For BMRB entry 25866: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (G): N 111.909 111.909 110.146 1.763 RESID 5 (G): CA 45.449 45.449 44.310 1.139 RESID 6 (L): N 121.975 121.975 122.193 -0.218 RESID 6 (L): HA 4.540 4.540 4.609 -0.069 RESID 6 (L): CA 52.250 52.250 52.943 -0.693 RESID 6 (L): CB 42.450 42.450 40.714 1.736 RESID 7 (P): HA 4.700 4.700 4.507 0.193 RESID 7 (P): CA 61.200 61.200 61.723 -0.523 RESID 7 (P): CB 29.700 29.700 31.149 -1.449 RESID 8 (P): HA 4.414 4.414 4.196 0.218 RESID 8 (P): CA 64.040 64.040 64.641 -0.601 RESID 8 (P): CB 31.784 31.784 31.098 0.686 RESID 9 (G): N 113.440 113.440 109.376 4.064 RESID 9 (G): CA 45.460 45.460 44.703 0.756 RESID 10 (W): N 119.937 119.937 119.456 0.481 RESID 10 (W): HA 5.566 5.566 5.385 0.181 RESID 10 (W): CA 56.830 56.830 56.050 0.780 RESID 10 (W): CB 31.780 31.780 32.382 -0.602 RESID 11 (E): N 122.950 122.950 120.441 2.509 RESID 11 (E): HA 4.630 4.630 4.696 -0.066 RESID 11 (E): CA 55.300 55.300 55.011 0.289 RESID 11 (E): CB 34.400 34.400 34.200 0.200 RESID 12 (E): N 127.188 127.188 125.829 1.359 RESID 12 (E): HA 4.548 4.548 4.749 -0.201 RESID 12 (E): CA 55.307 55.307 55.073 0.234 RESID 12 (E): CB 31.411 31.411 31.383 0.028 RESID 13 (K): N 128.411 128.411 126.618 1.793 RESID 13 (K): HA 4.318 4.318 4.477 -0.159 RESID 13 (K): CA 54.170 54.170 54.630 -0.460 RESID 13 (K): CB 35.204 35.204 35.429 -0.225 RESID 14 (Q): N 117.310 117.310 121.541 -4.231 RESID 14 (Q): HA 5.190 5.190 4.252 0.938 RESID 14 (Q): CA 54.560 54.560 55.253 -0.693 RESID 14 (Q): CB 32.163 32.163 30.008 2.155 RESID 15 (D): N 124.496 124.496 120.525 3.971 RESID 15 (D): HA 4.911 4.911 4.725 0.186 RESID 15 (D): CA 52.650 52.650 52.846 -0.196 RESID 15 (D): CB 41.127 41.127 42.353 -1.226 RESID 16 (D): N 118.260 118.260 115.032 3.228 RESID 16 (D): HA 4.449 4.449 4.464 -0.015 RESID 16 (D): CA 56.000 56.000 56.154 -0.154 RESID 16 (D): CB 40.130 40.130 40.936 -0.806 RESID 17 (R): N 120.200 120.200 119.621 0.579 RESID 17 (R): HA 4.470 4.470 4.441 0.029 RESID 17 (R): CA 55.000 55.000 56.076 -1.076 RESID 17 (R): CB 30.646 30.646 30.915 -0.269 RESID 18 (G): N 109.972 109.972 106.621 3.351 RESID 18 (G): CA 45.400 45.400 44.737 0.663 RESID 19 (R): N 124.040 124.040 122.228 1.812 RESID 19 (R): HA 4.494 4.494 4.700 -0.206 RESID 19 (R): CA 56.070 56.070 54.809 1.261 RESID 19 (R): CB 31.000 31.000 31.994 -0.994 RESID 20 (S): N 121.540 121.540 120.239 1.301 RESID 20 (S): HA 5.135 5.135 4.353 0.782 RESID 20 (S): CA 59.487 59.487 57.504 1.983 RESID 20 (S): CB 64.070 64.070 63.951 0.119 RESID 21 (Y): N 120.900 120.900 122.265 -1.365 RESID 21 (Y): HA 4.392 4.392 3.807 0.585 RESID 21 (Y): CA 55.700 55.700 55.091 0.609 RESID 21 (Y): CB 38.246 38.246 38.602 -0.356 RESID 22 (Y): N 118.453 118.453 116.810 1.643 RESID 22 (Y): HA 5.199 5.199 5.012 0.187 RESID 22 (Y): CA 57.093 57.093 56.749 0.344 RESID 22 (Y): CB 40.891 40.891 40.587 0.304 RESID 23 (V): N 123.096 123.096 124.063 -0.967 RESID 23 (V): HA 4.450 4.450 4.532 -0.082 RESID 23 (V): CA 60.617 60.617 60.811 -0.194 RESID 23 (V): CB 34.811 34.811 33.647 1.164 RESID 24 (D): N 126.236 126.236 129.724 -3.488 RESID 24 (D): HA 3.756 3.756 4.535 -0.779 RESID 24 (D): CA 51.513 51.513 52.759 -1.246 RESID 24 (D): CB 39.372 39.372 41.757 -2.385 RESID 25 (H): N 124.507 124.507 125.161 -0.654 RESID 25 (H): HA 4.209 4.209 4.312 -0.103 RESID 25 (H): CA 58.724 58.724 57.258 1.466 RESID 25 (H): CB 30.250 30.250 30.402 -0.152 RESID 26 (N): N 117.758 117.758 118.823 -1.065 RESID 26 (N): HA 4.547 4.547 4.468 0.079 RESID 26 (N): CA 55.300 55.300 55.594 -0.294 RESID 26 (N): CB 38.600 38.600 38.668 -0.068 RESID 27 (S): HA 4.361 4.361 4.499 -0.138 RESID 27 (S): CA 58.351 58.351 58.247 0.104 RESID 27 (S): CB 64.420 64.420 64.137 0.283 RESID 28 (K): N 120.643 120.643 117.856 2.787 RESID 28 (K): HA 3.881 3.881 4.074 -0.193 RESID 28 (K): CA 56.836 56.836 57.219 -0.383 RESID 28 (K): CB 29.505 29.505 30.457 -0.952 RESID 29 (T): N 113.963 113.963 115.614 -1.651 RESID 29 (T): HA 4.460 4.460 4.537 -0.077 RESID 29 (T): CA 61.338 61.338 61.089 0.249 RESID 29 (T): CB 71.257 71.257 70.502 0.755 RESID 30 (T): N 118.007 118.007 122.391 -4.384 RESID 30 (T): HA 5.211 5.211 5.181 0.030 RESID 30 (T): CA 61.015 61.015 61.384 -0.369 RESID 30 (T): CB 71.260 71.260 68.681 2.579 RESID 31 (T): N 119.453 119.453 119.345 0.108 RESID 31 (T): HA 4.790 4.790 4.658 0.132 RESID 31 (T): CA 59.882 59.882 60.874 -0.992 RESID 31 (T): CB 70.113 70.113 71.731 -1.618 RESID 32 (W): N 125.784 125.784 123.017 2.767 RESID 32 (W): HA 4.882 4.882 5.148 -0.266 RESID 32 (W): CA 58.335 58.335 56.901 1.434 RESID 32 (W): CB 29.883 29.883 29.316 0.567 RESID 33 (S): N 118.326 118.326 118.947 -0.621 RESID 33 (S): HA 4.604 4.604 4.772 -0.168 RESID 33 (S): CA 57.210 57.210 56.900 0.310 RESID 33 (S): CB 64.000 64.000 65.104 -1.104 RESID 34 (K): N 128.842 128.842 124.029 4.813 RESID 34 (K): HA 2.910 2.910 4.105 -1.195 RESID 34 (K): CA 54.548 54.548 53.733 0.814 RESID 34 (K): CB 32.552 32.552 32.218 0.334 RESID 35 (P): HA 4.090 4.090 2.251 1.839 RESID 35 (P): CA 62.200 62.200 62.315 -0.115 RESID 35 (P): CB 31.407 31.407 31.454 -0.047 RESID 36 (T): N 114.599 114.599 114.778 -0.179 RESID 36 (T): HA 4.180 4.180 4.099 0.081 RESID 36 (T): CA 61.012 61.012 66.424 -5.412 RESID 36 (T): CB 70.447 70.447 69.106 1.341 RESID 37 (M): N 123.290 123.290 120.909 2.381 RESID 37 (M): HA 4.345 4.345 4.537 -0.192 RESID 37 (M): CA 55.320 55.320 55.009 0.311 RESID 37 (M): CB 32.540 32.540 32.782 -0.242 RESID 38 (E): N 123.080 123.080 125.616 -2.536 RESID 38 (E): HA 4.370 4.370 4.153 0.217 RESID 38 (E): CA 55.654 55.654 56.649 -0.995 RESID 38 (E): CB 29.889 29.889 29.283 0.606 N HA C CA CB H RESID 6 (L): -0.218 -0.069 ----- -0.693 1.736 ----- RESID 7 (P): ----- 0.193 ----- -0.523 -1.449 ----- RESID 8 (P): ----- 0.218 ----- -0.601 0.686 ----- RESID 9 (G): 4.064 ----- ----- 0.756 ----- ----- RESID 10 (W): 0.481 0.181 ----- 0.780 -0.602 ----- RESID 11 (E): 2.509 -0.066 ----- 0.289 0.200 ----- RESID 12 (E): 1.359 -0.201 ----- 0.234 0.028 ----- RESID 13 (K): 1.793 -0.159 ----- -0.460 -0.225 ----- RESID 14 (Q): -4.231 0.938 ----- -0.693 2.155 ----- RESID 15 (D): 3.971 0.186 ----- -0.196 -1.226 ----- RESID 16 (D): 3.228 -0.015 ----- -0.154 -0.806 ----- RESID 17 (R): 0.579 0.029 ----- -1.076 -0.269 ----- RESID 18 (G): 3.351 ----- ----- 0.663 ----- ----- RESID 19 (R): 1.812 -0.206 ----- 1.261 -0.994 ----- RESID 20 (S): 1.301 0.782 ----- 1.983 0.119 ----- RESID 21 (Y): -1.365 0.585 ----- 0.609 -0.356 ----- RESID 22 (Y): 1.643 0.187 ----- 0.344 0.304 ----- RESID 23 (V): -0.967 -0.082 ----- -0.194 1.164 ----- RESID 24 (D): -3.488 -0.779 ----- -1.246 -2.385 ----- RESID 25 (H): -0.654 -0.103 ----- 1.466 -0.152 ----- RESID 26 (N): -1.065 0.079 ----- -0.294 -0.068 ----- RESID 27 (S): ----- -0.138 ----- 0.104 0.283 ----- RESID 28 (K): 2.787 -0.193 ----- -0.383 -0.952 ----- RESID 29 (T): -1.651 -0.077 ----- 0.249 0.755 ----- RESID 30 (T): -4.384 0.030 ----- -0.369 2.579 ----- RESID 31 (T): 0.108 0.132 ----- -0.992 -1.618 ----- RESID 32 (W): 2.767 -0.266 ----- 1.434 0.567 ----- RESID 33 (S): -0.621 -0.168 ----- 0.310 -1.104 ----- RESID 34 (K): 4.813 -1.195 ----- 0.814 0.334 ----- RESID 35 (P): ----- 1.839 ----- -0.115 -0.047 ----- RESID 36 (T): -0.179 0.081 ----- -5.412 1.341 ----- RESID 37 (M): 2.381 -0.192 ----- 0.311 -0.242 ----- RESID 38 (E): -2.536 0.217 ----- -0.995 0.606 ----- DATA CS_STAT_INFO N RMS: 2.478 ppm Count: 30 Average Difference: -0.645 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 34 Average Difference: -0.081 +/- 0.504 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: 1.218 ppm Count: 34 Average Difference: 0.049 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 31 Average Difference: -0.012 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (G): N 111.909 111.909 113.721 -1.812 RESID 5 (G): CA 45.449 45.449 45.797 -0.348 RESID 6 (L): N 121.975 121.975 123.363 -1.388 RESID 6 (L): HA 4.540 4.540 4.865 -0.325 RESID 6 (L): CA 52.250 52.250 52.066 0.185 RESID 6 (L): CB 42.450 42.450 41.873 0.577 RESID 7 (P): HA 4.700 4.700 4.587 0.113 RESID 7 (P): CA 61.200 61.200 61.740 -0.540 RESID 7 (P): CB 29.700 29.700 31.140 -1.440 RESID 8 (P): HA 4.414 4.414 4.243 0.171 RESID 8 (P): CA 64.040 64.040 64.370 -0.330 RESID 8 (P): CB 31.784 31.784 30.959 0.825 RESID 9 (G): N 113.440 113.440 109.861 3.579 RESID 9 (G): CA 45.460 45.460 44.766 0.694 RESID 10 (W): N 119.937 119.937 119.288 0.649 RESID 10 (W): HA 5.566 5.566 5.370 0.196 RESID 10 (W): CA 56.830 56.830 56.097 0.733 RESID 10 (W): CB 31.780 31.780 32.879 -1.099 RESID 11 (E): N 122.950 122.950 121.471 1.479 RESID 11 (E): HA 4.630 4.630 4.751 -0.121 RESID 11 (E): CA 55.300 55.300 55.693 -0.393 RESID 11 (E): CB 34.400 34.400 33.690 0.710 RESID 12 (E): N 127.188 127.188 126.696 0.492 RESID 12 (E): HA 4.548 4.548 4.854 -0.306 RESID 12 (E): CA 55.307 55.307 56.217 -0.910 RESID 12 (E): CB 31.411 31.411 30.328 1.083 RESID 13 (K): N 128.411 128.411 126.074 2.337 RESID 13 (K): HA 4.318 4.318 4.450 -0.132 RESID 13 (K): CA 54.170 54.170 54.279 -0.109 RESID 13 (K): CB 35.204 35.204 36.250 -1.046 RESID 14 (Q): N 117.310 117.310 120.706 -3.396 RESID 14 (Q): HA 5.190 5.190 4.550 0.640 RESID 14 (Q): CA 54.560 54.560 53.771 0.789 RESID 14 (Q): CB 32.163 32.163 31.182 0.981 RESID 15 (D): N 124.496 124.496 122.401 2.095 RESID 15 (D): HA 4.911 4.911 4.760 0.151 RESID 15 (D): CA 52.650 52.650 54.680 -2.030 RESID 15 (D): CB 41.127 41.127 42.114 -0.987 RESID 16 (D): N 118.260 118.260 119.525 -1.265 RESID 16 (D): HA 4.449 4.449 4.504 -0.055 RESID 16 (D): CA 56.000 56.000 56.508 -0.508 RESID 16 (D): CB 40.130 40.130 40.672 -0.542 RESID 17 (R): N 120.200 120.200 117.547 2.653 RESID 17 (R): HA 4.470 4.470 4.420 0.050 RESID 17 (R): CA 55.000 55.000 56.009 -1.009 RESID 17 (R): CB 30.646 30.646 30.003 0.643 RESID 18 (G): N 109.972 109.972 106.752 3.220 RESID 18 (G): CA 45.400 45.400 45.140 0.260 RESID 19 (R): N 124.040 124.040 121.243 2.797 RESID 19 (R): HA 4.494 4.494 4.499 -0.005 RESID 19 (R): CA 56.070 56.070 54.999 1.071 RESID 19 (R): CB 31.000 31.000 30.329 0.671 RESID 20 (S): N 121.540 121.540 120.420 1.120 RESID 20 (S): HA 5.135 5.135 4.389 0.746 RESID 20 (S): CA 59.487 59.487 57.500 1.987 RESID 20 (S): CB 64.070 64.070 63.580 0.490 RESID 21 (Y): N 120.900 120.900 124.254 -3.354 RESID 21 (Y): HA 4.392 4.392 3.727 0.665 RESID 21 (Y): CA 55.700 55.700 53.951 1.749 RESID 21 (Y): CB 38.246 38.246 38.693 -0.447 RESID 22 (Y): N 118.453 118.453 116.217 2.236 RESID 22 (Y): HA 5.199 5.199 4.885 0.314 RESID 22 (Y): CA 57.093 57.093 55.963 1.130 RESID 22 (Y): CB 40.891 40.891 39.772 1.119 RESID 23 (V): N 123.096 123.096 124.580 -1.484 RESID 23 (V): HA 4.450 4.450 4.235 0.215 RESID 23 (V): CA 60.617 60.617 61.476 -0.859 RESID 23 (V): CB 34.811 34.811 31.166 3.645 RESID 24 (D): N 126.236 126.236 128.201 -1.965 RESID 24 (D): HA 3.756 3.756 3.933 -0.177 RESID 24 (D): CA 51.513 51.513 53.287 -1.774 RESID 24 (D): CB 39.372 39.372 41.140 -1.768 RESID 25 (H): N 124.507 124.507 125.875 -1.368 RESID 25 (H): HA 4.209 4.209 4.356 -0.147 RESID 25 (H): CA 58.724 58.724 57.977 0.747 RESID 25 (H): CB 30.250 30.250 29.791 0.459 RESID 26 (N): N 117.758 117.758 118.464 -0.706 RESID 26 (N): HA 4.547 4.547 4.473 0.074 RESID 26 (N): CA 55.300 55.300 55.224 0.076 RESID 26 (N): CB 38.600 38.600 38.663 -0.063 RESID 27 (S): HA 4.361 4.361 4.473 -0.112 RESID 27 (S): CA 58.351 58.351 58.087 0.264 RESID 27 (S): CB 64.420 64.420 64.294 0.126 RESID 28 (K): N 120.643 120.643 119.365 1.278 RESID 28 (K): HA 3.881 3.881 4.032 -0.151 RESID 28 (K): CA 56.836 56.836 57.109 -0.273 RESID 28 (K): CB 29.505 29.505 30.055 -0.550 RESID 29 (T): N 113.963 113.963 115.809 -1.846 RESID 29 (T): HA 4.460 4.460 4.463 -0.003 RESID 29 (T): CA 61.338 61.338 60.755 0.583 RESID 29 (T): CB 71.257 71.257 70.793 0.464 RESID 30 (T): N 118.007 118.007 123.164 -5.157 RESID 30 (T): HA 5.211 5.211 4.624 0.587 RESID 30 (T): CA 61.015 61.015 61.887 -0.872 RESID 30 (T): CB 71.260 71.260 69.178 2.082 RESID 31 (T): N 119.453 119.453 119.511 -0.058 RESID 31 (T): HA 4.790 4.790 4.498 0.292 RESID 31 (T): CA 59.882 59.882 60.791 -0.909 RESID 31 (T): CB 70.113 70.113 70.639 -0.526 RESID 32 (W): N 125.784 125.784 123.470 2.314 RESID 32 (W): HA 4.882 4.882 5.077 -0.195 RESID 32 (W): CA 58.335 58.335 57.184 1.151 RESID 32 (W): CB 29.883 29.883 29.380 0.503 RESID 33 (S): N 118.326 118.326 119.173 -0.847 RESID 33 (S): HA 4.604 4.604 4.839 -0.235 RESID 33 (S): CA 57.210 57.210 57.222 -0.012 RESID 33 (S): CB 64.000 64.000 66.482 -2.482 RESID 34 (K): N 128.842 128.842 123.393 5.449 RESID 34 (K): HA 2.910 2.910 4.145 -1.235 RESID 34 (K): CA 54.548 54.548 54.717 -0.169 RESID 34 (K): CB 32.552 32.552 32.348 0.204 RESID 35 (P): HA 4.090 4.090 2.118 1.972 RESID 35 (P): CA 62.200 62.200 60.901 1.299 RESID 35 (P): CB 31.407 31.407 31.731 -0.324 RESID 36 (T): N 114.599 114.599 116.199 -1.600 RESID 36 (T): HA 4.180 4.180 4.279 -0.099 RESID 36 (T): CA 61.012 61.012 64.204 -3.192 RESID 36 (T): CB 70.447 70.447 67.200 3.247 RESID 37 (M): N 123.290 123.290 126.125 -2.835 RESID 37 (M): HA 4.345 4.345 4.507 -0.162 RESID 37 (M): CA 55.320 55.320 54.945 0.375 RESID 37 (M): CB 32.540 32.540 34.992 -2.452 RESID 38 (E): N 123.080 123.080 124.800 -1.720 RESID 38 (E): HA 4.370 4.370 4.409 -0.039 RESID 38 (E): CA 55.654 55.654 56.802 -1.148 RESID 38 (E): CB 29.889 29.889 30.527 -0.638 N HA C CA CB H RESID 6 (L): -1.388 -0.325 ----- 0.185 0.577 ----- RESID 7 (P): ----- 0.113 ----- -0.540 -1.440 ----- RESID 8 (P): ----- 0.171 ----- -0.330 0.825 ----- RESID 9 (G): 3.579 ----- ----- 0.694 ----- ----- RESID 10 (W): 0.649 0.196 ----- 0.733 -1.099 ----- RESID 11 (E): 1.479 -0.121 ----- -0.393 0.710 ----- RESID 12 (E): 0.492 -0.306 ----- -0.910 1.083 ----- RESID 13 (K): 2.337 -0.132 ----- -0.109 -1.046 ----- RESID 14 (Q): -3.396 0.640 ----- 0.789 0.981 ----- RESID 15 (D): 2.095 0.151 ----- -2.030 -0.987 ----- RESID 16 (D): -1.265 -0.055 ----- -0.508 -0.542 ----- RESID 17 (R): 2.653 0.050 ----- -1.009 0.643 ----- RESID 18 (G): 3.220 ----- ----- 0.260 ----- ----- RESID 19 (R): 2.797 -0.005 ----- 1.071 0.671 ----- RESID 20 (S): 1.120 0.746 ----- 1.987 0.490 ----- RESID 21 (Y): -3.354 0.665 ----- 1.749 -0.447 ----- RESID 22 (Y): 2.236 0.314 ----- 1.130 1.119 ----- RESID 23 (V): -1.484 0.215 ----- -0.859 3.645 ----- RESID 24 (D): -1.965 -0.177 ----- -1.774 -1.768 ----- RESID 25 (H): -1.368 -0.147 ----- 0.747 0.459 ----- RESID 26 (N): -0.706 0.074 ----- 0.076 -0.063 ----- RESID 27 (S): ----- -0.112 ----- 0.264 0.126 ----- RESID 28 (K): 1.278 -0.151 ----- -0.273 -0.550 ----- RESID 29 (T): -1.846 -0.003 ----- 0.583 0.464 ----- RESID 30 (T): -5.157 0.587 ----- -0.872 2.082 ----- RESID 31 (T): -0.058 0.292 ----- -0.909 -0.526 ----- RESID 32 (W): 2.314 -0.195 ----- 1.151 0.503 ----- RESID 33 (S): -0.847 -0.235 ----- -0.012 -2.482 ----- RESID 34 (K): 5.449 -1.235 ----- -0.169 0.204 ----- RESID 35 (P): ----- 1.972 ----- 1.299 -0.324 ----- RESID 36 (T): -1.600 -0.099 ----- -3.192 3.247 ----- RESID 37 (M): -2.835 -0.162 ----- 0.375 -2.452 ----- RESID 38 (E): -1.720 -0.039 ----- -1.148 -0.638 ----- DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 30 Average Difference: -0.030 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 34 Average Difference: -0.110 +/- 0.495 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: 1.075 ppm Count: 34 Average Difference: 0.067 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 31 Average Difference: -0.112 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (G): N 111.909 111.909 108.843 3.066 RESID 5 (G): CA 45.449 45.449 45.479 -0.030 RESID 6 (L): N 121.975 121.975 122.430 -0.455 RESID 6 (L): HA 4.540 4.540 4.856 -0.316 RESID 6 (L): CA 52.250 52.250 52.003 0.247 RESID 6 (L): CB 42.450 42.450 41.587 0.863 RESID 7 (P): HA 4.700 4.700 4.622 0.078 RESID 7 (P): CA 61.200 61.200 61.680 -0.480 RESID 7 (P): CB 29.700 29.700 31.235 -1.535 RESID 8 (P): HA 4.414 4.414 4.293 0.121 RESID 8 (P): CA 64.040 64.040 64.407 -0.367 RESID 8 (P): CB 31.784 31.784 31.308 0.476 RESID 9 (G): N 113.440 113.440 110.129 3.311 RESID 9 (G): CA 45.460 45.460 44.992 0.468 RESID 10 (W): N 119.937 119.937 119.880 0.057 RESID 10 (W): HA 5.566 5.566 5.265 0.301 RESID 10 (W): CA 56.830 56.830 56.134 0.696 RESID 10 (W): CB 31.780 31.780 32.944 -1.164 RESID 11 (E): N 122.950 122.950 119.430 3.520 RESID 11 (E): HA 4.630 4.630 4.719 -0.089 RESID 11 (E): CA 55.300 55.300 55.393 -0.093 RESID 11 (E): CB 34.400 34.400 34.103 0.297 RESID 12 (E): N 127.188 127.188 126.987 0.201 RESID 12 (E): HA 4.548 4.548 4.743 -0.195 RESID 12 (E): CA 55.307 55.307 55.990 -0.683 RESID 12 (E): CB 31.411 31.411 30.754 0.657 RESID 13 (K): N 128.411 128.411 127.272 1.139 RESID 13 (K): HA 4.318 4.318 4.456 -0.138 RESID 13 (K): CA 54.170 54.170 54.058 0.112 RESID 13 (K): CB 35.204 35.204 34.910 0.294 RESID 14 (Q): N 117.310 117.310 122.265 -4.955 RESID 14 (Q): HA 5.190 5.190 4.351 0.839 RESID 14 (Q): CA 54.560 54.560 54.173 0.387 RESID 14 (Q): CB 32.163 32.163 30.275 1.888 RESID 15 (D): N 124.496 124.496 122.651 1.845 RESID 15 (D): HA 4.911 4.911 4.640 0.271 RESID 15 (D): CA 52.650 52.650 55.314 -2.664 RESID 15 (D): CB 41.127 41.127 41.889 -0.762 RESID 16 (D): N 118.260 118.260 119.180 -0.920 RESID 16 (D): HA 4.449 4.449 4.432 0.017 RESID 16 (D): CA 56.000 56.000 56.412 -0.412 RESID 16 (D): CB 40.130 40.130 41.036 -0.906 RESID 17 (R): N 120.200 