 32.060 30.977 1.083 RESID 17 (V): H 8.136 8.136 7.823 0.313 RESID 18 (V): HA 3.645 3.645 3.676 -0.031 RESID 18 (V): CA 67.868 67.868 66.402 1.466 RESID 18 (V): CB 32.143 32.143 31.779 0.364 RESID 18 (V): H 8.535 8.535 7.379 1.156 RESID 19 (M): HA 4.359 4.359 4.316 0.043 RESID 19 (M): CA 59.102 59.102 58.574 0.528 RESID 19 (M): CB 32.616 32.616 33.097 -0.481 RESID 19 (M): H 8.788 8.788 7.847 0.941 RESID 20 (S): HA 4.359 4.359 4.503 -0.144 RESID 20 (S): CA 62.184 62.184 58.578 3.606 RESID 20 (S): CB 63.202 63.202 61.922 1.280 RESID 20 (S): H 8.348 8.348 7.993 0.355 RESID 21 (R): HA 4.277 4.277 4.427 -0.150 RESID 21 (R): CA 58.972 58.972 57.457 1.515 RESID 21 (R): CB 30.267 30.267 30.939 -0.672 RESID 21 (R): H 8.134 8.134 7.818 0.316 RESID 22 (F): HA 4.560 4.560 4.296 0.264 RESID 22 (F): CA 61.080 61.080 62.406 -1.326 RESID 22 (F): CB 39.364 39.364 38.919 0.445 RESID 22 (F): H 8.414 8.414 7.738 0.676 RESID 23 (G): CA 47.190 47.190 46.560 0.630 RESID 23 (G): H 8.452 8.452 8.441 0.011 RESID 24 (F): HA 4.341 4.341 4.231 0.110 RESID 24 (F): CA 61.428 61.428 60.907 0.521 RESID 24 (F): CB 39.448 39.448 39.191 0.257 RESID 24 (F): H 8.065 8.065 8.061 0.004 RESID 25 (F): HA 4.234 4.234 4.104 0.130 RESID 25 (F): CA 61.230 61.230 61.309 -0.080 RESID 25 (F): CB 38.920 38.920 38.961 -0.041 RESID 25 (F): H 8.097 8.097 8.544 -0.447 RESID 26 (A): HA 4.018 4.018 4.061 -0.043 RESID 26 (A): CA 55.800 55.800 54.601 1.199 RESID 26 (A): CB 17.992 17.992 18.512 -0.520 RESID 26 (A): H 8.340 8.340 7.464 0.876 RESID 27 (H): HA 4.472 4.472 4.669 -0.197 RESID 27 (H): CA 57.355 57.355 55.395 1.960 RESID 27 (H): CB 28.320 28.320 29.707 -1.387 RESID 27 (H): H 7.743 7.743 7.809 -0.066 RESID 28 (L): HA 4.285 4.285 4.392 -0.107 RESID 28 (L): CA 55.890 55.890 55.433 0.457 RESID 28 (L): CB 43.092 43.092 43.810 -0.718 RESID 28 (L): H 7.749 7.749 7.637 0.112 RESID 29 (L): HA 4.513 4.513 4.768 -0.255 RESID 29 (L): CA 54.236 54.236 52.586 1.650 RESID 29 (L): CB 41.844 41.844 41.697 0.147 RESID 29 (L): H 7.406 7.406 7.439 -0.033 RESID 30 (P): HA 4.447 4.447 4.484 -0.037 RESID 30 (P): CA 63.810 63.810 62.257 1.553 RESID 30 (P): CB 31.840 31.840 32.149 -0.309 N HA C CA CB H RESID 3 (E): ----- 0.002 ----- -0.180 -1.332 -0.238 RESID 4 (I): ----- 0.592 ----- -1.451 1.874 -0.211 RESID 5 (I): ----- 0.299 ----- 0.142 1.403 -0.216 RESID 6 (G): ----- ----- ----- 0.581 ----- -0.530 RESID 7 (G): ----- ----- ----- -0.425 ----- -0.011 RESID 8 (L): ----- -0.211 ----- 0.046 0.331 -0.142 RESID 9 (T): ----- -0.095 ----- -0.636 1.333 -0.235 RESID 10 (I): ----- 0.034 ----- 1.015 -1.315 0.556 RESID 11 (P): ----- -0.004 ----- 0.858 0.535 ----- RESID 12 (P): ----- 0.065 ----- 0.610 -0.105 ----- RESID 13 (V): ----- 0.096 ----- -0.278 0.549 -0.590 RESID 14 (V): ----- -0.083 ----- 1.234 0.752 -0.674 RESID 15 (A): ----- -0.064 ----- -0.523 -0.398 0.014 RESID 16 (L): ----- 0.063 ----- 0.712 -0.168 0.242 RESID 17 (V): ----- 0.045 ----- 1.340 1.083 0.313 RESID 18 (V): ----- -0.031 ----- 1.466 0.364 1.156 RESID 19 (M): ----- 0.043 ----- 0.528 -0.481 0.941 RESID 20 (S): ----- -0.144 ----- 3.606 1.280 0.355 RESID 21 (R): ----- -0.150 ----- 1.515 -0.672 0.316 RESID 22 (F): ----- 0.264 ----- -1.326 0.445 0.676 RESID 23 (G): ----- ----- ----- 0.630 ----- 0.011 RESID 24 (F): ----- 0.110 ----- 0.521 0.257 0.004 RESID 25 (F): ----- 0.130 ----- -0.080 -0.041 -0.447 RESID 26 (A): ----- -0.043 ----- 1.199 -0.520 0.876 RESID 27 (H): ----- -0.197 ----- 1.960 -1.387 -0.066 RESID 28 (L): ----- -0.107 ----- 0.457 -0.718 0.112 RESID 29 (L): ----- -0.255 ----- 1.650 0.147 -0.033 RESID 30 (P): ----- -0.037 ----- 1.553 -0.309 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 32 Average Difference: -0.012 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 29 Average Difference: -0.603 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 0.875 ppm Count: 26 Average Difference: -0.074 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 26 Average Difference: -0.091 +/- 0.468 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.588 -0.173 RESID 2 (T): CA 62.574 62.574 62.554 0.020 RESID 2 (T): CB 70.078 70.078 69.817 0.261 RESID 2 (T): H 8.563 8.563 8.311 0.252 RESID 3 (E): HA 4.482 4.482 4.479 0.003 RESID 3 (E): CA 56.132 56.132 57.005 -0.873 RESID 3 (E): CB 29.284 29.284 30.414 -1.130 RESID 3 (E): H 8.275 8.275 8.749 -0.474 RESID 4 (I): HA 4.211 4.211 4.455 -0.244 RESID 4 (I): CA 61.753 61.753 60.868 0.885 RESID 4 (I): CB 39.574 39.574 37.700 1.875 RESID 4 (I): H 8.003 8.003 8.006 -0.003 RESID 5 (I): HA 4.214 4.214 4.652 -0.438 RESID 5 (I): CA 61.756 61.756 60.606 1.150 RESID 5 (I): CB 39.106 39.106 38.618 0.488 RESID 5 (I): H 7.810 7.810 8.602 -0.792 RESID 6 (G): CA 45.693 45.693 44.831 0.862 RESID 6 (G): H 8.225 8.225 8.140 0.085 RESID 7 (G): CA 45.509 45.509 45.648 -0.140 RESID 7 (G): H 8.072 8.072 8.117 -0.045 RESID 8 (L): HA 4.495 4.495 4.750 -0.255 RESID 8 (L): CA 55.551 55.551 54.728 0.823 RESID 8 (L): CB 43.092 43.092 41.881 1.211 RESID 8 (L): H 7.830 7.830 8.518 -0.688 RESID 9 (T): HA 4.407 4.407 4.047 0.360 RESID 9 (T): CA 61.813 61.813 63.099 -1.286 RESID 9 (T): CB 70.065 70.065 68.317 1.748 RESID 9 (T): H 7.950 7.950 8.039 -0.089 RESID 10 (I): HA 4.604 4.604 4.564 0.040 RESID 10 (I): CA 58.727 58.727 57.743 0.984 RESID 10 (I): CB 39.166 39.166 39.959 -0.793 RESID 10 (I): H 7.704 7.704 7.501 0.203 RESID 11 (P): HA 4.699 4.699 4.987 -0.287 RESID 11 (P): CA 62.539 62.539 61.389 1.149 RESID 11 (P): CB 31.419 31.419 31.462 -0.043 RESID 12 (P): HA 4.397 4.397 4.439 -0.042 RESID 12 (P): CA 65.575 65.575 64.369 1.206 RESID 12 (P): CB 31.651 31.651 32.151 -0.501 RESID 13 (V): HA 3.906 3.906 3.726 0.180 RESID 13 (V): CA 65.526 65.526 65.866 -0.340 RESID 13 (V): CB 32.068 32.068 31.696 0.372 RESID 13 (V): H 7.170 7.170 8.103 -0.933 RESID 14 (V): HA 3.666 3.666 3.590 0.076 RESID 14 (V): CA 66.608 66.608 66.581 0.027 RESID 14 (V): CB 32.094 32.094 31.273 0.821 RESID 14 (V): H 7.270 7.270 8.137 -0.867 RESID 15 (A): HA 4.014 4.014 4.064 -0.050 RESID 15 (A): CA 54.676 54.676 55.076 -0.400 RESID 15 (A): CB 17.857 17.857 18.228 -0.371 RESID 15 (A): H 7.538 7.538 7.533 0.005 RESID 16 (L): HA 4.159 4.159 4.118 0.041 RESID 16 (L): CA 58.556 58.556 57.708 0.848 RESID 16 (L): CB 42.076 42.076 41.284 0.792 RESID 16 (L): H 7.857 7.857 7.583 0.274 RESID 17 (V): HA 3.629 3.629 3.661 -0.032 RESID 17 (V): CA 67.732 67.732 67.050 0.682 RESID 17 (V): CB 32.060 32.060 31.106 0.954 RESID 17 (V): H 8.136 8.136 8.256 -0.120 RESID 18 (V): HA 3.645 3.645 3.692 -0.047 RESID 18 (V): CA 67.868 67.868 66.724 1.144 RESID 18 (V): CB 32.143 32.143 31.293 0.850 RESID 18 (V): H 8.535 8.535 7.797 0.738 RESID 19 (M): HA 4.359 4.359 4.159 0.200 RESID 19 (M): CA 59.102 59.102 58.299 0.803 RESID 19 (M): CB 32.616 32.616 32.153 0.463 RESID 19 (M): H 8.788 8.788 8.002 0.786 RESID 20 (S): HA 4.359 4.359 4.210 0.149 RESID 20 (S): CA 62.184 62.184 62.085 0.099 RESID 20 (S): CB 63.202 63.202 62.957 0.245 RESID 20 (S): H 8.348 8.348 7.909 0.439 RESID 21 (R): HA 4.277 4.277 4.110 0.167 RESID 21 (R): CA 58.972 58.972 59.693 -0.721 RESID 21 (R): CB 30.267 30.267 30.199 0.068 RESID 21 (R): H 8.134 8.134 7.660 0.474 RESID 22 (F): HA 4.560 4.560 4.287 0.273 RESID 22 (F): CA 61.080 61.080 61.315 -0.235 RESID 22 (F): CB 39.364 39.364 38.789 0.575 RESID 22 (F): H 8.414 8.414 8.272 0.142 RESID 23 (G): CA 47.190 47.190 47.371 -0.181 RESID 23 (G): H 8.452 8.452 8.239 0.213 RESID 24 (F): HA 4.341 4.341 4.064 0.277 RESID 24 (F): CA 61.428 61.428 61.944 -0.515 RESID 24 (F): CB 39.448 39.448 39.307 0.141 RESID 24 (F): H 8.065 8.065 7.868 0.197 RESID 25 (F): HA 4.234 4.234 4.049 0.185 RESID 25 (F): CA 61.230 61.230 61.349 -0.119 RESID 25 (F): CB 38.920 38.920 39.039 -0.120 RESID 25 (F): H 8.097 8.097 8.263 -0.166 RESID 26 (A): HA 4.018 4.018 3.889 0.129 RESID 26 (A): CA 55.800 55.800 54.783 1.017 RESID 26 (A): CB 17.992 17.992 17.793 0.199 RESID 26 (A): H 8.340 8.340 8.406 -0.066 RESID 27 (H): HA 4.472 4.472 4.291 0.181 RESID 27 (H): CA 57.355 57.355 58.704 -1.349 RESID 27 (H): CB 28.320 28.320 29.814 -1.494 RESID 27 (H): H 7.743 7.743 7.841 -0.098 RESID 28 (L): HA 4.285 4.285 4.200 0.085 RESID 28 (L): CA 55.890 55.890 55.989 -0.098 RESID 28 (L): CB 43.092 43.092 42.656 0.436 RESID 28 (L): H 7.749 7.749 7.186 0.563 RESID 29 (L): HA 4.513 4.513 4.136 0.377 RESID 29 (L): CA 54.236 54.236 55.326 -1.090 RESID 29 (L): CB 41.844 41.844 41.015 0.829 RESID 29 (L): H 7.406 7.406 7.541 -0.135 RESID 30 (P): HA 4.447 4.447 4.876 -0.429 RESID 30 (P): CA 63.810 63.810 63.051 0.759 RESID 30 (P): CB 31.840 31.840 32.946 -1.105 N HA C CA CB H RESID 3 (E): ----- 0.003 ----- -0.873 -1.130 -0.474 RESID 4 (I): ----- -0.244 ----- 0.885 1.875 -0.003 RESID 5 (I): ----- -0.438 ----- 1.150 0.488 -0.792 RESID 6 (G): ----- ----- ----- 0.862 ----- 0.085 RESID 7 (G): ----- ----- ----- -0.140 ----- -0.045 RESID 8 (L): ----- -0.255 ----- 0.823 1.211 -0.688 RESID 9 (T): ----- 0.360 ----- -1.286 1.748 -0.089 RESID 10 (I): ----- 0.040 ----- 0.984 -0.793 0.203 RESID 11 (P): ----- -0.287 ----- 1.149 -0.043 ----- RESID 12 (P): ----- -0.042 ----- 1.206 -0.501 ----- RESID 13 (V): ----- 0.180 ----- -0.340 0.372 -0.933 RESID 14 (V): ----- 0.076 ----- 0.027 0.821 -0.867 RESID 15 (A): ----- -0.050 ----- -0.400 -0.371 0.005 RESID 16 (L): ----- 0.041 ----- 0.848 0.792 0.274 RESID 17 (V): ----- -0.032 ----- 0.682 0.954 -0.120 RESID 18 (V): ----- -0.047 ----- 1.144 0.850 0.738 RESID 19 (M): ----- 0.200 ----- 0.803 0.463 0.786 RESID 20 (S): ----- 0.149 ----- 0.099 0.245 0.439 RESID 21 (R): ----- 0.167 ----- -0.721 0.068 0.474 RESID 22 (F): ----- 0.273 ----- -0.235 0.575 0.142 RESID 23 (G): ----- ----- ----- -0.181 ----- 0.213 RESID 24 (F): ----- 0.277 ----- -0.515 0.141 0.197 RESID 25 (F): ----- 0.185 ----- -0.119 -0.120 -0.166 RESID 26 (A): ----- 0.129 ----- 1.017 0.199 -0.066 RESID 27 (H): ----- 0.181 ----- -1.349 -1.494 -0.098 RESID 28 (L): ----- 0.085 ----- -0.098 0.436 0.563 RESID 29 (L): ----- 0.377 ----- -1.090 0.829 -0.135 RESID 30 (P): ----- -0.429 ----- 0.759 -1.105 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 32 Average Difference: -0.041 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.802 ppm Count: 29 Average Difference: -0.176 +/- 0.796 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 26 Average Difference: -0.260 +/- 0.824 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 26 Average Difference: 0.004 +/- 0.457 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.164 0.251 RESID 2 (T): CA 62.574 62.574 63.018 -0.444 RESID 2 (T): CB 70.078 70.078 68.793 1.285 RESID 2 (T): H 8.563 8.563 8.382 0.181 RESID 3 (E): HA 4.482 4.482 4.099 0.383 RESID 3 (E): CA 56.132 56.132 57.005 -0.873 RESID 3 (E): CB 29.284 29.284 29.768 -0.484 RESID 3 (E): H 8.275 8.275 8.594 -0.319 RESID 4 (I): HA 4.211 4.211 4.157 0.054 RESID 4 (I): CA 61.753 61.753 61.893 -0.140 RESID 4 (I): CB 39.574 39.574 39.002 0.572 RESID 4 (I): H 8.003 8.003 7.951 0.052 RESID 5 (I): HA 4.214 4.214 4.579 -0.365 RESID 5 (I): CA 61.756 61.756 61.093 0.663 RESID 5 (I): CB 39.106 39.106 38.849 0.257 RESID 5 (I): H 7.810 7.810 7.736 0.074 RESID 6 (G): CA 45.693 45.693 45.087 0.606 RESID 6 (G): H 8.225 8.225 8.049 0.176 RESID 7 (G): CA 45.509 45.509 44.789 0.720 RESID 7 (G): H 8.072 8.072 8.214 -0.142 RESID 8 (L): HA 4.495 4.495 4.177 0.318 RESID 8 (L): CA 55.551 55.551 55.054 0.497 RESID 8 (L): CB 43.092 43.092 41.492 1.600 RESID 8 (L): H 7.830 7.830 8.081 -0.251 RESID 9 (T): HA 4.407 4.407 4.420 -0.013 RESID 9 (T): CA 61.813 61.813 62.062 -0.249 RESID 9 (T): CB 70.065 70.065 67.662 2.403 RESID 9 (T): H 7.950 7.950 8.131 -0.181 RESID 10 (I): HA 4.604 4.604 4.632 -0.028 RESID 10 (I): CA 58.727 58.727 57.586 1.141 RESID 10 (I): CB 39.166 39.166 38.389 0.777 RESID 10 (I): H 7.704 7.704 7.626 0.078 RESID 11 (P): HA 4.699 4.699 4.712 -0.013 RESID 11 (P): CA 62.539 62.539 61.497 1.042 RESID 11 (P): CB 31.419 31.419 31.061 0.358 RESID 12 (P): HA 4.397 4.397 4.562 -0.165 RESID 12 (P): CA 65.575 65.575 62.757 2.818 RESID 12 (P): CB 31.651 31.651 30.513 1.138 RESID 13 (V): HA 3.906 3.906 4.184 -0.278 RESID 13 (V): CA 65.526 65.526 63.908 1.618 RESID 13 (V): CB 32.068 32.068 32.503 -0.435 RESID 13 (V): H 7.170 7.170 8.052 -0.882 RESID 14 (V): HA 3.666 3.666 3.748 -0.082 RESID 14 (V): CA 66.608 66.608 64.820 1.788 RESID 14 (V): CB 32.094 32.094 31.175 0.919 RESID 14 (V): H 7.270 7.270 8.273 -1.003 RESID 15 (A): HA 4.014 4.014 4.094 -0.080 RESID 15 (A): CA 54.676 54.676 54.984 -0.308 RESID 15 (A): CB 17.857 17.857 18.162 -0.305 RESID 15 (A): H 7.538 7.538 8.276 -0.738 RESID 16 (L): HA 4.159 4.159 4.134 0.025 RESID 16 (L): CA 58.556 58.556 57.607 0.949 RESID 16 (L): CB 42.076 42.076 41.874 0.202 RESID 16 (L): H 7.857 7.857 8.006 -0.149 RESID 17 (V): HA 3.629 3.629 3.667 -0.038 RESID 17 (V): CA 67.732 67.732 66.633 1.099 RESID 17 (V): CB 32.060 32.060 31.533 0.527 RESID 17 (V): H 8.136 8.136 7.718 0.418 RESID 18 (V): HA 3.645 3.645 3.642 0.003 RESID 18 (V): CA 67.868 67.868 66.013 1.855 RESID 18 (V): CB 32.143 32.143 31.564 0.579 RESID 18 (V): H 8.535 8.535 7.298 1.237 RESID 19 (M): HA 4.359 4.359 4.240 0.119 RESID 19 (M): CA 59.102 59.102 57.747 1.355 RESID 19 (M): CB 32.616 32.616 32.160 0.456 RESID 19 (M): H 8.788 8.788 7.612 1.176 RESID 20 (S): HA 4.359 4.359 4.396 -0.037 RESID 20 (S): CA 62.184 62.184 60.937 1.247 RESID 20 (S): CB 63.202 63.202 63.103 0.099 RESID 20 (S): H 8.348 8.348 8.337 0.011 RESID 21 (R): HA 4.277 4.277 4.081 0.196 RESID 21 (R): CA 58.972 58.972 59.668 -0.696 RESID 21 (R): CB 30.267 30.267 29.993 0.274 RESID 21 (R): H 8.134 8.134 7.612 0.522 RESID 22 (F): HA 4.560 4.560 4.360 0.200 RESID 22 (F): CA 61.080 61.080 61.755 -0.675 RESID 22 (F): CB 39.364 39.364 38.981 0.383 RESID 22 (F): H 8.414 8.414 7.750 0.664 RESID 23 (G): CA 47.190 47.190 47.176 0.014 RESID 23 (G): H 8.452 8.452 8.164 0.288 RESID 24 (F): HA 4.341 4.341 4.199 0.142 RESID 24 (F): CA 61.428 61.428 61.897 -0.469 RESID 24 (F): CB 39.448 39.448 39.103 0.345 RESID 24 (F): H 8.065 8.065 9.000 -0.935 RESID 25 (F): HA 4.234 4.234 4.146 0.088 RESID 25 (F): CA 61.230 61.230 60.937 0.293 RESID 25 (F): CB 38.920 38.920 38.972 -0.052 RESID 25 (F): H 8.097 8.097 8.465 -0.368 RESID 26 (A): HA 4.018 4.018 3.752 0.266 RESID 26 (A): CA 55.800 55.800 54.341 1.459 RESID 26 (A): CB 17.992 17.992 18.117 -0.125 RESID 26 (A): H 8.340 8.340 7.865 0.475 RESID 27 (H): HA 4.472 4.472 4.413 0.059 RESID 27 (H): CA 57.355 57.355 57.685 -0.330 RESID 27 (H): CB 28.320 28.320 30.856 -2.536 RESID 27 (H): H 7.743 7.743 7.339 0.404 RESID 28 (L): HA 4.285 4.285 4.275 0.010 RESID 28 (L): CA 55.890 55.890 54.387 1.503 RESID 28 (L): CB 43.092 43.092 41.636 1.456 RESID 28 (L): H 7.749 7.749 7.878 -0.129 RESID 29 (L): HA 4.513 4.513 4.555 -0.042 RESID 29 (L): CA 54.236 54.236 51.377 2.859 RESID 29 (L): CB 41.844 41.844 44.077 -2.233 RESID 29 (L): H 7.406 7.406 7.052 0.354 RESID 30 (P): HA 4.447 4.447 4.640 -0.193 RESID 30 (P): CA 