120.200 116.883 3.317 RESID 17 (R): HA 4.470 4.470 4.386 0.084 RESID 17 (R): CA 55.000 55.000 56.018 -1.018 RESID 17 (R): CB 30.646 30.646 29.541 1.105 RESID 18 (G): N 109.972 109.972 108.393 1.579 RESID 18 (G): CA 45.400 45.400 44.926 0.474 RESID 19 (R): N 124.040 124.040 122.183 1.857 RESID 19 (R): HA 4.494 4.494 4.392 0.102 RESID 19 (R): CA 56.070 56.070 55.894 0.176 RESID 19 (R): CB 31.000 31.000 30.451 0.548 RESID 20 (S): N 121.540 121.540 120.945 0.595 RESID 20 (S): HA 5.135 5.135 4.440 0.695 RESID 20 (S): CA 59.487 59.487 57.355 2.132 RESID 20 (S): CB 64.070 64.070 63.282 0.788 RESID 21 (Y): N 120.900 120.900 122.726 -1.826 RESID 21 (Y): HA 4.392 4.392 4.009 0.383 RESID 21 (Y): CA 55.700 55.700 54.692 1.008 RESID 21 (Y): CB 38.246 38.246 38.464 -0.218 RESID 22 (Y): N 118.453 118.453 116.569 1.884 RESID 22 (Y): HA 5.199 5.199 4.947 0.252 RESID 22 (Y): CA 57.093 57.093 56.643 0.450 RESID 22 (Y): CB 40.891 40.891 41.039 -0.148 RESID 23 (V): N 123.096 123.096 118.808 4.288 RESID 23 (V): HA 4.450 4.450 4.409 0.041 RESID 23 (V): CA 60.617 60.617 60.716 -0.099 RESID 23 (V): CB 34.811 34.811 32.546 2.265 RESID 24 (D): N 126.236 126.236 126.084 0.152 RESID 24 (D): HA 3.756 3.756 4.321 -0.565 RESID 24 (D): CA 51.513 51.513 52.234 -0.721 RESID 24 (D): CB 39.372 39.372 42.352 -2.980 RESID 25 (H): N 124.507 124.507 124.854 -0.347 RESID 25 (H): HA 4.209 4.209 4.367 -0.158 RESID 25 (H): CA 58.724 58.724 57.846 0.878 RESID 25 (H): CB 30.250 30.250 29.849 0.401 RESID 26 (N): N 117.758 117.758 116.985 0.773 RESID 26 (N): HA 4.547 4.547 4.492 0.056 RESID 26 (N): CA 55.300 55.300 55.716 -0.416 RESID 26 (N): CB 38.600 38.600 38.844 -0.244 RESID 27 (S): HA 4.361 4.361 4.447 -0.086 RESID 27 (S): CA 58.351 58.351 57.698 0.653 RESID 27 (S): CB 64.420 64.420 63.480 0.940 RESID 28 (K): N 120.643 120.643 118.645 1.998 RESID 28 (K): HA 3.881 3.881 4.099 -0.218 RESID 28 (K): CA 56.836 56.836 57.109 -0.273 RESID 28 (K): CB 29.505 29.505 30.113 -0.608 RESID 29 (T): N 113.963 113.963 112.340 1.623 RESID 29 (T): HA 4.460 4.460 4.565 -0.105 RESID 29 (T): CA 61.338 61.338 59.980 1.359 RESID 29 (T): CB 71.257 71.257 70.704 0.553 RESID 30 (T): N 118.007 118.007 118.612 -0.605 RESID 30 (T): HA 5.211 5.211 4.833 0.378 RESID 30 (T): CA 61.015 61.015 61.559 -0.544 RESID 30 (T): CB 71.260 71.260 69.445 1.815 RESID 31 (T): N 119.453 119.453 121.118 -1.665 RESID 31 (T): HA 4.790 4.790 4.588 0.202 RESID 31 (T): CA 59.882 59.882 60.735 -0.853 RESID 31 (T): CB 70.113 70.113 70.260 -0.147 RESID 32 (W): N 125.784 125.784 122.792 2.992 RESID 32 (W): HA 4.882 4.882 5.084 -0.202 RESID 32 (W): CA 58.335 58.335 56.537 1.798 RESID 32 (W): CB 29.883 29.883 29.191 0.692 RESID 33 (S): N 118.326 118.326 118.382 -0.056 RESID 33 (S): HA 4.604 4.604 4.775 -0.171 RESID 33 (S): CA 57.210 57.210 57.166 0.044 RESID 33 (S): CB 64.000 64.000 65.367 -1.367 RESID 34 (K): N 128.842 128.842 124.917 3.925 RESID 34 (K): HA 2.910 2.910 4.190 -1.280 RESID 34 (K): CA 54.548 54.548 54.187 0.361 RESID 34 (K): CB 32.552 32.552 32.132 0.420 RESID 35 (P): HA 4.090 4.090 2.066 2.024 RESID 35 (P): CA 62.200 62.200 61.781 0.419 RESID 35 (P): CB 31.407 31.407 31.384 0.023 RESID 36 (T): N 114.599 114.599 113.536 1.063 RESID 36 (T): HA 4.180 4.180 4.032 0.148 RESID 36 (T): CA 61.012 61.012 62.357 -1.345 RESID 36 (T): CB 70.447 70.447 68.844 1.603 RESID 37 (M): N 123.290 123.290 124.214 -0.924 RESID 37 (M): HA 4.345 4.345 4.179 0.166 RESID 37 (M): CA 55.320 55.320 58.920 -3.600 RESID 37 (M): CB 32.540 32.540 33.138 -0.598 RESID 38 (E): N 123.080 123.080 118.010 5.070 RESID 38 (E): HA 4.370 4.370 4.497 -0.127 RESID 38 (E): CA 55.654 55.654 55.564 0.090 RESID 38 (E): CB 29.889 29.889 30.599 -0.710 N HA C CA CB H RESID 6 (L): -0.455 -0.316 ----- 0.247 0.863 ----- RESID 7 (P): ----- 0.078 ----- -0.480 -1.535 ----- RESID 8 (P): ----- 0.121 ----- -0.367 0.476 ----- RESID 9 (G): 3.311 ----- ----- 0.468 ----- ----- RESID 10 (W): 0.057 0.301 ----- 0.696 -1.164 ----- RESID 11 (E): 3.520 -0.089 ----- -0.093 0.297 ----- RESID 12 (E): 0.201 -0.195 ----- -0.683 0.657 ----- RESID 13 (K): 1.139 -0.138 ----- 0.112 0.294 ----- RESID 14 (Q): -4.955 0.839 ----- 0.387 1.888 ----- RESID 15 (D): 1.845 0.271 ----- -2.664 -0.762 ----- RESID 16 (D): -0.920 0.017 ----- -0.412 -0.906 ----- RESID 17 (R): 3.317 0.084 ----- -1.018 1.105 ----- RESID 18 (G): 1.579 ----- ----- 0.474 ----- ----- RESID 19 (R): 1.857 0.102 ----- 0.176 0.548 ----- RESID 20 (S): 0.595 0.695 ----- 2.132 0.788 ----- RESID 21 (Y): -1.826 0.383 ----- 1.008 -0.218 ----- RESID 22 (Y): 1.884 0.252 ----- 0.450 -0.148 ----- RESID 23 (V): 4.288 0.041 ----- -0.099 2.265 ----- RESID 24 (D): 0.152 -0.565 ----- -0.721 -2.980 ----- RESID 25 (H): -0.347 -0.158 ----- 0.878 0.401 ----- RESID 26 (N): 0.773 0.056 ----- -0.416 -0.244 ----- RESID 27 (S): ----- -0.086 ----- 0.653 0.940 ----- RESID 28 (K): 1.998 -0.218 ----- -0.273 -0.608 ----- RESID 29 (T): 1.623 -0.105 ----- 1.359 0.553 ----- RESID 30 (T): -0.605 0.378 ----- -0.544 1.815 ----- RESID 31 (T): -1.665 0.202 ----- -0.853 -0.147 ----- RESID 32 (W): 2.992 -0.202 ----- 1.798 0.692 ----- RESID 33 (S): -0.056 -0.171 ----- 0.044 -1.367 ----- RESID 34 (K): 3.925 -1.280 ----- 0.361 0.420 ----- RESID 35 (P): ----- 2.024 ----- 0.419 0.023 ----- RESID 36 (T): 1.063 0.148 ----- -1.345 1.603 ----- RESID 37 (M): -0.924 0.166 ----- -3.600 -0.598 ----- RESID 38 (E): 5.070 -0.127 ----- 0.090 -0.710 ----- DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 30 Average Difference: -1.083 +/- 2.142 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 34 Average Difference: -0.098 +/- 0.509 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: 1.075 ppm Count: 34 Average Difference: 0.054 +/- 1.089 ppm DATA CS_STAT_INFO CB RMS: 1.100 ppm Count: 31 Average Difference: -0.137 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (G): N 111.909 111.909 109.930 1.979 RESID 5 (G): CA 45.449 45.449 44.325 1.124 RESID 6 (L): N 121.975 121.975 118.891 3.084 RESID 6 (L): HA 4.540 4.540 4.846 -0.306 RESID 6 (L): CA 52.250 52.250 51.947 0.303 RESID 6 (L): CB 42.450 42.450 41.995 0.455 RESID 7 (P): HA 4.700 4.700 4.498 0.202 RESID 7 (P): CA 61.200 61.200 61.891 -0.690 RESID 7 (P): CB 29.700 29.700 30.709 -1.009 RESID 8 (P): HA 4.414 4.414 4.141 0.273 RESID 8 (P): CA 64.040 64.040 64.767 -0.727 RESID 8 (P): CB 31.784 31.784 30.132 1.652 RESID 9 (G): N 113.440 113.440 108.765 4.675 RESID 9 (G): CA 45.460 45.460 45.134 0.326 RESID 10 (W): N 119.937 119.937 120.288 -0.351 RESID 10 (W): HA 5.566 5.566 4.821 0.745 RESID 10 (W): CA 56.830 56.830 56.958 -0.128 RESID 10 (W): CB 31.780 31.780 30.394 1.386 RESID 11 (E): N 122.950 122.950 123.251 -0.301 RESID 11 (E): HA 4.630 4.630 4.732 -0.102 RESID 11 (E): CA 55.300 55.300 54.692 0.608 RESID 11 (E): CB 34.400 34.400 32.737 1.663 RESID 12 (E): N 127.188 127.188 127.378 -0.190 RESID 12 (E): HA 4.548 4.548 5.056 -0.508 RESID 12 (E): CA 55.307 55.307 55.406 -0.099 RESID 12 (E): CB 31.411 31.411 30.917 0.494 RESID 13 (K): N 128.411 128.411 125.488 2.923 RESID 13 (K): HA 4.318 4.318 4.615 -0.297 RESID 13 (K): CA 54.170 54.170 53.181 0.989 RESID 13 (K): CB 35.204 35.204 36.209 -1.005 RESID 14 (Q): N 117.310 117.310 122.064 -4.754 RESID 14 (Q): HA 5.190 5.190 4.463 0.727 RESID 14 (Q): CA 54.560 54.560 54.089 0.471 RESID 14 (Q): CB 32.163 32.163 29.490 2.673 RESID 15 (D): N 124.496 124.496 125.055 -0.559 RESID 15 (D): HA 4.911 4.911 4.655 0.256 RESID 15 (D): CA 52.650 52.650 54.813 -2.163 RESID 15 (D): CB 41.127 41.127 43.201 -2.074 RESID 16 (D): N 118.260 118.260 122.857 -4.597 RESID 16 (D): HA 4.449 4.449 4.479 -0.030 RESID 16 (D): CA 56.000 56.000 56.132 -0.132 RESID 16 (D): CB 40.130 40.130 40.999 -0.869 RESID 17 (R): N 120.200 120.200 117.425 2.775 RESID 17 (R): HA 4.470 4.470 4.340 0.130 RESID 17 (R): CA 55.000 55.000 56.370 -1.370 RESID 17 (R): CB 30.646 30.646 30.309 0.337 RESID 18 (G): N 109.972 109.972 106.464 3.508 RESID 18 (G): CA 45.400 45.400 45.353 0.047 RESID 19 (R): N 124.040 124.040 121.093 2.947 RESID 19 (R): HA 4.494 4.494 4.587 -0.093 RESID 19 (R): CA 56.070 56.070 54.394 1.676 RESID 19 (R): CB 31.000 31.000 30.133 0.867 RESID 20 (S): N 121.540 121.540 123.266 -1.726 RESID 20 (S): HA 5.135 5.135 4.491 0.644 RESID 20 (S): CA 59.487 59.487 59.229 0.258 RESID 20 (S): CB 64.070 64.070 62.889 1.181 RESID 21 (Y): N 120.900 120.900 124.741 -3.841 RESID 21 (Y): HA 4.392 4.392 3.682 0.710 RESID 21 (Y): CA 55.700 55.700 54.960 0.740 RESID 21 (Y): CB 38.246 38.246 39.106 -0.860 RESID 22 (Y): N 118.453 118.453 115.275 3.178 RESID 22 (Y): HA 5.199 5.199 5.477 -0.278 RESID 22 (Y): CA 57.093 57.093 56.066 1.027 RESID 22 (Y): CB 40.891 40.891 41.660 -0.769 RESID 23 (V): N 123.096 123.096 121.988 1.108 RESID 23 (V): HA 4.450 4.450 4.561 -0.111 RESID 23 (V): CA 60.617 60.617 60.776 -0.159 RESID 23 (V): CB 34.811 34.811 34.400 0.411 RESID 24 (D): N 126.236 126.236 126.818 -0.582 RESID 24 (D): HA 3.756 3.756 4.488 -0.732 RESID 24 (D): CA 51.513 51.513 52.022 -0.509 RESID 24 (D): CB 39.372 39.372 42.335 -2.963 RESID 25 (H): N 124.507 124.507 124.088 0.419 RESID 25 (H): HA 4.209 4.209 4.320 -0.111 RESID 25 (H): CA 58.724 58.724 58.271 0.453 RESID 25 (H): CB 30.250 30.250 30.509 -0.259 RESID 26 (N): N 117.758 117.758 118.078 -0.320 RESID 26 (N): HA 4.547 4.547 4.414 0.133 RESID 26 (N): CA 55.300 55.300 55.256 0.044 RESID 26 (N): CB 38.600 38.600 38.813 -0.213 RESID 27 (S): HA 4.361 4.361 4.524 -0.163 RESID 27 (S): CA 58.351 58.351 57.810 0.541 RESID 27 (S): CB 64.420 64.420 64.002 0.418 RESID 28 (K): N 120.643 120.643 116.891 3.752 RESID 28 (K): HA 3.881 3.881 3.980 -0.099 RESID 28 (K): CA 56.836 56.836 57.240 -0.404 RESID 28 (K): CB 29.505 29.505 29.696 -0.191 RESID 29 (T): N 113.963 113.963 113.409 0.554 RESID 29 (T): HA 4.460 4.460 4.163 0.297 RESID 29 (T): CA 61.338 61.338 62.834 -1.496 RESID 29 (T): CB 71.257 71.257 69.732 1.525 RESID 30 (T): N 118.007 118.007 116.295 1.712 RESID 30 (T): HA 5.211 5.211 4.477 0.734 RESID 30 (T): CA 61.015 61.015 60.388 0.627 RESID 30 (T): CB 71.260 71.260 70.042 1.218 RESID 31 (T): N 119.453 119.453 113.870 5.583 RESID 31 (T): HA 4.790 4.790 4.379 0.411 RESID 31 (T): CA 59.882 59.882 61.271 -1.389 RESID 31 (T): CB 70.113 70.113 69.453 0.660 RESID 32 (W): N 125.784 125.784 122.367 3.417 RESID 32 (W): HA 4.882 4.882 4.751 0.131 RESID 32 (W): CA 58.335 58.335 58.152 0.183 RESID 32 (W): CB 29.883 29.883 27.800 2.083 RESID 33 (S): N 118.326 118.326 118.615 -0.289 RESID 33 (S): HA 4.604 4.604 4.832 -0.228 RESID 33 (S): CA 57.210 57.210 56.973 0.237 RESID 33 (S): CB 64.000 64.000 65.103 -1.103 RESID 34 (K): N 128.842 128.842 125.782 3.060 RESID 34 (K): HA 2.910 2.910 4.204 -1.294 RESID 34 (K): CA 54.548 54.548 55.296 -0.748 RESID 34 (K): CB 32.552 32.552 31.477 1.075 RESID 35 (P): HA 4.090 4.090 2.151 1.939 RESID 35 (P): CA 62.200 62.200 61.482 0.718 RESID 35 (P): CB 31.407 31.407 31.169 0.238 RESID 36 (T): N 114.599 114.599 115.775 -1.176 RESID 36 (T): HA 4.180 4.180 4.450 -0.270 RESID 36 (T): CA 61.012 61.012 62.869 -1.857 RESID 36 (T): CB 70.447 70.447 69.487 0.960 RESID 37 (M): N 123.290 123.290 122.176 1.114 RESID 37 (M): HA 4.345 4.345 4.784 -0.439 RESID 37 (M): CA 55.320 55.320 53.993 1.327 RESID 37 (M): CB 32.540 32.540 34.414 -1.874 RESID 38 (E): N 123.080 123.080 121.609 1.471 RESID 38 (E): HA 4.370 4.370 4.326 0.044 RESID 38 (E): CA 55.654 55.654 56.695 -1.041 RESID 38 (E): CB 29.889 29.889 29.608 0.281 N HA C CA CB H RESID 6 (L): 3.084 -0.306 ----- 0.303 0.455 ----- RESID 7 (P): ----- 0.202 ----- -0.690 -1.009 ----- RESID 8 (P): ----- 0.273 ----- -0.727 1.652 ----- RESID 9 (G): 4.675 ----- ----- 0.326 ----- ----- RESID 10 (W): -0.351 0.745 ----- -0.128 1.386 ----- RESID 11 (E): -0.301 -0.102 ----- 0.608 1.663 ----- RESID 12 (E): -0.190 -0.508 ----- -0.099 0.494 ----- RESID 13 (K): 2.923 -0.297 ----- 0.989 -1.005 ----- RESID 14 (Q): -4.754 0.727 ----- 0.471 2.673 ----- RESID 15 (D): -0.559 0.256 ----- -2.163 -2.074 ----- RESID 16 (D): -4.597 -0.030 ----- -0.132 -0.869 ----- RESID 17 (R): 2.775 0.130 ----- -1.370 0.337 ----- RESID 18 (G): 3.508 ----- ----- 0.047 ----- ----- RESID 19 (R): 2.947 -0.093 ----- 1.676 0.867 ----- RESID 20 (S): -1.726 0.644 ----- 0.258 1.181 ----- RESID 21 (Y): -3.841 0.710 ----- 0.740 -0.860 ----- RESID 22 (Y): 3.178 -0.278 ----- 1.027 -0.769 ----- RESID 23 (V): 1.108 -0.111 ----- -0.159 0.411 ----- RESID 24 (D): -0.582 -0.732 ----- -0.509 -2.963 ----- RESID 25 (H): 0.419 -0.111 ----- 0.453 -0.259 ----- RESID 26 (N): -0.320 0.133 ----- 0.044 -0.213 ----- RESID 27 (S): ----- -0.163 ----- 0.541 0.418 ----- RESID 28 (K): 3.752 -0.099 ----- -0.404 -0.191 ----- RESID 29 (T): 0.554 0.297 ----- -1.496 1.525 ----- RESID 30 (T): 1.712 0.734 ----- 0.627 1.218 ----- RESID 31 (T): 5.583 0.411 ----- -1.389 0.660 ----- RESID 32 (W): 3.417 0.131 ----- 0.183 2.083 ----- RESID 33 (S): -0.289 -0.228 ----- 0.237 -1.103 ----- RESID 34 (K): 3.060 -1.294 ----- -0.748 1.075 ----- RESID 35 (P): ----- 1.939 ----- 0.718 0.238 ----- RESID 36 (T): -1.176 -0.270 ----- -1.857 0.960 ----- RESID 37 (M): 1.114 -0.439 ----- 1.327 -1.874 ----- RESID 38 (E): 1.471 0.044 ----- -1.041 0.281 ----- DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 30 Average Difference: -0.952 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.560 ppm Count: 34 Average Difference: -0.096 +/- 0.560 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: 0.909 ppm Count: 34 Average Difference: 0.036 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 31 Average Difference: -0.206 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (G): N 111.909 111.909 112.992 -1.083 RESID 5 (G): CA 45.449 45.449 44.248 1.201 RESID 6 (L): N 121.975 121.975 120.292 1.683 RESID 6 (L): HA 4.540 4.540 4.831 -0.291 RESID 6 (L): CA 52.250 52.250 51.498 0.752 RESID 6 (L): CB 42.450 42.450 41.199 1.251 RESID 7 (P): HA 4.700 4.700 4.420 0.280 RESID 7 (P): CA 61.200 61.200 61.943 -0.743 RESID 7 (P): CB 29.700 29.700 30.871 -1.171 RESID 8 (P): HA 4.414 4.414 4.203 0.211 RESID 8 (P): CA 64.040 64.040 64.476 -0.436 RESID 8 (P): CB 31.784 31.784 30.969 0.815 RESID 9 (G): N 113.440 113.440 111.491 1.949 RESID 9 (G): CA 45.460 45.460 45.138 0.322 RESID 10 (W): N 119.937 119.937 121.841 -1.904 RESID 10 (W): HA 5.566 5.566 4.680 0.886 RESID 10 (W): CA 56.830 56.830 56.086 0.744 RESID 10 (W): CB 31.780 31.780 30.177 1.603 RESID 11 (E): N 122.950 122.950 129.026 -6.076 RESID 11 (E): HA 4.630 4.630 4.412 0.218 RESID 11 (E): CA 55.300 55.300 54.678 0.622 RESID 11 (E): CB 34.400 34.400 31.376 3.024 RESID 12 (E): N 127.188 127.188 127.788 -0.600 RESID 12 (E): HA 4.548 4.548 4.769 -0.221 RESID 12 (E): CA 55.307 55.307 55.255 0.052 RESID 12 (E): CB 31.411 31.411 30.834 0.577 RESID 13 (K): N 128.411 128.411 125.852 2.559 RESID 13 (K): HA 4.318 4.318 4.629 -0.311 RESID 13 (K): CA 54.170 54.170 53.094 1.076 RESID 13 (K): CB 35.204 35.204 36.156 -0.952 RESID 14 (Q): N 117.310 117.310 121.069 -3.759 RESID 14 (Q): HA 5.190 5.190 4.924 0.266 RESID 14 (Q): CA 54.560 54.560 54.280 0.280 RESID 14 (Q): CB 32.163 32.163 30.704 1.459 RESID 15 (D): N 124.496 124.496 120.619 3.877 RESID 15 (D): HA 4.911 4.911 4.858 0.053 RESID 15 (D): CA 52.650 52.650 52.879 -0.229 RESID 15 (D): CB 41.127 41.127 42.389 -1.262 RESID 16 (D): N 118.260 118.260 118.348 -0.088 RESID 16 (D): HA 4.449 4.449 4.463 -0.014 RESID 16 (D): CA 56.000 56.000 56.497 -0.497 RESID 16 (D): CB 40.130 40.130 40.711 -0.581 RESID 17 (R): N 120.200 120.200 117.947 2.253 RESID 17 (R): HA 4.470 4.470 4.451 0.019 RESID 17 (R): CA 55.000 55.000 55.694 -0.694 RESID 17 (R): CB 30.646 30.646 30.436 0.210 RESID 18 (G): N 109.972 109.972 108.248 1.724 RESID 18 (G): CA 45.400 45.400 44.969 0.431 RESID 19 (R): N 124.040 124.040 121.964 2.076 RESID 19 (R): HA 4.494 4.494 4.720 -0.226 RESID 19 (R): CA 56.070 56.070 53.553 2.517 RESID 19 (R): CB 31.000 31.000 30.863 0.137 RESID 20 (S): N 121.540 121.540 120.426 1.114 RESID 20 (S): HA 5.135 5.135 4.717 0.418 RESID 20 (S): CA 59.487 59.487 57.779 1.708 RESID 20 (S): CB 64.070 64.070 63.503 0.567 RESID 21 (Y): N 120.900 120.900 122.357 -1.457 RESID 21 (Y): HA 4.392 4.392 3.026 1.366 RESID 21 (Y): CA 55.700 55.700 54.585 1.115 RESID 21 (Y): CB 38.246 38.246 38.965 -0.719 RESID 22 (Y): N 118.453 118.453 114.009 4.444 RESID 22 (Y): HA 5.199 5.199 5.136 0.063 RESID 22 (Y): CA 57.093 57.093 54.943 2.150 RESID 22 (Y): CB 40.891 40.891 40.271 0.620 RESID 23 (V): N 123.096 123.096 121.647 1.449 RESID 23 (V): HA 4.450 4.450 4.535 -0.085 RESID 23 (V): CA 60.617 60.617 60.821 -0.204 RESID 23 (V): CB 34.811 34.811 33.682 1.129 RESID 24 (D): N 126.236 126.236 127.098 -0.862 RESID 24 (D): HA 3.756 3.756 5.154 -1.398 RESID 24 (D): CA 51.513 51.513 52.879 -1.365 RESID 24 (D): CB 39.372 39.372 43.599 -4.227 RESID 25 (H): N 124.507 124.507 121.986 2.521 RESID 25 (H): HA 4.209 4.209 4.435 -0.226 RESID 25 (H): CA 58.724 58.724 58.818 -0.094 RESID 25 (H): CB 30.250 30.250 30.563 -0.313 RESID 26 (N): N 117.758 117.758 117.657 0.101 RESID 26 (N): HA 4.547 4.547 4.600 -0.053 RESID 26 (N): CA 55.300 55.300 55.922 -0.622 RESID 26 (N): CB 38.600 38.600 39.368 -0.768 RESID 27 (S): HA 4.361 4.361 4.590 -0.229 RESID 27 (S): CA 58.351 58.351 58.839 -0.488 RESID 27 (S): CB 64.420 64.420 63.685 0.735 RESID 28 (K): N 120.643 120.643 117.090 3.553 RESID 28 (K): HA 3.881 3.881 4.119 -0.238 RESID 28 (K): CA 56.836 56.836 56.900 -0.064 RESID 28 (K): CB 29.505 29.505 29.482 0.023 RESID 29 (T): N 113.963 113.963 113.895 0.068 RESID 29 (T): HA 4.460 4.460 4.290 0.170 RESID 29 (T): CA 61.338 61.338 63.869 -2.531 RESID 29 (T): CB 71.257 71.257 69.984 1.273 RESID 30 (T): N 118.007 118.007 120.038 -2.031 RESID 30 (T): HA 5.211 5.211 4.384 0.827 RESID 30 (T): CA 61.015 61.015 61.580 -0.565 RESID 30 (T): CB 71.260 71.260 69.830 1.430 RESID 31 (T): N 119.453 119.453 114.345 5.108 RESID 31 (T): HA 4.790 4.790 4.319 0.471 RESID 31 (T): CA 59.882 59.882 61.980 -2.098 RESID 31 (T): CB 70.113 70.113 69.600 0.512 RESID 32 (W): N 125.784 125.784 122.672 3.112 RESID 32 (W): HA 4.882 4.882 4.748 0.134 RESID 32 (W): CA 58.335 58.335 58.288 0.047 RESID 32 (W): CB 29.883 29.883 28.206 1.677 RESID 33 (S): N 118.326 118.326 119.231 -0.905 RESID 33 (S): HA 4.604 4.604 4.824 -0.220 RESID 33 (S): CA 57.210 57.210 57.076 0.134 RESID 33 (S): CB 64.000 64.000 65.201 -1.200 RESID 34 (K): N 128.842 128.842 123.591 5.251 RESID 34 (K): HA 2.910 2.910 4.383 -1.473 RESID 34 (K): CA 54.548 54.548 54.696 -0.147 RESID 34 (K): CB 32.552 32.552 31.713 0.839 RESID 35 (P): HA 4.090 4.090 3.063 1.027 RESID 35 (P): CA 62.200 62.200 62.093 0.107 RESID 35 (P): CB 31.407 31.407 31.281 0.126 RESID 36 (T): N 114.599 114.599 109.668 4.931 RESID 36 (T): HA 4.180 4.180 4.081 0.099 RESID 36 (T): CA 61.012 61.012 63.142 -2.130 RESID 36 (T): CB 70.447 70.447 68.761 1.686 RESID 37 (M): N 123.290 123.290 118.810 4.480 RESID 37 (M): HA 4.345 4.345 4.728 -0.383 RESID 37 (M): CA 55.320 55.320 54.401 0.919 RESID 37 (M): CB 32.540 32.540 34.285 -1.744 RESID 38 (E): N 123.080 123.080 123.797 -0.717 RESID 38 (E): HA 4.370 4.370 4.501 -0.131 RESID 38 (E): CA 55.654 55.654 56.332 -0.678 RESID 38 (E): CB 29.889 29.889 31.353 -1.464 N HA C CA CB H RESID 6 (L): 1.683 -0.291 ----- 0.752 1.251 ----- RESID 7 (P): ----- 0.280 ----- -0.743 -1.171 ----- RESID 8 (P): ----- 0.211 ----- -0.436 0.815 ----- RESID 9 (G): 1.949 ----- ----- 0.322 ----- ----- RESID 10 (W): -1.904 0.886 ----- 0.744 1.603 ----- RESID 11 (E): -6.076 0.218 ----- 0.622 3.024 ----- RESID 12 (E): -0.600 -0.221 ----- 0.052 0.577 ----- RESID 13 (K): 2.559 -0.311 ----- 1.076 -0.952 ----- RESID 14 (Q): -3.759 0.266 ----- 0.280 1.459 ----- RESID 15 (D): 3.877 0.053 ----- -0.229 -1.262 ----- RESID 16 (D): -0.088 -0.014 ----- -0.497 -0.581 ----- RESID 17 (R): 2.253 0.019 ----- -0.694 0.210 ----- RESID 18 (G): 1.724 ----- ----- 0.431 ----- ----- RESID 19 (R): 2.076 -0.226 ----- 2.517 0.137 ----- RESID 20 (S): 1.114 0.418 ----- 1.708 0.567 ----- RESID 21 (Y): -1.457 1.366 ----- 1.115 -0.719 ----- RESID 22 (Y): 4.444 0.063 ----- 2.150 0.620 ----- RESID 23 (V): 1.449 -0.085 ----- -0.204 1.129 ----- RESID 24 (D): -0.862 -1.398 ----- -1.365 -4.227 ----- RESID 25 (H): 2.521 -0.226 ----- -0.094 -0.313 ----- RESID 26 (N): 0.101 -0.053 ----- -0.622 -0.768 ----- RESID 27 (S): ----- -0.229 ----- -0.488 0.735 ----- RESID 28 (K): 3.553 -0.238 ----- -0.064 0.023 ----- RESID 29 (T): 0.068 0.170 ----- -2.531 1.273 ----- RESID 30 (T): -2.031 0.827 ----- -0.565 1.430 ----- RESID 31 (T): 5.108 0.471 ----- -2.098 0.512 ----- RESID 32 (W): 3.112 0.134 ----- 0.047 1.677 ----- RESID 33 (S): -0.905 -0.220 ----- 0.134 -1.200 ----- RESID 34 (K): 5.251 -1.473 ----- -0.147 0.839 ----- RESID 35 (P): ----- 1.027 ----- 0.107 0.126 ----- RESID 36 (T): 4.931 0.099 ----- -2.130 1.686 ----- RESID 37 (M): 4.480 -0.383 ----- 0.919 -1.744 ----- RESID 38 (E): -0.717 -0.131 ----- -0.678 -1.464 ----- DATA CS_STAT_INFO N RMS: 2.915 ppm Count: 30 Average Difference: -1.092 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.561 ppm Count: 34 Average Difference: -0.052 +/- 0.568 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: 1.094 ppm Count: 34 Average Difference: -0.017 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 31 Average Difference: -0.171 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (G): N 111.909 111.909 108.439 3.470 RESID 5 (G): CA 45.449 45.449 44.210 1.239 RESID 6 (L): N 121.975 121.975 118.635 3.340 RESID 6 (L): HA 4.540 4.540 4.934 -0.394 RESID 6 (L): CA 52.250 52.250 51.637 0.613 RESID 6 (L): CB 42.450 42.450 42.502 -0.052 RESID 7 (P): HA 4.700 4.700 4.885 -0.185 RESID 7 (P): CA 61.200 61.200 60.289 0.910 RESID 7 (P): CB 29.700 29.700 30.827 -1.127 RESID 8 (P): HA 4.414 4.414 4.213 0.201 RESID 8 (P): CA 64.040 64.040 65.034 -0.994 RESID 8 (P): CB 31.784 31.784 31.168 0.616 RESID 9 (G): N 113.440 113.440 108.339 5.101 RESID 9 (G): CA 45.460 45.460 44.813 0.647 RESID 10 (W): N 119.937 119.937 119.771 0.166 RESID 10 (W): HA 5.566 5.566 5.119 0.447 RESID 10 (W): CA 56.830 56.830 55.683 1.147 RESID 10 (W): CB 31.780 31.780 32.135 -0.355 RESID 11 (E): N 122.950 122.950 119.534 3.416 RESID 11 (E): HA 4.630 4.630 4.911 -0.281 RESID 11 (E): CA 55.300 55.300 54.444 0.856 RESID 11 (E): CB 34.400 34.400 34.604 -0.204 RESID 12 (E): N 127.188 127.188 119.984 7.204 RESID 12 (E): HA 4.548 4.548 4.656 -0.108 RESID 12 (E): CA 55.307 55.307 54.899 0.408 RESID 12 (E): CB 31.411 31.411 32.229 -0.818 RESID 13 (K): N 128.411 128.411 122.704 5.707 RESID 13 (K): HA 4.318 4.318 4.524 -0.206 RESID 13 (K): CA 54.170 54.170 54.304 -0.135 RESID 13 (K): CB 35.204 35.204 34.224 0.980 RESID 14 (Q): N 117.310 117.310 123.326 -6.016 RESID 14 (Q): HA 5.190 5.190 4.167 1.023 RESID 14 (Q): CA 54.560 54.560 54.490 0.070 RESID 14 (Q): CB 32.163 32.163 29.920 2.243 RESID 15 (D): N 124.496 124.496 119.410 5.086 RESID 15 (D): HA 4.911 4.911 4.650 0.261 RESID 15 (D): CA 52.650 52.650 52.930 -0.280 RESID 15 (D): CB 41.127 41.127 42.693 -1.565 RESID 16 (D): N 118.260 118.260 117.657 0.603 RESID 16 (D): HA 4.449 4.449 4.463 -0.014 RESID 16 (D): CA 56.000 56.000 56.046 -0.046 RESID 16 (D): CB 40.130 40.130 40.475 -0.345 RESID 17 (R): N 120.200 120.200 119.425 0.775 RESID 17 (R): HA 4.470 4.470 4.291 0.179 RESID 17 (R): CA 55.000 55.000 56.651 -1.651 RESID 17 (R): CB 30.646 30.646 31.189 -0.543 RESID 18 (G): N 109.972 109.972 106.691 3.281 RESID 18 (G): CA 45.400 45.400 44.437 0.963 RESID 19 (R): N 124.040 124.040 120.245 3.795 RESID 19 (R): HA 4.494 4.494 4.660 -0.166 RESID 19 (R): CA 56.070 56.070 54.507 1.563 RESID 19 (R): CB 31.000 31.000 30.908 0.092 RESID 20 (S): N 121.540 121.540 120.414 1.126 RESID 20 (S): HA 5.135 5.135 4.253 0.882 RESID 20 (S): CA 59.487 59.487 57.536 1.951 RESID 20 (S): CB 64.070 64.070 63.488 0.582 RESID 21 (Y): N 120.900 120.900 124.369 -3.469 RESID 21 (Y): HA 4.392 4.392 3.633 0.759 RESID 21 (Y): CA 55.700 55.700 54.636 1.064 RESID 21 (Y): CB 38.246 38.246 37.981 0.265 RESID 22 (Y): N 118.453 118.453 119.854 -1.401 RESID 22 (Y): HA 5.199 5.199 4.716 0.483 RESID 22 (Y): CA 57.093 57.093 57.468 -0.375 RESID 22 (Y): CB 40.891 40.891 39.272 1.619 RESID 23 (V): N 123.096 123.096 123.473 -0.377 RESID 23 (V): HA 4.450 4.450 4.495 -0.045 RESID 23 (V): CA 60.617 60.617 60.220 0.397 RESID 23 (V): CB 34.811 34.811 33.462 1.349 RESID 24 (D): N 126.236 126.236 129.232 -2.996 RESID 24 (D): HA 3.756 3.756 4.898 -1.142 RESID 24 (D): CA 51.513 51.513 52.815 -1.302 RESID 24 (D): CB 39.372 39.372 42.688 -3.316 RESID 25 (H): N 124.507 124.507 123.244 1.263 RESID 25 (H): HA 4.209 4.209 4.206 0.003 RESID 25 (H): CA 58.724 58.724 58.503 0.221 RESID 25 (H): CB 30.250 30.250 30.068 0.182 RESID 26 (N): N 117.758 117.758 119.661 -1.903 RESID 26 (N): HA 4.547 4.547 4.420 0.127 RESID 26 (N): CA 55.300 55.300 55.782 -0.482 RESID 26 (N): CB 38.600 38.600 38.542 0.058 RESID 27 (S): HA 4.361 4.361 4.461 -0.100 RESID 27 (S): CA 58.351 58.351 58.748 -0.397 RESID 27 (S): CB 64.420 64.420 64.230 0.190 RESID 28 (K): N 120.643 120.643 116.565 4.078 RESID 28 (K): HA 3.881 3.881 4.027 -0.146 RESID 28 (K): CA 56.836 56.836 57.183 -0.347 RESID 28 (K): CB 29.505 29.505 29.557 -0.052 RESID 29 (T): N 113.963 113.963 113.769 0.194 RESID 29 (T): HA 4.460 4.460 4.659 -0.199 RESID 29 (T): CA 61.338 61.338 60.438 0.900 RESID 29 (T): CB 71.257 71.257 70.518 0.739 RESID 30 (T): N 118.007 118.007 118.144 -0.137 RESID 30 (T): HA 5.211 5.211 5.162 0.049 RESID 30 (T): CA 61.015 61.015 61.322 -0.307 RESID 30 (T): CB 71.260 71.260 70.334 0.926 RESID 31 (T): N 119.453 119.453 119.165 0.288 RESID 31 (T): HA 4.790 4.790 4.425 0.365 RESID 31 (T): CA 59.882 59.882 61.186 -1.304 RESID 31 (T): CB 70.113 70.113 71.559 -1.446 RESID 32 (W): N 125.784 125.784 122.285 3.499 RESID 32 (W): HA 4.882 4.882 4.886 -0.004 RESID 32 (W): CA 58.335 58.335 57.033 1.302 RESID 32 (W): CB 29.883 29.883 29.057 0.826 RESID 33 (S): N 118.326 118.326 117.373 0.953 RESID 33 (S): HA 4.604 4.604 4.924 -0.320 RESID 33 (S): CA 57.210 57.210 55.896 1.314 RESID 33 (S): CB 64.000 64.000 67.340 -3.340 RESID 34 (K): N 128.842 128.842 121.093 7.749 RESID 34 (K): HA 