63.810 63.810 62.402 1.408 RESID 30 (P): CB 31.840 31.840 32.328 -0.488 N HA C CA CB H RESID 3 (E): ----- 0.383 ----- -0.873 -0.484 -0.319 RESID 4 (I): ----- 0.054 ----- -0.140 0.572 0.052 RESID 5 (I): ----- -0.365 ----- 0.663 0.257 0.074 RESID 6 (G): ----- ----- ----- 0.606 ----- 0.176 RESID 7 (G): ----- ----- ----- 0.720 ----- -0.142 RESID 8 (L): ----- 0.318 ----- 0.497 1.600 -0.251 RESID 9 (T): ----- -0.013 ----- -0.249 2.403 -0.181 RESID 10 (I): ----- -0.028 ----- 1.141 0.777 0.078 RESID 11 (P): ----- -0.013 ----- 1.042 0.358 ----- RESID 12 (P): ----- -0.165 ----- 2.818 1.138 ----- RESID 13 (V): ----- -0.278 ----- 1.618 -0.435 -0.882 RESID 14 (V): ----- -0.082 ----- 1.788 0.919 -1.003 RESID 15 (A): ----- -0.080 ----- -0.308 -0.305 -0.738 RESID 16 (L): ----- 0.025 ----- 0.949 0.202 -0.149 RESID 17 (V): ----- -0.038 ----- 1.099 0.527 0.418 RESID 18 (V): ----- 0.003 ----- 1.855 0.579 1.237 RESID 19 (M): ----- 0.119 ----- 1.355 0.456 1.176 RESID 20 (S): ----- -0.037 ----- 1.247 0.099 0.011 RESID 21 (R): ----- 0.196 ----- -0.696 0.274 0.522 RESID 22 (F): ----- 0.200 ----- -0.675 0.383 0.664 RESID 23 (G): ----- ----- ----- 0.014 ----- 0.288 RESID 24 (F): ----- 0.142 ----- -0.469 0.345 -0.935 RESID 25 (F): ----- 0.088 ----- 0.293 -0.052 -0.368 RESID 26 (A): ----- 0.266 ----- 1.459 -0.125 0.475 RESID 27 (H): ----- 0.059 ----- -0.330 -2.536 0.404 RESID 28 (L): ----- 0.010 ----- 1.503 1.456 -0.129 RESID 29 (L): ----- -0.042 ----- 2.859 -2.233 0.354 RESID 30 (P): ----- -0.193 ----- 1.408 -0.488 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 32 Average Difference: -0.032 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 29 Average Difference: -0.715 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 26 Average Difference: -0.268 +/- 1.037 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 26 Average Difference: -0.039 +/- 0.567 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.475 -0.060 RESID 2 (T): CA 62.574 62.574 62.669 -0.095 RESID 2 (T): CB 70.078 70.078 69.179 0.899 RESID 2 (T): H 8.563 8.563 8.114 0.449 RESID 3 (E): HA 4.482 4.482 4.654 -0.172 RESID 3 (E): CA 56.132 56.132 56.136 -0.004 RESID 3 (E): CB 29.284 29.284 29.248 0.036 RESID 3 (E): H 8.275 8.275 8.915 -0.640 RESID 4 (I): HA 4.211 4.211 4.276 -0.065 RESID 4 (I): CA 61.753 61.753 60.437 1.316 RESID 4 (I): CB 39.574 39.574 39.935 -0.361 RESID 4 (I): H 8.003 8.003 7.749 0.254 RESID 5 (I): HA 4.214 4.214 4.272 -0.058 RESID 5 (I): CA 61.756 61.756 62.577 -0.821 RESID 5 (I): CB 39.106 39.106 38.252 0.854 RESID 5 (I): H 7.810 7.810 8.375 -0.565 RESID 6 (G): CA 45.693 45.693 44.567 1.126 RESID 6 (G): H 8.225 8.225 8.618 -0.393 RESID 7 (G): CA 45.509 45.509 45.428 0.081 RESID 7 (G): H 8.072 8.072 8.308 -0.236 RESID 8 (L): HA 4.495 4.495 4.747 -0.252 RESID 8 (L): CA 55.551 55.551 53.982 1.569 RESID 8 (L): CB 43.092 43.092 42.780 0.312 RESID 8 (L): H 7.830 7.830 7.950 -0.120 RESID 9 (T): HA 4.407 4.407 4.515 -0.108 RESID 9 (T): CA 61.813 61.813 62.082 -0.269 RESID 9 (T): CB 70.065 70.065 68.908 1.157 RESID 9 (T): H 7.950 7.950 8.068 -0.118 RESID 10 (I): HA 4.604 4.604 4.690 -0.086 RESID 10 (I): CA 58.727 58.727 57.750 0.977 RESID 10 (I): CB 39.166 39.166 37.883 1.283 RESID 10 (I): H 7.704 7.704 7.968 -0.264 RESID 11 (P): HA 4.699 4.699 4.710 -0.011 RESID 11 (P): CA 62.539 62.539 61.430 1.109 RESID 11 (P): CB 31.419 31.419 31.400 0.019 RESID 12 (P): HA 4.397 4.397 4.389 0.008 RESID 12 (P): CA 65.575 65.575 64.858 0.717 RESID 12 (P): CB 31.651 31.651 31.945 -0.294 RESID 13 (V): HA 3.906 3.906 3.810 0.096 RESID 13 (V): CA 65.526 65.526 65.766 -0.240 RESID 13 (V): CB 32.068 32.068 31.032 1.036 RESID 13 (V): H 7.170 7.170 8.014 -0.844 RESID 14 (V): HA 3.666 3.666 3.741 -0.075 RESID 14 (V): CA 66.608 66.608 65.280 1.328 RESID 14 (V): CB 32.094 32.094 31.530 0.564 RESID 14 (V): H 7.270 7.270 8.038 -0.768 RESID 15 (A): HA 4.014 4.014 4.061 -0.047 RESID 15 (A): CA 54.676 54.676 55.014 -0.338 RESID 15 (A): CB 17.857 17.857 18.222 -0.365 RESID 15 (A): H 7.538 7.538 7.348 0.190 RESID 16 (L): HA 4.159 4.159 4.054 0.105 RESID 16 (L): CA 58.556 58.556 57.730 0.826 RESID 16 (L): CB 42.076 42.076 42.309 -0.233 RESID 16 (L): H 7.857 7.857 8.056 -0.199 RESID 17 (V): HA 3.629 3.629 3.720 -0.091 RESID 17 (V): CA 67.732 67.732 66.438 1.294 RESID 17 (V): CB 32.060 32.060 31.638 0.422 RESID 17 (V): H 8.136 8.136 7.612 0.524 RESID 18 (V): HA 3.645 3.645 3.656 -0.011 RESID 18 (V): CA 67.868 67.868 66.307 1.561 RESID 18 (V): CB 32.143 32.143 31.617 0.526 RESID 18 (V): H 8.535 8.535 7.616 0.919 RESID 19 (M): HA 4.359 4.359 4.156 0.203 RESID 19 (M): CA 59.102 59.102 59.484 -0.382 RESID 19 (M): CB 32.616 32.616 32.808 -0.192 RESID 19 (M): H 8.788 8.788 7.624 1.164 RESID 20 (S): HA 4.359 4.359 4.587 -0.228 RESID 20 (S): CA 62.184 62.184 58.813 3.371 RESID 20 (S): CB 63.202 63.202 62.642 0.560 RESID 20 (S): H 8.348 8.348 7.890 0.458 RESID 21 (R): HA 4.277 4.277 4.499 -0.222 RESID 21 (R): CA 58.972 58.972 57.148 1.824 RESID 21 (R): CB 30.267 30.267 31.144 -0.877 RESID 21 (R): H 8.134 8.134 7.565 0.569 RESID 22 (F): HA 4.560 4.560 4.289 0.271 RESID 22 (F): CA 61.080 61.080 62.756 -1.676 RESID 22 (F): CB 39.364 39.364 39.333 0.031 RESID 22 (F): H 8.414 8.414 8.685 -0.271 RESID 23 (G): CA 47.190 47.190 47.322 -0.132 RESID 23 (G): H 8.452 8.452 8.425 0.027 RESID 24 (F): HA 4.341 4.341 4.389 -0.048 RESID 24 (F): CA 61.428 61.428 60.987 0.441 RESID 24 (F): CB 39.448 39.448 39.398 0.050 RESID 24 (F): H 8.065 8.065 8.131 -0.066 RESID 25 (F): HA 4.234 4.234 4.472 -0.238 RESID 25 (F): CA 61.230 61.230 59.050 2.180 RESID 25 (F): CB 38.920 38.920 40.599 -1.679 RESID 25 (F): H 8.097 8.097 7.753 0.344 RESID 26 (A): HA 4.018 4.018 4.444 -0.426 RESID 26 (A): CA 55.800 55.800 53.539 2.261 RESID 26 (A): CB 17.992 17.992 19.544 -1.552 RESID 26 (A): H 8.340 8.340 8.037 0.303 RESID 27 (H): HA 4.472 4.472 4.563 -0.091 RESID 27 (H): CA 57.355 57.355 57.507 -0.152 RESID 27 (H): CB 28.320 28.320 31.313 -2.993 RESID 27 (H): H 7.743 7.743 8.309 -0.566 RESID 28 (L): HA 4.285 4.285 4.444 -0.159 RESID 28 (L): CA 55.890 55.890 54.075 1.815 RESID 28 (L): CB 43.092 43.092 42.021 1.071 RESID 28 (L): H 7.749 7.749 7.569 0.180 RESID 29 (L): HA 4.513 4.513 4.697 -0.184 RESID 29 (L): CA 54.236 54.236 51.635 2.601 RESID 29 (L): CB 41.844 41.844 45.869 -4.025 RESID 29 (L): H 7.406 7.406 7.629 -0.223 RESID 30 (P): HA 4.447 4.447 4.690 -0.243 RESID 30 (P): CA 63.810 63.810 63.017 0.793 RESID 30 (P): CB 31.840 31.840 31.117 0.723 N HA C CA CB H RESID 3 (E): ----- -0.172 ----- -0.004 0.036 -0.640 RESID 4 (I): ----- -0.065 ----- 1.316 -0.361 0.254 RESID 5 (I): ----- -0.058 ----- -0.821 0.854 -0.565 RESID 6 (G): ----- ----- ----- 1.126 ----- -0.393 RESID 7 (G): ----- ----- ----- 0.081 ----- -0.236 RESID 8 (L): ----- -0.252 ----- 1.569 0.312 -0.120 RESID 9 (T): ----- -0.108 ----- -0.269 1.157 -0.118 RESID 10 (I): ----- -0.086 ----- 0.977 1.283 -0.264 RESID 11 (P): ----- -0.011 ----- 1.109 0.019 ----- RESID 12 (P): ----- 0.008 ----- 0.717 -0.294 ----- RESID 13 (V): ----- 0.096 ----- -0.240 1.036 -0.844 RESID 14 (V): ----- -0.075 ----- 1.328 0.564 -0.768 RESID 15 (A): ----- -0.047 ----- -0.338 -0.365 0.190 RESID 16 (L): ----- 0.105 ----- 0.826 -0.233 -0.199 RESID 17 (V): ----- -0.091 ----- 1.294 0.422 0.524 RESID 18 (V): ----- -0.011 ----- 1.561 0.526 0.919 RESID 19 (M): ----- 0.203 ----- -0.382 -0.192 1.164 RESID 20 (S): ----- -0.228 ----- 3.371 0.560 0.458 RESID 21 (R): ----- -0.222 ----- 1.824 -0.877 0.569 RESID 22 (F): ----- 0.271 ----- -1.676 0.031 -0.271 RESID 23 (G): ----- ----- ----- -0.132 ----- 0.027 RESID 24 (F): ----- -0.048 ----- 0.441 0.050 -0.066 RESID 25 (F): ----- -0.238 ----- 2.180 -1.679 0.344 RESID 26 (A): ----- -0.426 ----- 2.261 -1.552 0.303 RESID 27 (H): ----- -0.091 ----- -0.152 -2.993 -0.566 RESID 28 (L): ----- -0.159 ----- 1.815 1.071 0.180 RESID 29 (L): ----- -0.184 ----- 2.601 -4.025 -0.223 RESID 30 (P): ----- -0.243 ----- 0.793 0.723 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 32 Average Difference: 0.020 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 29 Average Difference: -0.796 +/- 1.129 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 26 Average Difference: 0.116 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 26 Average Difference: -0.004 +/- 0.505 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.519 -0.104 RESID 2 (T): CA 62.574 62.574 62.066 0.508 RESID 2 (T): CB 70.078 70.078 69.408 0.670 RESID 2 (T): H 8.563 8.563 8.241 0.322 RESID 3 (E): HA 4.482 4.482 4.592 -0.110 RESID 3 (E): CA 56.132 56.132 57.097 -0.965 RESID 3 (E): CB 29.284 29.284 31.091 -1.807 RESID 3 (E): H 8.275 8.275 8.260 0.015 RESID 4 (I): HA 4.211 4.211 4.308 -0.097 RESID 4 (I): CA 61.753 61.753 59.821 1.932 RESID 4 (I): CB 39.574 39.574 40.408 -0.834 RESID 4 (I): H 8.003 8.003 7.994 0.009 RESID 5 (I): HA 4.214 4.214 4.108 0.106 RESID 5 (I): CA 61.756 61.756 61.795 -0.040 RESID 5 (I): CB 39.106 39.106 36.263 2.843 RESID 5 (I): H 7.810 7.810 8.390 -0.580 RESID 6 (G): CA 45.693 45.693 44.735 0.958 RESID 6 (G): H 8.225 8.225 8.625 -0.400 RESID 7 (G): CA 45.509 45.509 44.915 0.594 RESID 7 (G): H 8.072 8.072 8.317 -0.245 RESID 8 (L): HA 4.495 4.495 4.105 0.390 RESID 8 (L): CA 55.551 55.551 55.628 -0.077 RESID 8 (L): CB 43.092 43.092 41.843 1.249 RESID 8 (L): H 7.830 7.830 8.167 -0.337 RESID 9 (T): HA 4.407 4.407 4.519 -0.112 RESID 9 (T): CA 61.813 61.813 60.974 0.839 RESID 9 (T): CB 70.065 70.065 68.969 1.096 RESID 9 (T): H 7.950 7.950 8.101 -0.151 RESID 10 (I): HA 4.604 4.604 4.427 0.177 RESID 10 (I): CA 58.727 58.727 59.450 -0.723 RESID 10 (I): CB 39.166 39.166 37.542 1.624 RESID 10 (I): H 7.704 7.704 7.749 -0.045 RESID 11 (P): HA 4.699 4.699 4.646 0.053 RESID 11 (P): CA 62.539 62.539 61.489 1.050 RESID 11 (P): CB 31.419 31.419 31.302 0.117 RESID 12 (P): HA 4.397 4.397 4.399 -0.002 RESID 12 (P): CA 65.575 65.575 64.087 1.488 RESID 12 (P): CB 31.651 31.651 31.755 -0.104 RESID 13 (V): HA 3.906 3.906 3.671 0.235 RESID 13 (V): CA 65.526 65.526 65.972 -0.446 RESID 13 (V): CB 32.068 32.068 31.389 0.679 RESID 13 (V): H 7.170 7.170 8.090 -0.920 RESID 14 (V): HA 3.666 3.666 3.683 -0.017 RESID 14 (V): CA 66.608 66.608 65.507 1.101 RESID 14 (V): CB 32.094 32.094 30.060 2.034 RESID 14 (V): H 7.270 7.270 7.384 -0.114 RESID 15 (A): HA 4.014 4.014 4.133 -0.119 RESID 15 (A): CA 54.676 54.676 54.741 -0.065 RESID 15 (A): CB 17.857 17.857 18.323 -0.466 RESID 15 (A): H 7.538 7.538 7.570 -0.032 RESID 16 (L): HA 4.159 4.159 4.008 0.151 RESID 16 (L): CA 58.556 58.556 58.236 0.320 RESID 16 (L): CB 42.076 42.076 42.011 0.065 RESID 16 (L): H 7.857 7.857 7.776 0.081 RESID 17 (V): HA 3.629 3.629 3.613 0.016 RESID 17 (V): CA 67.732 67.732 67.016 0.716 RESID 17 (V): CB 32.060 32.060 31.109 0.951 RESID 17 (V): H 8.136 8.136 8.283 -0.147 RESID 18 (V): HA 3.645 3.645 3.667 -0.022 RESID 18 (V): CA 67.868 67.868 66.917 0.951 RESID 18 (V): CB 32.143 32.143 31.553 0.590 RESID 18 (V): H 8.535 8.535 7.473 1.062 RESID 19 (M): HA 4.359 4.359 4.115 0.244 RESID 19 (M): CA 59.102 59.102 58.786 0.316 RESID 19 (M): CB 32.616 32.616 32.093 0.523 RESID 19 (M): H 8.788 8.788 7.910 0.878 RESID 20 (S): HA 4.359 4.359 4.148 0.211 RESID 20 (S): CA 62.184 62.184 61.729 0.455 RESID 20 (S): CB 63.202 63.202 62.898 0.304 RESID 20 (S): H 8.348 8.348 8.063 0.285 RESID 21 (R): HA 4.277 4.277 4.062 0.215 RESID 21 (R): CA 58.972 58.972 59.450 -0.478 RESID 21 (R): CB 30.267 30.267 30.169 0.098 RESID 21 (R): H 8.134 8.134 7.974 0.160 RESID 22 (F): HA 4.560 4.560 4.342 0.218 RESID 22 (F): CA 61.080 61.080 61.772 -0.692 RESID 22 (F): CB 39.364 39.364 38.917 0.447 RESID 22 (F): H 8.414 8.414 7.923 0.491 RESID 23 (G): CA 47.190 47.190 47.056 0.134 RESID 23 (G): H 8.452 8.452 7.886 0.566 RESID 24 (F): HA 4.341 4.341 4.087 0.254 RESID 24 (F): CA 61.428 61.428 62.148 -0.720 RESID 24 (F): CB 39.448 39.448 39.161 0.287 RESID 24 (F): H 8.065 8.065 8.661 -0.596 RESID 25 (F): HA 4.234 4.234 4.103 0.131 RESID 25 (F): CA 61.230 61.230 60.926 0.304 RESID 25 (F): CB 38.920 38.920 38.708 0.212 RESID 25 (F): H 8.097 8.097 8.469 -0.372 RESID 26 (A): HA 4.018 4.018 4.126 -0.108 RESID 26 (A): CA 55.800 55.800 54.520 1.280 RESID 26 (A): CB 17.992 17.992 18.814 -0.822 RESID 26 (A): H 8.340 8.340 7.699 0.641 RESID 27 (H): HA 4.472 4.472 4.361 0.111 RESID 27 (H): CA 57.355 57.355 58.607 -1.252 RESID 27 (H): CB 28.320 28.320 29.733 -1.413 RESID 27 (H): H 7.743 7.743 8.329 -0.586 RESID 28 (L): HA 4.285 4.285 4.329 -0.044 RESID 28 (L): CA 55.890 55.890 54.422 1.468 RESID 28 (L): CB 43.092 43.092 42.097 0.995 RESID 28 (L): H 7.749 7.749 7.736 0.013 RESID 29 (L): HA 4.513 4.513 4.133 0.380 RESID 29 (L): CA 54.236 54.236 54.768 -0.532 RESID 29 (L): CB 41.844 41.844 42.276 -0.432 RESID 29 (L): H 7.406 7.406 7.370 0.036 RESID 30 (P): HA 4.447 4.447 4.874 -0.427 RESID 30 (P): CA 63.810 63.810 63.252 0.558 RESID 30 (P): CB 31.840 31.840 30.641 1.199 N HA C CA CB H RESID 3 (E): ----- -0.110 ----- -0.965 -1.807 0.015 RESID 4 (I): ----- -0.097 ----- 1.932 -0.834 0.009 RESID 5 (I): ----- 0.106 ----- -0.040 2.843 -0.580 RESID 6 (G): ----- ----- ----- 0.958 ----- -0.400 RESID 7 (G): ----- ----- ----- 0.594 ----- -0.245 RESID 8 (L): ----- 0.390 ----- -0.077 1.249 -0.337 RESID 9 (T): ----- -0.112 ----- 0.839 1.096 -0.151 RESID 10 (I): ----- 0.177 ----- -0.723 1.624 -0.045 RESID 11 (P): ----- 0.053 ----- 1.050 0.117 ----- RESID 12 (P): ----- -0.002 ----- 1.488 -0.104 ----- RESID 13 (V): ----- 0.235 ----- -0.446 0.679 -0.920 RESID 14 (V): ----- -0.017 ----- 1.101 2.034 -0.114 RESID 15 (A): ----- -0.119 ----- -0.065 -0.466 -0.032 RESID 16 (L): ----- 0.151 ----- 0.320 0.065 0.081 RESID 17 (V): ----- 0.016 ----- 0.716 0.951 -0.147 RESID 18 (V): ----- -0.022 ----- 0.951 0.590 1.062 RESID 19 (M): ----- 0.244 ----- 0.316 0.523 0.878 RESID 20 (S): ----- 0.211 ----- 0.455 0.304 0.285 RESID 21 (R): ----- 0.215 ----- -0.478 0.098 0.160 RESID 22 (F): ----- 0.218 ----- -0.692 0.447 0.491 RESID 23 (G): ----- ----- ----- 0.134 ----- 0.566 RESID 24 (F): ----- 0.254 ----- -0.720 0.287 -0.596 RESID 25 (F): ----- 0.131 ----- 0.304 0.212 -0.372 RESID 26 (A): ----- -0.108 ----- 1.280 -0.822 0.641 RESID 27 (H): ----- 0.111 ----- -1.252 -1.413 -0.586 RESID 28 (L): ----- -0.044 ----- 1.468 0.995 0.013 RESID 29 (L): ----- 0.380 ----- -0.532 -0.432 0.036 RESID 30 (P): ----- -0.427 ----- 0.558 1.199 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 32 Average Difference: -0.100 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.857 ppm Count: 29 Average Difference: -0.310 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 1.074 ppm Count: 26 Average Difference: -0.389 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 26 Average Difference: -0.001 +/- 0.469 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.347 0.068 RESID 2 (T): CA 62.574 62.574 61.748 0.826 RESID 2 (T): CB 70.078 70.078 69.128 0.950 RESID 2 (T): H 8.563 8.563 7.951 0.612 RESID 3 (E): HA 4.482 4.482 4.407 0.075 RESID 3 (E): CA 56.132 56.132 56.159 -0.027 RESID 3 (E): CB 29.284 29.284 31.081 -1.797 RESID 3 (E): H 8.275 8.275 8.132 0.143 RESID 4 (I): HA 4.211 4.211 4.073 0.138 RESID 4 (I): CA 61.753 61.753 62.571 -0.818 RESID 4 (I): CB 39.574 39.574 38.727 0.847 RESID 4 (I): H 8.003 8.003 8.607 -0.604 RESID 5 (I): HA 4.214 4.214 4.370 -0.156 RESID 5 (I): CA 61.756 61.756 60.786 0.970 RESID 5 (I): CB 39.106 39.106 37.497 1.609 RESID 5 (I): H 7.810 7.810 7.588 0.222 RESID 6 (G): CA 45.693 45.693 45.651 0.042 RESID 6 (G): H 8.225 8.225 8.589 -0.364 RESID 7 (G): CA 45.509 45.509 44.361 1.148 RESID 7 (G): H 8.072 8.072 7.958 0.114 RESID 8 (L): HA 4.495 4.495 4.415 0.080 RESID 8 (L): CA 55.551 55.551 56.127 -0.576 RESID 8 (L): CB 43.092 43.092 41.880 1.212 RESID 8 (L): H 7.830 7.830 8.465 -0.635 RESID 9 (T): HA 4.407 4.407 4.433 -0.026 RESID 9 (T): CA 61.813 61.813 61.013 0.800 RESID 9 (T): CB 70.065 70.065 68.358 1.707 RESID 9 (T): H 7.950 7.950 7.868 0.082 RESID 10 (I): HA 4.604 4.604 4.531 0.073 RESID 10 (I): CA 58.727 58.727 58.734 -0.007 RESID 10 (I): CB 39.166 39.166 38.023 1.143 RESID 10 (I): H 7.704 7.704 7.985 -0.281 RESID 11 (P): HA 4.699 4.699 4.671 0.028 RESID 11 (P): CA 62.539 62.539 61.503 1.036 RESID 11 (P): CB 31.419 31.419 31.348 0.071 RESID 12 (P): HA 4.397 4.397 4.332 0.065 RESID 12 (P): CA 65.575 65.575 64.761 0.814 RESID 12 (P): CB 31.651 31.651 31.730 -0.079 RESID 13 (V): HA 3.906 3.906 3.791 0.115 RESID 13 (V): CA 65.526 65.526 65.935 -0.409 RESID 13 (V): CB 32.068 32.068 31.123 0.945 RESID 13 (V): H 7.170 7.170 8.265 -1.095 RESID 14 (V): HA 3.666 3.666 3.602 0.064 RESID 14 (V): CA 66.608 66.608 66.596 0.013 RESID 14 (V): CB 32.094 32.094 31.474 0.620 RESID 14 (V): H 7.270 7.270 7.540 -0.270 RESID 15 (A): HA 4.014 4.014 4.047 -0.033 RESID 15 (A): CA 54.676 54.676 55.093 -0.417 RESID 15 (A): CB 17.857 17.857 18.317 -0.460 RESID 15 (A): H 7.538 7.538 7.454 0.084 RESID 16 (L): HA 4.159 4.159 4.068 0.091 RESID 16 (L): CA 58.556 58.556 57.889 0.667 RESID 16 (L): CB 42.076 42.076 42.099 -0.023 RESID 16 (L): H 7.857 7.857 7.815 0.042 RESID 17 (V): HA 3.629 3.629 3.635 -0.006 RESID 17 (V): CA 67.732 67.732 67.160 0.572 RESID 17 (V): CB 32.060 32.060 31.227 0.833 RESID 17 (V): H 8.136 8.136 7.822 0.314 RESID 18 (V): HA 3.645 3.645 3.637 0.008 RESID 18 (V): CA 67.868 67.868 66.338 1.530 RESID 18 (V): CB 32.143 32.143 31.664 0.479 RESID 18 (V): H 8.535 8.535 7.703 0.832 RESID 19 (M): HA 4.359 4.359 4.210 0.149 RESID 19 (M): CA 59.102 59.102 58.180 0.922 RESID 19 (M): CB 32.616 32.616 32.513 0.103 RESID 19 (M): H 8.788 8.788 7.845 0.943 RESID 20 (S): HA 4.359 4.359 4.221 0.138 RESID 20 (S): CA 62.184 62.184 61.438 0.746 RESID 20 (S): CB 63.202 63.202 63.082 0.120 RESID 20 (S): H 8.348 8.348 8.127 0.221 RESID 21 (R): HA 4.277 4.277 4.202 0.075 RESID 21 (R): CA 58.972 58.972 58.502 0.470 RESID 21 (R): CB 30.267 30.267 29.889 0.378 RESID 21 (R): H 8.134 8.134 7.699 0.435 RESID 22 (F): HA 4.560 4.560 4.419 0.141 RESID 22 (F): CA 61.080 61.080 61.659 -0.579 RESID 22 (F): CB 39.364 39.364 38.965 0.399 RESID 22 (F): H 8.414 8.414 7.928 0.486 RESID 23 (G): CA 47.190 47.190 47.405 -0.215 RESID 23 (G): H 8.452 8.452 8.239 0.213 RESID 24 (F): HA 4.341 4.341 4.162 0.179 RESID 24 (F): CA 61.428 61.428 61.544 -0.116 RESID 24 (F): CB 39.448 39.448 39.273 0.175 RESID 24 (F): H 8.065 8.065 7.787 0.278 RESID 25 (F): HA 4.234 4.234 4.033 0.201 RESID 25 (F): CA 61.230 61.230 62.175 -0.945 RESID 25 (F): CB 38.920 38.920 38.341 0.579 RESID 25 (F): H 8.097 8.097 7.911 0.186 RESID 26 (A): HA 4.018 4.018 4.033 -0.015 RESID 26 (A): CA 55.800 55.800 54.693 1.107 RESID 26 (A): CB 17.992 17.992 18.306 -0.314 RESID 26 (A): H 8.340 8.340 8.117 0.223 RESID 27 (H): HA 4.472 4.472 4.279 0.193 RESID 27 (H): CA 57.355 57.355 59.343 -1.988 RESID 27 (H): CB 28.320 28.320 29.765 -1.444 RESID 27 (H): H 7.743 7.743 7.749 -0.006 RESID 28 (L): HA 4.285 4.285 4.254 0.031 RESID 28 (L): CA 55.890 55.890 56.524 -0.634 RESID 28 (L): CB 43.092 43.092 43.263 -0.171 RESID 28 (L): H 7.749 7.749 7.551 0.198 RESID 29 (L): HA 4.513 4.513 4.737 -0.224 RESID 29 (L): CA 54.236 54.236 52.413 1.823 RESID 29 (L): CB 41.844 41.844 43.764 -1.920 RESID 29 (L): H 7.406 7.406 8.192 -0.786 RESID 30 (P): HA 4.447 4.447 4.554 -0.107 RESID 30 (P): CA 63.810 63.810 63.045 0.765 RESID 30 (P): CB 31.840 31.840 30.578 1.262 N HA C CA CB H RESID 3 (E): ----- 0.075 ----- -0.027 -1.797 0.143 RESID 4 (I): ----- 0.138 ----- -0.818 0.847 -0.604 RESID 5 (I): ----- -0.156 ----- 0.970 1.609 0.222 RESID 6 (G): ----- ----- ----- 0.042 ----- -0.364 RESID 7 (G): ----- ----- ----- 1.148 ----- 0.114 RESID 8 (L): ----- 0.080 ----- -0.576 1.212 -0.635 RESID 9 (T): ----- -0.026 ----- 0.800 1.707 0.082 RESID 10 (I): ----- 0.073 ----- -0.007 1.143 -0.281 RESID 11 (P): ----- 0.028 ----- 1.036 0.071 ----- RESID 12 (P): ----- 0.065 ----- 0.814 -0.079 ----- RESID 13 (V): ----- 0.115 ----- -0.409 0.945 -1.095 RESID 14 (V): ----- 0.064 ----- 0.013 0.620 -0.270 RESID 15 (A): ----- -0.033 ----- -0.417 -0.460 0.084 RESID 16 (L): ----- 0.091 ----- 0.667 -0.023 0.042 RESID 17 (V): ----- -0.006 ----- 0.572 0.833 0.314 RESID 18 (V): ----- 0.008 ----- 1.530 0.479 0.832 RESID 19 (M): ----- 0.149 ----- 0.922 0.103 0.943 RESID 20 (S): ----- 0.138 ----- 0.746 0.120 0.221 RESID 21 (R): ----- 0.075 ----- 0.470 0.378 0.435 RESID 22 (F): ----- 0.141 ----- -0.579 0.399 0.486 RESID 23 (G): ----- ----- ----- -0.215 ----- 0.213 RESID 24 (F): ----- 0.179 ----- -0.116 0.175 0.278 RESID 25 (F): ----- 0.201 ----- -0.945 0.579 0.186 RESID 26 (A): ----- -0.015 ----- 1.107 -0.314 0.223 RESID 27 (H): ----- 0.193 ----- -1.988 -1.444 -0.006 RESID 28 (L): ----- 0.031 ----- -0.634 -0.171 0.198 RESID 29 (L): ----- -0.224 ----- 1.823 -1.920 -0.786 RESID 30 (P): ----- -0.107 ----- 0.765 1.262 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 32 Average Difference: -0.085 +/- 0.122 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.875 ppm Count: 29 Average Difference: -0.259 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 26 Average Difference: -0.278 +/- 0.932 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 26 Average Difference: -0.061 +/- 0.475 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.358 0.057 RESID 2 (T): CA 62.574 62.574 61.940 0.634 RESID 2 (T): CB 70.078 70.078 70.457 -0.379 RESID 2 (T): H 8.563 8.563 8.093 0.470 RESID 3 (E): HA 4.482 4.482 4.495 -0.013 RESID 3 (E): CA 56.132 56.132 56.245 -0.113 RESID 3 (E): CB 29.284 29.284 28.749 0.535 RESID 3 (E): H 8.275 8.275 8.672 -0.397 RESID 4 (I): HA 4.211 4.211 3.988 0.223 RESID 4 (I): CA 61.753 61.753 62.280 -0.527 RESID 4 (I): CB 39.574 39.574 38.865 0.709 RESID 4 (I): H 8.003 8.003 7.976 0.027 RESID 5 (I): HA 4.214 4.214 4.153 0.061 RESID 5 (I): CA 61.756 61.756 61.411 0.345 RESID 5 (I): CB 39.106 39.106 37.731 1.375 RESID 5 (I): H 7.810 7.810 7.829 -0.019 RESID 6 (G): CA 45.693 45.693 44.617 1.076 RESID 6 (G): H 8.225 8.225 7.982 0.243 RESID 7 (G): CA 45.509 45.509 45.080 0.430 RESID 7 (G): H 8.072 8.072 8.738 -0.666 RESID 8 (L): HA 4.495 4.495 4.778 -0.283 RESID 8 (L): CA 55.551 55.551 54.903 0.648 RESID 8 (L): CB 43.092 43.092 42.209 0.883 RESID 8 (L): H 7.830 7.830 8.327 -0.497 RESID 9 (T): HA 4.407 4.407 4.063 0.344 RESID 9 (T): CA 61.813 61.813 62.569 -0.756 RESID 9 (T): CB 70.065 70.065 68.887 1.178 RESID 9 (T): H 7.950 7.950 7.771 0.179 RESID 10 (I): HA 4.604 4.604 4.495 0.109 RESID 10 (I): CA 58.727 58.727 59.587 -0.860 RESID 10 (I): CB 39.166 39.166 37.329 1.837 RESID 10 (I): H 7.704 7.704 8.042 -0.338 RESID 11 (P): HA 4.699 4.699 4.910 -0.211 RESID 11 (P): CA 62.539 62.539 61.556 0.983 RESID 11 (P): CB 31.419 31.419 31.512 -0.094 RESID 12 (P): HA 4.397 4.397 4.549 -0.152 RESID 12 (P): CA 65.575 65.575 62.947 2.628 RESID 12 (P): CB 31.651 31.651 30.165 1.486 RESID 13 (V): HA 3.906 3.906 4.161 -0.255 RESID 13 (V): CA 65.526 65.526 63.515 2.011 RESID 13 (V): CB 32.068 32.068 33.496 -1.428 RESID 13 (V): H 7.170 7.170 8.157 -0.987 RESID 14 (V): HA 3.666 3.666 3.727 -0.061 RESID 14 (V): CA 66.608 66.608 65.782 0.826 RESID 14 (V): CB 32.094 32.094 30.818 1.276 RESID 14 (V): H 7.270 7.270 7.833 -0.563 RESID 15 (A): HA 4.014 4.014 3.995 0.019 RESID 15 (A): CA 54.676 54.676 55.162 -0.486 RESID 15 (A): CB 17.857 17.857 18.360 -0.503 RESID 15 (A): H 7.538 7.538 8.413 -0.875 RESID 16 (L): HA 4.159 4.159 4.091 0.068 RESID 16 (L): CA 58.556 58.556 57.740 0.816 RESID 16 (L): CB 42.076 42.076 42.138 -0.062 RESID 16 (L): H 7.857 7.857 7.797 0.060 RESID 17 (V): HA 3.629 3.629 3.652 -0.023 RESID 17 (V): CA 67.732 67.732 66.790 0.942 RESID 17 (V): CB 32.060 32.060 31.405 0.655 RESID 17 (V): H 8.136 8.136 7.501 0.635 RESID 18 (V): HA 3.645 3.645 3.560 0.085 RESID 18 (V): CA 67.868 67.868 66.758 1.110 RESID 18 (V): CB 32.143 32.143 31.664 0.479 RESID 18 (V): H 8.535 8.535 7.565 0.970 RESID 19 (M): HA 4.359 4.359 4.132 0.227 RESID 19 (M): CA 59.102 59.102 58.459 0.643 RESID 19 (M): CB 32.616 32.616 32.337 0.279 RESID 19 (M): H 8.788 8.788 8.096 0.692 RESID 20 (S): HA 4.359 4.359 4.247 0.112 RESID 20 (S): CA 62.184 62.184 62.868 -0.685 RESID 20 (S): CB 63.202 63.202 62.978 0.224 RESID 20 (S): H 8.348 8.348 8.585 -0.237 RESID 21 (R): HA 4.277 4.277 4.181 0.096 RESID 21 (R): CA 58.972 58.972 59.865 -0.893 RESID 21 (R): CB 30.267 30.267 30.228 0.039 RESID 21 (R): H 8.134 8.134 7.882 0.252 RESID 22 (F): HA 4.560 4.560 4.352 0.208 RESID 22 (F): CA 61.080 61.080 61.494 -0.414 RESID 22 (F): CB 39.364 39.364 39.180 0.184 RESID 22 (F): H 8.414 8.414 7.932 0.482 RESID 23 (G): CA 47.190 47.190 47.480 -0.290 RESID 23 (G): H 8.452 8.452 8.807 -0.355 RESID 24 (F): HA 4.341 4.341 4.278 0.063 RESID 24 (F): CA 61.428 61.428 61.501 -0.073 RESID 24 (F): CB 39.448 39.448 39.383 0.066 RESID 24 (F): H 8.065 8.065 8.754 -0.689 RESID 25 (F): HA 4.234 4.234 4.193 0.041 RESID 25 (F): CA 61.230 61.230 61.777 -0.547 RESID 25 (F): CB 38.920 38.920 38.664 0.256 RESID 25 (F): H 8.097 8.097 8.402 -0.305 RESID 26 (A): HA 4.018 4.018 4.003 0.015 RESID 26 (A): CA 55.800 55.800 54.590 1.210 RESID 26 (A): CB 17.992 17.992 18.515 -0.522 RESID 26 (A): H 8.340 8.340 8.013 0.327 RESID 27 (H): HA 4.472 4.472 4.683 -0.211 RESID 27 (H): CA 57.355 57.355 54.999 2.356 RESID 27 (H): CB 28.320 28.320 29.460 -1.140 RESID 27 (H): H 7.743 7.743 7.926 -0.183 RESID 28 (L): HA 4.285 4.285 4.109 0.176 RESID 28 (L): CA 55.890 55.890 55.400 0.490 RESID 28 (L): CB 43.092 43.092 43.019 0.073 RESID 28 (L): H 7.749 7.749 7.430 0.319 RESID 29 (L): HA 4.513 4.513 4.489 0.024 RESID 29 (L): CA 54.236 54.236 52.637 1.599 RESID 29 (L): CB 41.844 41.844 40.921 0.923 RESID 29 (L): H 7.406 7.406 7.564 -0.158 RESID 30 (P): HA 4.447 4.447 4.538 -0.091 RESID 30 (P): CA 63.810 63.810 63.191 0.620 RESID 30 (P): CB 31.840 31.840 31.485 0.355 N HA C CA CB H RESID 3 (E): ----- -0.013 ----- -0.113 0.535 -0.397 RESID 4 (I): ----- 0.223 ----- -0.527 0.709 0.027 RESID 5 (I): ----- 0.061 ----- 0.345 1.375 -0.019 RESID 6 (G): ----- ----- ----- 1.076 ----- 0.243 RESID 7 (G): ----- ----- ----- 0.430 ----- -0.666 RESID 8 (L): ----- -0.283 ----- 0.648 0.883 -0.497 RESID 9 (T): ----- 0.344 ----- -0.756 1.178 0.179 RESID 10 (I): ----- 0.109 ----- -0.860 1.837 -0.338 RESID 11 (P): ----- -0.211 ----- 0.983 -0.094 ----- RESID 12 (P): ----- -0.152 ----- 2.628 1.486 ----- RESID 13 (V): ----- -0.255 ----- 2.011 -1.428 -0.987 RESID 14 (V): ----- -0.061 ----- 0.826 1.276 -0.563 RESID 15 (A): ----- 0.019 ----- -0.486 -0.503 -0.875 RESID 16 (L): ----- 0.068 ----- 0.816 -0.062 0.060 RESID 17 (V): ----- -0.023 ----- 0.942 0.655 0.635 RESID 18 (V): ----- 0.085 ----- 1.110 0.479 0.970 RESID 19 (M): ----- 0.227 ----- 0.643 0.279 0.692 RESID 20 (S): ----- 0.112 ----- -0.685 0.224 -0.237 RESID 21 (R): ----- 0.096 ----- -0.893 0.039 0.252 RESID 22 (F): ----- 0.208 ----- -0.414 0.184 0.482 RESID 23 (G): ----- ----- ----- -0.290 ----- -0.355 RESID 24 (F): ----- 0.063 ----- -0.073 0.066 -0.689 RESID 25 (F): ----- 0.041 ----- -0.547 0.256 -0.305 RESID 26 (A): ----- 0.015 ----- 1.210 -0.522 0.327 RESID 27 (H): ----- -0.211 ----- 2.356 -1.140 -0.183 RESID 28 (L): ----- 0.176 ----- 0.490 0.073 0.319 RESID 29 (L): ----- 0.024 ----- 1.599 0.923 -0.158 RESID 30 (P): ----- -0.091 ----- 0.620 0.355 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 32 Average Difference: -0.020 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 29 Average Difference: -0.473 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 0.831 ppm Count: 26 Average Difference: -0.334 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 26 Average Difference: 0.062 +/- 0.505 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.500 -0.085 RESID 2 (T): CA 62.574 62.574 61.445 1.129 RESID 2 (T): CB 70.078 70.078 69.432 0.646 RESID 2 (T): H 8.563 8.563 8.230 0.333 RESID 3 (E): HA 4.482 4.482 4.425 0.057 RESID 3 (E): CA 56.132 56.132 56.338 -0.206 RESID 3 (E): CB 29.284 29.284 28.561 0.723 RESID 3 (E): H 8.275 8.275 8.730 -0.455 RESID 4 (I): HA 4.211 4.211 3.977 0.234 RESID 4 (I): CA 61.753 61.753 62.308 -0.555 RESID 4 (I): CB 39.574 39.574 39.044 0.530 RESID 4 (I): H 8.003 8.003 7.679 0.324 RESID 5 (I): HA 4.214 4.214 4.281 -0.067 RESID 5 (I): CA 61.756 61.756 61.354 0.402 RESID 5 (I): CB 39.106 39.106 36.604 2.502 RESID 5 (I): H 7.810 7.810 7.719 0.091 RESID 6 (G): CA 45.693 45.693 45.120 0.573 RESID 6 (G): H 8.225 8.225 7.802 0.423 RESID 7 (G): CA 45.509 45.509 45.248 0.261 RESID 7 (G): H 8.072 8.072 8.395 -0.323 RESID 8 (L): HA 4.495 4.495 4.732 -0.237 RESID 8 (L): CA 55.551 55.551 54.730 0.821 RESID 8 (L): CB 43.092 43.092 42.754 0.338 RESID 8 (L): H 7.830 7.830 8.105 -0.275 RESID 9 (T): HA 4.407 4.407 4.551 -0.144 RESID 9 (T): CA 61.813 61.813 62.445 -0.632 RESID 9 (T): CB 70.065 70.065 68.695 1.370 RESID 9 (T): H 7.950 7.950 8.156 -0.206 RESID 10 (I): HA 4.604 4.604 4.627 -0.023 RESID 10 (I): CA 58.727 58.727 57.491 1.236 RESID 10 (I): CB 39.166 39.166 39.197 -0.031 RESID 10 (I): H 7.704 7.704 7.221 0.483 RESID 11 (P): HA 4.699 4.699 4.696 0.003 RESID 11 (P): CA 62.539 62.539 61.482 1.057 RESID 11 (P): CB 31.419 31.419 31.162 0.257 RESID 12 (P): HA 4.397 4.397 4.611 -0.214 RESID 12 (P): CA 65.575 65.575 62.405 3.170 RESID 12 (P): CB 31.651 31.651 30.421 1.230 RESID 13 (V): HA 3.906 3.906 3.758 0.148 RESID 13 (V): CA 65.526 65.526 65.520 0.006 RESID 13 (V): CB 32.068 32.068 32.203 -0.135 RESID 13 (V): H 7.170 7.170 8.067 -0.897 RESID 14 (V): HA 3.666 3.666 3.761 -0.095 RESID 14 (V): CA 66.608 66.608 65.864 0.744 RESID 14 (V): CB 32.094 32.094 31.123 0.971 RESID 14 (V): H 7.270 7.270 8.030 -0.760 RESID 15 (A): HA 4.014 4.014 4.089 -0.075 RESID 15 (A): CA 54.676 54.676 54.661 0.015 RESID 15 (A): CB 17.857 17.857 18.244 -0.387 RESID 15 (A): H 7.538 7.538 7.779 -0.241 RESID 16 (L): HA 4.159 4.159 4.134 0.025 RESID 16 (L): CA 58.556 58.556 57.726 0.830 RESID 16 (L): CB 42.076 42.076 42.340 -0.264 RESID 16 (L): H 7.857 7.857 7.759 0.098 RESID 17 (V): HA 3.629 3.629 3.788 -0.159 RESID 17 (V): CA 67.732 67.732 66.482 1.250 RESID 17 (V): CB 32.060 32.060 31.167 0.893 RESID 17 (V): H 8.136 8.136 7.718 0.418 RESID 18 (V): HA 3.645 3.645 3.751 -0.106 RESID 18 (V): CA 67.868 67.868 66.606 1.262 RESID 18 (V): CB 32.143 32.143 31.291 0.853 RESID 18 (V): H 8.535 8.535 7.539 0.996 RESID 19 (M): HA 4.359 4.359 4.109 0.249 RESID 19 (M): CA 59.102 59.102 59.774 -0.672 RESID 19 (M): CB 32.616 32.616 32.745 -0.129 RESID 19 (M): H 8.788 8.788 8.180 0.608 RESID 20 (S): HA 4.359 4.359 4.237 0.122 RESID 20 (S): CA 62.184 62.184 61.965 0.219 RESID 20 (S): CB 63.202 63.202 62.708 0.494 RESID 20 (S): H 8.348 8.348 8.455 -0.107 RESID 21 (R): HA 4.277 4.277 4.125 0.152 RESID 21 (R): CA 58.972 58.972 59.530 -0.558 RESID 21 (R): CB 30.267 30.267 30.110 0.157 RESID 21 (R): H 8.134 8.134 7.564 0.571 RESID 22 (F): HA 4.560 4.560 4.294 0.266 RESID 22 (F): CA 61.080 61.080 61.354 -0.274 RESID 22 (F): CB 39.364 39.364 38.761 0.603 RESID 22 (F): H 8.414 8.414 7.733 0.681 RESID 23 (G): CA 47.190 47.190 47.184 0.006 RESID 23 (G): H 8.452 8.452 8.176 0.276 RESID 24 (F): HA 4.341 4.341 4.242 0.099 RESID 24 (F): CA 61.428 61.428 61.659 -0.231 RESID 24 (F): CB 39.448 39.448 39.366 0.082 RESID 24 (F): H 8.065 8.065 8.617 -0.552 RESID 25 (F): HA 4.234 4.234 4.160 0.074 RESID 25 (F): CA 61.230 61.230 61.036 0.194 RESID 25 (F): CB 38.920 38.920 39.096 -0.176 RESID 25 (F): H 8.097 8.097 8.785 -0.688 RESID 26 (A): HA 4.018 4.018 3.974 0.044 RESID 26 (A): CA 55.800 55.800 54.754 1.046 RESID 26 (A): CB 17.992 17.992 18.222 -0.230 RESID 26 (A): H 8.340 8.340 7.740 0.600 RESID 27 (H): HA 4.472 4.472 4.659 -0.187 RESID 27 (H): CA 57.355 57.355 56.062 1.293 RESID 27 (H): CB 28.320 28.320 30.260 -1.940 RESID 27 (H): H 7.743 7.743 7.807 -0.064 RESID 28 (L): HA 4.285 4.285 4.356 -0.071 RESID 28 (L): CA 55.890 55.890 54.678 1.212 RESID 28 (L): CB 43.092 43.092 42.927 0.165 RESID 28 (L): H 7.749 7.749 7.243 0.506 RESID 29 (L): HA 4.513 4.513 3.807 0.706 RESID 29 (L): CA 54.236 54.236 51.701 2.535 RESID 29 (L): CB 41.844 41.844 40.743 1.101 RESID 29 (L): H 7.406 7.406 7.465 -0.059 RESID 30 (P): HA 4.447 4.447 4.552 -0.105 RESID 30 (P): CA 63.810 63.810 62.802 1.008 RESID 30 (P): CB 31.840 31.840 32.330 -0.490 N HA C CA CB H RESID 3 (E): ----- 0.057 ----- -0.206 0.723 -0.455 RESID 4 (I): ----- 0.234 ----- -0.555 0.530 0.324 RESID 5 (I): ----- -0.067 ----- 0.402 2.502 0.091 RESID 6 (G): ----- ----- ----- 0.573 ----- 0.423 RESID 7 (G): ----- ----- ----- 0.261 ----- -0.323 RESID 8 (L): ----- -0.237 ----- 0.821 0.338 -0.275 RESID 9 (T): ----- -0.144 ----- -0.632 1.370 -0.206 RESID 10 (I): ----- -0.023 ----- 1.236 -0.031 0.483 RESID 11 (P): ----- 0.003 ----- 1.057 0.257 ----- RESID 12 (P): ----- -0.214 ----- 3.170 1.230 ----- RESID 13 (V): ----- 0.148 ----- 0.006 -0.135 -0.897 RESID 14 (V): ----- -0.095 ----- 0.744 0.971 -0.760 RESID 15 (A): ----- -0.075 ----- 0.015 -0.387 -0.241 RESID 16 (L): ----- 0.025 ----- 0.830 -0.264 0.098 RESID 17 (V): ----- -0.159 ----- 1.250 0.893 0.418 RESID 18 (V): ----- -0.106 ----- 1.262 0.853 0.996 RESID 19 (M): ----- 0.249 ----- -0.672 -0.129 0.608 RESID 20 (S): ----- 0.122 ----- 0.219 0.494 -0.107 RESID 21 (R): ----- 0.152 ----- -0.558 0.157 0.571 RESID 22 (F): ----- 0.266 ----- -0.274 0.603 0.681 RESID 23 (G): ----- ----- ----- 0.006 ----- 0.276 RESID 24 (F): ----- 0.099 ----- -0.231 0.082 -0.552 RESID 25 (F): ----- 0.074 ----- 0.194 -0.176 -0.688 RESID 26 (A): ----- 0.044 ----- 1.046 -0.230 0.600 RESID 27 (H): ----- -0.187 ----- 1.293 -1.940 -0.064 RESID 28 (L): ----- -0.071 ----- 1.212 0.165 0.506 RESID 29 (L): ----- 0.706 ----- 2.535 1.101 -0.059 RESID 30 (P): ----- -0.105 ----- 1.008 -0.490 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 32 Average Difference: -0.025 +/- 0.202 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 29 Average Difference: -0.591 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.871 ppm Count: 26 Average Difference: -0.351 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 26 Average Difference: -0.068 +/- 0.498 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.577 -0.162 RESID 2 (T): CA 62.574 62.574 61.965 0.609 RESID 2 (T): CB 70.078 70.078 70.802 -0.724 RESID 2 (T): H 8.563 8.563 8.360 0.203 RESID 3 (E): HA 4.482 4.482 4.529 -0.047 RESID 3 (E): CA 56.132 56.132 56.351 -0.219 RESID 3 (E): CB 29.284 29.284 29.204 0.080 RESID 3 (E): H 8.275 8.275 8.779 -0.504 RESID 4 (I): HA 4.211 4.211 4.270 -0.059 RESID 4 (I): CA 61.753 61.753 60.790 0.963 RESID 4 (I): CB 39.574 39.574 40.544 -0.970 RESID 4 (I): H 8.003 8.003 7.708 0.295 RESID 5 (I): HA 4.214 4.214 4.722 -0.508 RESID 5 (I): CA 61.756 61.756 60.062 1.694 RESID 5 (I): CB 39.106 39.106 39.546 -0.440 RESID 5 (I): H 7.810 7.810 8.235 -0.425 RESID 6 (G): CA 45.693 45.693 45.202 0.491 RESID 6 (G): H 8.225 8.225 8.215 0.010 RESID 7 (G): CA 45.509 45.509 45.778 -0.269 RESID 7 (G): H 8.072 8.072 8.576 -0.504 RESID 8 (L): HA 4.495 4.495 4.695 -0.200 RESID 8 (L): CA 55.551 55.551 55.038 0.513 RESID 8 (L): CB 43.092 43.092 42.461 0.631 RESID 8 (L): H 7.830 7.830 7.898 -0.068 RESID 9 (T): HA 4.407 4.407 4.508 -0.101 RESID 9 (T): CA 61.813 61.813 61.297 0.516 RESID 9 (T): CB 70.065 70.065 68.152 1.913 RESID 9 (T): H 7.950 7.950 7.831 0.119 RESID 10 (I): HA 4.604 4.604 4.481 0.123 RESID 10 (I): CA 58.727 58.727 58.925 -0.198 RESID 10 (I): CB 39.166 39.166 37.324 1.842 RESID 10 (I): H 7.704 7.704 7.744 -0.040 RESID 11 (P): HA 4.699 4.699 4.839 -0.140 RESID 11 (P): CA 62.539 62.539 61.565 0.974 RESID 11 (P): CB 31.419 31.419 31.850 -0.431 RESID 12 (P): HA 4.397 4.397 4.419 -0.022 RESID 12 (P): CA 65.575 65.575 64.669 0.906 RESID 12 (P): CB 31.651 31.651 31.879 -0.228 RESID 13 (V): HA 3.906 3.906 3.756 0.150 RESID 13 (V): CA 65.526 65.526 66.355 -0.829 RESID 13 (V): CB 32.068 32.068 31.137 0.931 RESID 13 (V): H 7.170 7.170 8.182 -1.012 RESID 14 (V): HA 3.666 3.666 3.667 -0.001 RESID 14 (V): CA 66.608 66.608 65.806 0.802 RESID 14 (V): CB 32.094 32.094 31.439 0.655 RESID 14 (V): H 7.270 7.270 7.710 -0.440 RESID 15 (A): HA 4.014 4.014 4.113 -0.099 RESID 15 (A): CA 54.676 54.676 54.903 -0.227 RESID 15 (A): CB 17.857 17.857 18.200 -0.343 RESID 15 (A): H 7.538 7.538 7.284 0.254 RESID 16 (L): HA 4.159 4.159 4.027 0.132 RESID 16 (L): CA 58.556 58.556 58.189 0.367 RESID 16 (L): CB 42.076 42.076 42.051 0.025 RESID 16 (L): H 7.857 7.857 8.002 -0.145 RESID 17 (V): HA 3.629 3.629 3.729 -0.100 RESID 17 (V): CA 67.732 67.732 66.670 1.062 RESID 17 (V): CB 32.060 32.060 31.759 0.301 RESID 17 (V): H 8.136 8.136 7.700 0.436 RESID 18 (V): HA 3.645 3.645 3.575 0.070 RESID 18 (V): CA 67.868 67.868 66.789 1.079 RESID 18 (V): CB 32.143 32.143 31.814 0.329 RESID 18 (V): H 8.535 8.535 7.481 1.054 RESID 19 (M): HA 4.359 4.359 4.186 0.173 RESID 19 (M): CA 59.102 59.102 59.061 0.041 RESID 19 (M): CB 32.616 32.616 31.778 0.838 RESID 19 (M): H 8.788 8.788 8.709 0.079 RESID 20 (S): HA 4.359 4.359 4.336 0.023 RESID 20 (S): CA 62.184 62.184 61.720 0.464 RESID 20 (S): CB 63.202 63.202 62.959 0.243 RESID 20 (S): H 8.348 8.348 7.744 0.604 RESID 21 (R): HA 4.277 4.277 4.071 0.206 RESID 21 (R): CA 58.972 58.972 58.876 0.096 RESID 21 (R): CB 30.267 30.267 29.828 0.440 RESID 21 (R): H 8.134 8.134 7.587 0.547 RESID 22 (F): HA 4.560 4.560 4.299 0.261 RESID 22 (F): CA 61.080 61.080 61.709 -0.629 RESID 22 (F): CB 39.364 39.364 38.874 0.490 RESID 22 (F): H 8.414 8.414 8.320 0.094 RESID 23 (G): CA 47.190 47.190 47.438 -0.248 RESID 23 (G): H 8.452 8.452 8.204 0.248 RESID 24 (F): HA 4.341 4.341 4.225 0.116 RESID 24 (F): CA 61.428 61.428 61.430 -0.002 RESID 24 (F): CB 39.448 39.448 38.986 0.462 RESID 24 (F): H 8.065 8.065 8.055 0.010 RESID 25 (F): HA 4.234 4.234 4.014 0.220 RESID 25 (F): CA 61.230 61.230 61.185 0.045 RESID 25 (F): CB 38.920 38.920 39.281 -0.361 RESID 25 (F): H 8.097 8.097 8.321 -0.224 RESID 26 (A): HA 4.018 4.018 3.869 0.149 RESID 26 (A): CA 55.800 55.800 54.220 1.580 RESID 26 (A): CB 17.992 17.992 18.404 -0.412 RESID 26 (A): H 8.340 8.340 7.627 0.713 RESID 27 (H): HA 4.472 4.472 4.374 0.098 RESID 27 (H): CA 57.355 57.355 58.117 -0.762 RESID 27 (H): CB 28.320 28.320 30.189 -1.869 RESID 27 (H): H 7.743 7.743 7.974 -0.231 RESID 28 (L): HA 4.285 4.285 4.404 -0.119 RESID 28 (L): CA 55.890 55.890 54.213 1.677 RESID 28 (L): CB 43.092 43.092 41.888 1.204 RESID 28 (L): H 7.749 7.749 7.625 0.124 RESID 29 (L): HA 4.513 4.513 4.438 0.075 RESID 29 (L): CA 54.236 54.236 51.879 2.357 RESID 29 (L): CB 41.844 41.844 43.874 -2.030 RESID 29 (L): H 7.406 7.406 7.218 0.188 RESID 30 (P): HA 4.447 4.447 4.607 -0.160 RESID 30 (P): CA 63.810 63.810 63.000 0.810 RESID 30 (P): CB 31.840 31.840 30.171 1.669 N HA C CA CB H RESID 3 (E): ----- -0.047 ----- -0.219 0.080 -0.504 RESID 4 (I): ----- -0.059 ----- 0.963 -0.970 0.295 RESID 5 (I): ----- -0.508 ----- 1.694 -0.440 -0.425 RESID 6 (G): ----- ----- ----- 0.491 ----- 0.010 RESID 7 (G): ----- ----- ----- -0.269 ----- -0.504 RESID 8 (L): ----- -0.200 ----- 0.513 0.631 -0.068 RESID 9 (T): ----- -0.101 ----- 0.516 1.913 0.119 RESID 10 (I): ----- 0.123 ----- -0.198 1.842 -0.040 RESID 11 (P): ----- -0.140 ----- 0.974 -0.431 ----- RESID 12 (P): ----- -0.022 ----- 0.906 -0.228 ----- RESID 13 (V): ----- 0.150 ----- -0.829 0.931 -1.012 RESID 14 (V): ----- -0.001 ----- 0.802 0.655 -0.440 RESID 15 (A): ----- -0.099 ----- -0.227 -0.343 0.254 RESID 16 (L): ----- 0.132 ----- 0.367 0.025 -0.145 RESID 17 (V): ----- -0.100 ----- 1.062 0.301 0.436 RESID 18 (V): ----- 0.070 ----- 1.079 0.329 1.054 RESID 19 (M): ----- 0.173 ----- 0.041 0.838 0.079 RESID 20 (S): ----- 0.023 ----- 0.464 0.243 0.604 RESID 21 (R): ----- 0.206 ----- 0.096 0.440 0.547 RESID 22 (F): ----- 0.261 ----- -0.629 0.490 0.094 RESID 23 (G): ----- ----- ----- -0.248 ----- 0.248 RESID 24 (F): ----- 0.116 ----- -0.002 0.462 0.010 RESID 25 (F): ----- 0.220 ----- 0.045 -0.361 -0.224 RESID 26 (A): ----- 0.149 ----- 1.580 -0.412 0.713 RESID 27 (H): ----- 0.098 ----- -0.762 -1.869 -0.231 RESID 28 (L): ----- -0.119 ----- 1.677 1.204 0.124 RESID 29 (L): ----- 0.075 ----- 2.357 -2.030 0.188 RESID 30 (P): ----- -0.160 ----- 0.810 1.669 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 32 Average Difference: -0.003 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 29 Average Difference: -0.471 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 0.971 ppm Count: 26 Average Difference: -0.163 +/- 0.976 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 26 Average Difference: -0.053 +/- 0.437 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.072 0.343 RESID 2 (T): CA 62.574 62.574 62.509 0.065 RESID 2 (T): CB 70.078 70.078 68.794 1.284 RESID 2 (T): H 8.563 8.563 8.321 0.242 RESID 3 (E): HA 4.482 4.482 4.349 0.133 RESID 3 (E): CA 56.132 56.132 56.745 -0.613 RESID 3 (E): CB 29.284 29.284 29.084 0.200 RESID 3 (E): H 8.275 8.275 8.479 -0.204 RESID 4 (I): HA 4.211 4.211 4.265 -0.054 RESID 4 (I): CA 61.753 61.753 61.079 0.674 RESID 4 (I): CB 39.574 39.574 39.986 -0.412 RESID 4 (I): H 8.003 8.003 7.981 0.022 RESID 5 (I): HA 4.214 4.214 4.218 -0.004 RESID 5 (I): CA 61.756 61.756 61.278 0.478 RESID 5 (I): CB 39.106 39.106 37.937 1.169 RESID 5 (I): H 7.810 7.810 8.120 -0.310 RESID 6 (G): CA 45.693 45.693 44.903 0.790 RESID 6 (G): H 8.225 8.225 8.661 -0.436 RESID 7 (G): CA 45.509 45.509 46.121 -0.612 RESID 7 (G): H 8.072 8.072 8.121 -0.049 RESID 8 (L): HA 4.495 4.495 4.709 -0.214 RESID 8 (L): CA 55.551 55.551 55.518 0.033 RESID 8 (L): CB 43.092 43.092 43.270 -0.178 RESID 8 (L): H 7.830 7.830 8.260 -0.430 RESID 9 (T): HA 4.407 4.407 4.443 -0.036 RESID 9 (T): CA 61.813 61.813 62.059 -0.246 RESID 9 (T): CB 70.065 70.065 68.587 1.478 RESID 9 (T): H 7.950 7.950 7.947 0.003 RESID 10 (I): HA 4.604 4.604 3.942 0.662 RESID 10 (I): CA 58.727 58.727 61.223 -2.496 RESID 10 (I): CB 39.166 39.166 37.885 1.281 RESID 10 (I): H 7.704 7.704 8.038 -0.334 RESID 11 (P): HA 4.699 4.699 4.846 -0.147 RESID 11 (P): CA 62.539 62.539 61.621 0.918 RESID 11 (P): CB 31.419 31.419 31.961 -0.542 RESID 12 (P): HA 4.397 4.397 4.264 0.133 RESID 12 (P): CA 65.575 65.575 65.372 0.203 RESID 12 (P): CB 31.651 31.651 31.467 0.184 RESID 13 (V): HA 3.906 3.906 3.788 0.118 RESID 13 (V): CA 65.526 65.526 65.999 -0.473 RESID 13 (V): CB 32.068 32.068 31.151 0.917 RESID 13 (V): H 7.170 7.170 7.909 -0.739 RESID 14 (V): HA 3.666 3.666 3.641 0.025 RESID 14 (V): CA 66.608 66.608 66.173 0.435 RESID 14 (V): CB 32.094 32.094 31.463 0.631 RESID 14 (V): H 7.270 7.270 7.791 -0.521 RESID 15 (A): HA 4.014 4.014 4.018 -0.004 RESID 15 (A): CA 54.676 54.676 55.242 -0.566 RESID 15 (A): CB 17.857 17.857 18.283 -0.426 RESID 15 (A): H 7.538 7.538 8.101 -0.563 RESID 16 (L): HA 4.159 4.159 4.046 0.113 RESID 16 (L): CA 58.556 58.556 57.774 0.782 RESID 16 (L): CB 42.076 42.076 42.142 -0.067 RESID 16 (L): H 7.857 7.857 7.907 -0.050 RESID 17 (V): HA 3.629 3.629 3.570 0.059 RESID 17 (V): CA 67.732 67.732 66.952 0.780 RESID 17 (V): CB 32.060 32.060 31.826 0.235 RESID 17 (V): H 8.136 8.136 7.528 0.608 RESID 18 (V): HA 3.645 3.645 3.588 0.057 RESID 18 (V): CA 67.868 67.868 66.565 1.303 RESID 18 (V): CB 32.143 32.143 31.619 0.524 RESID 18 (V): H 8.535 8.535 8.033 0.502 RESID 19 (M): HA 4.359 4.359 4.092 0.267 RESID 19 (M): CA 59.102 59.102 59.502 -0.400 RESID 19 (M): CB 32.616 32.616 32.192 0.424 RESID 19 (M): H 8.788 8.788 7.870 0.918 RESID 20 (S): HA 4.359 4.359 4.262 0.097 RESID 20 (S): CA 62.184 62.184 61.802 0.382 RESID 20 (S): CB 63.202 63.202 62.783 0.418 RESID 20 (S): H 8.348 8.348 7.778 0.570 RESID 21 (R): HA 4.277 4.277 4.085 0.192 RESID 21 (R): CA 58.972 58.972 59.395 -0.423 RESID 21 (R): CB 30.267 30.267 29.960 0.307 RESID 21 (R): H 8.134 8.134 7.345 0.789 RESID 22 (F): HA 4.560 4.560 4.273 0.287 RESID 22 (F): CA 61.080 61.080 61.535 -0.455 RESID 22 (F): CB 39.364 39.364 38.929 0.435 RESID 22 (F): H 8.414 8.414 8.449 -0.035 RESID 23 (G): CA 47.190 47.190 47.444 -0.254 RESID 23 (G): H 8.452 8.452 8.293 0.159 RESID 24 (F): HA 4.341 4.341 4.240 0.101 RESID 24 (F): CA 61.428 61.428 61.539 -0.111 RESID 24 (F): CB 39.448 39.448 39.145 0.303 RESID 24 (F): H 8.065 8.065 8.039 0.026 RESID 25 (F): HA 4.234 4.234 3.972 0.262 RESID 25 (F): CA 61.230 61.230 61.525 -0.295 RESID 25 (F): CB 38.920 38.920 39.278 -0.358 RESID 25 (F): H 8.097 8.097 8.193 -0.096 RESID 26 (A): HA 4.018 4.018 3.943 0.075 RESID 26 (A): CA 55.800 55.800 54.212 1.588 RESID 26 (A): CB 17.992 17.992 18.346 -0.354 RESID 26 (A): H 8.340 8.340 7.579 0.761 RESID 27 (H): HA 4.472 4.472 4.368 0.104 RESID 27 (H): CA 57.355 57.355 58.329 -0.974 RESID 27 (H): CB 28.320 28.320 30.246 -1.926 RESID 27 (H): H 7.743 7.743 7.691 0.052 RESID 28 (L): HA 4.285 4.285 4.329 -0.044 RESID 28 (L): CA 55.890 55.890 53.788 2.102 RESID 28 (L): CB 43.092 43.092 39.734 3.358 RESID 28 (L): H 7.749 7.749 7.731 0.018 RESID 29 (L): HA 4.513 4.513 4.221 0.292 RESID 29 (L): CA 54.236 54.236 54.138 0.098 RESID 29 (L): CB 41.844 41.844 41.839 0.006 RESID 29 (L): H 7.406 7.406 7.295 0.111 RESID 30 (P): HA 4.447 4.447 4.610 -0.163 RESID 30 (P): CA 63.810 63.810 62.883 0.927 RESID 30 (P): CB 31.840 31.840 32.397 -0.556 N HA C CA CB H RESID 3 (E): ----- 0.133 ----- -0.613 0.200 -0.204 RESID 4 (I): ----- -0.054 ----- 0.674 -0.412 0.022 RESID 5 (I): ----- -0.004 ----- 0.478 1.169 -0.310 RESID 6 (G): ----- ----- ----- 0.790 ----- -0.436 RESID 7 (G): ----- ----- ----- -0.612 ----- -0.049 RESID 8 (L): ----- -0.214 ----- 0.033 -0.178 -0.430 RESID 9 (T): ----- -0.036 ----- -0.246 1.478 0.003 RESID 10 (I): ----- 0.662 ----- -2.496 1.281 -0.334 RESID 11 (P): ----- -0.147 ----- 0.918 -0.542 ----- RESID 12 (P): ----- 0.133 ----- 0.203 0.184 ----- RESID 13 (V): ----- 0.118 ----- -0.473 0.917 -0.739 RESID 14 (V): ----- 0.025 ----- 0.435 0.631 -0.521 RESID 15 (A): ----- -0.004 ----- -0.566 -0.426 -0.563 RESID 16 (L): ----- 0.113 ----- 0.782 -0.067 -0.050 RESID 17 (V): ----- 0.059 ----- 0.780 0.235 0.608 RESID 18 (V): ----- 0.057 ----- 1.303 0.524 0.502 RESID 19 (M): ----- 0.267 ----- -0.400 0.424 0.918 RESID 20 (S): ----- 0.097 ----- 0.382 0.418 0.570 RESID 21 (R): ----- 0.192 ----- -0.423 0.307 0.789 RESID 22 (F): ----- 0.287 ----- -0.455 0.435 -0.035 RESID 23 (G): ----- ----- ----- -0.254 ----- 0.159 RESID 24 (F): ----- 0.101 ----- -0.111 0.303 0.026 RESID 25 (F): ----- 0.262 ----- -0.295 -0.358 -0.096 RESID 26 (A): ----- 0.075 ----- 1.588 -0.354 0.761 RESID 27 (H): ----- 0.104 ----- -0.974 -1.926 0.052 RESID 28 (L): ----- -0.044 ----- 2.102 3.358 0.018 RESID 29 (L): ----- 0.292 ----- 0.098 0.006 0.111 RESID 30 (P): ----- -0.163 ----- 0.927 -0.556 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 32 Average Difference: -0.098 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 29 Average Difference: -0.126 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 26 Average Difference: -0.321 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 26 Average Difference: -0.039 +/- 0.439 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.558 -0.143 RESID 2 (T): CA 62.574 62.574 62.486 0.088 RESID 2 (T): CB 70.078 70.078 69.782 0.296 RESID 2 (T): H 8.563 8.563 8.354 0.209 RESID 3 (E): HA 4.482 4.482 4.558 -0.076 RESID 3 (E): CA 56.132 56.132 56.501 -0.369 RESID 3 (E): CB 29.284 29.284 30.303 -1.019 RESID 3 (E): H 8.275 8.275 8.583 -0.308 RESID 4 (I): HA 4.211 4.211 4.042 0.169 RESID 4 (I): CA 61.753 61.753 61.465 0.288 RESID 4 (I): CB 39.574 39.574 38.163 1.411 RESID 4 (I): H 8.003 8.003 8.611 -0.608 RESID 5 (I): HA 4.214 4.214 3.849 0.365 RESID 5 (I): CA 61.756 61.756 61.129 0.627 RESID 5 (I): CB 39.106 39.106 38.102 1.004 RESID 5 (I): H 7.810 7.810 7.824 -0.014 RESID 6 (G): CA 45.693 45.693 46.387 -0.694 RESID 6 (G): H 8.225 8.225 8.917 -0.692 RESID 7 (G): CA 45.509 45.509 46.187 -0.678 RESID 7 (G): H 8.072 8.072 8.482 -0.410 RESID 8 (L): HA 4.495 4.495 4.582 -0.087 RESID 8 (L): CA 55.551 55.551 55.216 0.335 RESID 8 (L): CB 43.092 43.092 43.161 -0.069 RESID 8 (L): H 7.830 7.830 7.793 0.037 RESID 9 (T): HA 4.407 4.407 4.594 -0.187 RESID 9 (T): CA 61.813 61.813 61.646 0.167 RESID 9 (T): CB 70.065 70.065 70.646 -0.581 RESID 9 (T): H 7.950 7.950 7.755 0.195 RESID 10 (I): HA 4.604 4.604 4.551 0.053 RESID 10 (I): CA 58.727 58.727 59.271 -0.544 RESID 10 (I): CB 39.166 39.166 40.063 -0.897 RESID 10 (I): H 7.704 7.704 8.322 -0.618 RESID 11 (P): HA 4.699 4.699 4.900 -0.201 RESID 11 (P): CA 62.539 62.539 61.465 1.074 RESID 11 (P): CB 31.419 31.419 31.433 -0.014 RESID 12 (P): HA 4.397 4.397 4.421 -0.024 RESID 12 (P): CA 65.575 65.575 64.550 1.025 RESID 12 (P): CB 31.651 31.651 31.646 0.005 RESID 13 (V): HA 3.906 3.906 3.755 0.151 RESID 13 (V): CA 65.526 65.526 65.231 0.295 RESID 13 (V): CB 32.068 32.068 31.099 0.969 RESID 13 (V): H 7.170 7.170 8.178 -1.008 RESID 14 (V): HA 3.666 3.666 3.636 0.030 RESID 14 (V): CA 66.608 66.608 66.075 0.533 RESID 14 (V): CB 32.094 32.094 30.880 1.214 RESID 14 (V): H 7.270 7.270 7.345 -0.075 RESID 15 (A): HA 4.014 4.014 4.111 -0.097 RESID 15 (A): CA 54.676 54.676 54.938 -0.262 RESID 15 (A): CB 17.857 17.857 18.334 -0.477 RESID 15 (A): H 7.538 7.538 7.540 -0.002 RESID 16 (L): HA 4.159 4.159 4.103 0.056 RESID 16 (L): CA 58.556 58.556 57.479 1.077 RESID 16 (L): CB 42.076 42.076 41.259 0.817 RESID 16 (L): H 7.857 7.857 7.468 0.389 RESID 17 (V): HA 3.629 3.629 3.658 -0.029 RESID 17 (V): CA 67.732 67.732 67.096 0.636 RESID 17 (V): CB 32.060 32.060 31.448 0.612 RESID 17 (V): H 8.136 8.136 8.116 0.020 RESID 18 (V): HA 3.645 3.645 3.617 0.028 RESID 18 (V): CA 67.868 67.868 66.679 1.189 RESID 18 (V): CB 32.143 32.143 31.226 0.917 RESID 18 (V): H 8.535 8.535 7.554 0.981 RESID 19 (M): HA 4.359 4.359 4.132 0.227 RESID 19 (M): CA 59.102 59.102 59.056 0.046 RESID 19 (M): CB 32.616 32.616 32.431 0.185 RESID 19 (M): H 8.788 8.788 7.785 1.003 RESID 20 (S): HA 4.359 4.359 4.355 0.004 RESID 20 (S): CA 62.184 62.184 60.780 1.404 RESID 20 (S): CB 63.202 63.202 63.229 -0.027 RESID 20 (S): H 8.348 8.348 7.566 0.782 RESID 21 (R): HA 4.277 4.277 4.109 0.168 RESID 21 (R): CA 58.972 58.972 59.501 -0.528 RESID 21 (R): CB 30.267 30.267 29.950 0.317 RESID 21 (R): H 8.134 8.134 8.282 -0.148 RESID 22 (F): HA 4.560 4.560 4.190 0.370 RESID 22 (F): CA 61.080 61.080 61.929 -0.849 RESID 22 (F): CB 39.364 39.364 38.603 0.761 RESID 22 (F): H 8.414 8.414 7.857 0.557 RESID 23 (G): CA 47.190 47.190 47.148 0.042 RESID 23 (G): H 8.452 8.452 7.986 0.466 RESID 24 (F): HA 4.341 4.341 4.193 0.148 RESID 24 (F): CA 61.428 61.428 61.251 0.177 RESID 24 (F): CB 39.448 39.448 39.149 0.299 RESID 24 (F): H 8.065 8.065 7.672 0.393 RESID 25 (F): HA 4.234 4.234 4.025 0.209 RESID 25 (F): CA 61.230 61.230 61.287 -0.057 RESID 25 (F): CB 38.920 38.920 39.360 -0.440 RESID 25 (F): H 8.097 8.097 8.797 -0.700 RESID 26 (A): HA 4.018 4.018 3.930 0.088 RESID 26 (A): CA 55.800 55.800 54.511 1.289 RESID 26 (A): CB 17.992 17.992 18.259 -0.267 RESID 26 (A): H 8.340 8.340 7.651 0.689 RESID 27 (H): HA 4.472 4.472 4.411 0.061 RESID 27 (H): CA 57.355 57.355 57.927 -0.572 RESID 27 (H): CB 28.320 28.320 30.611 -2.291 RESID 27 (H): H 7.743 7.743 7.516 0.227 RESID 28 (L): HA 4.285 4.285 4.274 0.011 RESID 28 (L): CA 55.890 55.890 53.569 2.321 RESID 28 (L): CB 43.092 43.092 40.582 2.510 RESID 28 (L): H 7.749 7.749 7.594 0.155 RESID 29 (L): HA 4.513 4.513 4.396 0.117 RESID 29 (L): CA 54.236 54.236 52.656 1.580 RESID 29 (L): CB 41.844 41.844 40.835 1.009 RESID 29 (L): H 7.406 7.406 7.224 0.182 RESID 30 (P): HA 4.447 4.447 4.525 -0.078 RESID 30 (P): CA 63.810 63.810 62.340 1.470 RESID 30 (P): CB 31.840 31.840 32.114 -0.274 N HA C CA CB H RESID 3 (E): ----- -0.076 ----- -0.369 -1.019 -0.308 RESID 4 (I): ----- 0.169 ----- 0.288 1.411 -0.608 RESID 5 (I): ----- 0.365 ----- 0.627 1.004 -0.014 RESID 6 (G): ----- ----- ----- -0.694 ----- -0.692 RESID 7 (G): ----- ----- ----- -0.678 ----- -0.410 RESID 8 (L): ----- -0.087 ----- 0.335 -0.069 0.037 RESID 9 (T): ----- -0.187 ----- 0.167 -0.581 0.195 RESID 10 (I): ----- 0.053 ----- -0.544 -0.897 -0.618 RESID 11 (P): ----- -0.201 ----- 1.074 -0.014 ----- RESID 12 (P): ----- -0.024 ----- 1.025 0.005 ----- RESID 13 (V): ----- 0.151 ----- 0.295 0.969 -1.008 RESID 14 (V): ----- 0.030 ----- 0.533 1.214 -0.075 RESID 15 (A): ----- -0.097 ----- -0.262 -0.477 -0.002 RESID 16 (L): ----- 0.056 ----- 1.077 0.817 0.389 RESID 17 (V): ----- -0.029 ----- 0.636 0.612 0.020 RESID 18 (V): ----- 0.028 ----- 1.189 0.917 0.981 RESID 19 (M): ----- 0.227 ----- 0.046 0.185 1.003 RESID 20 (S): ----- 0.004 ----- 1.404 -0.027 0.782 RESID 21 (R): ----- 0.168 ----- -0.528 0.317 -0.148 RESID 22 (F): ----- 0.370 ----- -0.849 0.761 0.557 RESID 23 (G): ----- ----- ----- 0.042 ----- 0.466 RESID 24 (F): ----- 0.148 ----- 0.177 0.299 0.393 RESID 25 (F): ----- 0.209 ----- -0.057 -0.440 -0.700 RESID 26 (A): ----- 0.088 ----- 1.289 -0.267 0.689 RESID 27 (H): ----- 0.061 ----- -0.572 -2.291 0.227 RESID 28 (L): ----- 0.011 ----- 2.321 2.510 0.155 RESID 29 (L): ----- 0.117 ----- 1.580 1.009 0.182 RESID 30 (P): ----- -0.078 ----- 1.470 -0.274 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 32 Average Difference: -0.043 +/- 0.154 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.884 ppm Count: 29 Average Difference: -0.383 +/- 0.811 ppm DATA CS_STAT_INFO CB RMS: 0.951 ppm Count: 26 Average Difference: -0.229 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 26 Average Difference: -0.065 +/- 0.529 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.490 -0.075 RESID 2 (T): CA 62.574 62.574 61.327 1.247 RESID 2 (T): CB 70.078 70.078 69.887 0.191 RESID 2 (T): H 8.563 8.563 8.168 0.395 RESID 3 (E): HA 4.482 4.482 4.086 0.396 RESID 3 (E): CA 56.132 56.132 56.994 -0.862 RESID 3 (E): CB 29.284 29.284 29.145 0.139 RESID 3 (E): H 8.275 8.275 8.653 -0.378 RESID 4 (I): HA 4.211 4.211 3.917 0.294 RESID 4 (I): CA 61.753 61.753 62.874 -1.121 RESID 4 (I): CB 39.574 39.574 38.770 0.804 RESID 4 (I): H 8.003 8.003 8.300 -0.297 RESID 5 (I): HA 4.214 4.214 3.812 0.402 RESID 5 (I): CA 61.756 61.756 62.375 -0.619 RESID 5 (I): CB 39.106 39.106 35.438 3.668 RESID 5 (I): H 7.810 7.810 8.226 -0.416 RESID 6 (G): CA 45.693 45.693 44.752 0.941 RESID 6 (G): H 8.225 8.225 8.356 -0.131 RESID 7 (G): CA 45.509 45.509 44.938 0.571 RESID 7 (G): H 8.072 8.072 8.000 0.072 RESID 8 (L): HA 4.495 4.495 4.685 -0.190 RESID 8 (L): CA 55.551 55.551 54.087 1.464 RESID 8 (L): CB 43.092 43.092 42.368 0.723 RESID 8 (L): H 7.830 7.830 8.179 -0.349 RESID 9 (T): HA 4.407 4.407 4.611 -0.204 RESID 9 (T): CA 61.813 61.813 63.390 -1.577 RESID 9 (T): CB 70.065 70.065 67.692 2.373 RESID 9 (T): H 7.950 7.950 8.426 -0.476 RESID 10 (I): HA 4.604 4.604 4.647 -0.043 RESID 10 (I): CA 58.727 58.727 58.018 0.709 RESID 10 (I): CB 39.166 39.166 40.300 -1.134 RESID 10 (I): H 7.704 7.704 7.561 0.143 RESID 11 (P): HA 4.699 4.699 4.768 -0.069 RESID 11 (P): CA 62.539 62.539 61.370 1.169 RESID 11 (P): CB 31.419 31.419 31.671 -0.252 RESID 12 (P): HA 4.397 4.397 4.375 0.022 RESID 12 (P): CA 65.575 65.575 65.059 0.516 RESID 12 (P): CB 31.651 31.651 31.761 -0.110 RESID 13 (V): HA 3.906 3.906 3.800 0.106 RESID 13 (V): CA 65.526 65.526 65.856 -0.330 RESID 13 (V): CB 32.068 32.068 31.017 1.051 RESID 13 (V): H 7.170 7.170 7.977 -0.807 RESID 14 (V): HA 3.666 3.666 3.691 -0.025 RESID 14 (V): CA 66.608 66.608 66.097 0.512 RESID 14 (V): CB 32.094 32.094 31.026 1.069 RESID 14 (V): H 7.270 7.270 7.891 -0.621 RESID 15 (A): HA 4.014 4.014 4.072 -0.058 RESID 15 (A): CA 54.676 54.676 55.264 -0.588 RESID 15 (A): CB 17.857 17.857 18.235 -0.378 RESID 15 (A): H 7.538 7.538 7.597 -0.059 RESID 16 (L): HA 4.159 4.159 4.146 0.013 RESID 16 (L): CA 58.556 58.556 57.786 0.770 RESID 16 (L): CB 42.076 42.076 42.170 -0.094 RESID 16 (L): H 7.857 7.857 7.980 -0.123 RESID 17 (V): HA 3.629 3.629 3.782 -0.153 RESID 17 (V): CA 67.732 67.732 66.075 1.657 RESID 17 (V): CB 32.060 32.060 31.378 0.682 RESID 17 (V): H 8.136 8.136 7.453 0.683 RESID 18 (V): HA 3.645 3.645 3.584 0.061 RESID 18 (V): CA 67.868 67.868 66.911 0.957 RESID 18 (V): CB 32.143 32.143 31.286 0.857 RESID 18 (V): H 8.535 8.535 7.987 0.548 RESID 19 (M): HA 4.359 4.359 4.368 -0.009 RESID 19 (M): CA 59.102 59.102 59.581 -0.478 RESID 19 (M): CB 32.616 32.616 31.924 0.692 RESID 19 (M): H 8.788 8.788 8.086 0.702 RESID 20 (S): HA 4.359 4.359 4.244 0.115 RESID 20 (S): CA 62.184 62.184 61.445 0.739 RESID 20 (S): CB 63.202 63.202 62.992 0.210 RESID 20 (S): H 8.348 8.348 7.789 0.559 RESID 21 (R): HA 4.277 4.277 4.013 0.264 RESID 21 (R): CA 58.972 58.972 59.300 -0.328 RESID 21 (R): CB 30.267 30.267 29.715 0.552 RESID 21 (R): H 8.134 8.134 7.862 0.272 RESID 22 (F): HA 4.560 4.560 4.369 0.191 RESID 22 (F): CA 61.080 61.080 61.830 -0.750 RESID 22 (F): CB 39.364 39.364 38.630 0.734 RESID 22 (F): H 8.414 8.414 7.727 0.687 RESID 23 (G): CA 47.190 47.190 47.288 -0.098 RESID 23 (G): H 8.452 8.452 8.179 0.273 RESID 24 (F): HA 4.341 4.341 4.184 0.157 RESID 24 (F): CA 61.428 61.428 62.119 -0.691 RESID 24 (F): CB 39.448 39.448 39.341 0.107 RESID 24 (F): H 8.065 8.065 8.405 -0.340 RESID 25 (F): HA 4.234 4.234 4.095 0.139 RESID 25 (F): CA 61.230 61.230 61.902 -0.672 RESID 25 (F): CB 38.920 38.920 39.124 -0.204 RESID 25 (F): H 8.097 8.097 8.281 -0.184 RESID 26 (A): HA 4.018 4.018 4.059 -0.041 RESID 26 (A): CA 55.800 55.800 54.881 0.919 RESID 26 (A): CB 17.992 17.992 18.161 -0.169 RESID 26 (A): H 8.340 8.340 8.085 0.255 RESID 27 (H): HA 4.472 4.472 4.340 0.132 RESID 27 (H): CA 57.355 57.355 59.469 -2.114 RESID 27 (H): CB 28.320 28.320 30.226 -1.906 RESID 27 (H): H 7.743 7.743 7.720 0.023 RESID 28 (L): HA 4.285 4.285 4.084 0.201 RESID 28 (L): CA 55.890 55.890 56.990 -1.100 RESID 28 (L): CB 43.092 43.092 42.444 0.648 RESID 28 (L): H 7.749 7.749 7.890 -0.141 RESID 29 (L): HA 4.513 4.513 4.343 0.170 RESID 29 (L): CA 54.236 54.236 52.625 1.611 RESID 29 (L): CB 41.844 41.844 41.715 0.129 RESID 29 (L): H 7.406 7.406 7.300 0.106 RESID 30 (P): HA 4.447 4.447 4.583 -0.136 RESID 30 (P): CA 63.810 63.810 62.523 1.287 RESID 30 (P): CB 31.840 31.840 32.334 -0.494 N HA C CA CB H RESID 3 (E): ----- 0.396 ----- -0.862 0.139 -0.378 RESID 4 (I): ----- 0.294 ----- -1.121 0.804 -0.297 RESID 5 (I): ----- 0.402 ----- -0.619 3.668 -0.416 RESID 6 (G): ----- ----- ----- 0.941 ----- -0.131 RESID 7 (G): ----- ----- ----- 0.571 ----- 0.072 RESID 8 (L): ----- -0.190 ----- 1.464 0.723 -0.349 RESID 9 (T): ----- -0.204 ----- -1.577 2.373 -0.476 RESID 10 (I): ----- -0.043 ----- 0.709 -1.134 0.143 RESID 11 (P): ----- -0.069 ----- 1.169 -0.252 ----- RESID 12 (P): ----- 0.022 ----- 0.516 -0.110 ----- RESID 13 (V): ----- 0.106 ----- -0.330 1.051 -0.807 RESID 14 (V): ----- -0.025 ----- 0.512 1.069 -0.621 RESID 15 (A): ----- -0.058 ----- -0.588 -0.378 -0.059 RESID 16 (L): ----- 0.013 ----- 0.770 -0.094 -0.123 RESID 17 (V): ----- -0.153 ----- 1.657 0.682 0.683 RESID 18 (V): ----- 0.061 ----- 0.957 0.857 0.548 RESID 19 (M): ----- -0.009 ----- -0.478 0.692 0.702 RESID 20 (S): ----- 0.115 ----- 0.739 0.210 0.559 RESID 21 (R): ----- 0.264 ----- -0.328 0.552 0.272 RESID 22 (F): ----- 0.191 ----- -0.750 0.734 0.687 RESID 23 (G): ----- ----- ----- -0.098 ----- 0.273 RESID 24 (F): ----- 0.157 ----- -0.691 0.107 -0.340 RESID 25 (F): ----- 0.139 ----- -0.672 -0.204 -0.184 RESID 26 (A): ----- -0.041 ----- 0.919 -0.169 0.255 RESID 27 (H): ----- 0.132 ----- -2.114 -1.906 0.023 RESID 28 (L): ----- 0.201 ----- -1.100 0.648 -0.141 RESID 29 (L): ----- 0.170 ----- 1.611 0.129 0.106 RESID 30 (P): ----- -0.136 ----- 1.287 -0.494 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 32 Average Difference: -0.096 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 29 Average Difference: -0.129 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 26 Average Difference: -0.380 +/- 1.044 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 26 Average Difference: -0.015 +/- 0.421 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.483 -0.068 RESID 2 (T): CA 62.574 62.574 62.221 0.353 RESID 2 (T): CB 70.078 70.078 69.318 0.760 RESID 2 (T): H 8.563 8.563 8.378 0.185 RESID 3 (E): HA 4.482 4.482 4.437 0.045 RESID 3 (E): CA 56.132 56.132 56.322 -0.189 RESID 3 (E): CB 29.284 29.284 29.371 -0.087 RESID 3 (E): H 8.275 8.275 8.855 -0.580 RESID 4 (I): HA 4.211 4.211 4.392 -0.181 RESID 4 (I): CA 61.753 61.753 61.154 0.599 RESID 4 (I): CB 39.574 39.574 37.530 2.044 RESID 4 (I): H 8.003 8.003 8.030 -0.027 RESID 5 (I): HA 4.214 4.214 4.356 -0.142 RESID 5 (I): CA 61.756 61.756 60.758 0.998 RESID 5 (I): CB 39.106 39.106 39.391 -0.285 RESID 5 (I): H 7.810 7.810 7.956 -0.146 RESID 6 (G): CA 45.693 45.693 44.853 0.840 RESID 6 (G): H 8.225 8.225 8.258 -0.033 RESID 7 (G): CA 45.509 45.509 45.336 0.173 RESID 7 (G): H 8.072 8.072 7.611 0.461 RESID 8 (L): HA 4.495 4.495 4.589 -0.094 RESID 8 (L): CA 55.551 55.551 54.727 0.824 RESID 8 (L): CB 43.092 43.092 42.610 0.482 RESID 8 (L): H 7.830 7.830 8.122 -0.292 RESID 9 (T): HA 4.407 4.407 4.469 -0.062 RESID 9 (T): CA 61.813 61.813 62.729 -0.916 RESID 9 (T): CB 70.065 70.065 67.392 2.673 RESID 9 (T): H 7.950 7.950 8.154 -0.204 RESID 10 (I): HA 4.604 4.604 4.650 -0.046 RESID 10 (I): CA 58.727 58.727 57.740 0.987 RESID 10 (I): CB 39.166 39.166 38.767 0.399 RESID 10 (I): H 7.704 7.704 7.510 0.194 RESID 11 (P): HA 4.699 4.699 4.736 -0.037 RESID 11 (P): CA 62.539 62.539 61.417 1.122 RESID 11 (P): CB 31.419 31.419 31.418 0.001 RESID 12 (P): HA 4.397 4.397 4.368 0.029 RESID 12 (P): CA 65.575 65.575 65.123 0.452 RESID 12 (P): CB 31.651 31.651 31.562 0.088 RESID 13 (V): HA 3.906 3.906 3.888 0.018 RESID 13 (V): CA 65.526 65.526 65.245 0.281 RESID 13 (V): CB 32.068 32.068 30.446 1.622 RESID 13 (V): H 7.170 7.170 8.067 -0.897 RESID 14 (V): HA 3.666 3.666 3.692 -0.026 RESID 14 (V): CA 66.608 66.608 66.099 0.509 RESID 14 (V): CB 32.094 32.094 30.783 1.311 RESID 14 (V): H 7.270 7.270 7.933 -0.663 RESID 15 (A): HA 4.014 4.014 4.048 -0.034 RESID 15 (A): CA 54.676 54.676 54.998 -0.322 RESID 15 (A): CB 17.857 17.857 18.266 -0.409 RESID 15 (A): H 7.538 7.538 7.387 0.151 RESID 16 (L): HA 4.159 4.159 4.096 0.063 RESID 16 (L): CA 58.556 58.556 57.766 0.790 RESID 16 (L): CB 42.076 42.076 42.260 -0.184 RESID 16 (L): H 7.857 7.857 7.738 0.119 RESID 17 (V): HA 3.629 3.629 3.588 0.041 RESID 17 (V): CA 67.732 67.732 67.063 0.669 RESID 17 (V): CB 32.060 32.060 31.677 0.383 RESID 17 (V): H 8.136 8.136 8.129 0.007 RESID 18 (V): HA 3.645 3.645 3.593 0.052 RESID 18 (V): CA 67.868 67.868 66.913 0.954 RESID 18 (V): CB 32.143 32.143 31.786 0.357 RESID 18 (V): H 8.535 8.535 7.453 1.082 RESID 19 (M): HA 4.359 4.359 4.065 0.294 RESID 19 (M): CA 59.102 59.102 59.121 -0.019 RESID 19 (M): CB 32.616 32.616 32.156 0.460 RESID 19 (M): H 8.788 8.788 7.895 0.893 RESID 20 (S): HA 4.359 4.359 4.225 0.134 RESID 20 (S): CA 62.184 62.184 62.191 -0.007 RESID 20 (S): CB 63.202 63.202 63.023 0.179 RESID 20 (S): H 8.348 8.348 8.518 -0.170 RESID 21 (R): HA 4.277 4.277 4.288 -0.011 RESID 21 (R): CA 58.972 58.972 59.100 -0.128 RESID 21 (R): CB 30.267 30.267 29.836 0.431 RESID 21 (R): H 8.134 8.134 8.008 0.126 RESID 22 (F): HA 4.560 4.560 4.247 0.313 RESID 22 (F): CA 61.080 61.080 62.049 -0.969 RESID 22 (F): CB 39.364 39.364 38.627 0.737 RESID 22 (F): H 8.414 8.414 8.020 0.394 RESID 23 (G): CA 47.190 47.190 47.162 0.028 RESID 23 (G): H 8.452 8.452 8.207 0.245 RESID 24 (F): HA 4.341 4.341 4.228 0.113 RESID 24 (F): CA 61.428 61.428 61.928 -0.500 RESID 24 (F): CB 39.448 39.448 39.362 0.086 RESID 24 (F): H 8.065 8.065 8.666 -0.601 RESID 25 (F): HA 4.234 4.234 4.194 0.040 RESID 25 (F): CA 61.230 61.230 61.319 -0.089 RESID 25 (F): CB 38.920 38.920 38.544 0.376 RESID 25 (F): H 8.097 8.097 8.911 -0.814 RESID 26 (A): HA 4.018 4.018 4.063 -0.045 RESID 26 (A): CA 55.800 55.800 54.711 1.089 RESID 26 (A): CB 17.992 17.992 18.484 -0.492 RESID 26 (A): H 8.340 8.340 8.084 0.256 RESID 27 (H): HA 4.472 4.472 4.556 -0.084 RESID 27 (H): CA 57.355 57.355 56.767 0.588 RESID 27 (H): CB 28.320 28.320 30.598 -2.278 RESID 27 (H): H 7.743 7.743 8.170 -0.427 RESID 28 (L): HA 4.285 4.285 4.203 0.082 RESID 28 (L): CA 55.890 55.890 56.240 -0.350 RESID 28 (L): CB 43.092 43.092 43.111 -0.019 RESID 28 (L): H 7.749 7.749 7.333 0.416 RESID 29 (L): HA 4.513 4.513 4.116 0.397 RESID 29 (L): CA 54.236 54.236 55.115 -0.879 RESID 29 (L): CB 41.844 41.844 41.501 0.343 RESID 29 (L): H 7.406 7.406 7.498 -0.092 RESID 30 (P): HA 4.447 4.447 4.590 -0.143 RESID 30 (P): CA 63.810 63.810 63.238 0.572 RESID 30 (P): CB 31.840 31.840 30.931 0.909 N HA C CA CB H RESID 3 (E): ----- 0.045 ----- -0.189 -0.087 -0.580 RESID 4 (I): ----- -0.181 ----- 0.599 2.044 -0.027 RESID 5 (I): ----- -0.142 ----- 0.998 -0.285 -0.146 RESID 6 (G): ----- ----- ----- 0.840 ----- -0.033 RESID 7 (G): ----- ----- ----- 0.173 ----- 0.461 RESID 8 (L): ----- -0.094 ----- 0.824 0.482 -0.292 RESID 9 (T): ----- -0.062 ----- -0.916 2.673 -0.204 RESID 10 (I): ----- -0.046 ----- 0.987 0.399 0.194 RESID 11 (P): ----- -0.037 ----- 1.122 0.001 ----- RESID 12 (P): ----- 0.029 ----- 0.452 0.088 ----- RESID 13 (V): ----- 0.018 ----- 0.281 1.622 -0.897 RESID 14 (V): ----- -0.026 ----- 0.509 1.311 -0.663 RESID 15 (A): ----- -0.034 ----- -0.322 -0.409 0.151 RESID 16 (L): ----- 0.063 ----- 0.790 -0.184 0.119 RESID 17 (V): ----- 0.041 ----- 0.669 0.383 0.007 RESID 18 (V): ----- 0.052 ----- 0.954 0.357 1.082 RESID 19 (M): ----- 0.294 ----- -0.019 0.460 0.893 RESID 20 (S): ----- 0.134 ----- -0.007 0.179 -0.170 RESID 21 (R): ----- -0.011 ----- -0.128 0.431 0.126 RESID 22 (F): ----- 0.313 ----- -0.969 0.737 0.394 RESID 23 (G): ----- ----- ----- 0.028 ----- 0.245 RESID 24 (F): ----- 0.113 ----- -0.500 0.086 -0.601 RESID 25 (F): ----- 0.040 ----- -0.089 0.376 -0.814 RESID 26 (A): ----- -0.045 ----- 1.089 -0.492 0.256 RESID 27 (H): ----- -0.084 ----- 0.588 -2.278 -0.427 RESID 28 (L): ----- 0.082 ----- -0.350 -0.019 0.416 RESID 29 (L): ----- 0.397 ----- -0.879 0.343 -0.092 RESID 30 (P): ----- -0.143 ----- 0.572 0.909 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 32 Average Difference: -0.023 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.659 ppm Count: 29 Average Difference: -0.257 +/- 0.618 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 26 Average Difference: -0.380 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 26 Average Difference: 0.016 +/- 0.478 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.411 0.004 RESID 2 (T): CA 62.574 62.574 62.623 -0.049 RESID 2 (T): CB 70.078 70.078 69.361 0.718 RESID 2 (T): H 8.563 8.563 8.041 0.522 RESID 3 (E): HA 4.482 4.482 4.122 0.360 RESID 3 (E): CA 56.132 56.132 57.451 -1.319 RESID 3 (E): CB 29.284 29.284 28.263 1.021 RESID 3 (E): H 8.275 8.275 8.796 -0.521 RESID 4 (I): HA 4.211 4.211 4.079 0.132 RESID 4 (I): CA 61.753 61.753 61.539 0.214 RESID 4 (I): CB 39.574 39.574 38.796 0.778 RESID 4 (I): H 8.003 8.003 8.093 -0.090 RESID 5 (I): HA 4.214 4.214 3.916 0.298 RESID 5 (I): CA 61.756 61.756 61.277 0.479 RESID 5 (I): CB 39.106 39.106 38.050 1.056 RESID 5 (I): H 7.810 7.810 7.824 -0.014 RESID 6 (G): CA 45.693 45.693 44.966 0.727 RESID 6 (G): H 8.225 8.225 8.213 0.012 RESID 7 (G): CA 45.509 45.509 44.834 0.675 RESID 7 (G): H 8.072 8.072 8.225 -0.153 RESID 8 (L): HA 4.495 4.495 4.735 -0.240 RESID 8 (L): CA 55.551 55.551 55.569 -0.018 RESID 8 (L): CB 43.092 43.092 43.473 -0.381 RESID 8 (L): H 7.830 7.830 8.645 -0.815 RESID 9 (T): HA 4.407 4.407 4.795 -0.388 RESID 9 (T): CA 61.813 61.813 61.330 0.484 RESID 9 (T): CB 70.065 70.065 69.987 0.078 RESID 9 (T): H 7.950 7.950 8.038 -0.088 RESID 10 (I): HA 4.604 4.604 4.588 0.016 RESID 10 (I): CA 58.727 58.727 57.809 0.918 RESID 10 (I): CB 39.166 39.166 40.359 -1.193 RESID 10 (I): H 7.704 7.704 8.167 -0.463 RESID 11 (P): HA 4.699 4.699 4.524 0.175 RESID 11 (P): CA 62.539 62.539 65.236 -2.697 RESID 11 (P): CB 31.419 31.419 29.665 1.754 RESID 12 (P): HA 4.397 4.397 4.406 -0.009 RESID 12 (P): CA 65.575 65.575 65.136 0.439 RESID 12 (P): CB 31.651 31.651 30.942 0.709 RESID 13 (V): HA 3.906 3.906 3.714 0.192 RESID 13 (V): CA 65.526 65.526 66.022 -0.495 RESID 13 (V): CB 32.068 32.068 31.327 0.741 RESID 13 (V): H 7.170 7.170 7.376 -0.206 RESID 14 (V): HA 3.666 3.666 3.601 0.065 RESID 14 (V): CA 66.608 66.608 66.094 0.514 RESID 14 (V): CB 32.094 32.094 31.295 0.799 RESID 14 (V): H 7.270 7.270 7.363 -0.093 RESID 15 (A): HA 4.014 4.014 4.045 -0.031 RESID 15 (A): CA 54.676 54.676 55.067 -0.391 RESID 15 (A): CB 17.857 17.857 18.316 -0.459 RESID 15 (A): H 7.538 7.538 7.450 0.088 RESID 16 (L): HA 4.159 4.159 4.102 0.057 RESID 16 (L): CA 58.556 58.556 58.019 0.537 RESID 16 (L): CB 42.076 42.076 42.272 -0.196 RESID 16 (L): H 7.857 7.857 7.981 -0.124 RESID 17 (V): HA 3.629 3.629 3.722 -0.093 RESID 17 (V): CA 67.732 67.732 66.565 1.167 RESID 17 (V): CB 32.060 32.060 31.719 0.341 RESID 17 (V): H 8.136 8.136 7.782 0.354 RESID 18 (V): HA 3.645 3.645 3.742 -0.097 RESID 18 (V): CA 67.868 67.868 66.320 1.548 RESID 18 (V): CB 32.143 32.143 31.304 0.839 RESID 18 (V): H 8.535 8.535 7.604 0.931 RESID 19 (M): HA 4.359 4.359 4.133 0.226 RESID 19 (M): CA 59.102 59.102 59.728 -0.626 RESID 19 (M): CB 32.616 32.616 32.654 -0.038 RESID 19 (M): H 8.788 8.788 8.110 0.678 RESID 20 (S): HA 4.359 4.359 4.215 0.144 RESID 20 (S): CA 62.184 62.184 62.018 0.166 RESID 20 (S): CB 63.202 63.202 62.837 0.365 RESID 20 (S): H 8.348 8.348 8.749 -0.401 RESID 21 (R): HA 4.277 4.277 4.178 0.099 RESID 21 (R): CA 58.972 58.972 59.303 -0.331 RESID 21 (R): CB 30.267 30.267 30.258 0.009 RESID 21 (R): H 8.134 8.134 7.644 0.490 RESID 22 (F): HA 4.560 4.560 4.328 0.232 RESID 22 (F): CA 61.080 61.080 61.340 -0.260 RESID 22 (F): CB 39.364 39.364 39.052 0.312 RESID 22 (F): H 8.414 8.414 7.885 0.529 RESID 23 (G): CA 47.190 47.190 47.345 -0.155 RESID 23 (G): H 8.452 8.452 8.448 0.004 RESID 24 (F): HA 4.341 4.341 4.208 0.133 RESID 24 (F): CA 61.428 61.428 61.735 -0.307 RESID 24 (F): CB 39.448 39.448 39.192 0.256 RESID 24 (F): H 8.065 8.065 8.308 -0.243 RESID 25 (F): HA 4.234 4.234 4.138 0.096 RESID 25 (F): CA 61.230 61.230 61.311 -0.081 RESID 25 (F): CB 38.920 38.920 39.084 -0.164 RESID 25 (F): H 8.097 8.097 8.017 0.080 RESID 26 (A): HA 4.018 4.018 4.107 -0.089 RESID 26 (A): CA 55.800 55.800 54.026 1.774 RESID 26 (A): CB 17.992 17.992 18.598 -0.606 RESID 26 (A): H 8.340 8.340 7.745 0.595 RESID 27 (H): HA 4.472 4.472 4.514 -0.042 RESID 27 (H): CA 57.355 57.355 57.855 -0.500 RESID 27 (H): CB 28.320 28.320 31.522 -3.202 RESID 27 (H): H 7.743 7.743 7.838 -0.095 RESID 28 (L): HA 4.285 4.285 4.413 -0.128 RESID 28 (L): CA 55.890 55.890 54.698 1.192 RESID 28 (L): CB 43.092 43.092 42.158 0.934 RESID 28 (L): H 7.749 7.749 7.931 -0.182 RESID 29 (L): HA 4.513 4.513 4.708 -0.195 RESID 29 (L): CA 54.236 54.236 52.025 2.211 RESID 29 (L): CB 41.844 41.844 45.605 -3.761 RESID 29 (L): H 7.406 7.406 7.416 -0.010 RESID 30 (P): HA 4.447 4.447 4.667 -0.220 RESID 30 (P): CA 63.810 63.810 62.755 1.056 RESID 30 (P): CB 31.840 31.840 30.112 1.728 N HA C CA CB H RESID 3 (E): ----- 0.360 ----- -1.319 1.021 -0.521 RESID 4 (I): ----- 0.132 ----- 0.214 0.778 -0.090 RESID 5 (I): ----- 0.298 ----- 0.479 1.056 -0.014 RESID 6 (G): ----- ----- ----- 0.727 ----- 0.012 RESID 7 (G): ----- ----- ----- 0.675 ----- -0.153 RESID 8 (L): ----- -0.240 ----- -0.018 -0.381 -0.815 RESID 9 (T): ----- -0.388 ----- 0.484 0.078 -0.088 RESID 10 (I): ----- 0.016 ----- 0.918 -1.193 -0.463 RESID 11 (P): ----- 0.175 ----- -2.697 1.754 ----- RESID 12 (P): ----- -0.009 ----- 0.439 0.709 ----- RESID 13 (V): ----- 0.192 ----- -0.495 0.741 -0.206 RESID 14 (V): ----- 0.065 ----- 0.514 0.799 -0.093 RESID 15 (A): ----- -0.031 ----- -0.391 -0.459 0.088 RESID 16 (L): ----- 0.057 ----- 0.537 -0.196 -0.124 RESID 17 (V): ----- -0.093 ----- 1.167 0.341 0.354 RESID 18 (V): ----- -0.097 ----- 1.548 0.839 0.931 RESID 19 (M): ----- 0.226 ----- -0.626 -0.038 0.678 RESID 20 (S): ----- 0.144 ----- 0.166 0.365 -0.401 RESID 21 (R): ----- 0.099 ----- -0.331 0.009 0.490 RESID 22 (F): ----- 0.232 ----- -0.260 0.312 0.529 RESID 23 (G): ----- ----- ----- -0.155 ----- 0.004 RESID 24 (F): ----- 0.133 ----- -0.307 0.256 -0.243 RESID 25 (F): ----- 0.096 ----- -0.081 -0.164 0.080 RESID 26 (A): ----- -0.089 ----- 1.774 -0.606 0.595 RESID 27 (H): ----- -0.042 ----- -0.500 -3.202 -0.095 RESID 28 (L): ----- -0.128 ----- 1.192 0.934 -0.182 RESID 29 (L): ----- -0.195 ----- 2.211 -3.761 -0.010 RESID 30 (P): ----- -0.220 ----- 1.056 1.728 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 32 Average Difference: -0.043 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 29 Average Difference: -0.237 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 26 Average Difference: -0.094 +/- 1.256 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 26 Average Difference: -0.030 +/- 0.405 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.038 0.377 RESID 2 (T): CA 62.574 62.574 63.269 -0.695 RESID 2 (T): CB 70.078 70.078 68.662 1.416 RESID 2 (T): H 8.563 8.563 8.168 0.395 RESID 3 (E): HA 4.482 4.482 4.263 0.219 RESID 3 (E): CA 56.132 56.132 57.840 -1.708 RESID 3 (E): CB 29.284 29.284 30.057 -0.773 RESID 3 (E): H 8.275 8.275 8.300 -0.025 RESID 4 (I): HA 4.211 4.211 4.405 -0.194 RESID 4 (I): CA 61.753 61.753 60.640 1.113 RESID 4 (I): CB 39.574 39.574 38.459 1.115 RESID 4 (I): H 8.003 8.003 7.830 0.173 RESID 5 (I): HA 4.214 4.214 4.088 0.126 RESID 5 (I): CA 61.756 61.756 62.059 -0.303 RESID 5 (I): CB 39.106 39.106 37.151 1.955 RESID 5 (I): H 7.810 7.810 8.047 -0.237 RESID 6 (G): CA 45.693 45.693 45.175 0.518 RESID 6 (G): H 8.225 8.225 8.828 -0.603 RESID 7 (G): CA 45.509 45.509 44.952 0.557 RESID 7 (G): H 8.072 8.072 8.039 0.033 RESID 8 (L): HA 4.495 4.495 4.644 -0.149 RESID 8 (L): CA 55.551 55.551 54.985 0.566 RESID 8 (L): CB 43.092 43.092 41.021 2.071 RESID 8 (L): H 7.830 7.830 8.140 -0.310 RESID 9 (T): HA 4.407 4.407 4.511 -0.104 RESID 9 (T): CA 61.813 61.813 61.887 -0.074 RESID 9 (T): CB 70.065 70.065 68.784 1.281 RESID 9 (T): H 7.950 7.950 8.152 -0.202 RESID 10 (I): HA 4.604 4.604 4.563 0.041 RESID 10 (I): CA 58.727 58.727 58.130 0.597 RESID 10 (I): CB 39.166 39.166 39.236 -0.070 RESID 10 (I): H 7.704 7.704 7.530 0.174 RESID 11 (P): HA 4.699 4.699 4.752 -0.053 RESID 11 (P): CA 62.539 62.539 61.383 1.156 RESID 11 (P): CB 31.419 31.419 31.308 0.111 RESID 12 (P): HA 4.397 4.397 4.352 0.045 RESID 12 (P): CA 65.575 65.575 64.568 1.007 RESID 12 (P): CB 31.651 31.651 31.845 -0.194 RESID 13 (V): HA 3.906 3.906 3.833 0.073 RESID 13 (V): CA 65.526 65.526 65.520 0.006 RESID 13 (V): CB 32.068 32.068 31.856 0.212 RESID 13 (V): H 7.170 7.170 8.072 -0.902 RESID 14 (V): HA 3.666 3.666 3.783 -0.117 RESID 14 (V): CA 66.608 66.608 65.411 1.197 RESID 14 (V): CB 32.094 32.094 30.114 1.980 RESID 14 (V): H 7.270 7.270 7.444 -0.174 RESID 15 (A): HA 4.014 4.014 4.039 -0.025 RESID 15 (A): CA 54.676 54.676 55.176 -0.500 RESID 15 (A): CB 17.857 17.857 18.239 -0.382 RESID 15 (A): H 7.538 7.538 7.408 0.130 RESID 16 (L): HA 4.159 4.159 4.174 -0.015 RESID 16 (L): CA 58.556 58.556 57.438 1.118 RESID 16 (L): CB 42.076 42.076 41.428 0.648 RESID 16 (L): H 7.857 7.857 7.527 0.330 RESID 17 (V): HA 3.629 3.629 3.589 0.040 RESID 17 (V): CA 67.732 67.732 67.078 0.654 RESID 17 (V): CB 32.060 32.060 31.660 0.400 RESID 17 (V): H 8.136 8.136 7.874 0.262 RESID 18 (V): HA 3.645 3.645 3.656 -0.011 RESID 18 (V): CA 67.868 67.868 66.535 1.333 RESID 18 (V): CB 32.143 32.143 31.035 1.108 RESID 18 (V): H 8.535 8.535 8.052 0.483 RESID 19 (M): HA 4.359 4.359 4.071 0.288 RESID 19 (M): CA 59.102 59.102 59.623 -0.521 RESID 19 (M): CB 32.616 32.616 32.523 0.093 RESID 19 (M): H 8.788 8.788 7.918 0.870 RESID 20 (S): HA 4.359 4.359 4.245 0.114 RESID 20 (S): CA 62.184 62.184 62.179 0.005 RESID 20 (S): CB 63.202 63.202 63.190 0.012 RESID 20 (S): H 8.348 8.348 8.662 -0.314 RESID 21 (R): HA 4.277 4.277 4.218 0.059 RESID 21 (R): CA 58.972 58.972 59.058 -0.086 RESID 21 (R): CB 30.267 30.267 29.769 0.498 RESID 21 (R): H 8.134 8.134 8.466 -0.332 RESID 22 (F): HA 4.560 4.560 4.279 0.281 RESID 22 (F): CA 61.080 61.080 61.687 -0.607 RESID 22 (F): CB 39.364 39.364 38.897 0.467 RESID 22 (F): H 8.414 8.414 7.966 0.448 RESID 23 (G): CA 47.190 47.190 46.254 0.936 RESID 23 (G): H 8.452 8.452 7.725 0.727 RESID 24 (F): HA 4.341 4.341 4.260 0.081 RESID 24 (F): CA 61.428 61.428 60.410 1.018 RESID 24 (F): CB 39.448 39.448 39.489 -0.041 RESID 24 (F): H 8.065 8.065 8.467 -0.402 RESID 25 (F): HA 4.234 4.234 3.941 0.293 RESID 25 (F): CA 61.230 61.230 61.489 -0.258 RESID 25 (F): CB 38.920 38.920 38.932 -0.012 RESID 25 (F): H 8.097 8.097 8.759 -0.662 RESID 26 (A): HA 4.018 4.018 3.993 0.025 RESID 26 (A): CA 55.800 55.800 54.725 1.075 RESID 26 (A): CB 17.992 17.992 18.427 -0.435 RESID 26 (A): H 8.340 8.340 7.891 0.449 RESID 27 (H): HA 4.472 4.472 4.793 -0.321 RESID 27 (H): CA 57.355 57.355 54.052 3.303 RESID 27 (H): CB 28.320 28.320 29.649 -1.329 RESID 27 (H): H 7.743 7.743 7.423 0.320 RESID 28 (L): HA 4.285 4.285 4.414 -0.129 RESID 28 (L): CA 55.890 55.890 55.264 0.626 RESID 28 (L): CB 43.092 43.092 43.856 -0.764 RESID 28 (L): H 7.749 7.749 7.528 0.221 RESID 29 (L): HA 4.513 4.513 4.479 0.034 RESID 29 (L): CA 54.236 54.236 52.077 2.159 RESID 29 (L): CB 41.844 41.844 42.571 -0.727 RESID 29 (L): H 7.406 7.406 7.175 0.231 RESID 30 (P): HA 4.447 4.447 4.483 -0.036 RESID 30 (P): CA 63.810 63.810 62.607 1.203 RESID 30 (P): CB 31.840 31.840 30.693 1.147 N HA C CA CB H RESID 3 (E): ----- 0.219 ----- -1.708 -0.773 -0.025 RESID 4 (I): ----- -0.194 ----- 1.113 1.115 0.173 RESID 5 (I): ----- 0.126 ----- -0.303 1.955 -0.237 RESID 6 (G): ----- ----- ----- 0.518 ----- -0.603 RESID 7 (G): ----- ----- ----- 0.557 ----- 0.033 RESID 8 (L): ----- -0.149 ----- 0.566 2.071 -0.310 RESID 9 (T): ----- -0.104 ----- -0.074 1.281 -0.202 RESID 10 (I): ----- 0.041 ----- 0.597 -0.070 0.174 RESID 11 (P): ----- -0.053 ----- 1.156 0.111 ----- RESID 12 (P): ----- 0.045 ----- 1.007 -0.194 ----- RESID 13 (V): ----- 0.073 ----- 0.006 0.212 -0.902 RESID 14 (V): ----- -0.117 ----- 1.197 1.980 -0.174 RESID 15 (A): ----- -0.025 ----- -0.500 -0.382 0.130 RESID 16 (L): ----- -0.015 ----- 1.118 0.648 0.330 RESID 17 (V): ----- 0.040 ----- 0.654 0.400 0.262 RESID 18 (V): ----- -0.011 ----- 1.333 1.108 0.483 RESID 19 (M): ----- 0.288 ----- -0.521 0.093 0.870 RESID 20 (S): ----- 0.114 ----- 0.005 0.012 -0.314 RESID 21 (R): ----- 0.059 ----- -0.086 0.498 -0.332 RESID 22 (F): ----- 0.281 ----- -0.607 0.467 0.448 RESID 23 (G): ----- ----- ----- 0.936 ----- 0.727 RESID 24 (F): ----- 0.081 ----- 1.018 -0.041 -0.402 RESID 25 (F): ----- 0.293 ----- -0.258 -0.012 -0.662 RESID 26 (A): ----- 0.025 ----- 1.075 -0.435 0.449 RESID 27 (H): ----- -0.321 ----- 3.303 -1.329 0.320 RESID 28 (L): ----- -0.129 ----- 0.626 -0.764 0.221 RESID 29 (L): ----- 0.034 ----- 2.159 -0.727 0.231 RESID 30 (P): ----- -0.036 ----- 1.203 1.147 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 32 Average Difference: -0.071 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 29 Average Difference: -0.531 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 26 Average Difference: -0.376 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 26 Average Difference: -0.042 +/- 0.434 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.431 -0.016 RESID 2 (T): CA 62.574 62.574 62.245 0.329 RESID 2 (T): CB 70.078 70.078 69.458 0.620 RESID 2 (T): H 8.563 8.563 8.224 0.339 RESID 3 (E): HA 4.482 4.482 4.480 0.002 RESID 3 (E): CA 56.132 56.132 55.853 0.279 RESID 3 (E): CB 29.284 29.284 30.610 -1.326 RESID 3 (E): H 8.275 8.275 8.605 -0.330 RESID 4 (I): HA 4.211 4.211 4.077 0.134 RESID 4 (I): CA 61.753 61.753 62.129 -0.376 RESID 4 (I): CB 39.574 39.574 38.551 1.023 RESID 4 (I): H 8.003 8.003 8.665 -0.662 RESID 5 (I): HA 4.214 4.214 4.271 -0.057 RESID 5 (I): CA 61.756 61.756 59.837 1.919 RESID 5 (I): CB 39.106 39.106 35.332 3.774 RESID 5 (I): H 7.810 7.810 7.953 -0.143 RESID 6 (G): CA 45.693 45.693 45.072 0.621 RESID 6 (G): H 8.225 8.225 7.519 0.706 RESID 7 (G): CA 45.509 45.509 45.482 0.027 RESID 7 (G): H 8.072 8.072 8.338 -0.266 RESID 8 (L): HA 4.495 4.495 3.970 0.525 RESID 8 (L): CA 55.551 55.551 56.173 -0.622 RESID 8 (L): CB 43.092 43.092 41.284 1.808 RESID 8 (L): H 7.830 7.830 8.370 -0.540 RESID 9 (T): HA 4.407 4.407 4.426 -0.019 RESID 9 (T): CA 61.813 61.813 62.919 -1.106 RESID 9 (T): CB 70.065 70.065 69.388 0.677 RESID 9 (T): H 7.950 7.950 8.214 -0.264 RESID 10 (I): HA 4.604 4.604 4.631 -0.027 RESID 10 (I): CA 58.727 58.727 57.845 0.882 RESID 10 (I): CB 39.166 39.166 40.336 -1.170 RESID 10 (I): H 7.704 7.704 7.356 0.348 RESID 11 (P): HA 4.699 4.699 4.684 0.015 RESID 11 (P): CA 62.539 62.539 61.676 0.863 RESID 11 (P): CB 31.419 31.419 31.016 0.403 RESID 12 (P): HA 4.397 4.397 4.323 0.074 RESID 12 (P): CA 65.575 65.575 65.185 0.390 RESID 12 (P): CB 31.651 31.651 31.785 -0.134 RESID 13 (V): HA 3.906 3.906 3.933 -0.027 RESID 13 (V): CA 65.526 65.526 64.574 0.952 RESID 13 (V): CB 32.068 32.068 31.346 0.722 RESID 13 (V): H 7.170 7.170 7.914 -0.744 RESID 14 (V): HA 3.666 3.666 3.752 -0.086 RESID 14 (V): CA 66.608 66.608 65.299 1.309 RESID 14 (V): CB 32.094 32.094 31.596 0.498 RESID 14 (V): H 7.270 7.270 8.030 -0.760 RESID 15 (A): HA 4.014 4.014 4.018 -0.004 RESID 15 (A): CA 54.676 54.676 55.553 -0.877 RESID 15 (A): CB 17.857 17.857 17.972 -0.115 RESID 15 (A): H 7.538 7.538 7.652 -0.114 RESID 16 (L): HA 4.159 4.159 4.129 0.030 RESID 16 (L): CA 58.556 58.556 57.404 1.152 RESID 16 (L): CB 42.076 42.076 42.161 -0.085 RESID 16 (L): H 7.857 7.857 7.566 0.291 RESID 17 (V): HA 3.629 3.629 3.670 -0.041 RESID 17 (V): CA 67.732 67.732 66.910 0.822 RESID 17 (V): CB 32.060 32.060 31.914 0.146 RESID 17 (V): H 8.136 8.136 7.731 0.405 RESID 18 (V): HA 3.645 3.645 3.672 -0.027 RESID 18 (V): CA 67.868 67.868 66.521 1.347 RESID 18 (V): CB 32.143 32.143 31.896 0.247 RESID 18 (V): H 8.535 8.535 8.355 0.180 RESID 19 (M): HA 4.359 4.359 4.024 0.335 RESID 19 (M): CA 59.102 59.102 59.547 -0.445 RESID 19 (M): CB 32.616 32.616 32.566 0.050 RESID 19 (M): H 8.788 8.788 8.140 0.648 RESID 20 (S): HA 4.359 4.359 4.235 0.124 RESID 20 (S): CA 62.184 62.184 61.911 0.273 RESID 20 (S): CB 63.202 63.202 62.734 0.468 RESID 20 (S): H 8.348 8.348 8.042 0.306 RESID 21 (R): HA 4.277 4.277 4.418 -0.141 RESID 21 (R): CA 58.972 58.972 59.043 -0.071 RESID 21 (R): CB 30.267 30.267 30.154 0.114 RESID 21 (R): H 8.134 8.134 7.413 0.721 RESID 22 (F): HA 4.560 4.560 4.157 0.403 RESID 22 (F): CA 61.080 61.080 62.114 -1.034 RESID 22 (F): CB 39.364 39.364 38.855 0.509 RESID 22 (F): H 8.414 8.414 8.878 -0.464 RESID 23 (G): CA 47.190 47.190 47.041 0.149 RESID 23 (G): H 8.452 8.452 8.147 0.305 RESID 24 (F): HA 4.341 4.341 4.268 0.073 RESID 24 (F): CA 61.428 61.428 61.885 -0.457 RESID 24 (F): CB 39.448 39.448 39.435 0.013 RESID 24 (F): H 8.065 8.065 8.128 -0.063 RESID 25 (F): HA 4.234 4.234 4.145 0.089 RESID 25 (F): CA 61.230 61.230 62.310 -1.080 RESID 25 (F): CB 38.920 38.920 38.347 0.573 RESID 25 (F): H 8.097 8.097 9.361 -1.264 RESID 26 (A): HA 4.018 4.018 3.984 0.034 RESID 26 (A): CA 55.800 55.800 54.957 0.843 RESID 26 (A): CB 17.992 17.992 18.332 -0.341 RESID 26 (A): H 8.340 8.340 7.940 0.400 RESID 27 (H): HA 4.472 4.472 4.437 0.035 RESID 27 (H): CA 57.355 57.355 58.875 -1.520 RESID 27 (H): CB 28.320 28.320 30.225 -1.905 RESID 27 (H): H 7.743 7.743 7.639 0.104 RESID 28 (L): HA 4.285 4.285 4.076 0.209 RESID 28 (L): CA 55.890 55.890 56.978 -1.088 RESID 28 (L): CB 43.092 43.092 42.596 0.496 RESID 28 (L): H 7.749 7.749 8.318 -0.569 RESID 29 (L): HA 4.513 4.513 4.737 -0.224 RESID 29 (L): CA 54.236 54.236 51.661 2.575 RESID 29 (L): CB 41.844 41.844 43.603 -1.759 RESID 29 (L): H 7.406 7.406 7.787 -0.381 RESID 30 (P): HA 4.447 4.447 4.609 -0.162 RESID 30 (P): CA 63.810 63.810 62.707 1.103 RESID 30 (P): CB 31.840 31.840 31.230 0.610 N HA C CA CB H RESID 3 (E): ----- 0.002 ----- 0.279 -1.326 -0.330 RESID 4 (I): ----- 0.134 ----- -0.376 1.023 -0.662 RESID 5 (I): ----- -0.057 ----- 1.919 3.774 -0.143 RESID 6 (G): ----- ----- ----- 0.621 ----- 0.706 RESID 7 (G): ----- ----- ----- 0.027 ----- -0.266 RESID 8 (L): ----- 0.525 ----- -0.622 1.808 -0.540 RESID 9 (T): ----- -0.019 ----- -1.106 0.677 -0.264 RESID 10 (I): ----- -0.027 ----- 0.882 -1.170 0.348 RESID 11 (P): ----- 0.015 ----- 0.863 0.403 ----- RESID 12 (P): ----- 0.074 ----- 0.390 -0.134 ----- RESID 13 (V): ----- -0.027 ----- 0.952 0.722 -0.744 RESID 14 (V): ----- -0.086 ----- 1.309 0.498 -0.760 RESID 15 (A): ----- -0.004 ----- -0.877 -0.115 -0.114 RESID 16 (L): ----- 0.030 ----- 1.152 -0.085 0.291 RESID 17 (V): ----- -0.041 ----- 0.822 0.146 0.405 RESID 18 (V): ----- -0.027 ----- 1.347 0.247 0.180 RESID 19 (M): ----- 0.335 ----- -0.445 0.050 0.648 RESID 20 (S): ----- 0.124 ----- 0.273 0.468 0.306 RESID 21 (R): ----- -0.141 ----- -0.071 0.114 0.721 RESID 22 (F): ----- 0.403 ----- -1.034 0.509 -0.464 RESID 23 (G): ----- ----- ----- 0.149 ----- 0.305 RESID 24 (F): ----- 0.073 ----- -0.457 0.013 -0.063 RESID 25 (F): ----- 0.089 ----- -1.080 0.573 -1.264 RESID 26 (A): ----- 0.034 ----- 0.843 -0.341 0.400 RESID 27 (H): ----- 0.035 ----- -1.520 -1.905 0.104 RESID 28 (L): ----- 0.209 ----- -1.088 0.496 -0.569 RESID 29 (L): ----- -0.224 ----- 2.575 -1.759 -0.381 RESID 30 (P): ----- -0.162 ----- 1.103 0.610 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 32 Average Difference: -0.055 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 29 Average Difference: -0.247 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 26 Average Difference: -0.228 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 26 Average Difference: 0.070 +/- 0.514 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.502 -0.087 RESID 2 (T): CA 62.574 62.574 61.679 0.895 RESID 2 (T): CB 70.078 70.078 70.580 -0.502 RESID 2 (T): H 8.563 8.563 8.201 0.362 RESID 3 (E): HA 4.482 4.482 4.430 0.052 RESID 3 (E): CA 56.132 56.132 55.829 0.303 RESID 3 (E): CB 29.284 29.284 28.738 0.546 RESID 3 (E): H 8.275 8.275 8.681 -0.406 RESID 4 (I): HA 4.211 4.211 3.807 0.404 RESID 4 (I): CA 61.753 61.753 61.859 -0.106 RESID 4 (I): CB 39.574 39.574 36.150 3.424 RESID 4 (I): H 8.003 8.003 8.073 -0.070 RESID 5 (I): HA 4.214 4.214 3.943 0.271 RESID 5 (I): CA 61.756 61.756 61.802 -0.046 RESID 5 (I): CB 39.106 39.106 37.705 1.401 RESID 5 (I): H 7.810 7.810 7.957 -0.147 RESID 6 (G): CA 45.693 45.693 46.487 -0.794 RESID 6 (G): H 8.225 8.225 8.917 -0.692 RESID 7 (G): CA 45.509 45.509 45.160 0.349 RESID 7 (G): H 8.072 8.072 8.151 -0.079 RESID 8 (L): HA 4.495 4.495 4.033 0.462 RESID 8 (L): CA 55.551 55.551 55.890 -0.339 RESID 8 (L): CB 43.092 43.092 40.851 2.241 RESID 8 (L): H 7.830 7.830 8.258 -0.428 RESID 9 (T): HA 4.407 4.407 4.578 -0.171 RESID 9 (T): CA 61.813 61.813 62.149 -0.336 RESID 9 (T): CB 70.065 70.065 69.353 0.712 RESID 9 (T): H 7.950 7.950 8.045 -0.095 RESID 10 (I): HA 4.604 4.604 4.585 0.019 RESID 10 (I): CA 58.727 58.727 57.856 0.871 RESID 10 (I): CB 39.166 39.166 38.898 0.268 RESID 10 (I): H 7.704 7.704 7.474 0.230 RESID 11 (P): HA 4.699 4.699 4.740 -0.041 RESID 11 (P): CA 62.539 62.539 61.352 1.187 RESID 11 (P): CB 31.419 31.419 31.327 0.092 RESID 12 (P): HA 4.397 4.397 4.343 0.054 RESID 12 (P): CA 65.575 65.575 65.094 0.481 RESID 12 (P): CB 31.651 31.651 31.758 -0.107 RESID 13 (V): HA 3.906 3.906 3.808 0.098 RESID 13 (V): CA 65.526 65.526 65.666 -0.140 RESID 13 (V): CB 32.068 32.068 31.091 0.977 RESID 13 (V): H 7.170 7.170 7.973 -0.803 RESID 14 (V): HA 3.666 3.666 3.650 0.016 RESID 14 (V): CA 66.608 66.608 66.002 0.606 RESID 14 (V): CB 32.094 32.094 31.401 0.693 RESID 14 (V): H 7.270 7.270 7.879 -0.609 RESID 15 (A): HA 4.014 4.014 4.052 -0.038 RESID 15 (A): CA 54.676 54.676 55.134 -0.458 RESID 15 (A): CB 17.857 17.857 18.321 -0.464 RESID 15 (A): H 7.538 7.538 7.728 -0.190 RESID 16 (L): HA 4.159 4.159 4.036 0.123 RESID 16 (L): CA 58.556 58.556 58.063 0.493 RESID 16 (L): CB 42.076 42.076 42.197 -0.121 RESID 16 (L): H 7.857 7.857 7.897 -0.040 RESID 17 (V): HA 3.629 3.629 3.688 -0.059 RESID 17 (V): CA 67.732 67.732 67.193 0.539 RESID 17 (V): CB 32.060 32.060 31.531 0.529 RESID 17 (V): H 8.136 8.136 7.822 0.314 RESID 18 (V): HA 3.645 3.645 3.832 -0.187 RESID 18 (V): CA 67.868 67.868 66.114 1.754 RESID 18 (V): CB 32.143 32.143 31.196 0.947 RESID 18 (V): H 8.535 8.535 7.627 0.908 RESID 19 (M): HA 4.359 4.359 4.055 0.304 RESID 19 (M): CA 59.102 59.102 59.400 -0.298 RESID 19 (M): CB 32.616 32.616 31.681 0.935 RESID 19 (M): H 8.788 8.788 8.439 0.349 RESID 20 (S): HA 4.359 4.359 4.272 0.087 RESID 20 (S): CA 62.184 62.184 61.824 0.360 RESID 20 (S): CB 63.202 63.202 63.054 0.147 RESID 20 (S): H 8.348 8.348 7.853 0.495 RESID 21 (R): HA 4.277 4.277 4.130 0.147 RESID 21 (R): CA 58.972 58.972 59.177 -0.205 RESID 21 (R): CB 30.267 30.267 29.968 0.299 RESID 21 (R): H 8.134 8.134 7.560 0.574 RESID 22 (F): HA 4.560 4.560 4.344 0.216 RESID 22 (F): CA 61.080 61.080 62.050 -0.970 RESID 22 (F): CB 39.364 39.364 38.989 0.375 RESID 22 (F): H 8.414 8.414 8.835 -0.421 RESID 23 (G): CA 47.190 47.190 47.283 -0.093 RESID 23 (G): H 8.452 8.452 8.137 0.315 RESID 24 (F): HA 4.341 4.341 4.219 0.122 RESID 24 (F): CA 61.428 61.428 61.890 -0.462 RESID 24 (F): CB 39.448 39.448 39.203 0.245 RESID 24 (F): H 8.065 8.065 8.763 -0.698 RESID 25 (F): HA 4.234 4.234 4.078 0.156 RESID 25 (F): CA 61.230 61.230 62.034 -0.804 RESID 25 (F): CB 38.920 38.920 38.644 0.276 RESID 25 (F): H 8.097 8.097 8.728 -0.631 RESID 26 (A): HA 4.018 4.018 3.947 0.071 RESID 26 (A): CA 55.800 55.800 54.766 1.034 RESID 26 (A): CB 17.992 17.992 18.177 -0.185 RESID 26 (A): H 8.340 8.340 7.900 0.440 RESID 27 (H): HA 4.472 4.472 4.285 0.187 RESID 27 (H): CA 57.355 57.355 58.196 -0.841 RESID 27 (H): CB 28.320 28.320 30.230 -1.910 RESID 27 (H): H 7.743 7.743 7.803 -0.060 RESID 28 (L): HA 4.285 4.285 4.129 0.156 RESID 28 (L): CA 55.890 55.890 56.040 -0.150 RESID 28 (L): CB 43.092 43.092 43.406 -0.313 RESID 28 (L): H 7.749 7.749 7.659 0.090 RESID 29 (L): HA 4.513 4.513 4.737 -0.224 RESID 29 (L): CA 54.236 54.236 52.009 2.227 RESID 29 (L): CB 41.844 41.844 43.730 -1.886 RESID 29 (L): H 7.406 7.406 8.144 -0.738 RESID 30 (P): HA 4.447 4.447 4.593 -0.146 RESID 30 (P): CA 63.810 63.810 62.876 0.934 RESID 30 (P): CB 31.840 31.840 30.743 1.097 N HA C CA CB H RESID 3 (E): ----- 0.052 ----- 0.303 0.546 -0.406 RESID 4 (I): ----- 0.404 ----- -0.106 3.424 -0.070 RESID 5 (I): ----- 0.271 ----- -0.046 1.401 -0.147 RESID 6 (G): ----- ----- ----- -0.794 ----- -0.692 RESID 7 (G): ----- ----- ----- 0.349 ----- -0.079 RESID 8 (L): ----- 0.462 ----- -0.339 2.241 -0.428 RESID 9 (T): ----- -0.171 ----- -0.336 0.712 -0.095 RESID 10 (I): ----- 0.019 ----- 0.871 0.268 0.230 RESID 11 (P): ----- -0.041 ----- 1.187 0.092 ----- RESID 12 (P): ----- 0.054 ----- 0.481 -0.107 ----- RESID 13 (V): ----- 0.098 ----- -0.140 0.977 -0.803 RESID 14 (V): ----- 0.016 ----- 0.606 0.693 -0.609 RESID 15 (A): ----- -0.038 ----- -0.458 -0.464 -0.190 RESID 16 (L): ----- 0.123 ----- 0.493 -0.121 -0.040 RESID 17 (V): ----- -0.059 ----- 0.539 0.529 0.314 RESID 18 (V): ----- -0.187 ----- 1.754 0.947 0.908 RESID 19 (M): ----- 0.304 ----- -0.298 0.935 0.349 RESID 20 (S): ----- 0.087 ----- 0.360 0.147 0.495 RESID 21 (R): ----- 0.147 ----- -0.205 0.299 0.574 RESID 22 (F): ----- 0.216 ----- -0.970 0.375 -0.421 RESID 23 (G): ----- ----- ----- -0.093 ----- 0.315 RESID 24 (F): ----- 0.122 ----- -0.462 0.245 -0.698 RESID 25 (F): ----- 0.156 ----- -0.804 0.276 -0.631 RESID 26 (A): ----- 0.071 ----- 1.034 -0.185 0.440 RESID 27 (H): ----- 0.187 ----- -0.841 -1.910 -0.060 RESID 28 (L): ----- 0.156 ----- -0.150 -0.313 0.090 RESID 29 (L): ----- -0.224 ----- 2.227 -1.886 -0.738 RESID 30 (P): ----- -0.146 ----- 0.934 1.097 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 32 Average Difference: -0.098 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.792 ppm Count: 29 Average Difference: -0.207 +/- 0.778 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 26 Average Difference: -0.374 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 26 Average Difference: 0.078 +/- 0.468 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.293 0.122 RESID 2 (T): CA 62.574 62.574 62.425 0.149 RESID 2 (T): CB 70.078 70.078 69.262 0.816 RESID 2 (T): H 8.563 8.563 8.329 0.234 RESID 3 (E): HA 4.482 4.482 4.504 -0.022 RESID 3 (E): CA 56.132 56.132 55.320 0.812 RESID 3 (E): CB 29.284 29.284 30.696 -1.412 RESID 3 (E): H 8.275 8.275 8.491 -0.216 RESID 4 (I): HA 4.211 4.211 3.730 0.481 RESID 4 (I): CA 61.753 61.753 61.791 -0.038 RESID 4 (I): CB 39.574 39.574 36.773 2.801 RESID 4 (I): H 8.003 8.003 8.548 -0.545 RESID 5 (I): HA 4.214 4.214 3.851 0.363 RESID 5 (I): CA 61.756 61.756 61.709 0.047 RESID 5 (I): CB 39.106 39.106 35.770 3.336 RESID 5 (I): H 7.810 7.810 8.271 -0.461 RESID 6 (G): CA 45.693 45.693 44.748 0.945 RESID 6 (G): H 8.225 8.225 7.616 0.609 RESID 7 (G): CA 45.509 45.509 45.564 -0.055 RESID 7 (G): H 8.072 8.072 8.629 -0.557 RESID 8 (L): HA 4.495 4.495 4.716 -0.221 RESID 8 (L): CA 55.551 55.551 54.183 1.368 RESID 8 (L): CB 43.092 43.092 42.950 0.142 RESID 8 (L): H 7.830 7.830 7.868 -0.038 RESID 9 (T): HA 4.407 4.407 4.489 -0.082 RESID 9 (T): CA 61.813 61.813 62.276 -0.463 RESID 9 (T): CB 70.065 70.065 68.171 1.894 RESID 9 (T): H 7.950 7.950 8.050 -0.100 RESID 10 (I): HA 4.604 4.604 4.813 -0.209 RESID 10 (I): CA 58.727 58.727 57.628 1.099 RESID 10 (I): CB 39.166 39.166 39.820 -0.654 RESID 10 (I): H 7.704 7.704 7.827 -0.123 RESID 11 (P): HA 4.699 4.699 4.760 -0.061 RESID 11 (P): CA 62.539 62.539 61.407 1.132 RESID 11 (P): CB 31.419 31.419 31.497 -0.077 RESID 12 (P): HA 4.397 4.397 4.414 -0.017 RESID 12 (P): CA 65.575 65.575 64.802 0.773 RESID 12 (P): CB 31.651 31.651 31.974 -0.323 RESID 13 (V): HA 3.906 3.906 3.755 0.151 RESID 13 (V): CA 65.526 65.526 66.132 -0.606 RESID 13 (V): CB 32.068 32.068 31.412 0.656 RESID 13 (V): H 7.170 7.170 7.954 -0.784 RESID 14 (V): HA 3.666 3.666 3.610 0.056 RESID 14 (V): CA 66.608 66.608 66.265 0.343 RESID 14 (V): CB 32.094 32.094 31.491 0.603 RESID 14 (V): H 7.270 7.270 7.904 -0.634 RESID 15 (A): HA 4.014 4.014 4.077 -0.063 RESID 15 (A): CA 54.676 54.676 55.182 -0.506 RESID 15 (A): CB 17.857 17.857 18.310 -0.453 RESID 15 (A): H 7.538 7.538 7.474 0.064 RESID 16 (L): HA 4.159 4.159 4.137 0.022 RESID 16 (L): CA 58.556 58.556 57.885 0.671 RESID 16 (L): CB 42.076 42.076 41.245 0.831 RESID 16 (L): H 7.857 7.857 8.081 -0.224 RESID 17 (V): HA 3.629 3.629 3.692 -0.063 RESID 17 (V): CA 67.732 67.732 67.202 0.530 RESID 17 (V): CB 32.060 32.060 31.080 0.980 RESID 17 (V): H 8.136 8.136 8.574 -0.438 RESID 18 (V): HA 3.645 3.645 3.706 -0.061 RESID 18 (V): CA 67.868 67.868 67.194 0.674 RESID 18 (V): CB 32.143 32.143 31.676 0.467 RESID 18 (V): H 8.535 8.535 7.631 0.904 RESID 19 (M): HA 4.359 4.359 4.161 0.198 RESID 19 (M): CA 59.102 59.102 58.738 0.364 RESID 19 (M): CB 32.616 32.616 32.630 -0.014 RESID 19 (M): H 8.788 8.788 8.157 0.631 RESID 20 (S): HA 4.359 4.359 4.240 0.119 RESID 20 (S): CA 62.184 62.184 62.230 -0.047 RESID 20 (S): CB 63.202 63.202 63.135 0.067 RESID 20 (S): H 8.348 8.348 8.765 -0.417 RESID 21 (R): HA 4.277 4.277 4.147 0.130 RESID 21 (R): CA 58.972 58.972 59.723 -0.751 RESID 21 (R): CB 30.267 30.267 30.217 0.050 RESID 21 (R): H 8.134 8.134 8.207 -0.073 RESID 22 (F): HA 4.560 4.560 4.497 0.063 RESID 22 (F): CA 61.080 61.080 61.075 0.006 RESID 22 (F): CB 39.364 39.364 39.157 0.207 RESID 22 (F): H 8.414 8.414 7.811 0.603 RESID 23 (G): CA 47.190 47.190 47.473 -0.283 RESID 23 (G): H 8.452 8.452 8.738 -0.286 RESID 24 (F): HA 4.341 4.341 4.217 0.124 RESID 24 (F): CA 61.428 61.428 61.529 -0.101 RESID 24 (F): CB 39.448 39.448 39.138 0.310 RESID 24 (F): H 8.065 8.065 8.812 -0.747 RESID 25 (F): HA 4.234 4.234 4.068 0.166 RESID 25 (F): CA 61.230 61.230 61.642 -0.412 RESID 25 (F): CB 38.920 38.920 38.975 -0.055 RESID 25 (F): H 8.097 8.097 8.007 0.090 RESID 26 (A): HA 4.018 4.018 4.194 -0.176 RESID 26 (A): CA 55.800 55.800 54.852 0.948 RESID 26 (A): CB 17.992 17.992 18.246 -0.254 RESID 26 (A): H 8.340 8.340 7.998 0.342 RESID 27 (H): HA 4.472 4.472 4.709 -0.237 RESID 27 (H): CA 57.355 57.355 57.371 -0.016 RESID 27 (H): CB 28.320 28.320 30.759 -2.439 RESID 27 (H): H 7.743 7.743 7.794 -0.051 RESID 28 (L): HA 4.285 4.285 4.358 -0.073 RESID 28 (L): CA 55.890 55.890 55.911 -0.021 RESID 28 (L): CB 43.092 43.092 43.590 -0.498 RESID 28 (L): H 7.749 7.749 7.679 0.070 RESID 29 (L): HA 4.513 4.513 3.866 0.647 RESID 29 (L): CA 54.236 54.236 54.864 -0.628 RESID 29 (L): CB 41.844 41.844 41.204 0.640 RESID 29 (L): H 7.406 7.406 7.334 0.072 RESID 30 (P): HA 4.447 4.447 4.505 -0.058 RESID 30 (P): CA 63.810 63.810 63.182 0.628 RESID 30 (P): CB 31.840 31.840 31.695 0.145 N HA C CA CB H RESID 3 (E): ----- -0.022 ----- 0.812 -1.412 -0.216 RESID 4 (I): ----- 0.481 ----- -0.038 2.801 -0.545 RESID 5 (I): ----- 0.363 ----- 0.047 3.336 -0.461 RESID 6 (G): ----- ----- ----- 0.945 ----- 0.609 RESID 7 (G): ----- ----- ----- -0.055 ----- -0.557 RESID 8 (L): ----- -0.221 ----- 1.368 0.142 -0.038 RESID 9 (T): ----- -0.082 ----- -0.463 1.894 -0.100 RESID 10 (I): ----- -0.209 ----- 1.099 -0.654 -0.123 RESID 11 (P): ----- -0.061 ----- 1.132 -0.077 ----- RESID 12 (P): ----- -0.017 ----- 0.773 -0.323 ----- RESID 13 (V): ----- 0.151 ----- -0.606 0.656 -0.784 RESID 14 (V): ----- 0.056 ----- 0.343 0.603 -0.634 RESID 15 (A): ----- -0.063 ----- -0.506 -0.453 0.064 RESID 16 (L): ----- 0.022 ----- 0.671 0.831 -0.224 RESID 17 (V): ----- -0.063 ----- 0.530 0.980 -0.438 RESID 18 (V): ----- -0.061 ----- 0.674 0.467 0.904 RESID 19 (M): ----- 0.198 ----- 0.364 -0.014 0.631 RESID 20 (S): ----- 0.119 ----- -0.047 0.067 -0.417 RESID 21 (R): ----- 0.130 ----- -0.751 0.050 -0.073 RESID 22 (F): ----- 0.063 ----- 0.006 0.207 0.603 RESID 23 (G): ----- ----- ----- -0.283 ----- -0.286 RESID 24 (F): ----- 0.124 ----- -0.101 0.310 -0.747 RESID 25 (F): ----- 0.166 ----- -0.412 -0.055 0.090 RESID 26 (A): ----- -0.176 ----- 0.948 -0.254 0.342 RESID 27 (H): ----- -0.237 ----- -0.016 -2.439 -0.051 RESID 28 (L): ----- -0.073 ----- -0.021 -0.498 0.070 RESID 29 (L): ----- 0.647 ----- -0.628 0.640 0.072 RESID 30 (P): ----- -0.058 ----- 0.628 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: 0.222 ppm Count: 32 Average Difference: -0.032 +/- 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: 0.625 ppm Count: 29 Average Difference: -0.226 +/- 0.593 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 26 Average Difference: -0.299 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 26 Average Difference: 0.080 +/- 0.445 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.415 4.415 4.515 -0.100 RESID 2 (T): CA 62.574 62.574 61.952 0.622 RESID 2 (T): CB 70.078 70.078 70.764 -0.686 RESID 2 (T): H 8.563 8.563 8.250 0.313 RESID 3 (E): HA 4.482 4.482 3.950 0.532 RESID 3 (E): CA 56.132 56.132 56.915 -0.783 RESID 3 (E): CB 29.284 29.284 29.499 -0.215 RESID 3 (E): H 8.275 8.275 8.761 -0.486 RESID 4 (I): HA 4.211 4.211 3.758 0.453 RESID 4 (I): CA 61.753 61.753 61.752 0.000 RESID 4 (I): CB 39.574 39.574 36.838 2.736 RESID 4 (I): H 8.003 8.003 8.225 -0.222 RESID 5 (I): HA 4.214 4.214 3.887 0.327 RESID 5 (I): CA 61.756 61.756 62.704 -0.948 RESID 5 (I): CB 39.106 39.106 38.582 0.524 RESID 5 (I): H 7.810 7.810 8.384 -0.574 RESID 6 (G): CA 45.693 45.693 44.723 0.970 RESID 6 (G): H 8.225 8.225 8.116 0.109 RESID 7 (G): CA 45.509 45.509 45.695 -0.186 RESID 7 (G): H 8.072 8.072 8.150 -0.078 RESID 8 (L): HA 4.495 4.495 4.568 -0.073 RESID 8 (L): CA 55.551 55.551 54.587 0.964 RESID 8 (L): CB 43.092 43.092 43.123 -0.031 RESID 8 (L): H 7.830 7.830 7.756 0.074 RESID 9 (T): HA 4.407 4.407 4.440 -0.033 RESID 9 (T): CA 61.813 61.813 61.994 -0.181 RESID 9 (T): CB 70.065 70.065 68.919 1.146 RESID 9 (T): H 7.950 7.950 8.133 -0.183 RESID 10 (I): HA 4.604 4.604 4.163 0.441 RESID 10 (I): CA 58.727 58.727 59.736 -1.009 RESID 10 (I): CB 39.166 39.166 37.262 1.904 RESID 10 (I): H 7.704 7.704 8.400 -0.696 RESID 11 (P): HA 4.699 4.699 4.751 -0.052 RESID 11 (P): CA 62.539 62.539 60.986 1.553 RESID 11 (P): CB 31.419 31.419 31.413 0.006 RESID 12 (P): HA 4.397 4.397 4.589 -0.192 RESID 12 (P): CA 65.575 65.575 62.947 2.628 RESID 12 (P): CB 31.651 31.651 30.473 1.178 RESID 13 (V): HA 3.906 3.906 4.098 -0.192 RESID 13 (V): CA 65.526 65.526 64.175 1.351 RESID 13 (V): CB 32.068 32.068 32.990 -0.922 RESID 13 (V): H 7.170 7.170 8.240 -1.070 RESID 14 (V): HA 3.666 3.666 3.636 0.030 RESID 14 (V): CA 66.608 66.608 66.468 0.140 RESID 14 (V): CB 32.094 32.094 30.573 1.521 RESID 14 (V): H 7.270 7.270 8.091 -0.821 RESID 15 (A): HA 4.014 4.014 4.061 -0.047 RESID 15 (A): CA 54.676 54.676 55.140 -0.464 RESID 15 (A): CB 17.857 17.857 18.212 -0.355 RESID 15 (A): H 7.538 7.538 8.313 -0.775 RESID 16 (L): HA 4.159 4.159 4.084 0.075 RESID 16 (L): CA 58.556 58.556 57.843 0.713 RESID 16 (L): CB 42.076 42.076 42.081 -0.005 RESID 16 (L): H 7.857 7.857 7.850 0.007 RESID 17 (V): HA 3.629 3.629 3.641 -0.012 RESID 17 (V): CA 67.732 67.732 66.971 0.761 RESID 17 (V): CB 32.060 32.060 31.296 0.764 RESID 17 (V): H 8.136 8.136 7.976 0.160 RESID 18 (V): HA 3.645 3.645 3.484 0.161 RESID 18 (V): CA 67.868 67.868 67.130 0.738 RESID 18 (V): CB 32.143 32.143 31.634 0.509 RESID 18 (V): H 8.535 8.535 7.769 0.766 RESID 19 (M): HA 4.359 4.359 4.252 0.107 RESID 19 (M): CA 59.102 59.102 59.274 -0.172 RESID 19 (M): CB 32.616 32.616 32.626 -0.010 RESID 19 (M): H 8.788 8.788 7.962 0.826 RESID 20 (S): HA 4.359 4.359 4.154 0.205 RESID 20 (S): CA 62.184 62.184 61.646 0.538 RESID 20 (S): CB 63.202 63.202 63.016 0.186 RESID 20 (S): H 8.348 8.348 8.515 -0.167 RESID 21 (R): HA 4.277 4.277 4.043 0.234 RESID 21 (R): CA 58.972 58.972 59.706 -0.734 RESID 21 (R): CB 30.267 30.267 29.986 0.281 RESID 21 (R): H 8.134 8.134 8.403 -0.269 RESID 22 (F): HA 4.560 4.560 4.296 0.264 RESID 22 (F): CA 61.080 61.080 61.828 -0.748 RESID 22 (F): CB 39.364 39.364 38.521 0.843 RESID 22 (F): H 8.414 8.414 7.912 0.502 RESID 23 (G): CA 47.190 47.190 47.060 0.130 RESID 23 (G): H 8.452 8.452 8.088 0.364 RESID 24 (F): HA 4.341 4.341 4.126 0.215 RESID 24 (F): CA 61.428 61.428 61.748 -0.320 RESID 24 (F): CB 39.448 39.448 39.252 0.196 RESID 24 (F): H 8.065 8.065 8.622 -0.557 RESID 25 (F): HA 4.234 4.234 4.115 0.118 RESID 25 (F): CA 61.230 61.230 61.838 -0.608 RESID 25 (F): CB 38.920 38.920 39.135 -0.215 RESID 25 (F): H 8.097 8.097 8.629 -0.532 RESID 26 (A): HA 4.018 4.018 4.199 -0.181 RESID 26 (A): CA 55.800 55.800 54.746 1.054 RESID 26 (A): CB 17.992 17.992 18.317 -0.325 RESID 26 (A): H 8.340 8.340 7.984 0.356 RESID 27 (H): HA 4.472 4.472 4.501 -0.029 RESID 27 (H): CA 57.355 57.355 57.407 -0.052 RESID 27 (H): CB 28.320 28.320 29.785 -1.465 RESID 27 (H): H 7.743 7.743 7.842 -0.099 RESID 28 (L): HA 4.285 4.285 4.334 -0.049 RESID 28 (L): CA 55.890 55.890 54.138 1.752 RESID 28 (L): CB 43.092 43.092 40.633 2.459 RESID 28 (L): H 7.749 7.749 7.557 0.192 RESID 29 (L): HA 4.513 4.513 4.820 -0.307 RESID 29 (L): CA 54.236 54.236 51.830 2.406 RESID 29 (L): CB 41.844 41.844 41.741 0.103 RESID 29 (L): H 7.406 7.406 7.426 -0.020 RESID 30 (P): HA 4.447 4.447 4.542 -0.095 RESID 30 (P): CA 63.810 63.810 62.837 0.973 RESID 30 (P): CB 31.840 31.840 31.916 -0.076 N HA C CA CB H RESID 3 (E): ----- 0.532 ----- -0.783 -0.215 -0.486 RESID 4 (I): ----- 0.453 ----- 0.000 2.736 -0.222 RESID 5 (I): ----- 0.327 ----- -0.948 0.524 -0.574 RESID 6 (G): ----- ----- ----- 0.970 ----- 0.109 RESID 7 (G): ----- ----- ----- -0.186 ----- -0.078 RESID 8 (L): ----- -0.073 ----- 0.964 -0.031 0.074 RESID 9 (T): ----- -0.033 ----- -0.181 1.146 -0.183 RESID 10 (I): ----- 0.441 ----- -1.009 1.904 -0.696 RESID 11 (P): ----- -0.052 ----- 1.553 0.006 ----- RESID 12 (P): ----- -0.192 ----- 2.628 1.178 ----- RESID 13 (V): ----- -0.192 ----- 1.351 -0.922 -1.070 RESID 14 (V): ----- 0.030 ----- 0.140 1.521 -0.821 RESID 15 (A): ----- -0.047 ----- -0.464 -0.355 -0.775 RESID 16 (L): ----- 0.075 ----- 0.713 -0.005 0.007 RESID 17 (V): ----- -0.012 ----- 0.761 0.764 0.160 RESID 18 (V): ----- 0.161 ----- 0.738 0.509 0.766 RESID 19 (M): ----- 0.107 ----- -0.172 -0.010 0.826 RESID 20 (S): ----- 0.205 ----- 0.538 0.186 -0.167 RESID 21 (R): ----- 0.234 ----- -0.734 0.281 -0.269 RESID 22 (F): ----- 0.264 ----- -0.748 0.843 0.502 RESID 23 (G): ----- ----- ----- 0.130 ----- 0.364 RESID 24 (F): ----- 0.215 ----- -0.320 0.196 -0.557 RESID 25 (F): ----- 0.118 ----- -0.608 -0.215 -0.532 RESID 26 (A): ----- -0.181 ----- 1.054 -0.325 0.356 RESID 27 (H): ----- -0.029 ----- -0.052 -1.465 -0.099 RESID 28 (L): ----- -0.049 ----- 1.752 2.459 0.192 RESID 29 (L): ----- -0.307 ----- 2.406 0.103 -0.020 RESID 30 (P): ----- -0.095 ----- 0.973 -0.076 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 32 Average Difference: -0.085 +/- 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: 1.029 ppm Count: 29 Average Difference: -0.382 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 26 Average Difference: -0.387 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 26 Average Difference: 0.111 +/- 0.486 ppm