2.910 2.910 4.534 -1.624 RESID 34 (K): CA 54.548 54.548 54.133 0.415 RESID 34 (K): CB 32.552 32.552 31.645 0.907 RESID 35 (P): HA 4.090 4.090 3.589 0.501 RESID 35 (P): CA 62.200 62.200 63.041 -0.841 RESID 35 (P): CB 31.407 31.407 31.687 -0.280 RESID 36 (T): N 114.599 114.599 114.026 0.573 RESID 36 (T): HA 4.180 4.180 4.078 0.102 RESID 36 (T): CA 61.012 61.012 64.385 -3.373 RESID 36 (T): CB 70.447 70.447 69.086 1.361 RESID 37 (M): N 123.290 123.290 118.105 5.185 RESID 37 (M): HA 4.345 4.345 4.581 -0.236 RESID 37 (M): CA 55.320 55.320 54.621 0.699 RESID 37 (M): CB 32.540 32.540 34.705 -2.165 RESID 38 (E): N 123.080 123.080 122.101 0.979 RESID 38 (E): HA 4.370 4.370 4.276 0.094 RESID 38 (E): CA 55.654 55.654 56.628 -0.974 RESID 38 (E): CB 29.889 29.889 29.649 0.240 N HA C CA CB H RESID 6 (L): 3.340 -0.394 ----- 0.613 -0.052 ----- RESID 7 (P): ----- -0.185 ----- 0.910 -1.127 ----- RESID 8 (P): ----- 0.201 ----- -0.994 0.616 ----- RESID 9 (G): 5.101 ----- ----- 0.647 ----- ----- RESID 10 (W): 0.166 0.447 ----- 1.147 -0.355 ----- RESID 11 (E): 3.416 -0.281 ----- 0.856 -0.204 ----- RESID 12 (E): 7.204 -0.108 ----- 0.408 -0.818 ----- RESID 13 (K): 5.707 -0.206 ----- -0.135 0.980 ----- RESID 14 (Q): -6.016 1.023 ----- 0.070 2.243 ----- RESID 15 (D): 5.086 0.261 ----- -0.280 -1.565 ----- RESID 16 (D): 0.603 -0.014 ----- -0.046 -0.345 ----- RESID 17 (R): 0.775 0.179 ----- -1.651 -0.543 ----- RESID 18 (G): 3.281 ----- ----- 0.963 ----- ----- RESID 19 (R): 3.795 -0.166 ----- 1.563 0.092 ----- RESID 20 (S): 1.126 0.882 ----- 1.951 0.582 ----- RESID 21 (Y): -3.469 0.759 ----- 1.064 0.265 ----- RESID 22 (Y): -1.401 0.483 ----- -0.375 1.619 ----- RESID 23 (V): -0.377 -0.045 ----- 0.397 1.349 ----- RESID 24 (D): -2.996 -1.142 ----- -1.302 -3.316 ----- RESID 25 (H): 1.263 0.003 ----- 0.221 0.182 ----- RESID 26 (N): -1.903 0.127 ----- -0.482 0.058 ----- RESID 27 (S): ----- -0.100 ----- -0.397 0.190 ----- RESID 28 (K): 4.078 -0.146 ----- -0.347 -0.052 ----- RESID 29 (T): 0.194 -0.199 ----- 0.900 0.739 ----- RESID 30 (T): -0.137 0.049 ----- -0.307 0.926 ----- RESID 31 (T): 0.288 0.365 ----- -1.304 -1.446 ----- RESID 32 (W): 3.499 -0.004 ----- 1.302 0.826 ----- RESID 33 (S): 0.953 -0.320 ----- 1.314 -3.340 ----- RESID 34 (K): 7.749 -1.624 ----- 0.415 0.907 ----- RESID 35 (P): ----- 0.501 ----- -0.841 -0.280 ----- RESID 36 (T): 0.573 0.102 ----- -3.373 1.361 ----- RESID 37 (M): 5.185 -0.236 ----- 0.699 -2.165 ----- RESID 38 (E): 0.979 0.094 ----- -0.974 0.240 ----- DATA CS_STAT_INFO N RMS: 3.565 ppm Count: 30 Average Difference: -1.718 +/- 3.177 ppm DATA CS_STAT_INFO HA RMS: 0.606 ppm Count: 34 Average Difference: -0.099 +/- 0.607 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: 1.082 ppm Count: 34 Average Difference: -0.114 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 31 Average Difference: 0.079 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (G): N 111.909 111.909 109.700 2.209 RESID 5 (G): CA 45.449 45.449 44.871 0.578 RESID 6 (L): N 121.975 121.975 124.098 -2.123 RESID 6 (L): HA 4.540 4.540 4.661 -0.121 RESID 6 (L): CA 52.250 52.250 52.068 0.182 RESID 6 (L): CB 42.450 42.450 40.902 1.548 RESID 7 (P): HA 4.700 4.700 4.512 0.188 RESID 7 (P): CA 61.200 61.200 61.788 -0.587 RESID 7 (P): CB 29.700 29.700 31.189 -1.489 RESID 8 (P): HA 4.414 4.414 4.225 0.189 RESID 8 (P): CA 64.040 64.040 64.816 -0.776 RESID 8 (P): CB 31.784 31.784 31.048 0.736 RESID 9 (G): N 113.440 113.440 109.369 4.071 RESID 9 (G): CA 45.460 45.460 44.745 0.715 RESID 10 (W): N 119.937 119.937 120.953 -1.016 RESID 10 (W): HA 5.566 5.566 5.133 0.433 RESID 10 (W): CA 56.830 56.830 56.818 0.012 RESID 10 (W): CB 31.780 31.780 30.750 1.030 RESID 11 (E): N 122.950 122.950 121.825 1.125 RESID 11 (E): HA 4.630 4.630 4.772 -0.142 RESID 11 (E): CA 55.300 55.300 54.840 0.460 RESID 11 (E): CB 34.400 34.400 33.947 0.454 RESID 12 (E): N 127.188 127.188 127.618 -0.430 RESID 12 (E): HA 4.548 4.548 4.967 -0.419 RESID 12 (E): CA 55.307 55.307 55.497 -0.190 RESID 12 (E): CB 31.411 31.411 30.795 0.616 RESID 13 (K): N 128.411 128.411 125.038 3.373 RESID 13 (K): HA 4.318 4.318 4.366 -0.048 RESID 13 (K): CA 54.170 54.170 54.277 -0.107 RESID 13 (K): CB 35.204 35.204 35.575 -0.371 RESID 14 (Q): N 117.310 117.310 121.467 -4.157 RESID 14 (Q): HA 5.190 5.190 4.425 0.765 RESID 14 (Q): CA 54.560 54.560 54.937 -0.377 RESID 14 (Q): CB 32.163 32.163 30.299 1.864 RESID 15 (D): N 124.496 124.496 127.079 -2.583 RESID 15 (D): HA 4.911 4.911 4.876 0.035 RESID 15 (D): CA 52.650 52.650 54.757 -2.107 RESID 15 (D): CB 41.127 41.127 42.788 -1.661 RESID 16 (D): N 118.260 118.260 123.443 -5.183 RESID 16 (D): HA 4.449 4.449 4.874 -0.425 RESID 16 (D): CA 56.000 56.000 56.545 -0.545 RESID 16 (D): CB 40.130 40.130 42.265 -2.135 RESID 17 (R): N 120.200 120.200 116.662 3.538 RESID 17 (R): HA 4.470 4.470 4.503 -0.033 RESID 17 (R): CA 55.000 55.000 56.684 -1.684 RESID 17 (R): CB 30.646 30.646 32.168 -1.522 RESID 18 (G): N 109.972 109.972 107.005 2.967 RESID 18 (G): CA 45.400 45.400 45.135 0.265 RESID 19 (R): N 124.040 124.040 121.174 2.866 RESID 19 (R): HA 4.494 4.494 4.464 0.030 RESID 19 (R): CA 56.070 56.070 55.796 0.274 RESID 19 (R): CB 31.000 31.000 31.341 -0.341 RESID 20 (S): N 121.540 121.540 119.555 1.985 RESID 20 (S): HA 5.135 5.135 4.464 0.671 RESID 20 (S): CA 59.487 59.487 59.006 0.481 RESID 20 (S): CB 64.070 64.070 63.048 1.022 RESID 21 (Y): N 120.900 120.900 123.342 -2.442 RESID 21 (Y): HA 4.392 4.392 3.210 1.182 RESID 21 (Y): CA 55.700 55.700 54.239 1.461 RESID 21 (Y): CB 38.246 38.246 38.515 -0.269 RESID 22 (Y): N 118.453 118.453 116.478 1.975 RESID 22 (Y): HA 5.199 5.199 5.170 0.029 RESID 22 (Y): CA 57.093 57.093 56.518 0.575 RESID 22 (Y): CB 40.891 40.891 40.284 0.607 RESID 23 (V): N 123.096 123.096 123.893 -0.797 RESID 23 (V): HA 4.450 4.450 4.633 -0.183 RESID 23 (V): CA 60.617 60.617 60.882 -0.265 RESID 23 (V): CB 34.811 34.811 35.573 -0.762 RESID 24 (D): N 126.236 126.236 126.058 0.178 RESID 24 (D): HA 3.756 3.756 4.638 -0.882 RESID 24 (D): CA 51.513 51.513 51.700 -0.188 RESID 24 (D): CB 39.372 39.372 42.443 -3.071 RESID 25 (H): N 124.507 124.507 124.500 0.007 RESID 25 (H): HA 4.209 4.209 4.376 -0.167 RESID 25 (H): CA 58.724 58.724 58.686 0.038 RESID 25 (H): CB 30.250 30.250 30.542 -0.292 RESID 26 (N): N 117.758 117.758 118.700 -0.942 RESID 26 (N): HA 4.547 4.547 4.515 0.032 RESID 26 (N): CA 55.300 55.300 55.280 0.020 RESID 26 (N): CB 38.600 38.600 38.780 -0.180 RESID 27 (S): HA 4.361 4.361 4.455 -0.094 RESID 27 (S): CA 58.351 58.351 58.194 0.157 RESID 27 (S): CB 64.420 64.420 64.136 0.284 RESID 28 (K): N 120.643 120.643 116.615 4.028 RESID 28 (K): HA 3.881 3.881 4.056 -0.175 RESID 28 (K): CA 56.836 56.836 56.719 0.117 RESID 28 (K): CB 29.505 29.505 29.943 -0.438 RESID 29 (T): N 113.963 113.963 112.806 1.157 RESID 29 (T): HA 4.460 4.460 4.178 0.282 RESID 29 (T): CA 61.338 61.338 62.927 -1.589 RESID 29 (T): CB 71.257 71.257 69.573 1.684 RESID 30 (T): N 118.007 118.007 116.556 1.451 RESID 30 (T): HA 5.211 5.211 4.392 0.819 RESID 30 (T): CA 61.015 61.015 61.638 -0.623 RESID 30 (T): CB 71.260 71.260 69.121 2.139 RESID 31 (T): N 119.453 119.453 114.079 5.374 RESID 31 (T): HA 4.790 4.790 4.393 0.397 RESID 31 (T): CA 59.882 59.882 61.728 -1.846 RESID 31 (T): CB 70.113 70.113 69.301 0.812 RESID 32 (W): N 125.784 125.784 122.542 3.242 RESID 32 (W): HA 4.882 4.882 4.669 0.213 RESID 32 (W): CA 58.335 58.335 58.080 0.255 RESID 32 (W): CB 29.883 29.883 28.095 1.788 RESID 33 (S): N 118.326 118.326 119.416 -1.090 RESID 33 (S): HA 4.604 4.604 4.766 -0.162 RESID 33 (S): CA 57.210 57.210 56.906 0.304 RESID 33 (S): CB 64.000 64.000 65.386 -1.386 RESID 34 (K): N 128.842 128.842 124.679 4.163 RESID 34 (K): HA 2.910 2.910 4.241 -1.331 RESID 34 (K): CA 54.548 54.548 54.637 -0.089 RESID 34 (K): CB 32.552 32.552 32.307 0.245 RESID 35 (P): HA 4.090 4.090 2.516 1.574 RESID 35 (P): CA 62.200 62.200 61.339 0.861 RESID 35 (P): CB 31.407 31.407 31.549 -0.142 RESID 36 (T): N 114.599 114.599 115.048 -0.449 RESID 36 (T): HA 4.180 4.180 4.182 -0.002 RESID 36 (T): CA 61.012 61.012 64.509 -3.497 RESID 36 (T): CB 70.447 70.447 69.316 1.131 RESID 37 (M): N 123.290 123.290 115.687 7.603 RESID 37 (M): HA 4.345 4.345 4.111 0.234 RESID 37 (M): CA 55.320 55.320 56.170 -0.850 RESID 37 (M): CB 32.540 32.540 33.056 -0.516 RESID 38 (E): N 123.080 123.080 118.916 4.164 RESID 38 (E): HA 4.370 4.370 4.589 -0.219 RESID 38 (E): CA 55.654 55.654 55.725 -0.071 RESID 38 (E): CB 29.889 29.889 31.861 -1.972 N HA C CA CB H RESID 6 (L): -2.123 -0.121 ----- 0.182 1.548 ----- RESID 7 (P): ----- 0.188 ----- -0.587 -1.489 ----- RESID 8 (P): ----- 0.189 ----- -0.776 0.736 ----- RESID 9 (G): 4.071 ----- ----- 0.715 ----- ----- RESID 10 (W): -1.016 0.433 ----- 0.012 1.030 ----- RESID 11 (E): 1.125 -0.142 ----- 0.460 0.454 ----- RESID 12 (E): -0.430 -0.419 ----- -0.190 0.616 ----- RESID 13 (K): 3.373 -0.048 ----- -0.107 -0.371 ----- RESID 14 (Q): -4.157 0.765 ----- -0.377 1.864 ----- RESID 15 (D): -2.583 0.035 ----- -2.107 -1.661 ----- RESID 16 (D): -5.183 -0.425 ----- -0.545 -2.135 ----- RESID 17 (R): 3.538 -0.033 ----- -1.684 -1.522 ----- RESID 18 (G): 2.967 ----- ----- 0.265 ----- ----- RESID 19 (R): 2.866 0.030 ----- 0.274 -0.341 ----- RESID 20 (S): 1.985 0.671 ----- 0.481 1.022 ----- RESID 21 (Y): -2.442 1.182 ----- 1.461 -0.269 ----- RESID 22 (Y): 1.975 0.029 ----- 0.575 0.607 ----- RESID 23 (V): -0.797 -0.183 ----- -0.265 -0.762 ----- RESID 24 (D): 0.178 -0.882 ----- -0.188 -3.071 ----- RESID 25 (H): 0.007 -0.167 ----- 0.038 -0.292 ----- RESID 26 (N): -0.942 0.032 ----- 0.020 -0.180 ----- RESID 27 (S): ----- -0.094 ----- 0.157 0.284 ----- RESID 28 (K): 4.028 -0.175 ----- 0.117 -0.438 ----- RESID 29 (T): 1.157 0.282 ----- -1.589 1.684 ----- RESID 30 (T): 1.451 0.819 ----- -0.623 2.139 ----- RESID 31 (T): 5.374 0.397 ----- -1.846 0.812 ----- RESID 32 (W): 3.242 0.213 ----- 0.255 1.788 ----- RESID 33 (S): -1.090 -0.162 ----- 0.304 -1.386 ----- RESID 34 (K): 4.163 -1.331 ----- -0.089 0.245 ----- RESID 35 (P): ----- 1.574 ----- 0.861 -0.142 ----- RESID 36 (T): -0.449 -0.002 ----- -3.497 1.131 ----- RESID 37 (M): 7.603 0.234 ----- -0.850 -0.516 ----- RESID 38 (E): 4.164 -0.219 ----- -0.071 -1.972 ----- DATA CS_STAT_INFO N RMS: 3.101 ppm Count: 30 Average Difference: -1.142 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.539 ppm Count: 34 Average Difference: -0.082 +/- 0.540 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: 0.985 ppm Count: 34 Average Difference: 0.254 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 31 Average Difference: 0.019 +/- 1.301 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (G): N 111.909 111.909 106.811 5.098 RESID 5 (G): CA 45.449 45.449 44.599 0.850 RESID 6 (L): N 121.975 121.975 122.773 -0.798 RESID 6 (L): HA 4.540 4.540 4.602 -0.062 RESID 6 (L): CA 52.250 52.250 53.791 -1.541 RESID 6 (L): CB 42.450 42.450 40.899 1.551 RESID 7 (P): HA 4.700 4.700 4.555 0.145 RESID 7 (P): CA 61.200 61.200 61.966 -0.766 RESID 7 (P): CB 29.700 29.700 30.491 -0.790 RESID 8 (P): HA 4.414 4.414 4.371 0.043 RESID 8 (P): CA 64.040 64.040 62.648 1.392 RESID 8 (P): CB 31.784 31.784 32.342 -0.558 RESID 9 (G): N 113.440 113.440 108.544 4.896 RESID 9 (G): CA 45.460 45.460 44.901 0.559 RESID 10 (W): N 119.937 119.937 119.835 0.102 RESID 10 (W): HA 5.566 5.566 4.688 0.878 RESID 10 (W): CA 56.830 56.830 55.651 1.179 RESID 10 (W): CB 31.780 31.780 30.660 1.120 RESID 11 (E): N 122.950 122.950 120.714 2.236 RESID 11 (E): HA 4.630 4.630 4.619 0.011 RESID 11 (E): CA 55.300 55.300 54.696 0.604 RESID 11 (E): CB 34.400 34.400 32.080 2.320 RESID 12 (E): N 127.188 127.188 128.135 -0.947 RESID 12 (E): HA 4.548 4.548 4.272 0.276 RESID 12 (E): CA 55.307 55.307 56.967 -1.660 RESID 12 (E): CB 31.411 31.411 30.193 1.218 RESID 13 (K): N 128.411 128.411 128.016 0.395 RESID 13 (K): HA 4.318 4.318 4.470 -0.152 RESID 13 (K): CA 54.170 54.170 53.961 0.209 RESID 13 (K): CB 35.204 35.204 33.496 1.708 RESID 14 (Q): N 117.310 117.310 124.089 -6.779 RESID 14 (Q): HA 5.190 5.190 5.000 0.190 RESID 14 (Q): CA 54.560 54.560 53.932 0.628 RESID 14 (Q): CB 32.163 32.163 31.060 1.103 RESID 15 (D): N 124.496 124.496 122.827 1.669 RESID 15 (D): HA 4.911 4.911 4.814 0.097 RESID 15 (D): CA 52.650 52.650 53.343 -0.693 RESID 15 (D): CB 41.127 41.127 42.233 -1.107 RESID 16 (D): N 118.260 118.260 119.270 -1.010 RESID 16 (D): HA 4.449 4.449 4.440 0.009 RESID 16 (D): CA 56.000 56.000 56.712 -0.712 RESID 16 (D): CB 40.130 40.130 40.600 -0.470 RESID 17 (R): N 120.200 120.200 117.865 2.335 RESID 17 (R): HA 4.470 4.470 4.333 0.137 RESID 17 (R): CA 55.000 55.000 56.100 -1.100 RESID 17 (R): CB 30.646 30.646 30.419 0.227 RESID 18 (G): N 109.972 109.972 107.724 2.248 RESID 18 (G): CA 45.400 45.400 44.973 0.427 RESID 19 (R): N 124.040 124.040 120.892 3.148 RESID 19 (R): HA 4.494 4.494 4.590 -0.096 RESID 19 (R): CA 56.070 56.070 54.587 1.483 RESID 19 (R): CB 31.000 31.000 31.739 -0.739 RESID 20 (S): N 121.540 121.540 120.630 0.910 RESID 20 (S): HA 5.135 5.135 4.647 0.488 RESID 20 (S): CA 59.487 59.487 58.677 0.810 RESID 20 (S): CB 64.070 64.070 63.496 0.574 RESID 21 (Y): N 120.900 120.900 124.459 -3.559 RESID 21 (Y): HA 4.392 4.392 5.210 -0.818 RESID 21 (Y): CA 55.700 55.700 54.439 1.261 RESID 21 (Y): CB 38.246 38.246 38.466 -0.220 RESID 22 (Y): N 118.453 118.453 123.093 -4.640 RESID 22 (Y): HA 5.199 5.199 5.234 -0.035 RESID 22 (Y): CA 57.093 57.093 54.909 2.184 RESID 22 (Y): CB 40.891 40.891 39.456 1.435 RESID 23 (V): N 123.096 123.096 115.825 7.271 RESID 23 (V): HA 4.450 4.450 4.497 -0.047 RESID 23 (V): CA 60.617 60.617 58.864 1.753 RESID 23 (V): CB 34.811 34.811 34.213 0.598 RESID 24 (D): N 126.236 126.236 125.241 0.995 RESID 24 (D): HA 3.756 3.756 5.180 -1.424 RESID 24 (D): CA 51.513 51.513 56.129 -4.616 RESID 24 (D): CB 39.372 39.372 39.254 0.118 RESID 25 (H): N 124.507 124.507 123.296 1.211 RESID 25 (H): HA 4.209 4.209 4.464 -0.255 RESID 25 (H): CA 58.724 58.724 59.809 -1.085 RESID 25 (H): CB 30.250 30.250 31.872 -1.621 RESID 26 (N): N 117.758 117.758 116.519 1.239 RESID 26 (N): HA 4.547 4.547 4.398 0.149 RESID 26 (N): CA 55.300 55.300 54.919 0.381 RESID 26 (N): CB 38.600 38.600 38.350 0.250 RESID 27 (S): HA 4.361 4.361 4.456 -0.095 RESID 27 (S): CA 58.351 58.351 58.624 -0.273 RESID 27 (S): CB 64.420 64.420 63.609 0.811 RESID 28 (K): N 120.643 120.643 119.062 1.581 RESID 28 (K): HA 3.881 3.881 4.315 -0.434 RESID 28 (K): CA 56.836 56.836 57.389 -0.553 RESID 28 (K): CB 29.505 29.505 31.614 -2.109 RESID 29 (T): N 113.963 113.963 110.308 3.655 RESID 29 (T): HA 4.460 4.460 4.562 -0.102 RESID 29 (T): CA 61.338 61.338 60.466 0.872 RESID 29 (T): CB 71.257 71.257 72.559 -1.302 RESID 30 (T): N 118.007 118.007 120.131 -2.124 RESID 30 (T): HA 5.211 5.211 4.976 0.235 RESID 30 (T): CA 61.015 61.015 61.479 -0.464 RESID 30 (T): CB 71.260 71.260 70.338 0.922 RESID 31 (T): N 119.453 119.453 120.000 -0.547 RESID 31 (T): HA 4.790 4.790 4.059 0.731 RESID 31 (T): CA 59.882 59.882 60.654 -0.772 RESID 31 (T): CB 70.113 70.113 71.285 -1.172 RESID 32 (W): N 125.784 125.784 120.830 4.954 RESID 32 (W): HA 4.882 4.882 5.147 -0.265 RESID 32 (W): CA 58.335 58.335 57.156 1.179 RESID 32 (W): CB 29.883 29.883 29.889 -0.006 RESID 33 (S): N 118.326 118.326 116.607 1.719 RESID 33 (S): HA 4.604 4.604 4.472 0.132 RESID 33 (S): CA 57.210 57.210 59.739 -2.529 RESID 33 (S): CB 64.000 64.000 62.659 1.341 RESID 34 (K): N 128.842 128.842 127.294 1.548 RESID 34 (K): HA 2.910 2.910 4.651 -1.741 RESID 34 (K): CA 54.548 54.548 52.991 1.557 RESID 34 (K): CB 32.552 32.552 32.513 0.039 RESID 35 (P): HA 4.090 4.090 4.396 -0.306 RESID 35 (P): CA 62.200 62.200 64.794 -2.594 RESID 35 (P): CB 31.407 31.407 32.322 -0.915 RESID 36 (T): N 114.599 114.599 108.131 6.468 RESID 36 (T): HA 4.180 4.180 4.633 -0.453 RESID 36 (T): CA 61.012 61.012 63.503 -2.491 RESID 36 (T): CB 70.447 70.447 70.247 0.200 RESID 37 (M): N 123.290 123.290 119.120 4.170 RESID 37 (M): HA 4.345 4.345 4.644 -0.299 RESID 37 (M): CA 55.320 55.320 54.579 0.741 RESID 37 (M): CB 32.540 32.540 36.359 -3.819 RESID 38 (E): N 123.080 123.080 125.976 -2.896 RESID 38 (E): HA 4.370 4.370 4.405 -0.035 RESID 38 (E): CA 55.654 55.654 55.691 -0.037 RESID 38 (E): CB 29.889 29.889 28.747 1.141 N HA C CA CB H RESID 6 (L): -0.798 -0.062 ----- -1.541 1.551 ----- RESID 7 (P): ----- 0.145 ----- -0.766 -0.790 ----- RESID 8 (P): ----- 0.043 ----- 1.392 -0.558 ----- RESID 9 (G): 4.896 ----- ----- 0.559 ----- ----- RESID 10 (W): 0.102 0.878 ----- 1.179 1.120 ----- RESID 11 (E): 2.236 0.011 ----- 0.604 2.320 ----- RESID 12 (E): -0.947 0.276 ----- -1.660 1.218 ----- RESID 13 (K): 0.395 -0.152 ----- 0.209 1.708 ----- RESID 14 (Q): -6.779 0.190 ----- 0.628 1.103 ----- RESID 15 (D): 1.669 0.097 ----- -0.693 -1.107 ----- RESID 16 (D): -1.010 0.009 ----- -0.712 -0.470 ----- RESID 17 (R): 2.335 0.137 ----- -1.100 0.227 ----- RESID 18 (G): 2.248 ----- ----- 0.427 ----- ----- RESID 19 (R): 3.148 -0.096 ----- 1.483 -0.739 ----- RESID 20 (S): 0.910 0.488 ----- 0.810 0.574 ----- RESID 21 (Y): -3.559 -0.818 ----- 1.261 -0.220 ----- RESID 22 (Y): -4.640 -0.035 ----- 2.184 1.435 ----- RESID 23 (V): 7.271 -0.047 ----- 1.753 0.598 ----- RESID 24 (D): 0.995 -1.424 ----- -4.616 0.118 ----- RESID 25 (H): 1.211 -0.255 ----- -1.085 -1.621 ----- RESID 26 (N): 1.239 0.149 ----- 0.381 0.250 ----- RESID 27 (S): ----- -0.095 ----- -0.273 0.811 ----- RESID 28 (K): 1.581 -0.434 ----- -0.553 -2.109 ----- RESID 29 (T): 3.655 -0.102 ----- 0.872 -1.302 ----- RESID 30 (T): -2.124 0.235 ----- -0.464 0.922 ----- RESID 31 (T): -0.547 0.731 ----- -0.772 -1.172 ----- RESID 32 (W): 4.954 -0.265 ----- 1.179 -0.006 ----- RESID 33 (S): 1.719 0.132 ----- -2.529 1.341 ----- RESID 34 (K): 1.548 -1.741 ----- 1.557 0.039 ----- RESID 35 (P): ----- -0.306 ----- -2.594 -0.915 ----- RESID 36 (T): 6.468 -0.453 ----- -2.491 0.200 ----- RESID 37 (M): 4.170 -0.299 ----- 0.741 -3.819 ----- RESID 38 (E): -2.896 -0.035 ----- -0.037 1.141 ----- DATA CS_STAT_INFO N RMS: 3.351 ppm Count: 30 Average Difference: -1.152 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 34 Average Difference: 0.067 +/- 0.522 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: 1.474 ppm Count: 34 Average Difference: 0.112 +/- 1.491 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 31 Average Difference: -0.060 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (G): N 111.909 111.909 110.574 1.335 RESID 5 (G): CA 45.449 45.449 44.833 0.616 RESID 6 (L): N 121.975 121.975 121.925 0.050 RESID 6 (L): HA 4.540 4.540 4.809 -0.269 RESID 6 (L): CA 52.250 52.250 51.439 0.811 RESID 6 (L): CB 42.450 42.450 42.034 0.416 RESID 7 (P): HA 4.700 4.700 4.810 -0.110 RESID 7 (P): CA 61.200 61.200 60.691 0.509 RESID 7 (P): CB 29.700 29.700 31.155 -1.455 RESID 8 (P): HA 4.414 4.414 3.260 1.154 RESID 8 (P): CA 64.040 64.040 63.836 0.204 RESID 8 (P): CB 31.784 31.784 31.127 0.657 RESID 9 (G): N 113.440 113.440 107.223 6.217 RESID 9 (G): CA 45.460 45.460 44.055 1.405 RESID 10 (W): N 119.937 119.937 120.675 -0.738 RESID 10 (W): HA 5.566 5.566 4.675 0.891 RESID 10 (W): CA 56.830 56.830 55.953 0.877 RESID 10 (W): CB 31.780 31.780 28.332 3.448 RESID 11 (E): N 122.950 122.950 125.238 -2.288 RESID 11 (E): HA 4.630 4.630 4.652 -0.022 RESID 11 (E): CA 55.300 55.300 55.625 -0.325 RESID 11 (E): CB 34.400 34.400 33.474 0.926 RESID 12 (E): N 127.188 127.188 129.089 -1.901 RESID 12 (E): HA 4.548 4.548 4.381 0.167 RESID 12 (E): CA 55.307 55.307 55.527 -0.220 RESID 12 (E): CB 31.411 31.411 29.937 1.474 RESID 13 (K): N 128.411 128.411 124.296 4.115 RESID 13 (K): HA 4.318 4.318 4.461 -0.143 RESID 13 (K): CA 54.170 54.170 54.150 0.020 RESID 13 (K): CB 35.204 35.204 35.584 -0.380 RESID 14 (Q): N 117.310 117.310 118.961 -1.651 RESID 14 (Q): HA 5.190 5.190 4.423 0.767 RESID 14 (Q): CA 54.560 54.560 54.746 -0.186 RESID 14 (Q): CB 32.163 32.163 32.008 0.155 RESID 15 (D): N 124.496 124.496 120.405 4.091 RESID 15 (D): HA 4.911 4.911 4.540 0.371 RESID 15 (D): CA 52.650 52.650 55.422 -2.772 RESID 15 (D): CB 41.127 41.127 41.788 -0.661 RESID 16 (D): N 118.260 118.260 120.100 -1.840 RESID 16 (D): HA 4.449 4.449 4.470 -0.021 RESID 16 (D): CA 56.000 56.000 55.212 0.788 RESID 16 (D): CB 40.130 40.130 40.944 -0.813 RESID 17 (R): N 120.200 120.200 119.228 0.972 RESID 17 (R): HA 4.470 4.470 4.423 0.047 RESID 17 (R): CA 55.000 55.000 55.848 -0.848 RESID 17 (R): CB 30.646 30.646 29.894 0.752 RESID 18 (G): N 109.972 109.972 108.852 1.120 RESID 18 (G): CA 45.400 45.400 44.529 0.871 RESID 19 (R): N 124.040 124.040 123.198 0.842 RESID 19 (R): HA 4.494 4.494 4.448 0.046 RESID 19 (R): CA 56.070 56.070 56.109 -0.039 RESID 19 (R): CB 31.000 31.000 30.632 0.368 RESID 20 (S): N 121.540 121.540 120.673 0.867 RESID 20 (S): HA 5.135 5.135 4.508 0.627 RESID 20 (S): CA 59.487 59.487 57.581 1.906 RESID 20 (S): CB 64.070 64.070 64.536 -0.466 RESID 21 (Y): N 120.900 120.900 121.303 -0.403 RESID 21 (Y): HA 4.392 4.392 4.265 0.127 RESID 21 (Y): CA 55.700 55.700 56.331 -0.631 RESID 21 (Y): CB 38.246 38.246 39.883 -1.637 RESID 22 (Y): N 118.453 118.453 117.334 1.119 RESID 22 (Y): HA 5.199 5.199 5.744 -0.545 RESID 22 (Y): CA 57.093 57.093 54.998 2.095 RESID 22 (Y): CB 40.891 40.891 41.585 -0.694 RESID 23 (V): N 123.096 123.096 122.967 0.129 RESID 23 (V): HA 4.450 4.450 4.638 -0.188 RESID 23 (V): CA 60.617 60.617 61.370 -0.752 RESID 23 (V): CB 34.811 34.811 31.678 3.133 RESID 24 (D): N 126.236 126.236 129.823 -3.587 RESID 24 (D): HA 3.756 3.756 4.740 -0.984 RESID 24 (D): CA 51.513 51.513 53.785 -2.272 RESID 24 (D): CB 39.372 39.372 40.495 -1.123 RESID 25 (H): N 124.507 124.507 123.325 1.182 RESID 25 (H): HA 4.209 4.209 4.404 -0.195 RESID 25 (H): CA 58.724 58.724 59.245 -0.521 RESID 25 (H): CB 30.250 30.250 30.725 -0.475 RESID 26 (N): N 117.758 117.758 118.009 -0.251 RESID 26 (N): HA 4.547 4.547 4.672 -0.125 RESID 26 (N): CA 55.300 55.300 55.649 -0.349 RESID 26 (N): CB 38.600 38.600 38.506 0.094 RESID 27 (S): HA 4.361 4.361 4.562 -0.201 RESID 27 (S): CA 58.351 58.351 58.175 0.176 RESID 27 (S): CB 64.420 64.420 63.643 0.777 RESID 28 (K): N 120.643 120.643 117.991 2.652 RESID 28 (K): HA 3.881 3.881 3.969 -0.088 RESID 28 (K): CA 56.836 56.836 57.319 -0.483 RESID 28 (K): CB 29.505 29.505 29.926 -0.421 RESID 29 (T): N 113.963 113.963 113.901 0.062 RESID 29 (T): HA 4.460 4.460 4.550 -0.090 RESID 29 (T): CA 61.338 61.338 60.875 0.463 RESID 29 (T): CB 71.257 71.257 70.687 0.570 RESID 30 (T): N 118.007 118.007 123.811 -5.804 RESID 30 (T): HA 5.211 5.211 4.885 0.326 RESID 30 (T): CA 61.015 61.015 62.004 -0.989 RESID 30 (T): CB 71.260 71.260 69.963 1.297 RESID 31 (T): N 119.453 119.453 119.306 0.147 RESID 31 (T): HA 4.790 4.790 4.596 0.194 RESID 31 (T): CA 59.882 59.882 60.218 -0.336 RESID 31 (T): CB 70.113 70.113 71.076 -0.964 RESID 32 (W): N 125.784 125.784 128.342 -2.558 RESID 32 (W): HA 4.882 4.882 4.864 0.018 RESID 32 (W): CA 58.335 58.335 57.271 1.064 RESID 32 (W): CB 29.883 29.883 27.850 2.033 RESID 33 (S): N 118.326 118.326 121.013 -2.687 RESID 33 (S): HA 4.604 4.604 4.717 -0.113 RESID 33 (S): CA 57.210 57.210 56.528 0.682 RESID 33 (S): CB 64.000 64.000 67.168 -3.167 RESID 34 (K): N 128.842 128.842 123.999 4.843 RESID 34 (K): HA 2.910 2.910 4.453 -1.543 RESID 34 (K): CA 54.548 54.548 53.005 1.543 RESID 34 (K): CB 32.552 32.552 32.593 -0.041 RESID 35 (P): HA 4.090 4.090 3.991 0.099 RESID 35 (P): CA 62.200 62.200 63.434 -1.234 RESID 35 (P): CB 31.407 31.407 31.773 -0.366 RESID 36 (T): N 114.599 114.599 110.997 3.602 RESID 36 (T): HA 4.180 4.180 3.679 0.501 RESID 36 (T): CA 61.012 61.012 65.125 -4.113 RESID 36 (T): CB 70.447 70.447 68.143 2.304 RESID 37 (M): N 123.290 123.290 119.835 3.455 RESID 37 (M): HA 4.345 4.345 4.292 0.053 RESID 37 (M): CA 55.320 55.320 56.802 -1.482 RESID 37 (M): CB 32.540 32.540 33.421 -0.881 RESID 38 (E): N 123.080 123.080 118.220 4.860 RESID 38 (E): HA 4.370 4.370 4.531 -0.161 RESID 38 (E): CA 55.654 55.654 56.145 -0.491 RESID 38 (E): CB 29.889 29.889 31.882 -1.993 N HA C CA CB H RESID 6 (L): 0.050 -0.269 ----- 0.811 0.416 ----- RESID 7 (P): ----- -0.110 ----- 0.509 -1.455 ----- RESID 8 (P): ----- 1.154 ----- 0.204 0.657 ----- RESID 9 (G): 6.217 ----- ----- 1.405 ----- ----- RESID 10 (W): -0.738 0.891 ----- 0.877 3.448 ----- RESID 11 (E): -2.288 -0.022 ----- -0.325 0.926 ----- RESID 12 (E): -1.901 0.167 ----- -0.220 1.474 ----- RESID 13 (K): 4.115 -0.143 ----- 0.020 -0.380 ----- RESID 14 (Q): -1.651 0.767 ----- -0.186 0.155 ----- RESID 15 (D): 4.091 0.371 ----- -2.772 -0.661 ----- RESID 16 (D): -1.840 -0.021 ----- 0.788 -0.813 ----- RESID 17 (R): 0.972 0.047 ----- -0.848 0.752 ----- RESID 18 (G): 1.120 ----- ----- 0.871 ----- ----- RESID 19 (R): 0.842 0.046 ----- -0.039 0.368 ----- RESID 20 (S): 0.867 0.627 ----- 1.906 -0.466 ----- RESID 21 (Y): -0.403 0.127 ----- -0.631 -1.637 ----- RESID 22 (Y): 1.119 -0.545 ----- 2.095 -0.694 ----- RESID 23 (V): 0.129 -0.188 ----- -0.752 3.133 ----- RESID 24 (D): -3.587 -0.984 ----- -2.272 -1.123 ----- RESID 25 (H): 1.182 -0.195 ----- -0.521 -0.475 ----- RESID 26 (N): -0.251 -0.125 ----- -0.349 0.094 ----- RESID 27 (S): ----- -0.201 ----- 0.176 0.777 ----- RESID 28 (K): 2.652 -0.088 ----- -0.483 -0.421 ----- RESID 29 (T): 0.062 -0.090 ----- 0.463 0.570 ----- RESID 30 (T): -5.804 0.326 ----- -0.989 1.297 ----- RESID 31 (T): 0.147 0.194 ----- -0.336 -0.964 ----- RESID 32 (W): -2.558 0.018 ----- 1.064 2.033 ----- RESID 33 (S): -2.687 -0.113 ----- 0.682 -3.167 ----- RESID 34 (K): 4.843 -1.543 ----- 1.543 -0.041 ----- RESID 35 (P): ----- 0.099 ----- -1.234 -0.366 ----- RESID 36 (T): 3.602 0.501 ----- -4.113 2.304 ----- RESID 37 (M): 3.455 0.053 ----- -1.482 -0.881 ----- RESID 38 (E): 4.860 -0.161 ----- -0.491 -1.993 ----- DATA CS_STAT_INFO N RMS: 2.802 ppm Count: 30 Average Difference: -0.598 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.515 ppm Count: 34 Average Difference: -0.057 +/- 0.519 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: 1.272 ppm Count: 34 Average Difference: 0.118 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 31 Average Difference: -0.092 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm