For BMRB entry 17690: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 126.216 1.144 RESID 2 (A): HA 4.329 4.329 4.369 -0.040 RESID 2 (A): CA 52.379 52.379 52.246 0.133 RESID 2 (A): CB 19.051 19.051 19.495 -0.444 RESID 2 (A): H 8.637 8.637 8.152 0.485 RESID 3 (E): N 121.660 121.660 120.914 0.746 RESID 3 (E): HA 4.217 4.217 4.612 -0.395 RESID 3 (E): CA 56.479 56.479 55.614 0.865 RESID 3 (E): CB 30.019 30.019 33.236 -3.217 RESID 3 (E): H 8.421 8.421 8.511 -0.090 RESID 4 (A): N 125.777 125.777 127.218 -1.441 RESID 4 (A): HA 4.262 4.262 4.050 0.212 RESID 4 (A): CA 52.220 52.220 55.038 -2.818 RESID 4 (A): CB 19.104 19.104 18.272 0.832 RESID 4 (A): H 8.306 8.306 8.904 -0.598 RESID 5 (H): N 118.168 118.168 116.796 1.372 RESID 5 (H): HA 4.706 4.706 4.310 0.396 RESID 5 (H): CA 54.669 54.669 59.939 -5.270 RESID 5 (H): CB 28.847 28.847 30.002 -1.155 RESID 5 (H): H 8.431 8.431 8.411 0.020 RESID 6 (Q): N 122.323 122.323 117.081 5.242 RESID 6 (Q): HA 4.339 4.339 4.159 0.180 RESID 6 (Q): CA 55.734 55.734 58.007 -2.273 RESID 6 (Q): CB 29.593 29.593 28.742 0.851 RESID 6 (Q): H 8.337 8.337 8.277 0.060 RESID 7 (A): N 126.205 126.205 121.087 5.118 RESID 7 (A): HA 4.349 4.349 4.264 0.085 RESID 7 (A): CA 52.060 52.060 54.225 -2.165 RESID 7 (A): CB 19.264 19.264 19.759 -0.495 RESID 7 (A): H 8.374 8.374 7.828 0.546 RESID 8 (V): N 121.228 121.228 118.049 3.179 RESID 8 (V): HA 3.965 3.965 4.324 -0.359 RESID 8 (V): CA 62.176 62.176 61.952 0.224 RESID 8 (V): CB 32.308 32.308 33.774 -1.466 RESID 8 (V): H 8.200 8.200 7.860 0.340 RESID 9 (A): N 128.767 128.767 128.719 0.048 RESID 9 (A): HA 4.412 4.412 4.611 -0.199 RESID 9 (A): CA 53.338 53.338 52.585 0.753 RESID 9 (A): CB 20.225 20.225 20.734 -0.509 RESID 9 (A): H 8.324 8.324 8.781 -0.457 RESID 10 (F): N 115.148 115.148 116.749 -1.601 RESID 10 (F): HA 5.385 5.385 5.829 -0.444 RESID 10 (F): CA 55.893 55.893 54.107 1.786 RESID 10 (F): CB 41.944 41.944 40.949 0.995 RESID 10 (F): H 7.578 7.578 7.988 -0.410 RESID 11 (Q): N 123.516 123.516 122.640 0.876 RESID 11 (Q): HA 4.454 4.454 4.519 -0.065 RESID 11 (Q): CA 55.308 55.308 54.434 0.874 RESID 11 (Q): CB 31.771 31.771 32.908 -1.137 RESID 11 (Q): H 8.653 8.653 8.989 -0.336 RESID 12 (F): N 126.845 126.845 126.009 0.836 RESID 12 (F): HA 5.581 5.581 5.595 -0.014 RESID 12 (F): CA 56.319 56.319 55.420 0.899 RESID 12 (F): CB 42.317 42.317 41.214 1.103 RESID 12 (F): H 8.769 8.769 8.629 0.140 RESID 13 (T): N 122.078 122.078 124.328 -2.250 RESID 13 (T): HA 4.492 4.492 4.309 0.183 RESID 13 (T): CA 61.111 61.111 61.053 0.058 RESID 13 (T): CB 71.757 71.757 71.702 0.055 RESID 13 (T): H 8.724 8.724 9.206 -0.482 RESID 14 (V): N 125.702 125.702 127.046 -1.344 RESID 14 (V): HA 4.492 4.492 4.570 -0.078 RESID 14 (V): CA 60.898 60.898 61.248 -0.350 RESID 14 (V): CB 32.521 32.521 33.448 -0.927 RESID 14 (V): H 8.573 8.573 8.376 0.197 RESID 15 (T): N 121.390 121.390 122.684 -1.294 RESID 15 (T): CA 58.895 58.895 58.771 0.124 RESID 15 (T): CB 68.453 68.453 69.299 -0.846 RESID 15 (T): H 8.888 8.888 8.835 0.053 RESID 17 (D): N 111.883 111.883 116.762 -4.879 RESID 17 (D): HA 4.778 4.778 4.581 0.197 RESID 17 (D): CA 54.190 54.190 54.465 -0.275 RESID 17 (D): CB 41.727 41.727 41.059 0.668 RESID 17 (D): H 7.742 7.742 8.439 -0.697 RESID 18 (G): N 110.771 110.771 107.011 3.760 RESID 18 (G): CA 45.724 45.724 45.052 0.672 RESID 18 (G): H 7.461 7.461 7.877 -0.416 RESID 19 (I): N 115.499 115.499 116.911 -1.412 RESID 19 (I): HA 5.188 5.188 5.295 -0.107 RESID 19 (I): CA 57.857 57.857 59.148 -1.291 RESID 19 (I): CB 42.211 42.211 42.255 -0.045 RESID 19 (I): H 8.631 8.631 8.230 0.401 RESID 20 (D): N 123.215 123.215 123.751 -0.536 RESID 20 (D): HA 5.447 5.447 5.073 0.374 RESID 20 (D): CA 53.072 53.072 52.801 0.271 RESID 20 (D): CB 43.222 43.222 44.527 -1.305 RESID 20 (D): H 8.694 8.694 9.034 -0.340 RESID 21 (L): N 129.031 129.031 123.656 5.375 RESID 21 (L): HA 5.269 5.269 5.331 -0.062 RESID 21 (L): CA 53.764 53.764 54.330 -0.566 RESID 21 (L): CB 45.139 45.139 44.946 0.193 RESID 21 (L): H 9.421 9.421 8.606 0.815 RESID 22 (R): N 124.860 124.860 123.903 0.957 RESID 22 (R): HA 5.385 5.385 4.781 0.604 RESID 22 (R): CA 54.403 54.403 54.970 -0.567 RESID 22 (R): CB 32.840 32.840 33.197 -0.357 RESID 22 (R): H 8.862 8.862 9.174 -0.312 RESID 23 (L): N 122.825 122.825 123.860 -1.035 RESID 23 (L): HA 5.269 5.269 5.308 -0.039 RESID 23 (L): CA 52.166 52.166 53.624 -1.458 RESID 23 (L): CB 45.454 45.454 45.761 -0.307 RESID 23 (L): H 8.149 8.149 8.616 -0.467 RESID 24 (S): N 118.505 118.505 118.443 0.062 RESID 24 (S): HA 4.189 4.189 4.665 -0.476 RESID 24 (S): CA 57.331 57.331 57.523 -0.192 RESID 24 (S): CB 64.678 64.678 65.935 -1.257 RESID 24 (S): H 8.428 8.428 8.616 -0.188 RESID 25 (H): N 120.283 120.283 123.230 -2.947 RESID 25 (H): HA 4.493 4.493 4.259 0.234 RESID 25 (H): CA 59.993 59.993 60.532 -0.539 RESID 25 (H): CB 29.806 29.806 29.840 -0.034 RESID 25 (H): H 8.280 8.280 8.975 -0.695 RESID 26 (E): N 120.235 120.235 119.286 0.949 RESID 26 (E): HA 4.306 4.306 4.072 0.234 RESID 26 (E): CA 58.821 58.821 58.959 -0.138 RESID 26 (E): CB 28.794 28.794 29.352 -0.558 RESID 26 (E): H 8.605 8.605 8.071 0.534 RESID 27 (A): N 123.290 123.290 122.351 0.939 RESID 27 (A): HA 4.030 4.030 4.131 -0.101 RESID 27 (A): CA 55.414 55.414 55.019 0.395 RESID 27 (A): CB 18.678 18.678 18.492 0.186 RESID 27 (A): H 7.939 7.939 7.816 0.123 RESID 28 (L): N 116.982 116.982 119.014 -2.032 RESID 28 (L): HA 3.974 3.974 3.987 -0.013 RESID 28 (L): CA 58.076 58.076 57.665 0.411 RESID 28 (L): CB 41.412 41.412 41.564 -0.152 RESID 28 (L): H 8.051 8.051 7.563 0.488 RESID 29 (R): N 119.663 119.663 119.592 0.071 RESID 29 (R): HA 3.968 3.968 3.985 -0.017 RESID 29 (R): CA 59.939 59.939 59.797 0.142 RESID 29 (R): CB 30.231 30.231 30.037 0.194 RESID 29 (R): H 8.185 8.185 7.671 0.514 RESID 30 (Q): N 116.955 116.955 118.458 -1.503 RESID 30 (Q): HA 4.039 4.039 4.118 -0.079 RESID 30 (Q): CA 58.875 58.875 58.990 -0.115 RESID 30 (Q): CB 28.049 28.049 28.835 -0.786 RESID 30 (Q): H 8.097 8.097 7.658 0.439 RESID 31 (I): N 121.761 121.761 120.844 0.917 RESID 31 (I): HA 3.675 3.675 3.666 0.009 RESID 31 (I): CA 65.204 65.204 65.242 -0.038 RESID 31 (I): CB 37.042 37.042 37.995 -0.953 RESID 31 (I): H 8.386 8.386 7.700 0.686 RESID 32 (Y): N 120.917 120.917 120.431 0.486 RESID 32 (Y): HA 4.128 4.128 4.138 -0.010 RESID 32 (Y): CA 60.971 60.971 62.248 -1.277 RESID 32 (Y): CB 38.217 38.217 38.632 -0.415 RESID 32 (Y): H 8.330 8.330 8.094 0.236 RESID 33 (L): N 117.824 117.824 118.898 -1.074 RESID 33 (L): HA 3.853 3.853 3.636 0.217 RESID 33 (L): CA 57.597 57.597 57.949 -0.352 RESID 33 (L): CB 41.731 41.731 41.655 0.076 RESID 33 (L): H 8.446 8.446 7.773 0.673 RESID 34 (S): N 114.939 114.939 114.737 0.202 RESID 34 (S): HA 4.297 4.297 4.239 0.058 RESID 34 (S): CA 61.643 61.643 62.342 -0.699 RESID 34 (S): CB 63.560 63.560 62.747 0.813 RESID 34 (S): H 8.002 8.002 8.494 -0.492 RESID 35 (G): N 110.407 110.407 110.175 0.232 RESID 35 (G): CA 46.683 46.683 46.695 -0.012 RESID 35 (G): H 8.354 8.354 7.822 0.532 RESID 36 (L): N 121.693 121.693 123.083 -1.390 RESID 36 (L): HA 4.013 4.013 3.904 0.109 RESID 36 (L): CA 57.118 57.118 57.385 -0.267 RESID 36 (L): CB 41.785 41.785 41.388 0.397 RESID 36 (L): H 8.198 8.198 7.732 0.466 RESID 37 (H): N 115.842 115.842 117.412 -1.570 RESID 37 (H): HA 4.564 4.564 4.428 0.136 RESID 37 (H): CA 56.339 56.339 58.573 -2.234 RESID 37 (H): CB 28.900 28.900 29.980 -1.080 RESID 37 (H): H 7.912 7.912 7.880 0.032 RESID 38 (S): N 114.737 114.737 115.402 -0.665 RESID 38 (S): HA 4.342 4.342 4.115 0.227 RESID 38 (S): CA 59.833 59.833 62.249 -2.416 RESID 38 (S): CB 62.868 62.868 63.101 -0.233 RESID 38 (S): H 7.871 7.871 7.619 0.252 RESID 39 (W): N 122.888 122.888 119.602 3.286 RESID 39 (W): HA 4.492 4.492 4.414 0.078 RESID 39 (W): CA 57.916 57.916 57.838 0.078 RESID 39 (W): CB 29.220 29.220 29.767 -0.547 RESID 39 (W): H 7.968 7.968 7.513 0.455 RESID 40 (K): N 120.822 120.822 119.827 0.995 RESID 40 (K): HA 4.270 4.270 4.290 -0.020 RESID 40 (K): CA 56.213 56.213 56.199 0.014 RESID 40 (K): CB 32.570 32.570 33.313 -0.743 RESID 40 (K): H 7.775 7.775 7.494 0.281 RESID 41 (K): N 123.403 123.403 123.390 0.013 RESID 41 (K): HA 4.199 4.199 4.299 -0.100 RESID 41 (K): CA 56.905 56.905 56.589 0.316 RESID 41 (K): CB 32.197 32.197 32.944 -0.747 RESID 41 (K): H 8.087 8.087 8.352 -0.265 N HA C CA CB H RESID 3 (E): 0.746 -0.395 ----- 0.865 -3.217 -0.090 RESID 4 (A): -1.441 0.212 ----- -2.818 0.832 -0.598 RESID 5 (H): 1.372 0.396 ----- -5.270 -1.155 0.020 RESID 6 (Q): 5.242 0.180 ----- -2.273 0.851 0.060 RESID 7 (A): 5.118 0.085 ----- -2.165 -0.495 0.546 RESID 8 (V): 3.179 -0.359 ----- 0.224 -1.466 0.340 RESID 9 (A): 0.048 -0.199 ----- 0.753 -0.509 -0.457 RESID 10 (F): -1.601 -0.444 ----- 1.786 0.995 -0.410 RESID 11 (Q): 0.876 -0.065 ----- 0.874 -1.137 -0.336 RESID 12 (F): 0.836 -0.014 ----- 0.899 1.103 0.140 RESID 13 (T): -2.250 0.183 ----- 0.058 0.055 -0.482 RESID 14 (V): -1.344 -0.078 ----- -0.350 -0.927 0.197 RESID 15 (T): -1.294 ----- ----- 0.124 -0.846 0.053 RESID 17 (D): -4.879 0.197 ----- -0.275 0.668 -0.697 RESID 18 (G): 3.760 ----- ----- 0.672 ----- -0.416 RESID 19 (I): -1.412 -0.107 ----- -1.291 -0.045 0.401 RESID 20 (D): -0.536 0.374 ----- 0.271 -1.305 -0.340 RESID 21 (L): 5.375 -0.062 ----- -0.566 0.193 0.815 RESID 22 (R): 0.957 0.604 ----- -0.567 -0.357 -0.312 RESID 23 (L): -1.035 -0.039 ----- -1.458 -0.307 -0.467 RESID 24 (S): 0.062 -0.476 ----- -0.192 -1.257 -0.188 RESID 25 (H): -2.947 0.234 ----- -0.539 -0.034 -0.695 RESID 26 (E): 0.949 0.234 ----- -0.138 -0.558 0.534 RESID 27 (A): 0.939 -0.101 ----- 0.395 0.186 0.123 RESID 28 (L): -2.032 -0.013 ----- 0.411 -0.152 0.488 RESID 29 (R): 0.071 -0.017 ----- 0.142 0.194 0.514 RESID 30 (Q): -1.503 -0.079 ----- -0.115 -0.786 0.439 RESID 31 (I): 0.917 0.009 ----- -0.038 -0.953 0.686 RESID 32 (Y): 0.486 -0.010 ----- -1.277 -0.415 0.236 RESID 33 (L): -1.074 0.217 ----- -0.352 0.076 0.673 RESID 34 (S): 0.202 0.058 ----- -0.699 0.813 -0.492 RESID 35 (G): 0.232 ----- ----- -0.012 ----- 0.532 RESID 36 (L): -1.390 0.109 ----- -0.267 0.397 0.466 RESID 37 (H): -1.570 0.136 ----- -2.234 -1.080 0.032 RESID 38 (S): -0.665 0.227 ----- -2.416 -0.233 0.252 RESID 39 (W): 3.286 0.078 ----- 0.078 -0.547 0.455 RESID 40 (K): 0.995 -0.020 ----- 0.014 -0.743 0.281 RESID 41 (K): 0.013 -0.100 ----- 0.316 -0.747 -0.265 DATA CS_STAT_INFO N RMS: 2.202 ppm Count: 39 Average Difference: -0.252 +/- 2.216 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 40 Average Difference: -0.010 +/- 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: 1.348 ppm Count: 39 Average Difference: 0.444 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 37 Average Difference: 0.361 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 39 Average Difference: -0.065 +/- 0.436 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 124.909 2.451 RESID 2 (A): HA 4.329 4.329 4.100 0.229 RESID 2 (A): CA 52.379 52.379 53.158 -0.779 RESID 2 (A): CB 19.051 19.051 19.065 -0.014 RESID 2 (A): H 8.637 8.637 8.254 0.383 RESID 3 (E): N 121.660 121.660 115.790 5.870 RESID 3 (E): HA 4.217 4.217 3.837 0.380 RESID 3 (E): CA 56.479 56.479 56.264 0.215 RESID 3 (E): CB 30.019 30.019 27.924 2.095 RESID 3 (E): H 8.421 8.421 8.502 -0.081 RESID 4 (A): N 125.777 125.777 121.544 4.233 RESID 4 (A): HA 4.262 4.262 4.134 0.128 RESID 4 (A): CA 52.220 52.220 52.346 -0.126 RESID 4 (A): CB 19.104 19.104 19.599 -0.494 RESID 4 (A): H 8.306 8.306 7.714 0.592 RESID 5 (H): N 118.168 118.168 120.611 -2.443 RESID 5 (H): HA 4.706 4.706 4.734 -0.028 RESID 5 (H): CA 54.669 54.669 55.988 -1.319 RESID 5 (H): CB 28.847 28.847 31.761 -2.914 RESID 5 (H): H 8.431 8.431 8.405 0.026 RESID 6 (Q): N 122.323 122.323 121.451 0.872 RESID 6 (Q): HA 4.339 4.339 4.082 0.257 RESID 6 (Q): CA 55.734 55.734 56.168 -0.434 RESID 6 (Q): CB 29.593 29.593 28.307 1.286 RESID 6 (Q): H 8.337 8.337 8.830 -0.493 RESID 7 (A): N 126.205 126.205 125.805 0.400 RESID 7 (A): HA 4.349 4.349 4.506 -0.157 RESID 7 (A): CA 52.060 52.060 51.636 0.424 RESID 7 (A): CB 19.264 19.264 20.676 -1.412 RESID 7 (A): H 8.374 8.374 8.081 0.293 RESID 8 (V): N 121.228 121.228 121.367 -0.139 RESID 8 (V): HA 3.965 3.965 4.347 -0.382 RESID 8 (V): CA 62.176 62.176 61.640 0.536 RESID 8 (V): CB 32.308 32.308 34.840 -2.532 RESID 8 (V): H 8.200 8.200 8.340 -0.140 RESID 9 (A): N 128.767 128.767 128.774 -0.007 RESID 9 (A): HA 4.412 4.412 4.141 0.271 RESID 9 (A): CA 53.338 53.338 53.466 -0.128 RESID 9 (A): CB 20.225 20.225 18.999 1.226 RESID 9 (A): H 8.324 8.324 8.541 -0.217 RESID 10 (F): N 115.148 115.148 112.236 2.912 RESID 10 (F): HA 5.385 5.385 5.731 -0.346 RESID 10 (F): CA 55.893 55.893 53.791 2.102 RESID 10 (F): CB 41.944 41.944 40.738 1.206 RESID 10 (F): H 7.578 7.578 7.660 -0.082 RESID 11 (Q): N 123.516 123.516 120.315 3.201 RESID 11 (Q): HA 4.454 4.454 4.845 -0.391 RESID 11 (Q): CA 55.308 55.308 54.696 0.612 RESID 11 (Q): CB 31.771 31.771 33.194 -1.423 RESID 11 (Q): H 8.653 8.653 9.198 -0.545 RESID 12 (F): N 126.845 126.845 126.041 0.804 RESID 12 (F): HA 5.581 5.581 5.724 -0.143 RESID 12 (F): CA 56.319 56.319 55.361 0.958 RESID 12 (F): CB 42.317 42.317 41.293 1.024 RESID 12 (F): H 8.769 8.769 8.782 -0.013 RESID 13 (T): N 122.078 122.078 121.589 0.489 RESID 13 (T): HA 4.492 4.492 4.465 0.027 RESID 13 (T): CA 61.111 61.111 60.490 0.621 RESID 13 (T): CB 71.757 71.757 71.597 0.160 RESID 13 (T): H 8.724 8.724 9.188 -0.464 RESID 14 (V): N 125.702 125.702 126.475 -0.773 RESID 14 (V): HA 4.492 4.492 4.529 -0.037 RESID 14 (V): CA 60.898 60.898 61.745 -0.847 RESID 14 (V): CB 32.521 32.521 32.489 0.033 RESID 14 (V): H 8.573 8.573 8.507 0.066 RESID 15 (T): N 121.390 121.390 121.361 0.029 RESID 15 (T): CA 58.895 58.895 58.590 0.305 RESID 15 (T): CB 68.453 68.453 69.912 -1.459 RESID 15 (T): H 8.888 8.888 8.823 0.065 RESID 17 (D): N 111.883 111.883 116.695 -4.812 RESID 17 (D): HA 4.778 4.778 4.587 0.191 RESID 17 (D): CA 54.190 54.190 54.479 -0.289 RESID 17 (D): CB 41.727 41.727 41.130 0.597 RESID 17 (D): H 7.742 7.742 8.404 -0.662 RESID 18 (G): N 110.771 110.771 107.051 3.720 RESID 18 (G): CA 45.724 45.724 45.098 0.626 RESID 18 (G): H 7.461 7.461 7.945 -0.484 RESID 19 (I): N 115.499 115.499 116.534 -1.035 RESID 19 (I): HA 5.188 5.188 5.336 -0.148 RESID 19 (I): CA 57.857 57.857 59.322 -1.465 RESID 19 (I): CB 42.211 42.211 42.128 0.083 RESID 19 (I): H 8.631 8.631 8.221 0.410 RESID 20 (D): N 123.215 123.215 124.495 -1.280 RESID 20 (D): HA 5.447 5.447 5.125 0.322 RESID 20 (D): CA 53.072 53.072 53.234 -0.162 RESID 20 (D): CB 43.222 43.222 44.647 -1.425 RESID 20 (D): H 8.694 8.694 9.054 -0.360 RESID 21 (L): N 129.031 129.031 122.666 6.365 RESID 21 (L): HA 5.269 5.269 5.334 -0.065 RESID 21 (L): CA 53.764 53.764 54.439 -0.675 RESID 21 (L): CB 45.139 45.139 44.494 0.645 RESID 21 (L): H 9.421 9.421 8.632 0.789 RESID 22 (R): N 124.860 124.860 124.584 0.276 RESID 22 (R): HA 5.385 5.385 4.856 0.529 RESID 22 (R): CA 54.403 54.403 54.934 -0.532 RESID 22 (R): CB 32.840 32.840 32.990 -0.150 RESID 22 (R): H 8.862 8.862 9.130 -0.268 RESID 23 (L): N 122.825 122.825 123.510 -0.685 RESID 23 (L): HA 5.269 5.269 5.172 0.097 RESID 23 (L): CA 52.166 52.166 53.746 -1.580 RESID 23 (L): CB 45.454 45.454 45.343 0.111 RESID 23 (L): H 8.149 8.149 8.499 -0.350 RESID 24 (S): N 118.505 118.505 117.475 1.030 RESID 24 (S): HA 4.189 4.189 4.472 -0.283 RESID 24 (S): CA 57.331 57.331 57.145 0.186 RESID 24 (S): CB 64.678 64.678 64.334 0.344 RESID 24 (S): H 8.428 8.428 8.359 0.069 RESID 25 (H): N 120.283 120.283 121.097 -0.814 RESID 25 (H): HA 4.493 4.493 4.234 0.259 RESID 25 (H): CA 59.993 59.993 59.970 0.023 RESID 25 (H): CB 29.806 29.806 29.791 0.014 RESID 25 (H): H 8.280 8.280 8.832 -0.552 RESID 26 (E): N 120.235 120.235 119.382 0.853 RESID 26 (E): HA 4.306 4.306 4.068 0.238 RESID 26 (E): CA 58.821 58.821 58.853 -0.033 RESID 26 (E): CB 28.794 28.794 29.422 -0.628 RESID 26 (E): H 8.605 8.605 8.753 -0.148 RESID 27 (A): N 123.290 123.290 121.934 1.356 RESID 27 (A): HA 4.030 4.030 3.980 0.050 RESID 27 (A): CA 55.414 55.414 54.783 0.631 RESID 27 (A): CB 18.678 18.678 18.291 0.387 RESID 27 (A): H 7.939 7.939 7.359 0.580 RESID 28 (L): N 116.982 116.982 118.934 -1.952 RESID 28 (L): HA 3.974 3.974 3.972 0.002 RESID 28 (L): CA 58.076 58.076 57.610 0.466 RESID 28 (L): CB 41.412 41.412 41.565 -0.153 RESID 28 (L): H 8.051 8.051 7.532 0.519 RESID 29 (R): N 119.663 119.663 119.637 0.026 RESID 29 (R): HA 3.968 3.968 3.965 0.003 RESID 29 (R): CA 59.939 59.939 59.779 0.160 RESID 29 (R): CB 30.231 30.231 30.012 0.219 RESID 29 (R): H 8.185 8.185 7.712 0.473 RESID 30 (Q): N 116.955 116.955 118.562 -1.607 RESID 30 (Q): HA 4.039 4.039 4.120 -0.081 RESID 30 (Q): CA 58.875 58.875 58.872 0.003 RESID 30 (Q): CB 28.049 28.049 28.782 -0.733 RESID 30 (Q): H 8.097 8.097 7.751 0.346 RESID 31 (I): N 121.761 121.761 120.944 0.817 RESID 31 (I): HA 3.675 3.675 3.685 -0.010 RESID 31 (I): CA 65.204 65.204 65.340 -0.136 RESID 31 (I): CB 37.042 37.042 38.014 -0.972 RESID 31 (I): H 8.386 8.386 7.763 0.623 RESID 32 (Y): N 120.917 120.917 120.423 0.494 RESID 32 (Y): HA 4.128 4.128 4.096 0.032 RESID 32 (Y): CA 60.971 60.971 62.350 -1.379 RESID 32 (Y): CB 38.217 38.217 38.609 -0.392 RESID 32 (Y): H 8.330 8.330 8.099 0.231 RESID 33 (L): N 117.824 117.824 118.811 -0.987 RESID 33 (L): HA 3.853 3.853 3.645 0.208 RESID 33 (L): CA 57.597 57.597 57.830 -0.233 RESID 33 (L): CB 41.731 41.731 41.610 0.121 RESID 33 (L): H 8.446 8.446 7.847 0.599 RESID 34 (S): N 114.939 114.939 114.321 0.618 RESID 34 (S): HA 4.297 4.297 4.277 0.020 RESID 34 (S): CA 61.643 61.643 61.674 -0.031 RESID 34 (S): CB 63.560 63.560 62.874 0.686 RESID 34 (S): H 8.002 8.002 8.490 -0.488 RESID 35 (G): N 110.407 110.407 109.340 1.067 RESID 35 (G): CA 46.683 46.683 46.708 -0.025 RESID 35 (G): H 8.354 8.354 7.914 0.440 RESID 36 (L): N 121.693 121.693 123.147 -1.454 RESID 36 (L): HA 4.013 4.013 3.851 0.162 RESID 36 (L): CA 57.118 57.118 57.358 -0.240 RESID 36 (L): CB 41.785 41.785 41.442 0.343 RESID 36 (L): H 8.198 8.198 7.917 0.281 RESID 37 (H): N 115.842 115.842 116.765 -0.923 RESID 37 (H): HA 4.564 4.564 4.800 -0.236 RESID 37 (H): CA 56.339 56.339 58.651 -2.312 RESID 37 (H): CB 28.900 28.900 29.540 -0.640 RESID 37 (H): H 7.912 7.912 7.894 0.018 RESID 38 (S): N 114.737 114.737 115.674 -0.937 RESID 38 (S): HA 4.342 4.342 4.194 0.148 RESID 38 (S): CA 59.833 59.833 60.738 -0.905 RESID 38 (S): CB 62.868 62.868 63.004 -0.136 RESID 38 (S): H 7.871 7.871 7.734 0.137 RESID 39 (W): N 122.888 122.888 123.233 -0.345 RESID 39 (W): HA 4.492 4.492 4.424 0.068 RESID 39 (W): CA 57.916 57.916 58.744 -0.828 RESID 39 (W): CB 29.220 29.220 30.555 -1.335 RESID 39 (W): H 7.968 7.968 7.798 0.170 RESID 40 (K): N 120.822 120.822 118.706 2.116 RESID 40 (K): HA 4.270 4.270 4.146 0.124 RESID 40 (K): CA 56.213 56.213 54.691 1.522 RESID 40 (K): CB 32.570 32.570 34.531 -1.961 RESID 40 (K): H 7.775 7.775 7.508 0.267 RESID 41 (K): N 123.403 123.403 124.847 -1.444 RESID 41 (K): HA 4.199 4.199 4.187 0.012 RESID 41 (K): CA 56.905 56.905 57.344 -0.439 RESID 41 (K): CB 32.197 32.197 32.833 -0.636 RESID 41 (K): H 8.087 8.087 8.422 -0.335 N HA C CA CB H RESID 3 (E): 5.870 0.380 ----- 0.215 2.095 -0.081 RESID 4 (A): 4.233 0.128 ----- -0.126 -0.494 0.592 RESID 5 (H): -2.443 -0.028 ----- -1.319 -2.914 0.026 RESID 6 (Q): 0.872 0.257 ----- -0.434 1.286 -0.493 RESID 7 (A): 0.400 -0.157 ----- 0.424 -1.412 0.293 RESID 8 (V): -0.139 -0.382 ----- 0.536 -2.532 -0.140 RESID 9 (A): -0.007 0.271 ----- -0.128 1.226 -0.217 RESID 10 (F): 2.912 -0.346 ----- 2.102 1.206 -0.082 RESID 11 (Q): 3.201 -0.391 ----- 0.612 -1.423 -0.545 RESID 12 (F): 0.804 -0.143 ----- 0.958 1.024 -0.013 RESID 13 (T): 0.489 0.027 ----- 0.621 0.160 -0.464 RESID 14 (V): -0.773 -0.037 ----- -0.847 0.033 0.066 RESID 15 (T): 0.029 ----- ----- 0.305 -1.459 0.065 RESID 17 (D): -4.812 0.191 ----- -0.289 0.597 -0.662 RESID 18 (G): 3.720 ----- ----- 0.626 ----- -0.484 RESID 19 (I): -1.035 -0.148 ----- -1.465 0.083 0.410 RESID 20 (D): -1.280 0.322 ----- -0.162 -1.425 -0.360 RESID 21 (L): 6.365 -0.065 ----- -0.675 0.645 0.789 RESID 22 (R): 0.276 0.529 ----- -0.532 -0.150 -0.268 RESID 23 (L): -0.685 0.097 ----- -1.580 0.111 -0.350 RESID 24 (S): 1.030 -0.283 ----- 0.186 0.344 0.069 RESID 25 (H): -0.814 0.259 ----- 0.023 0.014 -0.552 RESID 26 (E): 0.853 0.238 ----- -0.033 -0.628 -0.148 RESID 27 (A): 1.356 0.050 ----- 0.631 0.387 0.580 RESID 28 (L): -1.952 0.002 ----- 0.466 -0.153 0.519 RESID 29 (R): 0.026 0.003 ----- 0.160 0.219 0.473 RESID 30 (Q): -1.607 -0.081 ----- 0.003 -0.733 0.346 RESID 31 (I): 0.817 -0.010 ----- -0.136 -0.972 0.623 RESID 32 (Y): 0.494 0.032 ----- -1.379 -0.392 0.231 RESID 33 (L): -0.987 0.208 ----- -0.233 0.121 0.599 RESID 34 (S): 0.618 0.020 ----- -0.031 0.686 -0.488 RESID 35 (G): 1.067 ----- ----- -0.025 ----- 0.440 RESID 36 (L): -1.454 0.162 ----- -0.240 0.343 0.281 RESID 37 (H): -0.923 -0.236 ----- -2.312 -0.640 0.018 RESID 38 (S): -0.937 0.148 ----- -0.905 -0.136 0.137 RESID 39 (W): -0.345 0.068 ----- -0.828 -1.335 0.170 RESID 40 (K): 2.116 0.124 ----- 1.522 -1.961 0.267 RESID 41 (K): -1.444 0.012 ----- -0.439 -0.636 -0.335 DATA CS_STAT_INFO N RMS: 2.212 ppm Count: 39 Average Difference: -0.471 +/- 2.190 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 40 Average Difference: -0.022 +/- 0.291 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: 0.846 ppm Count: 39 Average Difference: 0.141 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 37 Average Difference: 0.239 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 39 Average Difference: -0.044 +/- 0.396 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 125.229 2.131 RESID 2 (A): HA 4.329 4.329 4.245 0.084 RESID 2 (A): CA 52.379 52.379 53.236 -0.857 RESID 2 (A): CB 19.051 19.051 19.296 -0.245 RESID 2 (A): H 8.637 8.637 8.443 0.194 RESID 3 (E): N 121.660 121.660 118.609 3.051 RESID 3 (E): HA 4.217 4.217 4.516 -0.299 RESID 3 (E): CA 56.479 56.479 55.553 0.926 RESID 3 (E): CB 30.019 30.019 31.001 -0.982 RESID 3 (E): H 8.421 8.421 8.048 0.373 RESID 4 (A): N 125.777 125.777 126.689 -0.912 RESID 4 (A): HA 4.262 4.262 4.061 0.201 RESID 4 (A): CA 52.220 52.220 53.593 -1.373 RESID 4 (A): CB 19.104 19.104 18.890 0.214 RESID 4 (A): H 8.306 8.306 8.484 -0.178 RESID 5 (H): N 118.168 118.168 117.733 0.435 RESID 5 (H): HA 4.706 4.706 4.707 -0.001 RESID 5 (H): CA 54.669 54.669 55.243 -0.574 RESID 5 (H): CB 28.847 28.847 30.356 -1.509 RESID 5 (H): H 8.431 8.431 7.994 0.437 RESID 6 (Q): N 122.323 122.323 123.620 -1.297 RESID 6 (Q): HA 4.339 4.339 4.347 -0.008 RESID 6 (Q): CA 55.734 55.734 56.146 -0.412 RESID 6 (Q): CB 29.593 29.593 29.323 0.270 RESID 6 (Q): H 8.337 8.337 8.673 -0.336 RESID 7 (A): N 126.205 126.205 127.535 -1.330 RESID 7 (A): HA 4.349 4.349 4.385 -0.036 RESID 7 (A): CA 52.060 52.060 52.855 -0.795 RESID 7 (A): CB 19.264 19.264 19.318 -0.054 RESID 7 (A): H 8.374 8.374 8.563 -0.189 RESID 8 (V): N 121.228 121.228 117.786 3.442 RESID 8 (V): HA 3.965 3.965 4.225 -0.260 RESID 8 (V): CA 62.176 62.176 61.884 0.292 RESID 8 (V): CB 32.308 32.308 33.585 -1.277 RESID 8 (V): H 8.200 8.200 7.626 0.574 RESID 9 (A): N 128.767 128.767 130.145 -1.378 RESID 9 (A): HA 4.412 4.412 4.224 0.188 RESID 9 (A): CA 53.338 53.338 54.220 -0.882 RESID 9 (A): CB 20.225 20.225 19.287 0.938 RESID 9 (A): H 8.324 8.324 8.586 -0.262 RESID 10 (F): N 115.148 115.148 117.967 -2.819 RESID 10 (F): HA 5.385 5.385 5.611 -0.226 RESID 10 (F): CA 55.893 55.893 55.124 0.769 RESID 10 (F): CB 41.944 41.944 41.696 0.248 RESID 10 (F): H 7.578 7.578 7.742 -0.164 RESID 11 (Q): N 123.516 123.516 127.013 -3.497 RESID 11 (Q): HA 4.454 4.454 4.489 -0.035 RESID 11 (Q): CA 55.308 55.308 53.993 1.315 RESID 11 (Q): CB 31.771 31.771 33.337 -1.566 RESID 11 (Q): H 8.653 8.653 9.390 -0.737 RESID 12 (F): N 126.845 126.845 127.307 -0.462 RESID 12 (F): HA 5.581 5.581 5.704 -0.123 RESID 12 (F): CA 56.319 56.319 55.141 1.179 RESID 12 (F): CB 42.317 42.317 41.327 0.991 RESID 12 (F): H 8.769 8.769 8.523 0.246 RESID 13 (T): N 122.078 122.078 123.841 -1.763 RESID 13 (T): HA 4.492 4.492 4.326 0.166 RESID 13 (T): CA 61.111 61.111 61.056 0.055 RESID 13 (T): CB 71.757 71.757 71.481 0.276 RESID 13 (T): H 8.724 8.724 9.364 -0.640 RESID 14 (V): N 125.702 125.702 127.459 -1.757 RESID 14 (V): HA 4.492 4.492 4.573 -0.081 RESID 14 (V): CA 60.898 60.898 61.403 -0.505 RESID 14 (V): CB 32.521 32.521 32.629 -0.108 RESID 14 (V): H 8.573 8.573 8.423 0.150 RESID 15 (T): N 121.390 121.390 122.912 -1.522 RESID 15 (T): CA 58.895 58.895 58.740 0.155 RESID 15 (T): CB 68.453 68.453 70.967 -2.514 RESID 15 (T): H 8.888 8.888 8.811 0.077 RESID 17 (D): N 111.883 111.883 116.656 -4.773 RESID 17 (D): HA 4.778 4.778 4.569 0.209 RESID 17 (D): CA 54.190 54.190 54.919 -0.729 RESID 17 (D): CB 41.727 41.727 41.602 0.125 RESID 17 (D): H 7.742 7.742 8.012 -0.270 RESID 18 (G): N 110.771 110.771 107.054 3.717 RESID 18 (G): CA 45.724 45.724 45.093 0.631 RESID 18 (G): H 7.461 7.461 7.935 -0.474 RESID 19 (I): N 115.499 115.499 116.853 -1.354 RESID 19 (I): HA 5.188 5.188 5.332 -0.144 RESID 19 (I): CA 57.857 57.857 59.226 -1.369 RESID 19 (I): CB 42.211 42.211 42.320 -0.109 RESID 19 (I): H 8.631 8.631 8.241 0.390 RESID 20 (D): N 123.215 123.215 123.557 -0.342 RESID 20 (D): HA 5.447 5.447 5.103 0.344 RESID 20 (D): CA 53.072 53.072 52.902 0.170 RESID 20 (D): CB 43.222 43.222 44.589 -1.367 RESID 20 (D): H 8.694 8.694 9.067 -0.373 RESID 21 (L): N 129.031 129.031 123.594 5.437 RESID 21 (L): HA 5.269 5.269 5.466 -0.197 RESID 21 (L): CA 53.764 53.764 54.379 -0.615 RESID 21 (L): CB 45.139 45.139 45.289 -0.150 RESID 21 (L): H 9.421 9.421 8.629 0.792 RESID 22 (R): N 124.860 124.860 124.859 0.001 RESID 22 (R): HA 5.385 5.385 4.772 0.613 RESID 22 (R): CA 54.403 54.403 54.906 -0.503 RESID 22 (R): CB 32.840 32.840 33.244 -0.404 RESID 22 (R): H 8.862 8.862 9.297 -0.435 RESID 23 (L): N 122.825 122.825 126.024 -3.199 RESID 23 (L): HA 5.269 5.269 5.348 -0.079 RESID 23 (L): CA 52.166 52.166 54.053 -1.887 RESID 23 (L): CB 45.454 45.454 45.388 0.066 RESID 23 (L): H 8.149 8.149 8.611 -0.462 RESID 24 (S): N 118.505 118.505 117.881 0.624 RESID 24 (S): HA 4.189 4.189 4.603 -0.414 RESID 24 (S): CA 57.331 57.331 57.744 -0.413 RESID 24 (S): CB 64.678 64.678 64.616 0.062 RESID 24 (S): H 8.428 8.428 8.081 0.347 RESID 25 (H): N 120.283 120.283 123.273 -2.990 RESID 25 (H): HA 4.493 4.493 4.315 0.178 RESID 25 (H): CA 59.993 59.993 60.366 -0.373 RESID 25 (H): CB 29.806 29.806 30.132 -0.326 RESID 25 (H): H 8.280 8.280 8.935 -0.655 RESID 26 (E): N 120.235 120.235 119.291 0.944 RESID 26 (E): HA 4.306 4.306 4.166 0.140 RESID 26 (E): CA 58.821 58.821 58.860 -0.039 RESID 26 (E): CB 28.794 28.794 29.477 -0.683 RESID 26 (E): H 8.605 8.605 8.860 -0.255 RESID 27 (A): N 123.290 123.290 122.738 0.552 RESID 27 (A): HA 4.030 4.030 4.143 -0.113 RESID 27 (A): CA 55.414 55.414 54.853 0.561 RESID 27 (A): CB 18.678 18.678 18.463 0.215 RESID 27 (A): H 7.939 7.939 7.836 0.103 RESID 28 (L): N 116.982 116.982 118.716 -1.734 RESID 28 (L): HA 3.974 3.974 4.041 -0.067 RESID 28 (L): CA 58.076 58.076 58.102 -0.026 RESID 28 (L): CB 41.412 41.412 41.486 -0.074 RESID 28 (L): H 8.051 8.051 7.552 0.499 RESID 29 (R): N 119.663 119.663 119.229 0.434 RESID 29 (R): HA 3.968 3.968 4.041 -0.073 RESID 29 (R): CA 59.939 59.939 60.034 -0.095 RESID 29 (R): CB 30.231 30.231 29.970 0.261 RESID 29 (R): H 8.185 8.185 7.704 0.481 RESID 30 (Q): N 116.955 116.955 119.125 -2.170 RESID 30 (Q): HA 4.039 4.039 4.131 -0.092 RESID 30 (Q): CA 58.875 58.875 58.865 0.010 RESID 30 (Q): CB 28.049 28.049 28.707 -0.659 RESID 30 (Q): H 8.097 8.097 8.034 0.063 RESID 31 (I): N 121.761 121.761 121.152 0.609 RESID 31 (I): HA 3.675 3.675 3.857 -0.182 RESID 31 (I): CA 65.204 65.204 64.606 0.598 RESID 31 (I): CB 37.042 37.042 37.538 -0.496 RESID 31 (I): H 8.386 8.386 7.708 0.678 RESID 32 (Y): N 120.917 120.917 120.900 0.017 RESID 32 (Y): HA 4.128 4.128 4.161 -0.033 RESID 32 (Y): CA 60.971 60.971 62.413 -1.442 RESID 32 (Y): CB 38.217 38.217 38.493 -0.277 RESID 32 (Y): H 8.330 8.330 8.152 0.178 RESID 33 (L): N 117.824 117.824 118.436 -0.612 RESID 33 (L): HA 3.853 3.853 3.753 0.100 RESID 33 (L): CA 57.597 57.597 57.962 -0.364 RESID 33 (L): CB 41.731 41.731 41.740 -0.009 RESID 33 (L): H 8.446 8.446 7.846 0.600 RESID 34 (S): N 114.939 114.939 114.849 0.090 RESID 34 (S): HA 4.297 4.297 4.175 0.122 RESID 34 (S): CA 61.643 61.643 61.565 0.078 RESID 34 (S): CB 63.560 63.560 62.309 1.251 RESID 34 (S): H 8.002 8.002 8.482 -0.480 RESID 35 (G): N 110.407 110.407 110.574 -0.167 RESID 35 (G): CA 46.683 46.683 46.488 0.195 RESID 35 (G): H 8.354 8.354 7.960 0.394 RESID 36 (L): N 121.693 121.693 123.235 -1.542 RESID 36 (L): HA 4.013 4.013 4.011 0.002 RESID 36 (L): CA 57.118 57.118 57.580 -0.462 RESID 36 (L): CB 41.785 41.785 41.672 0.113 RESID 36 (L): H 8.198 8.198 7.813 0.385 RESID 37 (H): N 115.842 115.842 116.267 -0.425 RESID 37 (H): HA 4.564 4.564 4.344 0.220 RESID 37 (H): CA 56.339 56.339 59.397 -3.058 RESID 37 (H): CB 28.900 28.900 29.673 -0.773 RESID 37 (H): H 7.912 7.912 7.949 -0.037 RESID 38 (S): N 114.737 114.737 114.319 0.418 RESID 38 (S): HA 4.342 4.342 4.166 0.176 RESID 38 (S): CA 59.833 59.833 61.589 -1.756 RESID 38 (S): CB 62.868 62.868 63.246 -0.378 RESID 38 (S): H 7.871 7.871 7.478 0.393 RESID 39 (W): N 122.888 122.888 119.433 3.455 RESID 39 (W): HA 4.492 4.492 4.412 0.080 RESID 39 (W): CA 57.916 57.916 57.798 0.118 RESID 39 (W): CB 29.220 29.220 29.833 -0.613 RESID 39 (W): H 7.968 7.968 7.479 0.489 RESID 40 (K): N 120.822 120.822 120.084 0.738 RESID 40 (K): HA 4.270 4.270 4.307 -0.037 RESID 40 (K): CA 56.213 56.213 56.158 0.055 RESID 40 (K): CB 32.570 32.570 33.170 -0.600 RESID 40 (K): H 7.775 7.775 7.416 0.359 RESID 41 (K): N 123.403 123.403 124.374 -0.971 RESID 41 (K): HA 4.199 4.199 4.339 -0.140 RESID 41 (K): CA 56.905 56.905 56.251 0.654 RESID 41 (K): CB 32.197 32.197 32.980 -0.783 RESID 41 (K): H 8.087 8.087 8.478 -0.391 N HA C CA CB H RESID 3 (E): 3.051 -0.299 ----- 0.926 -0.982 0.373 RESID 4 (A): -0.912 0.201 ----- -1.373 0.214 -0.178 RESID 5 (H): 0.435 -0.001 ----- -0.574 -1.509 0.437 RESID 6 (Q): -1.297 -0.008 ----- -0.412 0.270 -0.336 RESID 7 (A): -1.330 -0.036 ----- -0.795 -0.054 -0.189 RESID 8 (V): 3.442 -0.260 ----- 0.292 -1.277 0.574 RESID 9 (A): -1.378 0.188 ----- -0.882 0.938 -0.262 RESID 10 (F): -2.819 -0.226 ----- 0.769 0.248 -0.164 RESID 11 (Q): -3.497 -0.035 ----- 1.315 -1.566 -0.737 RESID 12 (F): -0.462 -0.123 ----- 1.179 0.991 0.246 RESID 13 (T): -1.763 0.166 ----- 0.055 0.276 -0.640 RESID 14 (V): -1.757 -0.081 ----- -0.505 -0.108 0.150 RESID 15 (T): -1.522 ----- ----- 0.155 -2.514 0.077 RESID 17 (D): -4.773 0.209 ----- -0.729 0.125 -0.270 RESID 18 (G): 3.717 ----- ----- 0.631 ----- -0.474 RESID 19 (I): -1.354 -0.144 ----- -1.369 -0.109 0.390 RESID 20 (D): -0.342 0.344 ----- 0.170 -1.367 -0.373 RESID 21 (L): 5.437 -0.197 ----- -0.615 -0.150 0.792 RESID 22 (R): 0.001 0.613 ----- -0.503 -0.404 -0.435 RESID 23 (L): -3.199 -0.079 ----- -1.887 0.066 -0.462 RESID 24 (S): 0.624 -0.414 ----- -0.413 0.062 0.347 RESID 25 (H): -2.990 0.178 ----- -0.373 -0.326 -0.655 RESID 26 (E): 0.944 0.140 ----- -0.039 -0.683 -0.255 RESID 27 (A): 0.552 -0.113 ----- 0.561 0.215 0.103 RESID 28 (L): -1.734 -0.067 ----- -0.026 -0.074 0.499 RESID 29 (R): 0.434 -0.073 ----- -0.095 0.261 0.481 RESID 30 (Q): -2.170 -0.092 ----- 0.010 -0.659 0.063 RESID 31 (I): 0.609 -0.182 ----- 0.598 -0.496 0.678 RESID 32 (Y): 0.017 -0.033 ----- -1.442 -0.277 0.178 RESID 33 (L): -0.612 0.100 ----- -0.364 -0.009 0.600 RESID 34 (S): 0.090 0.122 ----- 0.078 1.251 -0.480 RESID 35 (G): -0.167 ----- ----- 0.195 ----- 0.394 RESID 36 (L): -1.542 0.002 ----- -0.462 0.113 0.385 RESID 37 (H): -0.425 0.220 ----- -3.058 -0.773 -0.037 RESID 38 (S): 0.418 0.176 ----- -1.756 -0.378 0.393 RESID 39 (W): 3.455 0.080 ----- 0.118 -0.613 0.489 RESID 40 (K): 0.738 -0.037 ----- 0.055 -0.600 0.359 RESID 41 (K): -0.971 -0.140 ----- 0.654 -0.783 -0.391 DATA CS_STAT_INFO N RMS: 2.116 ppm Count: 39 Average Difference: 0.280 +/- 2.125 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 40 Average Difference: 0.011 +/- 0.278 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: 0.918 ppm Count: 39 Average Difference: 0.276 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.789 ppm Count: 37 Average Difference: 0.295 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 39 Average Difference: -0.048 +/- 0.420 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 126.587 0.773 RESID 2 (A): HA 4.329 4.329 4.549 -0.220 RESID 2 (A): CA 52.379 52.379 51.767 0.613 RESID 2 (A): CB 19.051 19.051 20.498 -1.447 RESID 2 (A): H 8.637 8.637 8.388 0.249 RESID 3 (E): N 121.660 121.660 122.630 -0.970 RESID 3 (E): HA 4.217 4.217 4.028 0.189 RESID 3 (E): CA 56.479 56.479 59.446 -2.967 RESID 3 (E): CB 30.019 30.019 29.412 0.607 RESID 3 (E): H 8.421 8.421 8.875 -0.454 RESID 4 (A): N 125.777 125.777 122.056 3.721 RESID 4 (A): HA 4.262 4.262 4.171 0.091 RESID 4 (A): CA 52.220 52.220 54.482 -2.262 RESID 4 (A): CB 19.104 19.104 17.802 1.302 RESID 4 (A): H 8.306 8.306 8.395 -0.089 RESID 5 (H): N 118.168 118.168 117.613 0.555 RESID 5 (H): HA 4.706 4.706 4.362 0.344 RESID 5 (H): CA 54.669 54.669 59.268 -4.599 RESID 5 (H): CB 28.847 28.847 29.890 -1.043 RESID 5 (H): H 8.431 8.431 7.772 0.659 RESID 6 (Q): N 122.323 122.323 118.387 3.936 RESID 6 (Q): HA 4.339 4.339 4.506 -0.167 RESID 6 (Q): CA 55.734 55.734 55.792 -0.058 RESID 6 (Q): CB 29.593 29.593 27.841 1.752 RESID 6 (Q): H 8.337 8.337 7.695 0.642 RESID 7 (A): N 126.205 126.205 122.703 3.502 RESID 7 (A): HA 4.349 4.349 4.168 0.181 RESID 7 (A): CA 52.060 52.060 54.125 -2.065 RESID 7 (A): CB 19.264 19.264 19.391 -0.127 RESID 7 (A): H 8.374 8.374 7.537 0.837 RESID 8 (V): N 121.228 121.228 118.283 2.945 RESID 8 (V): HA 3.965 3.965 4.193 -0.228 RESID 8 (V): CA 62.176 62.176 62.121 0.055 RESID 8 (V): CB 32.308 32.308 32.426 -0.118 RESID 8 (V): H 8.200 8.200 7.768 0.432 RESID 9 (A): N 128.767 128.767 128.689 0.078 RESID 9 (A): HA 4.412 4.412 4.590 -0.178 RESID 9 (A): CA 53.338 53.338 52.196 1.142 RESID 9 (A): CB 20.225 20.225 20.783 -0.558 RESID 9 (A): H 8.324 8.324 8.554 -0.230 RESID 10 (F): N 115.148 115.148 118.753 -3.605 RESID 10 (F): HA 5.385 5.385 5.748 -0.363 RESID 10 (F): CA 55.893 55.893 54.806 1.087 RESID 10 (F): CB 41.944 41.944 41.299 0.645 RESID 10 (F): H 7.578 7.578 7.671 -0.093 RESID 11 (Q): N 123.516 123.516 126.121 -2.605 RESID 11 (Q): HA 4.454 4.454 4.455 -0.001 RESID 11 (Q): CA 55.308 55.308 54.027 1.281 RESID 11 (Q): CB 31.771 31.771 32.942 -1.171 RESID 11 (Q): H 8.653 8.653 9.320 -0.667 RESID 12 (F): N 126.845 126.845 125.901 0.944 RESID 12 (F): HA 5.581 5.581 5.627 -0.046 RESID 12 (F): CA 56.319 56.319 55.496 0.823 RESID 12 (F): CB 42.317 42.317 41.585 0.732 RESID 12 (F): H 8.769 8.769 8.515 0.254 RESID 13 (T): N 122.078 122.078 123.791 -1.713 RESID 13 (T): HA 4.492 4.492 4.386 0.106 RESID 13 (T): CA 61.111 61.111 61.212 -0.101 RESID 13 (T): CB 71.757 71.757 72.087 -0.330 RESID 13 (T): H 8.724 8.724 9.306 -0.582 RESID 14 (V): N 125.702 125.702 126.756 -1.054 RESID 14 (V): HA 4.492 4.492 4.487 0.005 RESID 14 (V): CA 60.898 60.898 61.776 -0.878 RESID 14 (V): CB 32.521 32.521 32.570 -0.049 RESID 14 (V): H 8.573 8.573 8.465 0.108 RESID 15 (T): N 121.390 121.390 122.451 -1.061 RESID 15 (T): CA 58.895 58.895 58.778 0.117 RESID 15 (T): CB 68.453 68.453 70.895 -2.442 RESID 15 (T): H 8.888 8.888 8.889 -0.001 RESID 17 (D): N 111.883 111.883 116.903 -5.020 RESID 17 (D): HA 4.778 4.778 4.572 0.206 RESID 17 (D): CA 54.190 54.190 54.821 -0.631 RESID 17 (D): CB 41.727 41.727 41.551 0.176 RESID 17 (D): H 7.742 7.742 8.003 -0.261 RESID 18 (G): N 110.771 110.771 106.663 4.108 RESID 18 (G): CA 45.724 45.724 45.164 0.560 RESID 18 (G): H 7.461 7.461 7.861 -0.400 RESID 19 (I): N 115.499 115.499 117.147 -1.648 RESID 19 (I): HA 5.188 5.188 5.404 -0.216 RESID 19 (I): CA 57.857 57.857 58.888 -1.031 RESID 19 (I): CB 42.211 42.211 41.997 0.214 RESID 19 (I): H 8.631 8.631 8.271 0.360 RESID 20 (D): N 123.215 123.215 123.836 -0.621 RESID 20 (D): HA 5.447 5.447 5.134 0.313 RESID 20 (D): CA 53.072 53.072 53.320 -0.248 RESID 20 (D): CB 43.222 43.222 44.658 -1.436 RESID 20 (D): H 8.694 8.694 9.125 -0.431 RESID 21 (L): N 129.031 129.031 122.637 6.394 RESID 21 (L): HA 5.269 5.269 5.492 -0.223 RESID 21 (L): CA 53.764 53.764 54.477 -0.713 RESID 21 (L): CB 45.139 45.139 45.081 0.058 RESID 21 (L): H 9.421 9.421 8.666 0.754 RESID 22 (R): N 124.860 124.860 125.529 -0.669 RESID 22 (R): HA 5.385 5.385 4.888 0.497 RESID 22 (R): CA 54.403 54.403 54.828 -0.425 RESID 22 (R): CB 32.840 32.840 33.399 -0.559 RESID 22 (R): H 8.862 8.862 9.249 -0.387 RESID 23 (L): N 122.825 122.825 126.051 -3.226 RESID 23 (L): HA 5.269 5.269 5.316 -0.047 RESID 23 (L): CA 52.166 52.166 54.133 -1.968 RESID 23 (L): CB 45.454 45.454 45.442 0.012 RESID 23 (L): H 8.149 8.149 8.612 -0.463 RESID 24 (S): N 118.505 118.505 117.957 0.548 RESID 24 (S): HA 4.189 4.189 4.574 -0.385 RESID 24 (S): CA 57.331 57.331 57.789 -0.458 RESID 24 (S): CB 64.678 64.678 64.567 0.111 RESID 24 (S): H 8.428 8.428 8.426 0.002 RESID 25 (H): N 120.283 120.283 123.291 -3.008 RESID 25 (H): HA 4.493 4.493 4.297 0.196 RESID 25 (H): CA 59.993 59.993 60.148 -0.155 RESID 25 (H): CB 29.806 29.806 29.902 -0.096 RESID 25 (H): H 8.280 8.280 8.881 -0.601 RESID 26 (E): N 120.235 120.235 119.094 1.141 RESID 26 (E): HA 4.306 4.306 4.159 0.147 RESID 26 (E): CA 58.821 58.821 58.834 -0.013 RESID 26 (E): CB 28.794 28.794 29.290 -0.496 RESID 26 (E): H 8.605 8.605 8.894 -0.289 RESID 27 (A): N 123.290 123.290 122.451 0.839 RESID 27 (A): HA 4.030 4.030 4.132 -0.102 RESID 27 (A): CA 55.414 55.414 54.863 0.551 RESID 27 (A): CB 18.678 18.678 18.397 0.281 RESID 27 (A): H 7.939 7.939 7.774 0.165 RESID 28 (L): N 116.982 116.982 118.416 -1.434 RESID 28 (L): HA 3.974 3.974 3.951 0.023 RESID 28 (L): CA 58.076 58.076 57.716 0.360 RESID 28 (L): CB 41.412 41.412 41.565 -0.153 RESID 28 (L): H 8.051 8.051 7.569 0.482 RESID 29 (R): N 119.663 119.663 119.128 0.535 RESID 29 (R): HA 3.968 3.968 4.049 -0.081 RESID 29 (R): CA 59.939 59.939 59.997 -0.058 RESID 29 (R): CB 30.231 30.231 29.974 0.257 RESID 29 (R): H 8.185 8.185 7.685 0.500 RESID 30 (Q): N 116.955 116.955 119.125 -2.170 RESID 30 (Q): HA 4.039 4.039 4.126 -0.087 RESID 30 (Q): CA 58.875 58.875 58.841 0.034 RESID 30 (Q): CB 28.049 28.049 28.755 -0.706 RESID 30 (Q): H 8.097 8.097 7.735 0.362 RESID 31 (I): N 121.761 121.761 121.403 0.358 RESID 31 (I): HA 3.675 3.675 3.755 -0.080 RESID 31 (I): CA 65.204 65.204 65.308 -0.104 RESID 31 (I): CB 37.042 37.042 38.177 -1.135 RESID 31 (I): H 8.386 8.386 7.708 0.678 RESID 32 (Y): N 120.917 120.917 120.367 0.550 RESID 32 (Y): HA 4.128 4.128 4.157 -0.029 RESID 32 (Y): CA 60.971 60.971 62.334 -1.363 RESID 32 (Y): CB 38.217 38.217 38.683 -0.466 RESID 32 (Y): H 8.330 8.330 8.078 0.252 RESID 33 (L): N 117.824 117.824 118.516 -0.692 RESID 33 (L): HA 3.853 3.853 3.792 0.061 RESID 33 (L): CA 57.597 57.597 57.979 -0.382 RESID 33 (L): CB 41.731 41.731 41.762 -0.031 RESID 33 (L): H 8.446 8.446 7.901 0.545 RESID 34 (S): N 114.939 114.939 114.369 0.570 RESID 34 (S): HA 4.297 4.297 4.085 0.212 RESID 34 (S): CA 61.643 61.643 61.213 0.430 RESID 34 (S): CB 63.560 63.560 62.721 0.839 RESID 34 (S): H 8.002 8.002 8.498 -0.496 RESID 35 (G): N 110.407 110.407 110.416 -0.009 RESID 35 (G): CA 46.683 46.683 46.470 0.213 RESID 35 (G): H 8.354 8.354 7.852 0.502 RESID 36 (L): N 121.693 121.693 123.096 -1.403 RESID 36 (L): HA 4.013 4.013 4.136 -0.123 RESID 36 (L): CA 57.118 57.118 57.431 -0.313 RESID 36 (L): CB 41.785 41.785 41.625 0.160 RESID 36 (L): H 8.198 8.198 7.956 0.242 RESID 37 (H): N 115.842 115.842 116.211 -0.369 RESID 37 (H): HA 4.564 4.564 4.351 0.213 RESID 37 (H): CA 56.339 56.339 59.295 -2.956 RESID 37 (H): CB 28.900 28.900 29.638 -0.738 RESID 37 (H): H 7.912 7.912 8.137 -0.225 RESID 38 (S): N 114.737 114.737 114.204 0.533 RESID 38 (S): HA 4.342 4.342 4.195 0.147 RESID 38 (S): CA 59.833 59.833 60.994 -1.161 RESID 38 (S): CB 62.868 62.868 62.931 -0.063 RESID 38 (S): H 7.871 7.871 7.489 0.382 RESID 39 (W): N 122.888 122.888 120.049 2.839 RESID 39 (W): HA 4.492 4.492 4.477 0.015 RESID 39 (W): CA 57.916 57.916 58.404 -0.488 RESID 39 (W): CB 29.220 29.220 29.572 -0.352 RESID 39 (W): H 7.968 7.968 7.429 0.539 RESID 40 (K): N 120.822 120.822 118.176 2.646 RESID 40 (K): HA 4.270 4.270 4.352 -0.082 RESID 40 (K): CA 56.213 56.213 55.880 0.333 RESID 40 (K): CB 32.570 32.570 33.018 -0.448 RESID 40 (K): H 7.775 7.775 7.443 0.332 RESID 41 (K): N 123.403 123.403 123.306 0.097 RESID 41 (K): HA 4.199 4.199 4.164 0.035 RESID 41 (K): CA 56.905 56.905 56.877 0.028 RESID 41 (K): CB 32.197 32.197 32.848 -0.651 RESID 41 (K): H 8.087 8.087 8.439 -0.352 N HA C CA CB H RESID 3 (E): -0.970 0.189 ----- -2.967 0.607 -0.454 RESID 4 (A): 3.721 0.091 ----- -2.262 1.302 -0.089 RESID 5 (H): 0.555 0.344 ----- -4.599 -1.043 0.659 RESID 6 (Q): 3.936 -0.167 ----- -0.058 1.752 0.642 RESID 7 (A): 3.502 0.181 ----- -2.065 -0.127 0.837 RESID 8 (V): 2.945 -0.228 ----- 0.055 -0.118 0.432 RESID 9 (A): 0.078 -0.178 ----- 1.142 -0.558 -0.230 RESID 10 (F): -3.605 -0.363 ----- 1.087 0.645 -0.093 RESID 11 (Q): -2.605 -0.001 ----- 1.281 -1.171 -0.667 RESID 12 (F): 0.944 -0.046 ----- 0.823 0.732 0.254 RESID 13 (T): -1.713 0.106 ----- -0.101 -0.330 -0.582 RESID 14 (V): -1.054 0.005 ----- -0.878 -0.049 0.108 RESID 15 (T): -1.061 ----- ----- 0.117 -2.442 -0.001 RESID 17 (D): -5.020 0.206 ----- -0.631 0.176 -0.261 RESID 18 (G): 4.108 ----- ----- 0.560 ----- -0.400 RESID 19 (I): -1.648 -0.216 ----- -1.031 0.214 0.360 RESID 20 (D): -0.621 0.313 ----- -0.248 -1.436 -0.431 RESID 21 (L): 6.394 -0.223 ----- -0.713 0.058 0.754 RESID 22 (R): -0.669 0.497 ----- -0.425 -0.559 -0.387 RESID 23 (L): -3.226 -0.047 ----- -1.968 0.012 -0.463 RESID 24 (S): 0.548 -0.385 ----- -0.458 0.111 0.002 RESID 25 (H): -3.008 0.196 ----- -0.155 -0.096 -0.601 RESID 26 (E): 1.141 0.147 ----- -0.013 -0.496 -0.289 RESID 27 (A): 0.839 -0.102 ----- 0.551 0.281 0.165 RESID 28 (L): -1.434 0.023 ----- 0.360 -0.153 0.482 RESID 29 (R): 0.535 -0.081 ----- -0.058 0.257 0.500 RESID 30 (Q): -2.170 -0.087 ----- 0.034 -0.706 0.362 RESID 31 (I): 0.358 -0.080 ----- -0.104 -1.135 0.678 RESID 32 (Y): 0.550 -0.029 ----- -1.363 -0.466 0.252 RESID 33 (L): -0.692 0.061 ----- -0.382 -0.031 0.545 RESID 34 (S): 0.570 0.212 ----- 0.430 0.839 -0.496 RESID 35 (G): -0.009 ----- ----- 0.213 ----- 0.502 RESID 36 (L): -1.403 -0.123 ----- -0.313 0.160 0.242 RESID 37 (H): -0.369 0.213 ----- -2.956 -0.738 -0.225 RESID 38 (S): 0.533 0.147 ----- -1.161 -0.063 0.382 RESID 39 (W): 2.839 0.015 ----- -0.488 -0.352 0.539 RESID 40 (K): 2.646 -0.082 ----- 0.333 -0.448 0.332 RESID 41 (K): 0.097 0.035 ----- 0.028 -0.651 -0.352 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 39 Average Difference: -0.162 +/- 2.356 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 40 Average Difference: -0.008 +/- 0.283 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: 1.293 ppm Count: 39 Average Difference: 0.456 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 37 Average Difference: 0.202 +/- 0.790 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 39 Average Difference: -0.084 +/- 0.439 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 122.891 4.469 RESID 2 (A): HA 4.329 4.329 4.771 -0.442 RESID 2 (A): CA 52.379 52.379 51.951 0.428 RESID 2 (A): CB 19.051 19.051 21.110 -2.059 RESID 2 (A): H 8.637 8.637 8.548 0.089 RESID 3 (E): N 121.660 121.660 122.318 -0.658 RESID 3 (E): HA 4.217 4.217 4.056 0.161 RESID 3 (E): CA 56.479 56.479 58.518 -2.039 RESID 3 (E): CB 30.019 30.019 29.693 0.326 RESID 3 (E): H 8.421 8.421 8.967 -0.546 RESID 4 (A): N 125.777 125.777 122.901 2.876 RESID 4 (A): HA 4.262 4.262 4.084 0.178 RESID 4 (A): CA 52.220 52.220 54.750 -2.530 RESID 4 (A): CB 19.104 19.104 17.748 1.356 RESID 4 (A): H 8.306 8.306 8.399 -0.093 RESID 5 (H): N 118.168 118.168 116.521 1.647 RESID 5 (H): HA 4.706 4.706 4.343 0.363 RESID 5 (H): CA 54.669 54.669 59.522 -4.853 RESID 5 (H): CB 28.847 28.847 29.529 -0.682 RESID 5 (H): H 8.431 8.431 7.479 0.952 RESID 6 (Q): N 122.323 122.323 117.777 4.546 RESID 6 (Q): HA 4.339 4.339 4.196 0.143 RESID 6 (Q): CA 55.734 55.734 57.922 -2.188 RESID 6 (Q): CB 29.593 29.593 28.947 0.646 RESID 6 (Q): H 8.337 8.337 7.485 0.852 RESID 7 (A): N 126.205 126.205 121.376 4.829 RESID 7 (A): HA 4.349 4.349 4.242 0.107 RESID 7 (A): CA 52.060 52.060 54.199 -2.139 RESID 7 (A): CB 19.264 19.264 19.670 -0.406 RESID 7 (A): H 8.374 8.374 7.998 0.376 RESID 8 (V): N 121.228 121.228 113.484 7.744 RESID 8 (V): HA 3.965 3.965 4.443 -0.478 RESID 8 (V): CA 62.176 62.176 61.226 0.950 RESID 8 (V): CB 32.308 32.308 33.758 -1.450 RESID 8 (V): H 8.200 8.200 7.506 0.694 RESID 9 (A): N 128.767 128.767 127.460 1.307 RESID 9 (A): HA 4.412 4.412 4.635 -0.223 RESID 9 (A): CA 53.338 53.338 52.554 0.784 RESID 9 (A): CB 20.225 20.225 20.574 -0.349 RESID 9 (A): H 8.324 8.324 8.827 -0.503 RESID 10 (F): N 115.148 115.148 114.804 0.344 RESID 10 (F): HA 5.385 5.385 5.793 -0.408 RESID 10 (F): CA 55.893 55.893 53.941 1.952 RESID 10 (F): CB 41.944 41.944 40.815 1.129 RESID 10 (F): H 7.578 7.578 7.812 -0.234 RESID 11 (Q): N 123.516 123.516 123.534 -0.018 RESID 11 (Q): HA 4.454 4.454 4.549 -0.095 RESID 11 (Q): CA 55.308 55.308 54.153 1.155 RESID 11 (Q): CB 31.771 31.771 33.248 -1.477 RESID 11 (Q): H 8.653 8.653 9.028 -0.376 RESID 12 (F): N 126.845 126.845 127.387 -0.542 RESID 12 (F): HA 5.581 5.581 5.661 -0.080 RESID 12 (F): CA 56.319 56.319 55.177 1.142 RESID 12 (F): CB 42.317 42.317 40.996 1.321 RESID 12 (F): H 8.769 8.769 8.641 0.128 RESID 13 (T): N 122.078 122.078 124.174 -2.096 RESID 13 (T): HA 4.492 4.492 4.387 0.105 RESID 13 (T): CA 61.111 61.111 60.877 0.234 RESID 13 (T): CB 71.757 71.757 71.589 0.168 RESID 13 (T): H 8.724 8.724 9.158 -0.434 RESID 14 (V): N 125.702 125.702 127.639 -1.937 RESID 14 (V): HA 4.492 4.492 4.588 -0.096 RESID 14 (V): CA 60.898 60.898 60.735 0.163 RESID 14 (V): CB 32.521 32.521 32.888 -0.367 RESID 14 (V): H 8.573 8.573 8.407 0.166 RESID 15 (T): N 121.390 121.390 121.932 -0.542 RESID 15 (T): CA 58.895 58.895 58.753 0.142 RESID 15 (T): CB 68.453 68.453 69.659 -1.206 RESID 15 (T): H 8.888 8.888 8.923 -0.035 RESID 17 (D): N 111.883 111.883 116.516 -4.633 RESID 17 (D): HA 4.778 4.778 4.568 0.210 RESID 17 (D): CA 54.190 54.190 54.487 -0.297 RESID 17 (D): CB 41.727 41.727 41.088 0.639 RESID 17 (D): H 7.742 7.742 8.378 -0.636 RESID 18 (G): N 110.771 110.771 106.959 3.812 RESID 18 (G): CA 45.724 45.724 45.087 0.637 RESID 18 (G): H 7.461 7.461 7.995 -0.534 RESID 19 (I): N 115.499 115.499 116.371 -0.872 RESID 19 (I): HA 5.188 5.188 5.303 -0.115 RESID 19 (I): CA 57.857 57.857 59.346 -1.489 RESID 19 (I): CB 42.211 42.211 42.082 0.129 RESID 19 (I): H 8.631 8.631 8.197 0.434 RESID 20 (D): N 123.215 123.215 124.333 -1.118 RESID 20 (D): HA 5.447 5.447 5.122 0.325 RESID 20 (D): CA 53.072 53.072 53.158 -0.086 RESID 20 (D): CB 43.222 43.222 44.057 -0.835 RESID 20 (D): H 8.694 8.694 9.052 -0.358 RESID 21 (L): N 129.031 129.031 122.704 6.327 RESID 21 (L): HA 5.269 5.269 5.233 0.036 RESID 21 (L): CA 53.764 53.764 53.974 -0.210 RESID 21 (L): CB 45.139 45.139 44.442 0.697 RESID 21 (L): H 9.421 9.421 8.643 0.778 RESID 22 (R): N 124.860 124.860 124.510 0.350 RESID 22 (R): HA 5.385 5.385 4.824 0.561 RESID 22 (R): CA 54.403 54.403 54.940 -0.537 RESID 22 (R): CB 32.840 32.840 33.075 -0.235 RESID 22 (R): H 8.862 8.862 9.113 -0.251 RESID 23 (L): N 122.825 122.825 123.410 -0.585 RESID 23 (L): HA 5.269 5.269 5.300 -0.031 RESID 23 (L): CA 52.166 52.166 53.821 -1.655 RESID 23 (L): CB 45.454 45.454 45.452 0.002 RESID 23 (L): H 8.149 8.149 8.520 -0.371 RESID 24 (S): N 118.505 118.505 117.699 0.806 RESID 24 (S): HA 4.189 4.189 4.466 -0.277 RESID 24 (S): CA 57.331 57.331 57.510 -0.179 RESID 24 (S): CB 64.678 64.678 65.136 -0.458 RESID 24 (S): H 8.428 8.428 8.595 -0.167 RESID 25 (H): N 120.283 120.283 122.154 -1.871 RESID 25 (H): HA 4.493 4.493 4.277 0.216 RESID 25 (H): CA 59.993 59.993 59.881 0.112 RESID 25 (H): CB 29.806 29.806 29.656 0.150 RESID 25 (H): H 8.280 8.280 8.795 -0.515 RESID 26 (E): N 120.235 120.235 119.503 0.732 RESID 26 (E): HA 4.306 4.306 4.144 0.162 RESID 26 (E): CA 58.821 58.821 58.906 -0.085 RESID 26 (E): CB 28.794 28.794 29.345 -0.551 RESID 26 (E): H 8.605 8.605 8.738 -0.133 RESID 27 (A): N 123.290 123.290 122.418 0.872 RESID 27 (A): HA 4.030 4.030 4.126 -0.096 RESID 27 (A): CA 55.414 55.414 54.953 0.461 RESID 27 (A): CB 18.678 18.678 18.276 0.402 RESID 27 (A): H 7.939 7.939 7.731 0.208 RESID 28 (L): N 116.982 116.982 119.073 -2.091 RESID 28 (L): HA 3.974 3.974 3.990 -0.016 RESID 28 (L): CA 58.076 58.076 57.698 0.378 RESID 28 (L): CB 41.412 41.412 41.529 -0.117 RESID 28 (L): H 8.051 8.051 7.613 0.438 RESID 29 (R): N 119.663 119.663 119.639 0.024 RESID 29 (R): HA 3.968 3.968 3.991 -0.023 RESID 29 (R): CA 59.939 59.939 59.746 0.193 RESID 29 (R): CB 30.231 30.231 30.022 0.209 RESID 29 (R): H 8.185 8.185 7.666 0.519 RESID 30 (Q): N 116.955 116.955 118.267 -1.312 RESID 30 (Q): HA 4.039 4.039 4.166 -0.127 RESID 30 (Q): CA 58.875 58.875 58.457 0.418 RESID 30 (Q): CB 28.049 28.049 28.573 -0.524 RESID 30 (Q): H 8.097 8.097 7.721 0.376 RESID 31 (I): N 121.761 121.761 121.610 0.151 RESID 31 (I): HA 3.675 3.675 3.760 -0.085 RESID 31 (I): CA 65.204 65.204 65.274 -0.070 RESID 31 (I): CB 37.042 37.042 38.151 -1.109 RESID 31 (I): H 8.386 8.386 7.984 0.403 RESID 32 (Y): N 120.917 120.917 120.312 0.605 RESID 32 (Y): HA 4.128 4.128 4.096 0.032 RESID 32 (Y): CA 60.971 60.971 62.506 -1.535 RESID 32 (Y): CB 38.217 38.217 38.626 -0.409 RESID 32 (Y): H 8.330 8.330 8.416 -0.086 RESID 33 (L): N 117.824 117.824 118.663 -0.839 RESID 33 (L): HA 3.853 3.853 3.808 0.045 RESID 33 (L): CA 57.597 57.597 58.052 -0.455 RESID 33 (L): CB 41.731 41.731 41.709 0.022 RESID 33 (L): H 8.446 8.446 7.884 0.562 RESID 34 (S): N 114.939 114.939 115.134 -0.195 RESID 34 (S): HA 4.297 4.297 4.238 0.059 RESID 34 (S): CA 61.643 61.643 61.440 0.203 RESID 34 (S): CB 63.560 63.560 62.043 1.517 RESID 34 (S): H 8.002 8.002 8.590 -0.588 RESID 35 (G): N 110.407 110.407 110.440 -0.033 RESID 35 (G): CA 46.683 46.683 46.621 0.062 RESID 35 (G): H 8.354 8.354 8.097 0.257 RESID 36 (L): N 121.693 121.693 123.238 -1.545 RESID 36 (L): HA 4.013 4.013 3.851 0.162 RESID 36 (L): CA 57.118 57.118 57.295 -0.177 RESID 36 (L): CB 41.785 41.785 41.507 0.278 RESID 36 (L): H 8.198 8.198 7.954 0.244 RESID 37 (H): N 115.842 115.842 116.115 -0.273 RESID 37 (H): HA 4.564 4.564 4.371 0.193 RESID 37 (H): CA 56.339 56.339 59.489 -3.150 RESID 37 (H): CB 28.900 28.900 29.581 -0.681 RESID 37 (H): H 7.912 7.912 8.212 -0.300 RESID 38 (S): N 114.737 114.737 114.968 -0.231 RESID 38 (S): HA 4.342 4.342 4.222 0.120 RESID 38 (S): CA 59.833 59.833 61.369 -1.536 RESID 38 (S): CB 62.868 62.868 63.264 -0.396 RESID 38 (S): H 7.871 7.871 7.697 0.174 RESID 39 (W): N 122.888 122.888 120.724 2.164 RESID 39 (W): HA 4.492 4.492 4.414 0.078 RESID 39 (W): CA 57.916 57.916 58.567 -0.651 RESID 39 (W): CB 29.220 29.220 30.164 -0.944 RESID 39 (W): H 7.968 7.968 7.770 0.198 RESID 40 (K): N 120.822 120.822 116.859 3.963 RESID 40 (K): HA 4.270 4.270 3.862 0.408 RESID 40 (K): CA 56.213 56.213 56.710 -0.497 RESID 40 (K): CB 32.570 32.570 29.315 3.255 RESID 40 (K): H 7.775 7.775 7.462 0.313 RESID 41 (K): N 123.403 123.403 121.317 2.086 RESID 41 (K): HA 4.199 4.199 4.340 -0.141 RESID 41 (K): CA 56.905 56.905 56.919 -0.014 RESID 41 (K): CB 32.197 32.197 33.339 -1.142 RESID 41 (K): H 8.087 8.087 7.998 0.089 N HA C CA CB H RESID 3 (E): -0.658 0.161 ----- -2.039 0.326 -0.546 RESID 4 (A): 2.876 0.178 ----- -2.530 1.356 -0.093 RESID 5 (H): 1.647 0.363 ----- -4.853 -0.682 0.952 RESID 6 (Q): 4.546 0.143 ----- -2.188 0.646 0.852 RESID 7 (A): 4.829 0.107 ----- -2.139 -0.406 0.376 RESID 8 (V): 7.744 -0.478 ----- 0.950 -1.450 0.694 RESID 9 (A): 1.307 -0.223 ----- 0.784 -0.349 -0.503 RESID 10 (F): 0.344 -0.408 ----- 1.952 1.129 -0.234 RESID 11 (Q): -0.018 -0.095 ----- 1.155 -1.477 -0.376 RESID 12 (F): -0.542 -0.080 ----- 1.142 1.321 0.128 RESID 13 (T): -2.096 0.105 ----- 0.234 0.168 -0.434 RESID 14 (V): -1.937 -0.096 ----- 0.163 -0.367 0.166 RESID 15 (T): -0.542 ----- ----- 0.142 -1.206 -0.035 RESID 17 (D): -4.633 0.210 ----- -0.297 0.639 -0.636 RESID 18 (G): 3.812 ----- ----- 0.637 ----- -0.534 RESID 19 (I): -0.872 -0.115 ----- -1.489 0.129 0.434 RESID 20 (D): -1.118 0.325 ----- -0.086 -0.835 -0.358 RESID 21 (L): 6.327 0.036 ----- -0.210 0.697 0.778 RESID 22 (R): 0.350 0.561 ----- -0.537 -0.235 -0.251 RESID 23 (L): -0.585 -0.031 ----- -1.655 0.002 -0.371 RESID 24 (S): 0.806 -0.277 ----- -0.179 -0.458 -0.167 RESID 25 (H): -1.871 0.216 ----- 0.112 0.150 -0.515 RESID 26 (E): 0.732 0.162 ----- -0.085 -0.551 -0.133 RESID 27 (A): 0.872 -0.096 ----- 0.461 0.402 0.208 RESID 28 (L): -2.091 -0.016 ----- 0.378 -0.117 0.438 RESID 29 (R): 0.024 -0.023 ----- 0.193 0.209 0.519 RESID 30 (Q): -1.312 -0.127 ----- 0.418 -0.524 0.376 RESID 31 (I): 0.151 -0.085 ----- -0.070 -1.109 0.403 RESID 32 (Y): 0.605 0.032 ----- -1.535 -0.409 -0.086 RESID 33 (L): -0.839 0.045 ----- -0.455 0.022 0.562 RESID 34 (S): -0.195 0.059 ----- 0.203 1.517 -0.588 RESID 35 (G): -0.033 ----- ----- 0.062 ----- 0.257 RESID 36 (L): -1.545 0.162 ----- -0.177 0.278 0.244 RESID 37 (H): -0.273 0.193 ----- -3.150 -0.681 -0.300 RESID 38 (S): -0.231 0.120 ----- -1.536 -0.396 0.174 RESID 39 (W): 2.164 0.078 ----- -0.651 -0.944 0.198 RESID 40 (K): 3.963 0.408 ----- -0.497 3.255 0.313 RESID 41 (K): 2.086 -0.141 ----- -0.014 -1.142 0.089 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 39 Average Difference: -0.725 +/- 2.533 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 40 Average Difference: -0.009 +/- 0.298 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: 1.375 ppm Count: 39 Average Difference: 0.435 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 0.989 ppm Count: 37 Average Difference: 0.085 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 39 Average Difference: -0.054 +/- 0.433 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 124.888 2.472 RESID 2 (A): HA 4.329 4.329 4.528 -0.199 RESID 2 (A): CA 52.379 52.379 52.143 0.236 RESID 2 (A): CB 19.051 19.051 19.463 -0.412 RESID 2 (A): H 8.637 8.637 7.894 0.743 RESID 3 (E): N 121.660 121.660 118.458 3.202 RESID 3 (E): HA 4.217 4.217 3.950 0.267 RESID 3 (E): CA 56.479 56.479 57.015 -0.536 RESID 3 (E): CB 30.019 30.019 28.203 1.816 RESID 3 (E): H 8.421 8.421 8.834 -0.413 RESID 4 (A): N 125.777 125.777 121.458 4.319 RESID 4 (A): HA 4.262 4.262 4.591 -0.329 RESID 4 (A): CA 52.220 52.220 51.880 0.340 RESID 4 (A): CB 19.104 19.104 20.733 -1.629 RESID 4 (A): H 8.306 8.306 7.767 0.539 RESID 5 (H): N 118.168 118.168 120.967 -2.799 RESID 5 (H): HA 4.706 4.706 4.735 -0.029 RESID 5 (H): CA 54.669 54.669 56.663 -1.994 RESID 5 (H): CB 28.847 28.847 31.603 -2.756 RESID 5 (H): H 8.431 8.431 8.497 -0.066 RESID 6 (Q): N 122.323 122.323 125.518 -3.195 RESID 6 (Q): HA 4.339 4.339 4.486 -0.147 RESID 6 (Q): CA 55.734 55.734 55.618 0.116 RESID 6 (Q): CB 29.593 29.593 28.715 0.878 RESID 6 (Q): H 8.337 8.337 8.231 0.106 RESID 7 (A): N 126.205 126.205 126.051 0.154 RESID 7 (A): HA 4.349 4.349 4.463 -0.114 RESID 7 (A): CA 52.060 52.060 51.931 0.129 RESID 7 (A): CB 19.264 19.264 20.227 -0.963 RESID 7 (A): H 8.374 8.374 8.152 0.222 RESID 8 (V): N 121.228 121.228 120.319 0.909 RESID 8 (V): HA 3.965 3.965 4.383 -0.418 RESID 8 (V): CA 62.176 62.176 61.586 0.590 RESID 8 (V): CB 32.308 32.308 34.585 -2.277 RESID 8 (V): H 8.200 8.200 8.370 -0.170 RESID 9 (A): N 128.767 128.767 130.813 -2.046 RESID 9 (A): HA 4.412 4.412 4.259 0.153 RESID 9 (A): CA 53.338 53.338 54.087 -0.749 RESID 9 (A): CB 20.225 20.225 19.638 0.587 RESID 9 (A): H 8.324 8.324 8.644 -0.320 RESID 10 (F): N 115.148 115.148 118.048 -2.900 RESID 10 (F): HA 5.385 5.385 5.570 -0.185 RESID 10 (F): CA 55.893 55.893 55.368 0.525 RESID 10 (F): CB 41.944 41.944 41.574 0.370 RESID 10 (F): H 7.578 7.578 7.731 -0.153 RESID 11 (Q): N 123.516 123.516 127.102 -3.586 RESID 11 (Q): HA 4.454 4.454 4.513 -0.059 RESID 11 (Q): CA 55.308 55.308 53.929 1.379 RESID 11 (Q): CB 31.771 31.771 33.339 -1.568 RESID 11 (Q): H 8.653 8.653 9.474 -0.821 RESID 12 (F): N 126.845 126.845 127.263 -0.418 RESID 12 (F): HA 5.581 5.581 5.796 -0.215 RESID 12 (F): CA 56.319 56.319 54.947 1.372 RESID 12 (F): CB 42.317 42.317 41.300 1.017 RESID 12 (F): H 8.769 8.769 8.570 0.199 RESID 13 (T): N 122.078 122.078 123.909 -1.831 RESID 13 (T): HA 4.492 4.492 4.380 0.112 RESID 13 (T): CA 61.111 61.111 60.995 0.116 RESID 13 (T): CB 71.757 71.757 71.839 -0.082 RESID 13 (T): H 8.724 8.724 9.232 -0.508 RESID 14 (V): N 125.702 125.702 127.259 -1.557 RESID 14 (V): HA 4.492 4.492 4.599 -0.107 RESID 14 (V): CA 60.898 60.898 60.674 0.224 RESID 14 (V): CB 32.521 32.521 32.862 -0.341 RESID 14 (V): H 8.573 8.573 8.443 0.130 RESID 15 (T): N 121.390 121.390 122.416 -1.026 RESID 15 (T): CA 58.895 58.895 58.813 0.082 RESID 15 (T): CB 68.453 68.453 69.136 -0.683 RESID 15 (T): H 8.888 8.888 8.869 0.019 RESID 17 (D): N 111.883 111.883 114.859 -2.976 RESID 17 (D): HA 4.778 4.778 4.617 0.161 RESID 17 (D): CA 54.190 54.190 53.851 0.339 RESID 17 (D): CB 41.727 41.727 41.035 0.692 RESID 17 (D): H 7.742 7.742 8.376 -0.634 RESID 18 (G): N 110.771 110.771 107.921 2.850 RESID 18 (G): CA 45.724 45.724 44.967 0.757 RESID 18 (G): H 7.461 7.461 7.827 -0.366 RESID 19 (I): N 115.499 115.499 116.508 -1.009 RESID 19 (I): HA 5.188 5.188 5.288 -0.100 RESID 19 (I): CA 57.857 57.857 59.380 -1.523 RESID 19 (I): CB 42.211 42.211 42.030 0.181 RESID 19 (I): H 8.631 8.631 8.235 0.396 RESID 20 (D): N 123.215 123.215 124.409 -1.194 RESID 20 (D): HA 5.447 5.447 5.156 0.291 RESID 20 (D): CA 53.072 53.072 53.300 -0.228 RESID 20 (D): CB 43.222 43.222 44.377 -1.155 RESID 20 (D): H 8.694 8.694 9.071 -0.377 RESID 21 (L): N 129.031 129.031 122.631 6.400 RESID 21 (L): HA 5.269 5.269 5.515 -0.246 RESID 21 (L): CA 53.764 53.764 54.029 -0.265 RESID 21 (L): CB 45.139 45.139 44.590 0.549 RESID 21 (L): H 9.421 9.421 8.683 0.738 RESID 22 (R): N 124.860 124.860 124.277 0.583 RESID 22 (R): HA 5.385 5.385 4.865 0.520 RESID 22 (R): CA 54.403 54.403 54.921 -0.518 RESID 22 (R): CB 32.840 32.840 33.377 -0.537 RESID 22 (R): H 8.862 8.862 9.352 -0.490 RESID 23 (L): N 122.825 122.825 123.623 -0.798 RESID 23 (L): HA 5.269 5.269 5.255 0.014 RESID 23 (L): CA 52.166 52.166 53.728 -1.562 RESID 23 (L): CB 45.454 45.454 45.172 0.282 RESID 23 (L): H 8.149 8.149 8.526 -0.377 RESID 24 (S): N 118.505 118.505 118.229 0.276 RESID 24 (S): HA 4.189 4.189 4.417 -0.228 RESID 24 (S): CA 57.331 57.331 57.845 -0.514 RESID 24 (S): CB 64.678 64.678 65.141 -0.463 RESID 24 (S): H 8.428 8.428 8.467 -0.039 RESID 25 (H): N 120.283 120.283 122.436 -2.153 RESID 25 (H): HA 4.493 4.493 4.283 0.210 RESID 25 (H): CA 59.993 59.993 60.058 -0.065 RESID 25 (H): CB 29.806 29.806 29.767 0.039 RESID 25 (H): H 8.280 8.280 8.823 -0.543 RESID 26 (E): N 120.235 120.235 119.900 0.335 RESID 26 (E): HA 4.306 4.306 4.085 0.221 RESID 26 (E): CA 58.821 58.821 58.734 0.087 RESID 26 (E): CB 28.794 28.794 29.524 -0.730 RESID 26 (E): H 8.605 8.605 8.031 0.574 RESID 27 (A): N 123.290 123.290 121.943 1.347 RESID 27 (A): HA 4.030 4.030 4.117 -0.087 RESID 27 (A): CA 55.414 55.414 55.033 0.381 RESID 27 (A): CB 18.678 18.678 18.440 0.238 RESID 27 (A): H 7.939 7.939 7.564 0.375 RESID 28 (L): N 116.982 116.982 118.363 -1.381 RESID 28 (L): HA 3.974 3.974 3.962 0.012 RESID 28 (L): CA 58.076 58.076 57.712 0.364 RESID 28 (L): CB 41.412 41.412 41.622 -0.210 RESID 28 (L): H 8.051 8.051 7.499 0.552 RESID 29 (R): N 119.663 119.663 119.245 0.418 RESID 29 (R): HA 3.968 3.968 4.041 -0.073 RESID 29 (R): CA 59.939 59.939 60.042 -0.103 RESID 29 (R): CB 30.231 30.231 29.995 0.236 RESID 29 (R): H 8.185 8.185 7.722 0.463 RESID 30 (Q): N 116.955 116.955 119.015 -2.060 RESID 30 (Q): HA 4.039 4.039 4.125 -0.086 RESID 30 (Q): CA 58.875 58.875 58.848 0.027 RESID 30 (Q): CB 28.049 28.049 28.753 -0.704 RESID 30 (Q): H 8.097 8.097 7.946 0.151 RESID 31 (I): N 121.761 121.761 120.994 0.767 RESID 31 (I): HA 3.675 3.675 3.674 0.001 RESID 31 (I): CA 65.204 65.204 65.260 -0.056 RESID 31 (I): CB 37.042 37.042 37.980 -0.938 RESID 31 (I): H 8.386 8.386 7.658 0.728 RESID 32 (Y): N 120.917 120.917 120.448 0.469 RESID 32 (Y): HA 4.128 4.128 4.123 0.005 RESID 32 (Y): CA 60.971 60.971 62.053 -1.082 RESID 32 (Y): CB 38.217 38.217 38.522 -0.305 RESID 32 (Y): H 8.330 8.330 8.072 0.258 RESID 33 (L): N 117.824 117.824 118.554 -0.730 RESID 33 (L): HA 3.853 3.853 3.689 0.164 RESID 33 (L): CA 57.597 57.597 57.810 -0.214 RESID 33 (L): CB 41.731 41.731 41.593 0.138 RESID 33 (L): H 8.446 8.446 7.803 0.643 RESID 34 (S): N 114.939 114.939 114.287 0.652 RESID 34 (S): HA 4.297 4.297 4.145 0.152 RESID 34 (S): CA 61.643 61.643 61.711 -0.068 RESID 34 (S): CB 63.560 63.560 62.834 0.726 RESID 34 (S): H 8.002 8.002 8.487 -0.485 RESID 35 (G): N 110.407 110.407 109.432 0.975 RESID 35 (G): CA 46.683 46.683 46.900 -0.217 RESID 35 (G): H 8.354 8.354 8.015 0.339 RESID 36 (L): N 121.693 121.693 122.523 -0.830 RESID 36 (L): HA 4.013 4.013 3.771 0.242 RESID 36 (L): CA 57.118 57.118 57.857 -0.739 RESID 36 (L): CB 41.785 41.785 41.713 0.072 RESID 36 (L): H 8.198 8.198 7.816 0.382 RESID 37 (H): N 115.842 115.842 116.053 -0.211 RESID 37 (H): HA 4.564 4.564 4.327 0.237 RESID 37 (H): CA 56.339 56.339 59.153 -2.814 RESID 37 (H): CB 28.900 28.900 29.769 -0.869 RESID 37 (H): H 7.912 7.912 7.896 0.016 RESID 38 (S): N 114.737 114.737 113.818 0.919 RESID 38 (S): HA 4.342 4.342 4.304 0.038 RESID 38 (S): CA 59.833 59.833 61.351 -1.518 RESID 38 (S): CB 62.868 62.868 63.438 -0.570 RESID 38 (S): H 7.871 7.871 7.572 0.299 RESID 39 (W): N 122.888 122.888 121.886 1.002 RESID 39 (W): HA 4.492 4.492 4.430 0.062 RESID 39 (W): CA 57.916 57.916 57.968 -0.052 RESID 39 (W): CB 29.220 29.220 30.469 -1.249 RESID 39 (W): H 7.968 7.968 7.760 0.208 RESID 40 (K): N 120.822 120.822 118.541 2.281 RESID 40 (K): HA 4.270 4.270 4.186 0.084 RESID 40 (K): CA 56.213 56.213 56.004 0.209 RESID 40 (K): CB 32.570 32.570 33.079 -0.509 RESID 40 (K): H 7.775 7.775 7.390 0.385 RESID 41 (K): N 123.403 123.403 122.295 1.108 RESID 41 (K): HA 4.199 4.199 4.283 -0.084 RESID 41 (K): CA 56.905 56.905 55.968 0.937 RESID 41 (K): CB 32.197 32.197 33.332 -1.135 RESID 41 (K): H 8.087 8.087 8.254 -0.167 N HA C CA CB H RESID 3 (E): 3.202 0.267 ----- -0.536 1.816 -0.413 RESID 4 (A): 4.319 -0.329 ----- 0.340 -1.629 0.539 RESID 5 (H): -2.799 -0.029 ----- -1.994 -2.756 -0.066 RESID 6 (Q): -3.195 -0.147 ----- 0.116 0.878 0.106 RESID 7 (A): 0.154 -0.114 ----- 0.129 -0.963 0.222 RESID 8 (V): 0.909 -0.418 ----- 0.590 -2.277 -0.170 RESID 9 (A): -2.046 0.153 ----- -0.749 0.587 -0.320 RESID 10 (F): -2.900 -0.185 ----- 0.525 0.370 -0.153 RESID 11 (Q): -3.586 -0.059 ----- 1.379 -1.568 -0.821 RESID 12 (F): -0.418 -0.215 ----- 1.372 1.017 0.199 RESID 13 (T): -1.831 0.112 ----- 0.116 -0.082 -0.508 RESID 14 (V): -1.557 -0.107 ----- 0.224 -0.341 0.130 RESID 15 (T): -1.026 ----- ----- 0.082 -0.683 0.019 RESID 17 (D): -2.976 0.161 ----- 0.339 0.692 -0.634 RESID 18 (G): 2.850 ----- ----- 0.757 ----- -0.366 RESID 19 (I): -1.009 -0.100 ----- -1.523 0.181 0.396 RESID 20 (D): -1.194 0.291 ----- -0.228 -1.155 -0.377 RESID 21 (L): 6.400 -0.246 ----- -0.265 0.549 0.738 RESID 22 (R): 0.583 0.520 ----- -0.518 -0.537 -0.490 RESID 23 (L): -0.798 0.014 ----- -1.562 0.282 -0.377 RESID 24 (S): 0.276 -0.228 ----- -0.514 -0.463 -0.039 RESID 25 (H): -2.153 0.210 ----- -0.065 0.039 -0.543 RESID 26 (E): 0.335 0.221 ----- 0.087 -0.730 0.574 RESID 27 (A): 1.347 -0.087 ----- 0.381 0.238 0.375 RESID 28 (L): -1.381 0.012 ----- 0.364 -0.210 0.552 RESID 29 (R): 0.418 -0.073 ----- -0.103 0.236 0.463 RESID 30 (Q): -2.060 -0.086 ----- 0.027 -0.704 0.151 RESID 31 (I): 0.767 0.001 ----- -0.056 -0.938 0.728 RESID 32 (Y): 0.469 0.005 ----- -1.082 -0.305 0.258 RESID 33 (L): -0.730 0.164 ----- -0.214 0.138 0.643 RESID 34 (S): 0.652 0.152 ----- -0.068 0.726 -0.485 RESID 35 (G): 0.975 ----- ----- -0.217 ----- 0.339 RESID 36 (L): -0.830 0.242 ----- -0.739 0.072 0.382 RESID 37 (H): -0.211 0.237 ----- -2.814 -0.869 0.016 RESID 38 (S): 0.919 0.038 ----- -1.518 -0.570 0.299 RESID 39 (W): 1.002 0.062 ----- -0.052 -1.249 0.208 RESID 40 (K): 2.281 0.084 ----- 0.209 -0.509 0.385 RESID 41 (K): 1.108 -0.084 ----- 0.937 -1.135 -0.167 DATA CS_STAT_INFO N RMS: 2.103 ppm Count: 39 Average Difference: 0.032 +/- 2.130 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 40 Average Difference: 0.010 +/- 0.278 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: 0.860 ppm Count: 39 Average Difference: 0.169 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 37 Average Difference: 0.331 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 39 Average Difference: -0.065 +/- 0.427 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 125.984 1.376 RESID 2 (A): HA 4.329 4.329 4.503 -0.174 RESID 2 (A): CA 52.379 52.379 51.939 0.440 RESID 2 (A): CB 19.051 19.051 19.657 -0.606 RESID 2 (A): H 8.637 8.637 8.335 0.302 RESID 3 (E): N 121.660 121.660 120.692 0.968 RESID 3 (E): HA 4.217 4.217 4.410 -0.193 RESID 3 (E): CA 56.479 56.479 55.564 0.915 RESID 3 (E): CB 30.019 30.019 31.509 -1.490 RESID 3 (E): H 8.421 8.421 8.681 -0.260 RESID 4 (A): N 125.777 125.777 127.294 -1.517 RESID 4 (A): HA 4.262 4.262 4.269 -0.007 RESID 4 (A): CA 52.220 52.220 52.160 0.060 RESID 4 (A): CB 19.104 19.104 19.815 -0.711 RESID 4 (A): H 8.306 8.306 8.325 -0.019 RESID 5 (H): N 118.168 118.168 118.989 -0.821 RESID 5 (H): HA 4.706 4.706 4.832 -0.126 RESID 5 (H): CA 54.669 54.669 55.619 -0.950 RESID 5 (H): CB 28.847 28.847 31.748 -2.901 RESID 5 (H): H 8.431 8.431 8.529 -0.098 RESID 6 (Q): N 122.323 122.323 122.595 -0.272 RESID 6 (Q): HA 4.339 4.339 4.234 0.105 RESID 6 (Q): CA 55.734 55.734 56.922 -1.188 RESID 6 (Q): CB 29.593 29.593 29.298 0.295 RESID 6 (Q): H 8.337 8.337 8.768 -0.431 RESID 7 (A): N 126.205 126.205 122.257 3.948 RESID 7 (A): HA 4.349 4.349 4.340 0.009 RESID 7 (A): CA 52.060 52.060 52.203 -0.143 RESID 7 (A): CB 19.264 19.264 19.642 -0.378 RESID 7 (A): H 8.374 8.374 7.997 0.377 RESID 8 (V): N 121.228 121.228 120.204 1.024 RESID 8 (V): HA 3.965 3.965 4.227 -0.262 RESID 8 (V): CA 62.176 62.176 62.189 -0.013 RESID 8 (V): CB 32.308 32.308 34.300 -1.992 RESID 8 (V): H 8.200 8.200 8.187 0.013 RESID 9 (A): N 128.767 128.767 129.424 -0.657 RESID 9 (A): HA 4.412 4.412 4.564 -0.152 RESID 9 (A): CA 53.338 53.338 52.494 0.844 RESID 9 (A): CB 20.225 20.225 19.893 0.332 RESID 9 (A): H 8.324 8.324 8.437 -0.113 RESID 10 (F): N 115.148 115.148 115.630 -0.482 RESID 10 (F): HA 5.385 5.385 5.748 -0.363 RESID 10 (F): CA 55.893 55.893 53.989 1.904 RESID 10 (F): CB 41.944 41.944 40.184 1.760 RESID 10 (F): H 7.578 7.578 7.739 -0.161 RESID 11 (Q): N 123.516 123.516 121.510 2.006 RESID 11 (Q): HA 4.454 4.454 4.853 -0.399 RESID 11 (Q): CA 55.308 55.308 54.719 0.589 RESID 11 (Q): CB 31.771 31.771 33.255 -1.484 RESID 11 (Q): H 8.653 8.653 9.090 -0.437 RESID 12 (F): N 126.845 126.845 126.374 0.471 RESID 12 (F): HA 5.581 5.581 5.753 -0.172 RESID 12 (F): CA 56.319 56.319 55.293 1.026 RESID 12 (F): CB 42.317 42.317 41.274 1.043 RESID 12 (F): H 8.769 8.769 8.810 -0.041 RESID 13 (T): N 122.078 122.078 124.215 -2.137 RESID 13 (T): HA 4.492 4.492 4.333 0.159 RESID 13 (T): CA 61.111 61.111 61.107 0.004 RESID 13 (T): CB 71.757 71.757 71.434 0.323 RESID 13 (T): H 8.724 8.724 9.142 -0.418 RESID 14 (V): N 125.702 125.702 127.296 -1.594 RESID 14 (V): HA 4.492 4.492 4.623 -0.131 RESID 14 (V): CA 60.898 60.898 60.053 0.845 RESID 14 (V): CB 32.521 32.521 32.735 -0.214 RESID 14 (V): H 8.573 8.573 8.431 0.142 RESID 15 (T): N 121.390 121.390 122.888 -1.498 RESID 15 (T): CA 58.895 58.895 58.565 0.330 RESID 15 (T): CB 68.453 68.453 69.590 -1.137 RESID 15 (T): H 8.888 8.888 8.825 0.063 RESID 17 (D): N 111.883 111.883 116.831 -4.948 RESID 17 (D): HA 4.778 4.778 4.595 0.183 RESID 17 (D): CA 54.190 54.190 54.437 -0.247 RESID 17 (D): CB 41.727 41.727 41.104 0.623 RESID 17 (D): H 7.742 7.742 8.430 -0.688 RESID 18 (G): N 110.771 110.771 107.092 3.679 RESID 18 (G): CA 45.724 45.724 45.076 0.648 RESID 18 (G): H 7.461 7.461 7.889 -0.428 RESID 19 (I): N 115.499 115.499 116.868 -1.369 RESID 19 (I): HA 5.188 5.188 5.311 -0.123 RESID 19 (I): CA 57.857 57.857 59.224 -1.367 RESID 19 (I): CB 42.211 42.211 42.273 -0.062 RESID 19 (I): H 8.631 8.631 8.230 0.401 RESID 20 (D): N 123.215 123.215 123.314 -0.099 RESID 20 (D): HA 5.447 5.447 5.079 0.368 RESID 20 (D): CA 53.072 53.072 52.671 0.401 RESID 20 (D): CB 43.222 43.222 44.346 -1.124 RESID 20 (D): H 8.694 8.694 8.940 -0.246 RESID 21 (L): N 129.031 129.031 123.804 5.227 RESID 21 (L): HA 5.269 5.269 5.251 0.018 RESID 21 (L): CA 53.764 53.764 53.866 -0.102 RESID 21 (L): CB 45.139 45.139 44.461 0.678 RESID 21 (L): H 9.421 9.421 8.616 0.805 RESID 22 (R): N 124.860 124.860 124.204 0.656 RESID 22 (R): HA 5.385 5.385 4.748 0.637 RESID 22 (R): CA 54.403 54.403 54.961 -0.558 RESID 22 (R): CB 32.840 32.840 33.072 -0.231 RESID 22 (R): H 8.862 8.862 9.184 -0.322 RESID 23 (L): N 122.825 122.825 124.009 -1.184 RESID 23 (L): HA 5.269 5.269 5.189 0.080 RESID 23 (L): CA 52.166 52.166 53.324 -1.157 RESID 23 (L): CB 45.454 45.454 45.183 0.271 RESID 23 (L): H 8.149 8.149 8.565 -0.416 RESID 24 (S): N 118.505 118.505 118.326 0.179 RESID 24 (S): HA 4.189 4.189 4.491 -0.302 RESID 24 (S): CA 57.331 57.331 57.202 0.129 RESID 24 (S): CB 64.678 64.678 65.525 -0.847 RESID 24 (S): H 8.428 8.428 8.471 -0.043 RESID 25 (H): N 120.283 120.283 122.900 -2.617 RESID 25 (H): HA 4.493 4.493 4.308 0.185 RESID 25 (H): CA 59.993 59.993 59.840 0.153 RESID 25 (H): CB 29.806 29.806 29.704 0.102 RESID 25 (H): H 8.280 8.280 8.738 -0.458 RESID 26 (E): N 120.235 120.235 119.662 0.573 RESID 26 (E): HA 4.306 4.306 4.109 0.197 RESID 26 (E): CA 58.821 58.821 58.898 -0.077 RESID 26 (E): CB 28.794 28.794 29.294 -0.500 RESID 26 (E): H 8.605 8.605 8.709 -0.104 RESID 27 (A): N 123.290 123.290 122.231 1.059 RESID 27 (A): HA 4.030 4.030 4.010 0.020 RESID 27 (A): CA 55.414 55.414 54.931 0.483 RESID 27 (A): CB 18.678 18.678 18.340 0.338 RESID 27 (A): H 7.939 7.939 7.887 0.052 RESID 28 (L): N 116.982 116.982 118.949 -1.967 RESID 28 (L): HA 3.974 3.974 4.001 -0.027 RESID 28 (L): CA 58.076 58.076 57.586 0.490 RESID 28 (L): CB 41.412 41.412 41.585 -0.173 RESID 28 (L): H 8.051 8.051 7.527 0.524 RESID 29 (R): N 119.663 119.663 119.723 -0.060 RESID 29 (R): HA 3.968 3.968 3.979 -0.011 RESID 29 (R): CA 59.939 59.939 59.843 0.096 RESID 29 (R): CB 30.231 30.231 30.041 0.190 RESID 29 (R): H 8.185 8.185 7.790 0.395 RESID 30 (Q): N 116.955 116.955 118.670 -1.715 RESID 30 (Q): HA 4.039 4.039 4.090 -0.051 RESID 30 (Q): CA 58.875 58.875 58.999 -0.124 RESID 30 (Q): CB 28.049 28.049 28.698 -0.648 RESID 30 (Q): H 8.097 8.097 7.763 0.334 RESID 31 (I): N 121.761 121.761 120.736 1.025 RESID 31 (I): HA 3.675 3.675 3.759 -0.084 RESID 31 (I): CA 65.204 65.204 64.649 0.555 RESID 31 (I): CB 37.042 37.042 37.411 -0.369 RESID 31 (I): H 8.386 8.386 7.719 0.667 RESID 32 (Y): N 120.917 120.917 121.023 -0.106 RESID 32 (Y): HA 4.128 4.128 4.162 -0.034 RESID 32 (Y): CA 60.971 60.971 62.354 -1.383 RESID 32 (Y): CB 38.217 38.217 38.412 -0.195 RESID 32 (Y): H 8.330 8.330 8.198 0.132 RESID 33 (L): N 117.824 117.824 118.867 -1.043 RESID 33 (L): HA 3.853 3.853 3.654 0.199 RESID 33 (L): CA 57.597 57.597 58.049 -0.452 RESID 33 (L): CB 41.731 41.731 41.688 0.043 RESID 33 (L): H 8.446 8.446 7.834 0.612 RESID 34 (S): N 114.939 114.939 114.929 0.010 RESID 34 (S): HA 4.297 4.297 4.209 0.088 RESID 34 (S): CA 61.643 61.643 62.077 -0.434 RESID 34 (S): CB 63.560 63.560 62.987 0.573 RESID 34 (S): H 8.002 8.002 8.713 -0.711 RESID 35 (G): N 110.407 110.407 110.249 0.158 RESID 35 (G): CA 46.683 46.683 46.621 0.062 RESID 35 (G): H 8.354 8.354 8.060 0.294 RESID 36 (L): N 121.693 121.693 121.275 0.418 RESID 36 (L): HA 4.013 4.013 3.972 0.041 RESID 36 (L): CA 57.118 57.118 57.130 -0.012 RESID 36 (L): CB 41.785 41.785 41.767 0.018 RESID 36 (L): H 8.198 8.198 7.815 0.383 RESID 37 (H): N 115.842 115.842 117.213 -1.371 RESID 37 (H): HA 4.564 4.564 4.488 0.076 RESID 37 (H): CA 56.339 56.339 59.647 -3.308 RESID 37 (H): CB 28.900 28.900 29.382 -0.482 RESID 37 (H): H 7.912 7.912 8.377 -0.465 RESID 38 (S): N 114.737 114.737 115.431 -0.694 RESID 38 (S): HA 4.342 4.342 4.433 -0.091 RESID 38 (S): CA 59.833 59.833 60.413 -0.580 RESID 38 (S): CB 62.868 62.868 62.231 0.637 RESID 38 (S): H 7.871 7.871 7.922 -0.051 RESID 39 (W): N 122.888 122.888 120.827 2.061 RESID 39 (W): HA 4.492 4.492 4.572 -0.080 RESID 39 (W): CA 57.916 57.916 58.965 -1.049 RESID 39 (W): CB 29.220 29.220 30.073 -0.853 RESID 39 (W): H 7.968 7.968 7.450 0.518 RESID 40 (K): N 120.822 120.822 118.813 2.009 RESID 40 (K): HA 4.270 4.270 4.653 -0.383 RESID 40 (K): CA 56.213 56.213 55.273 0.940 RESID 40 (K): CB 32.570 32.570 34.288 -1.718 RESID 40 (K): H 7.775 7.775 7.735 0.040 RESID 41 (K): N 123.403 123.403 121.462 1.941 RESID 41 (K): HA 4.199 4.199 4.482 -0.283 RESID 41 (K): CA 56.905 56.905 56.092 0.813 RESID 41 (K): CB 32.197 32.197 33.403 -1.206 RESID 41 (K): H 8.087 8.087 8.475 -0.388 N HA C CA CB H RESID 3 (E): 0.968 -0.193 ----- 0.915 -1.490 -0.260 RESID 4 (A): -1.517 -0.007 ----- 0.060 -0.711 -0.019 RESID 5 (H): -0.821 -0.126 ----- -0.950 -2.901 -0.098 RESID 6 (Q): -0.272 0.105 ----- -1.188 0.295 -0.431 RESID 7 (A): 3.948 0.009 ----- -0.143 -0.378 0.377 RESID 8 (V): 1.024 -0.262 ----- -0.013 -1.992 0.013 RESID 9 (A): -0.657 -0.152 ----- 0.844 0.332 -0.113 RESID 10 (F): -0.482 -0.363 ----- 1.904 1.760 -0.161 RESID 11 (Q): 2.006 -0.399 ----- 0.589 -1.484 -0.437 RESID 12 (F): 0.471 -0.172 ----- 1.026 1.043 -0.041 RESID 13 (T): -2.137 0.159 ----- 0.004 0.323 -0.418 RESID 14 (V): -1.594 -0.131 ----- 0.845 -0.214 0.142 RESID 15 (T): -1.498 ----- ----- 0.330 -1.137 0.063 RESID 17 (D): -4.948 0.183 ----- -0.247 0.623 -0.688 RESID 18 (G): 3.679 ----- ----- 0.648 ----- -0.428 RESID 19 (I): -1.369 -0.123 ----- -1.367 -0.062 0.401 RESID 20 (D): -0.099 0.368 ----- 0.401 -1.124 -0.246 RESID 21 (L): 5.227 0.018 ----- -0.102 0.678 0.805 RESID 22 (R): 0.656 0.637 ----- -0.558 -0.231 -0.322 RESID 23 (L): -1.184 0.080 ----- -1.157 0.271 -0.416 RESID 24 (S): 0.179 -0.302 ----- 0.129 -0.847 -0.043 RESID 25 (H): -2.617 0.185 ----- 0.153 0.102 -0.458 RESID 26 (E): 0.573 0.197 ----- -0.077 -0.500 -0.104 RESID 27 (A): 1.059 0.020 ----- 0.483 0.338 0.052 RESID 28 (L): -1.967 -0.027 ----- 0.490 -0.173 0.524 RESID 29 (R): -0.060 -0.011 ----- 0.096 0.190 0.395 RESID 30 (Q): -1.715 -0.051 ----- -0.124 -0.648 0.334 RESID 31 (I): 1.025 -0.084 ----- 0.555 -0.369 0.667 RESID 32 (Y): -0.106 -0.034 ----- -1.383 -0.195 0.132 RESID 33 (L): -1.043 0.199 ----- -0.452 0.043 0.612 RESID 34 (S): 0.010 0.088 ----- -0.434 0.573 -0.711 RESID 35 (G): 0.158 ----- ----- 0.062 ----- 0.294 RESID 36 (L): 0.418 0.041 ----- -0.012 0.018 0.383 RESID 37 (H): -1.371 0.076 ----- -3.308 -0.482 -0.465 RESID 38 (S): -0.694 -0.091 ----- -0.580 0.637 -0.051 RESID 39 (W): 2.061 -0.080 ----- -1.049 -0.853 0.518 RESID 40 (K): 2.009 -0.383 ----- 0.940 -1.718 0.040 RESID 41 (K): 1.941 -0.283 ----- 0.813 -1.206 -0.388 DATA CS_STAT_INFO N RMS: 1.879 ppm Count: 39 Average Difference: -0.068 +/- 1.903 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 40 Average Difference: 0.045 +/- 0.286 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: 0.894 ppm Count: 39 Average Difference: 0.036 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 37 Average Difference: 0.327 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 39 Average Difference: 0.006 +/- 0.388 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 124.109 3.251 RESID 2 (A): HA 4.329 4.329 4.242 0.087 RESID 2 (A): CA 52.379 52.379 52.913 -0.534 RESID 2 (A): CB 19.051 19.051 18.980 0.071 RESID 2 (A): H 8.637 8.637 7.951 0.686 RESID 3 (E): N 121.660 121.660 118.669 2.991 RESID 3 (E): HA 4.217 4.217 4.019 0.198 RESID 3 (E): CA 56.479 56.479 56.255 0.224 RESID 3 (E): CB 30.019 30.019 29.621 0.398 RESID 3 (E): H 8.421 8.421 8.113 0.308 RESID 4 (A): N 125.777 125.777 127.828 -2.051 RESID 4 (A): HA 4.262 4.262 4.315 -0.053 RESID 4 (A): CA 52.220 52.220 51.326 0.894 RESID 4 (A): CB 19.104 19.104 21.319 -2.215 RESID 4 (A): H 8.306 8.306 7.883 0.423 RESID 5 (H): N 118.168 118.168 119.185 -1.017 RESID 5 (H): HA 4.706 4.706 4.866 -0.160 RESID 5 (H): CA 54.669 54.669 55.917 -1.248 RESID 5 (H): CB 28.847 28.847 30.683 -1.836 RESID 5 (H): H 8.431 8.431 8.535 -0.104 RESID 6 (Q): N 122.323 122.323 119.980 2.343 RESID 6 (Q): HA 4.339 4.339 4.041 0.298 RESID 6 (Q): CA 55.734 55.734 56.353 -0.619 RESID 6 (Q): CB 29.593 29.593 28.927 0.666 RESID 6 (Q): H 8.337 8.337 8.646 -0.309 RESID 7 (A): N 126.205 126.205 122.485 3.720 RESID 7 (A): HA 4.349 4.349 4.660 -0.311 RESID 7 (A): CA 52.060 52.060 51.858 0.202 RESID 7 (A): CB 19.264 19.264 20.703 -1.439 RESID 7 (A): H 8.374 8.374 8.216 0.158 RESID 8 (V): N 121.228 121.228 121.116 0.112 RESID 8 (V): HA 3.965 3.965 4.270 -0.305 RESID 8 (V): CA 62.176 62.176 61.322 0.854 RESID 8 (V): CB 32.308 32.308 34.933 -2.625 RESID 8 (V): H 8.200 8.200 8.410 -0.210 RESID 9 (A): N 128.767 128.767 128.922 -0.155 RESID 9 (A): HA 4.412 4.412 4.115 0.297 RESID 9 (A): CA 53.338 53.338 53.414 -0.076 RESID 9 (A): CB 20.225 20.225 19.069 1.156 RESID 9 (A): H 8.324 8.324 8.417 -0.093 RESID 10 (F): N 115.148 115.148 112.141 3.007 RESID 10 (F): HA 5.385 5.385 5.753 -0.367 RESID 10 (F): CA 55.893 55.893 53.487 2.406 RESID 10 (F): CB 41.944 41.944 40.966 0.978 RESID 10 (F): H 7.578 7.578 7.681 -0.103 RESID 11 (Q): N 123.516 123.516 121.056 2.460 RESID 11 (Q): HA 4.454 4.454 4.848 -0.394 RESID 11 (Q): CA 55.308 55.308 54.640 0.668 RESID 11 (Q): CB 31.771 31.771 33.076 -1.305 RESID 11 (Q): H 8.653 8.653 9.201 -0.548 RESID 12 (F): N 126.845 126.845 127.014 -0.169 RESID 12 (F): HA 5.581 5.581 5.685 -0.104 RESID 12 (F): CA 56.319 56.319 55.291 1.028 RESID 12 (F): CB 42.317 42.317 41.486 0.831 RESID 12 (F): H 8.769 8.769 8.806 -0.037 RESID 13 (T): N 122.078 122.078 124.053 -1.975 RESID 13 (T): HA 4.492 4.492 4.370 0.122 RESID 13 (T): CA 61.111 61.111 61.443 -0.332 RESID 13 (T): CB 71.757 71.757 71.728 0.029 RESID 13 (T): H 8.724 8.724 9.329 -0.605 RESID 14 (V): N 125.702 125.702 127.372 -1.670 RESID 14 (V): HA 4.492 4.492 4.479 0.013 RESID 14 (V): CA 60.898 60.898 61.631 -0.733 RESID 14 (V): CB 32.521 32.521 32.269 0.252 RESID 14 (V): H 8.573 8.573 8.505 0.068 RESID 15 (T): N 121.390 121.390 122.064 -0.674 RESID 15 (T): CA 58.895 58.895 58.087 0.807 RESID 15 (T): CB 68.453 68.453 70.676 -2.223 RESID 15 (T): H 8.888 8.888 8.834 0.054 RESID 17 (D): N 111.883 111.883 116.720 -4.837 RESID 17 (D): HA 4.778 4.778 4.596 0.182 RESID 17 (D): CA 54.190 54.190 54.839 -0.649 RESID 17 (D): CB 41.727 41.727 41.732 -0.005 RESID 17 (D): H 7.742 7.742 7.964 -0.222 RESID 18 (G): N 110.771 110.771 107.263 3.508 RESID 18 (G): CA 45.724 45.724 45.108 0.616 RESID 18 (G): H 7.461 7.461 7.958 -0.497 RESID 19 (I): N 115.499 115.499 116.872 -1.373 RESID 19 (I): HA 5.188 5.188 5.300 -0.112 RESID 19 (I): CA 57.857 57.857 59.195 -1.338 RESID 19 (I): CB 42.211 42.211 42.307 -0.096 RESID 19 (I): H 8.631 8.631 8.239 0.392 RESID 20 (D): N 123.215 123.215 123.334 -0.119 RESID 20 (D): HA 5.447 5.447 5.085 0.362 RESID 20 (D): CA 53.072 53.072 52.914 0.158 RESID 20 (D): CB 43.222 43.222 44.591 -1.369 RESID 20 (D): H 8.694 8.694 9.061 -0.367 RESID 21 (L): N 129.031 129.031 123.872 5.159 RESID 21 (L): HA 5.269 5.269 5.351 -0.082 RESID 21 (L): CA 53.764 53.764 54.300 -0.536 RESID 21 (L): CB 45.139 45.139 44.872 0.267 RESID 21 (L): H 9.421 9.421 8.615 0.806 RESID 22 (R): N 124.860 124.860 125.106 -0.246 RESID 22 (R): HA 5.385 5.385 4.860 0.525 RESID 22 (R): CA 54.403 54.403 54.898 -0.495 RESID 22 (R): CB 32.840 32.840 33.239 -0.399 RESID 22 (R): H 8.862 8.862 9.250 -0.388 RESID 23 (L): N 122.825 122.825 125.837 -3.012 RESID 23 (L): HA 5.269 5.269 5.344 -0.075 RESID 23 (L): CA 52.166 52.166 52.326 -0.160 RESID 23 (L): CB 45.454 45.454 44.048 1.406 RESID 23 (L): H 8.149 8.149 8.574 -0.425 RESID 24 (S): N 118.505 118.505 117.823 0.682 RESID 24 (S): HA 4.189 4.189 4.638 -0.449 RESID 24 (S): CA 57.331 57.331 57.629 -0.298 RESID 24 (S): CB 64.678 64.678 65.679 -1.001 RESID 24 (S): H 8.428 8.428 8.243 0.185 RESID 25 (H): N 120.283 120.283 122.923 -2.640 RESID 25 (H): HA 4.493 4.493 4.265 0.228 RESID 25 (H): CA 59.993 59.993 60.217 -0.224 RESID 25 (H): CB 29.806 29.806 29.601 0.205 RESID 25 (H): H 8.280 8.280 9.098 -0.818 RESID 26 (E): N 120.235 120.235 119.733 0.502 RESID 26 (E): HA 4.306 4.306 4.071 0.235 RESID 26 (E): CA 58.821 58.821 58.680 0.141 RESID 26 (E): CB 28.794 28.794 29.440 -0.646 RESID 26 (E): H 8.605 8.605 8.002 0.603 RESID 27 (A): N 123.290 123.290 122.202 1.088 RESID 27 (A): HA 4.030 4.030 3.971 0.059 RESID 27 (A): CA 55.414 55.414 55.018 0.396 RESID 27 (A): CB 18.678 18.678 18.351 0.327 RESID 27 (A): H 7.939 7.939 7.669 0.270 RESID 28 (L): N 116.982 116.982 118.950 -1.968 RESID 28 (L): HA 3.974 3.974 3.972 0.002 RESID 28 (L): CA 58.076 58.076 57.571 0.505 RESID 28 (L): CB 41.412 41.412 41.521 -0.109 RESID 28 (L): H 8.051 8.051 7.559 0.492 RESID 29 (R): N 119.663 119.663 119.758 -0.095 RESID 29 (R): HA 3.968 3.968 3.932 0.036 RESID 29 (R): CA 59.939 59.939 59.883 0.056 RESID 29 (R): CB 30.231 30.231 29.979 0.252 RESID 29 (R): H 8.185 8.185 7.599 0.586 RESID 30 (Q): N 116.955 116.955 118.505 -1.550 RESID 30 (Q): HA 4.039 4.039 4.182 -0.143 RESID 30 (Q): CA 58.875 58.875 58.899 -0.024 RESID 30 (Q): CB 28.049 28.049 28.427 -0.378 RESID 30 (Q): H 8.097 8.097 7.678 0.419 RESID 31 (I): N 121.761 121.761 121.291 0.470 RESID 31 (I): HA 3.675 3.675 3.671 0.004 RESID 31 (I): CA 65.204 65.204 65.362 -0.158 RESID 31 (I): CB 37.042 37.042 38.027 -0.985 RESID 31 (I): H 8.386 8.386 7.669 0.717 RESID 32 (Y): N 120.917 120.917 120.385 0.532 RESID 32 (Y): HA 4.128 4.128 4.123 0.005 RESID 32 (Y): CA 60.971 60.971 62.343 -1.372 RESID 32 (Y): CB 38.217 38.217 38.612 -0.395 RESID 32 (Y): H 8.330 8.330 8.357 -0.027 RESID 33 (L): N 117.824 117.824 118.863 -1.039 RESID 33 (L): HA 3.853 3.853 3.655 0.198 RESID 33 (L): CA 57.597 57.597 57.943 -0.346 RESID 33 (L): CB 41.731 41.731 41.775 -0.044 RESID 33 (L): H 8.446 8.446 7.791 0.655 RESID 34 (S): N 114.939 114.939 114.840 0.099 RESID 34 (S): HA 4.297 4.297 4.172 0.125 RESID 34 (S): CA 61.643 61.643 61.811 -0.168 RESID 34 (S): CB 63.560 63.560 62.956 0.604 RESID 34 (S): H 8.002 8.002 8.612 -0.610 RESID 35 (G): N 110.407 110.407 109.556 0.851 RESID 35 (G): CA 46.683 46.683 46.614 0.069 RESID 35 (G): H 8.354 8.354 7.754 0.600 RESID 36 (L): N 121.693 121.693 123.040 -1.347 RESID 36 (L): HA 4.013 4.013 3.940 0.073 RESID 36 (L): CA 57.118 57.118 57.274 -0.156 RESID 36 (L): CB 41.785 41.785 41.470 0.315 RESID 36 (L): H 8.198 8.198 7.657 0.541 RESID 37 (H): N 115.842 115.842 117.036 -1.194 RESID 37 (H): HA 4.564 4.564 4.451 0.113 RESID 37 (H): CA 56.339 56.339 58.785 -2.446 RESID 37 (H): CB 28.900 28.900 29.637 -0.737 RESID 37 (H): H 7.912 7.912 8.214 -0.302 RESID 38 (S): N 114.737 114.737 115.411 -0.674 RESID 38 (S): HA 4.342 4.342 4.128 0.214 RESID 38 (S): CA 59.833 59.833 62.298 -2.465 RESID 38 (S): CB 62.868 62.868 63.178 -0.310 RESID 38 (S): H 7.871 7.871 7.617 0.254 RESID 39 (W): N 122.888 122.888 120.340 2.548 RESID 39 (W): HA 4.492 4.492 4.438 0.054 RESID 39 (W): CA 57.916 57.916 57.478 0.438 RESID 39 (W): CB 29.220 29.220 29.874 -0.654 RESID 39 (W): H 7.968 7.968 7.438 0.530 RESID 40 (K): N 120.822 120.822 120.307 0.515 RESID 40 (K): HA 4.270 4.270 4.284 -0.014 RESID 40 (K): CA 56.213 56.213 56.861 -0.648 RESID 40 (K): CB 32.570 32.570 33.266 -0.695 RESID 40 (K): H 7.775 7.775 7.545 0.230 RESID 41 (K): N 123.403 123.403 124.617 -1.214 RESID 41 (K): HA 4.199 4.199 4.357 -0.158 RESID 41 (K): CA 56.905 56.905 56.313 0.592 RESID 41 (K): CB 32.197 32.197 32.766 -0.569 RESID 41 (K): H 8.087 8.087 8.507 -0.420 N HA C CA CB H RESID 3 (E): 2.991 0.198 ----- 0.224 0.398 0.308 RESID 4 (A): -2.051 -0.053 ----- 0.894 -2.215 0.423 RESID 5 (H): -1.017 -0.160 ----- -1.248 -1.836 -0.104 RESID 6 (Q): 2.343 0.298 ----- -0.619 0.666 -0.309 RESID 7 (A): 3.720 -0.311 ----- 0.202 -1.439 0.158 RESID 8 (V): 0.112 -0.305 ----- 0.854 -2.625 -0.210 RESID 9 (A): -0.155 0.297 ----- -0.076 1.156 -0.093 RESID 10 (F): 3.007 -0.367 ----- 2.406 0.978 -0.103 RESID 11 (Q): 2.460 -0.394 ----- 0.668 -1.305 -0.548 RESID 12 (F): -0.169 -0.104 ----- 1.028 0.831 -0.037 RESID 13 (T): -1.975 0.122 ----- -0.332 0.029 -0.605 RESID 14 (V): -1.670 0.013 ----- -0.733 0.252 0.068 RESID 15 (T): -0.674 ----- ----- 0.807 -2.223 0.054 RESID 17 (D): -4.837 0.182 ----- -0.649 -0.005 -0.222 RESID 18 (G): 3.508 ----- ----- 0.616 ----- -0.497 RESID 19 (I): -1.373 -0.112 ----- -1.338 -0.096 0.392 RESID 20 (D): -0.119 0.362 ----- 0.158 -1.369 -0.367 RESID 21 (L): 5.159 -0.082 ----- -0.536 0.267 0.806 RESID 22 (R): -0.246 0.525 ----- -0.495 -0.399 -0.388 RESID 23 (L): -3.012 -0.075 ----- -0.160 1.406 -0.425 RESID 24 (S): 0.682 -0.449 ----- -0.298 -1.001 0.185 RESID 25 (H): -2.640 0.228 ----- -0.224 0.205 -0.818 RESID 26 (E): 0.502 0.235 ----- 0.141 -0.646 0.603 RESID 27 (A): 1.088 0.059 ----- 0.396 0.327 0.270 RESID 28 (L): -1.968 0.002 ----- 0.505 -0.109 0.492 RESID 29 (R): -0.095 0.036 ----- 0.056 0.252 0.586 RESID 30 (Q): -1.550 -0.143 ----- -0.024 -0.378 0.419 RESID 31 (I): 0.470 0.004 ----- -0.158 -0.985 0.717 RESID 32 (Y): 0.532 0.005 ----- -1.372 -0.395 -0.027 RESID 33 (L): -1.039 0.198 ----- -0.346 -0.044 0.655 RESID 34 (S): 0.099 0.125 ----- -0.168 0.604 -0.610 RESID 35 (G): 0.851 ----- ----- 0.069 ----- 0.600 RESID 36 (L): -1.347 0.073 ----- -0.156 0.315 0.541 RESID 37 (H): -1.194 0.113 ----- -2.446 -0.737 -0.302 RESID 38 (S): -0.674 0.214 ----- -2.465 -0.310 0.254 RESID 39 (W): 2.548 0.054 ----- 0.438 -0.654 0.530 RESID 40 (K): 0.515 -0.014 ----- -0.648 -0.695 0.230 RESID 41 (K): -1.214 -0.158 ----- 0.592 -0.569 -0.420 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 39 Average Difference: -0.124 +/- 2.106 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 40 Average Difference: -0.005 +/- 0.293 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: 0.896 ppm Count: 39 Average Difference: 0.127 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 37 Average Difference: 0.332 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 39 Average Difference: -0.074 +/- 0.444 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 124.841 2.519 RESID 2 (A): HA 4.329 4.329 4.114 0.215 RESID 2 (A): CA 52.379 52.379 52.484 -0.105 RESID 2 (A): CB 19.051 19.051 18.928 0.123 RESID 2 (A): H 8.637 8.637 8.081 0.556 RESID 3 (E): N 121.660 121.660 121.137 0.523 RESID 3 (E): HA 4.217 4.217 4.009 0.208 RESID 3 (E): CA 56.479 56.479 57.008 -0.529 RESID 3 (E): CB 30.019 30.019 29.981 0.038 RESID 3 (E): H 8.421 8.421 8.617 -0.196 RESID 4 (A): N 125.777 125.777 123.172 2.605 RESID 4 (A): HA 4.262 4.262 4.239 0.023 RESID 4 (A): CA 52.220 52.220 52.731 -0.511 RESID 4 (A): CB 19.104 19.104 19.325 -0.221 RESID 4 (A): H 8.306 8.306 7.689 0.617 RESID 5 (H): N 118.168 118.168 119.400 -1.232 RESID 5 (H): HA 4.706 4.706 4.534 0.172 RESID 5 (H): CA 54.669 54.669 57.659 -2.990 RESID 5 (H): CB 28.847 28.847 30.261 -1.413 RESID 5 (H): H 8.431 8.431 8.748 -0.317 RESID 6 (Q): N 122.323 122.323 119.390 2.933 RESID 6 (Q): HA 4.339 4.339 4.208 0.131 RESID 6 (Q): CA 55.734 55.734 56.495 -0.760 RESID 6 (Q): CB 29.593 29.593 28.915 0.678 RESID 6 (Q): H 8.337 8.337 8.222 0.115 RESID 7 (A): N 126.205 126.205 122.108 4.097 RESID 7 (A): HA 4.349 4.349 4.308 0.041 RESID 7 (A): CA 52.060 52.060 52.352 -0.292 RESID 7 (A): CB 19.264 19.264 19.583 -0.319 RESID 7 (A): H 8.374 8.374 7.717 0.657 RESID 8 (V): N 121.228 121.228 121.404 -0.176 RESID 8 (V): HA 3.965 3.965 4.293 -0.328 RESID 8 (V): CA 62.176 62.176 61.550 0.626 RESID 8 (V): CB 32.308 32.308 34.818 -2.510 RESID 8 (V): H 8.200 8.200 8.512 -0.312 RESID 9 (A): N 128.767 128.767 129.999 -1.232 RESID 9 (A): HA 4.412 4.412 4.272 0.140 RESID 9 (A): CA 53.338 53.338 54.181 -0.843 RESID 9 (A): CB 20.225 20.225 19.198 1.028 RESID 9 (A): H 8.324 8.324 8.800 -0.476 RESID 10 (F): N 115.148 115.148 114.070 1.078 RESID 10 (F): HA 5.385 5.385 5.706 -0.321 RESID 10 (F): CA 55.893 55.893 53.962 1.931 RESID 10 (F): CB 41.944 41.944 40.900 1.044 RESID 10 (F): H 7.578 7.578 7.945 -0.367 RESID 11 (Q): N 123.516 123.516 123.370 0.146 RESID 11 (Q): HA 4.454 4.454 4.549 -0.095 RESID 11 (Q): CA 55.308 55.308 54.065 1.243 RESID 11 (Q): CB 31.771 31.771 33.288 -1.518 RESID 11 (Q): H 8.653 8.653 9.072 -0.419 RESID 12 (F): N 126.845 126.845 128.081 -1.236 RESID 12 (F): HA 5.581 5.581 5.690 -0.109 RESID 12 (F): CA 56.319 56.319 54.908 1.411 RESID 12 (F): CB 42.317 42.317 41.001 1.316 RESID 12 (F): H 8.769 8.769 8.627 0.142 RESID 13 (T): N 122.078 122.078 124.087 -2.009 RESID 13 (T): HA 4.492 4.492 4.277 0.215 RESID 13 (T): CA 61.111 61.111 61.160 -0.049 RESID 13 (T): CB 71.757 71.757 71.663 0.094 RESID 13 (T): H 8.724 8.724 9.190 -0.466 RESID 14 (V): N 125.702 125.702 127.152 -1.450 RESID 14 (V): HA 4.492 4.492 4.451 0.041 RESID 14 (V): CA 60.898 60.898 61.136 -0.238 RESID 14 (V): CB 32.521 32.521 33.394 -0.873 RESID 14 (V): H 8.573 8.573 8.421 0.152 RESID 15 (T): N 121.390 121.390 121.513 -0.123 RESID 15 (T): CA 58.895 58.895 58.419 0.477 RESID 15 (T): CB 68.453 68.453 70.097 -1.644 RESID 15 (T): H 8.888 8.888 8.980 -0.092 RESID 17 (D): N 111.883 111.883 115.042 -3.159 RESID 17 (D): HA 4.778 4.778 4.515 0.263 RESID 17 (D): CA 54.190 54.190 54.126 0.064 RESID 17 (D): CB 41.727 41.727 40.712 1.015 RESID 17 (D): H 7.742 7.742 8.415 -0.673 RESID 18 (G): N 110.771 110.771 107.793 2.978 RESID 18 (G): CA 45.724 45.724 44.910 0.814 RESID 18 (G): H 7.461 7.461 7.939 -0.478 RESID 19 (I): N 115.499 115.499 116.665 -1.166 RESID 19 (I): HA 5.188 5.188 5.277 -0.089 RESID 19 (I): CA 57.857 57.857 59.129 -1.272 RESID 19 (I): CB 42.211 42.211 42.293 -0.082 RESID 19 (I): H 8.631 8.631 8.234 0.397 RESID 20 (D): N 123.215 123.215 123.139 0.076 RESID 20 (D): HA 5.447 5.447 5.071 0.376 RESID 20 (D): CA 53.072 53.072 52.762 0.310 RESID 20 (D): CB 43.222 43.222 44.433 -1.211 RESID 20 (D): H 8.694 8.694 9.034 -0.340 RESID 21 (L): N 129.031 129.031 123.813 5.218 RESID 21 (L): HA 5.269 5.269 5.308 -0.039 RESID 21 (L): CA 53.764 53.764 53.854 -0.090 RESID 21 (L): CB 45.139 45.139 44.708 0.431 RESID 21 (L): H 9.421 9.421 8.619 0.802 RESID 22 (R): N 124.860 124.860 124.000 0.860 RESID 22 (R): HA 5.385 5.385 4.744 0.641 RESID 22 (R): CA 54.403 54.403 54.849 -0.446 RESID 22 (R): CB 32.840 32.840 33.231 -0.391 RESID 22 (R): H 8.862 8.862 9.164 -0.302 RESID 23 (L): N 122.825 122.825 123.608 -0.783 RESID 23 (L): HA 5.269 5.269 5.155 0.114 RESID 23 (L): CA 52.166 52.166 54.035 -1.869 RESID 23 (L): CB 45.454 45.454 45.308 0.146 RESID 23 (L): H 8.149 8.149 8.485 -0.336 RESID 24 (S): N 118.505 118.505 117.811 0.694 RESID 24 (S): HA 4.189 4.189 4.437 -0.248 RESID 24 (S): CA 57.331 57.331 57.803 -0.472 RESID 24 (S): CB 64.678 64.678 64.174 0.504 RESID 24 (S): H 8.428 8.428 8.325 0.103 RESID 25 (H): N 120.283 120.283 123.017 -2.734 RESID 25 (H): HA 4.493 4.493 4.285 0.208 RESID 25 (H): CA 59.993 59.993 59.728 0.265 RESID 25 (H): CB 29.806 29.806 29.804 0.002 RESID 25 (H): H 8.280 8.280 8.867 -0.587 RESID 26 (E): N 120.235 120.235 119.055 1.180 RESID 26 (E): HA 4.306 4.306 4.141 0.165 RESID 26 (E): CA 58.821 58.821 58.803 0.017 RESID 26 (E): CB 28.794 28.794 29.281 -0.487 RESID 26 (E): H 8.605 8.605 8.864 -0.259 RESID 27 (A): N 123.290 123.290 122.528 0.762 RESID 27 (A): HA 4.030 4.030 4.117 -0.087 RESID 27 (A): CA 55.414 55.414 54.847 0.567 RESID 27 (A): CB 18.678 18.678 18.325 0.353 RESID 27 (A): H 7.939 7.939 7.898 0.041 RESID 28 (L): N 116.982 116.982 119.409 -2.427 RESID 28 (L): HA 3.974 3.974 4.056 -0.082 RESID 28 (L): CA 58.076 58.076 58.088 -0.012 RESID 28 (L): CB 41.412 41.412 41.451 -0.039 RESID 28 (L): H 8.051 8.051 7.590 0.461 RESID 29 (R): N 119.663 119.663 119.696 -0.033 RESID 29 (R): HA 3.968 3.968 3.995 -0.027 RESID 29 (R): CA 59.939 59.939 59.779 0.161 RESID 29 (R): CB 30.231 30.231 30.019 0.212 RESID 29 (R): H 8.185 8.185 7.640 0.545 RESID 30 (Q): N 116.955 116.955 118.060 -1.105 RESID 30 (Q): HA 4.039 4.039 4.154 -0.115 RESID 30 (Q): CA 58.875 58.875 58.326 0.549 RESID 30 (Q): CB 28.049 28.049 28.513 -0.464 RESID 30 (Q): H 8.097 8.097 7.694 0.403 RESID 31 (I): N 121.761 121.761 121.076 0.685 RESID 31 (I): HA 3.675 3.675 3.658 0.017 RESID 31 (I): CA 65.204 65.204 65.389 -0.185 RESID 31 (I): CB 37.042 37.042 37.947 -0.905 RESID 31 (I): H 8.386 8.386 7.860 0.526 RESID 32 (Y): N 120.917 120.917 120.491 0.426 RESID 32 (Y): HA 4.128 4.128 4.124 0.004 RESID 32 (Y): CA 60.971 60.971 62.308 -1.337 RESID 32 (Y): CB 38.217 38.217 38.603 -0.386 RESID 32 (Y): H 8.330 8.330 8.384 -0.054 RESID 33 (L): N 117.824 117.824 118.866 -1.042 RESID 33 (L): HA 3.853 3.853 3.765 0.088 RESID 33 (L): CA 57.597 57.597 58.062 -0.465 RESID 33 (L): CB 41.731 41.731 41.705 0.027 RESID 33 (L): H 8.446 8.446 7.836 0.610 RESID 34 (S): N 114.939 114.939 115.145 -0.206 RESID 34 (S): HA 4.297 4.297 4.104 0.193 RESID 34 (S): CA 61.643 61.643 62.297 -0.654 RESID 34 (S): CB 63.560 63.560 62.907 0.653 RESID 34 (S): H 8.002 8.002 8.567 -0.565 RESID 35 (G): N 110.407 110.407 110.384 0.023 RESID 35 (G): CA 46.683 46.683 46.858 -0.175 RESID 35 (G): H 8.354 8.354 8.082 0.272 RESID 36 (L): N 121.693 121.693 123.061 -1.368 RESID 36 (L): HA 4.013 4.013 3.927 0.086 RESID 36 (L): CA 57.118 57.118 57.388 -0.270 RESID 36 (L): CB 41.785 41.785 41.608 0.177 RESID 36 (L): H 8.198 8.198 7.982 0.216 RESID 37 (H): N 115.842 115.842 116.805 -0.963 RESID 37 (H): HA 4.564 4.564 4.386 0.178 RESID 37 (H): CA 56.339 56.339 59.489 -3.150 RESID 37 (H): CB 28.900 28.900 29.526 -0.626 RESID 37 (H): H 7.912 7.912 8.211 -0.299 RESID 38 (S): N 114.737 114.737 115.077 -0.340 RESID 38 (S): HA 4.342 4.342 4.234 0.108 RESID 38 (S): CA 59.833 59.833 61.767 -1.935 RESID 38 (S): CB 62.868 62.868 63.322 -0.454 RESID 38 (S): H 7.871 7.871 7.718 0.153 RESID 39 (W): N 122.888 122.888 122.080 0.808 RESID 39 (W): HA 4.492 4.492 4.413 0.079 RESID 39 (W): CA 57.916 57.916 57.879 0.037 RESID 39 (W): CB 29.220 29.220 30.485 -1.265 RESID 39 (W): H 7.968 7.968 7.826 0.142 RESID 40 (K): N 120.822 120.822 118.487 2.335 RESID 40 (K): HA 4.270 4.270 4.088 0.182 RESID 40 (K): CA 56.213 56.213 55.876 0.337 RESID 40 (K): CB 32.570 32.570 33.032 -0.462 RESID 40 (K): H 7.775 7.775 7.225 0.550 RESID 41 (K): N 123.403 123.403 122.195 1.208 RESID 41 (K): HA 4.199 4.199 4.297 -0.098 RESID 41 (K): CA 56.905 56.905 55.710 1.195 RESID 41 (K): CB 32.197 32.197 33.365 -1.168 RESID 41 (K): H 8.087 8.087 8.201 -0.114 N HA C CA CB H RESID 3 (E): 0.523 0.208 ----- -0.529 0.038 -0.196 RESID 4 (A): 2.605 0.023 ----- -0.511 -0.221 0.617 RESID 5 (H): -1.232 0.172 ----- -2.990 -1.413 -0.317 RESID 6 (Q): 2.933 0.131 ----- -0.760 0.678 0.115 RESID 7 (A): 4.097 0.041 ----- -0.292 -0.319 0.657 RESID 8 (V): -0.176 -0.328 ----- 0.626 -2.510 -0.312 RESID 9 (A): -1.232 0.140 ----- -0.843 1.028 -0.476 RESID 10 (F): 1.078 -0.321 ----- 1.931 1.044 -0.367 RESID 11 (Q): 0.146 -0.095 ----- 1.243 -1.518 -0.419 RESID 12 (F): -1.236 -0.109 ----- 1.411 1.316 0.142 RESID 13 (T): -2.009 0.215 ----- -0.049 0.094 -0.466 RESID 14 (V): -1.450 0.041 ----- -0.238 -0.873 0.152 RESID 15 (T): -0.123 ----- ----- 0.477 -1.644 -0.092 RESID 17 (D): -3.159 0.263 ----- 0.064 1.015 -0.673 RESID 18 (G): 2.978 ----- ----- 0.814 ----- -0.478 RESID 19 (I): -1.166 -0.089 ----- -1.272 -0.082 0.397 RESID 20 (D): 0.076 0.376 ----- 0.310 -1.211 -0.340 RESID 21 (L): 5.218 -0.039 ----- -0.090 0.431 0.802 RESID 22 (R): 0.860 0.641 ----- -0.446 -0.391 -0.302 RESID 23 (L): -0.783 0.114 ----- -1.869 0.146 -0.336 RESID 24 (S): 0.694 -0.248 ----- -0.472 0.504 0.103 RESID 25 (H): -2.734 0.208 ----- 0.265 0.002 -0.587 RESID 26 (E): 1.180 0.165 ----- 0.017 -0.487 -0.259 RESID 27 (A): 0.762 -0.087 ----- 0.567 0.353 0.041 RESID 28 (L): -2.427 -0.082 ----- -0.012 -0.039 0.461 RESID 29 (R): -0.033 -0.027 ----- 0.161 0.212 0.545 RESID 30 (Q): -1.105 -0.115 ----- 0.549 -0.464 0.403 RESID 31 (I): 0.685 0.017 ----- -0.185 -0.905 0.526 RESID 32 (Y): 0.426 0.004 ----- -1.337 -0.386 -0.054 RESID 33 (L): -1.042 0.088 ----- -0.465 0.027 0.610 RESID 34 (S): -0.206 0.193 ----- -0.654 0.653 -0.565 RESID 35 (G): 0.023 ----- ----- -0.175 ----- 0.272 RESID 36 (L): -1.368 0.086 ----- -0.270 0.177 0.216 RESID 37 (H): -0.963 0.178 ----- -3.150 -0.626 -0.299 RESID 38 (S): -0.340 0.108 ----- -1.935 -0.454 0.153 RESID 39 (W): 0.808 0.079 ----- 0.037 -1.265 0.142 RESID 40 (K): 2.335 0.182 ----- 0.337 -0.462 0.550 RESID 41 (K): 1.208 -0.098 ----- 1.195 -1.168 -0.114 DATA CS_STAT_INFO N RMS: 1.817 ppm Count: 39 Average Difference: -0.215 +/- 1.828 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 40 Average Difference: -0.042 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 39 Average Difference: 0.222 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 0.862 ppm Count: 37 Average Difference: 0.232 +/- 0.842 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 39 Average Difference: -0.021 +/- 0.417 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 123.882 3.478 RESID 2 (A): HA 4.329 4.329 4.419 -0.090 RESID 2 (A): CA 52.379 52.379 52.119 0.260 RESID 2 (A): CB 19.051 19.051 19.597 -0.546 RESID 2 (A): H 8.637 8.637 8.714 -0.077 RESID 3 (E): N 121.660 121.660 122.326 -0.666 RESID 3 (E): HA 4.217 4.217 4.107 0.110 RESID 3 (E): CA 56.479 56.479 58.664 -2.185 RESID 3 (E): CB 30.019 30.019 29.863 0.156 RESID 3 (E): H 8.421 8.421 8.884 -0.463 RESID 4 (A): N 125.777 125.777 120.724 5.053 RESID 4 (A): HA 4.262 4.262 4.117 0.145 RESID 4 (A): CA 52.220 52.220 54.126 -1.906 RESID 4 (A): CB 19.104 19.104 17.974 1.130 RESID 4 (A): H 8.306 8.306 8.090 0.216 RESID 5 (H): N 118.168 118.168 116.516 1.652 RESID 5 (H): HA 4.706 4.706 4.448 0.258 RESID 5 (H): CA 54.669 54.669 57.971 -3.302 RESID 5 (H): CB 28.847 28.847 30.299 -1.452 RESID 5 (H): H 8.431 8.431 7.685 0.746 RESID 6 (Q): N 122.323 122.323 118.729 3.594 RESID 6 (Q): HA 4.339 4.339 4.560 -0.221 RESID 6 (Q): CA 55.734 55.734 54.539 1.194 RESID 6 (Q): CB 29.593 29.593 30.442 -0.849 RESID 6 (Q): H 8.337 8.337 7.562 0.775 RESID 7 (A): N 126.205 126.205 128.191 -1.986 RESID 7 (A): HA 4.349 4.349 4.291 0.058 RESID 7 (A): CA 52.060 52.060 52.302 -0.242 RESID 7 (A): CB 19.264 19.264 19.560 -0.296 RESID 7 (A): H 8.374 8.374 8.410 -0.036 RESID 8 (V): N 121.228 121.228 120.152 1.076 RESID 8 (V): HA 3.965 3.965 4.398 -0.433 RESID 8 (V): CA 62.176 62.176 61.597 0.579 RESID 8 (V): CB 32.308 32.308 33.636 -1.328 RESID 8 (V): H 8.200 8.200 8.190 0.010 RESID 9 (A): N 128.767 128.767 130.341 -1.574 RESID 9 (A): HA 4.412 4.412 4.745 -0.333 RESID 9 (A): CA 53.338 53.338 52.695 0.643 RESID 9 (A): CB 20.225 20.225 20.237 -0.012 RESID 9 (A): H 8.324 8.324 8.757 -0.433 RESID 10 (F): N 115.148 115.148 117.160 -2.012 RESID 10 (F): HA 5.385 5.385 5.732 -0.347 RESID 10 (F): CA 55.893 55.893 54.366 1.527 RESID 10 (F): CB 41.944 41.944 40.674 1.270 RESID 10 (F): H 7.578 7.578 7.977 -0.399 RESID 11 (Q): N 123.516 123.516 122.530 0.986 RESID 11 (Q): HA 4.454 4.454 4.554 -0.100 RESID 11 (Q): CA 55.308 55.308 54.417 0.891 RESID 11 (Q): CB 31.771 31.771 32.895 -1.124 RESID 11 (Q): H 8.653 8.653 9.032 -0.379 RESID 12 (F): N 126.845 126.845 125.780 1.065 RESID 12 (F): HA 5.581 5.581 5.606 -0.025 RESID 12 (F): CA 56.319 56.319 55.301 1.018 RESID 12 (F): CB 42.317 42.317 41.258 1.059 RESID 12 (F): H 8.769 8.769 8.592 0.177 RESID 13 (T): N 122.078 122.078 121.161 0.917 RESID 13 (T): HA 4.492 4.492 4.429 0.063 RESID 13 (T): CA 61.111 61.111 60.394 0.717 RESID 13 (T): CB 71.757 71.757 71.812 -0.055 RESID 13 (T): H 8.724 8.724 9.182 -0.458 RESID 14 (V): N 125.702 125.702 126.978 -1.276 RESID 14 (V): HA 4.492 4.492 4.595 -0.103 RESID 14 (V): CA 60.898 60.898 60.737 0.161 RESID 14 (V): CB 32.521 32.521 33.025 -0.504 RESID 14 (V): H 8.573 8.573 8.472 0.101 RESID 15 (T): N 121.390 121.390 122.154 -0.764 RESID 15 (T): CA 58.895 58.895 58.743 0.152 RESID 15 (T): CB 68.453 68.453 70.922 -2.469 RESID 15 (T): H 8.888 8.888 8.889 -0.001 RESID 17 (D): N 111.883 111.883 116.773 -4.890 RESID 17 (D): HA 4.778 4.778 4.578 0.200 RESID 17 (D): CA 54.190 54.190 54.796 -0.606 RESID 17 (D): CB 41.727 41.727 41.642 0.085 RESID 17 (D): H 7.742 7.742 8.019 -0.277 RESID 18 (G): N 110.771 110.771 107.017 3.754 RESID 18 (G): CA 45.724 45.724 45.069 0.655 RESID 18 (G): H 7.461 7.461 7.852 -0.391 RESID 19 (I): N 115.499 115.499 116.829 -1.330 RESID 19 (I): HA 5.188 5.188 5.300 -0.112 RESID 19 (I): CA 57.857 57.857 59.186 -1.329 RESID 19 (I): CB 42.211 42.211 42.259 -0.048 RESID 19 (I): H 8.631 8.631 8.230 0.401 RESID 20 (D): N 123.215 123.215 123.458 -0.243 RESID 20 (D): HA 5.447 5.447 5.135 0.312 RESID 20 (D): CA 53.072 53.072 52.797 0.275 RESID 20 (D): CB 43.222 43.222 44.592 -1.370 RESID 20 (D): H 8.694 8.694 9.024 -0.330 RESID 21 (L): N 129.031 129.031 119.862 9.169 RESID 21 (L): HA 5.269 5.269 5.577 -0.308 RESID 21 (L): CA 53.764 53.764 53.593 0.171 RESID 21 (L): CB 45.139 45.139 44.211 0.928 RESID 21 (L): H 9.421 9.421 8.386 1.035 RESID 22 (R): N 124.860 124.860 123.380 1.480 RESID 22 (R): HA 5.385 5.385 4.770 0.615 RESID 22 (R): CA 54.403 54.403 54.912 -0.509 RESID 22 (R): CB 32.840 32.840 33.519 -0.679 RESID 22 (R): H 8.862 8.862 9.018 -0.156 RESID 23 (L): N 122.825 122.825 120.788 2.037 RESID 23 (L): HA 5.269 5.269 5.387 -0.118 RESID 23 (L): CA 52.166 52.166 53.611 -1.445 RESID 23 (L): CB 45.454 45.454 44.768 0.686 RESID 23 (L): H 8.149 8.149 8.446 -0.297 RESID 24 (S): N 118.505 118.505 116.795 1.710 RESID 24 (S): HA 4.189 4.189 4.494 -0.305 RESID 24 (S): CA 57.331 57.331 57.836 -0.505 RESID 24 (S): CB 64.678 64.678 64.656 0.021 RESID 24 (S): H 8.428 8.428 8.065 0.363 RESID 25 (H): N 120.283 120.283 123.096 -2.813 RESID 25 (H): HA 4.493 4.493 4.278 0.215 RESID 25 (H): CA 59.993 59.993 59.627 0.366 RESID 25 (H): CB 29.806 29.806 29.828 -0.022 RESID 25 (H): H 8.280 8.280 8.656 -0.376 RESID 26 (E): N 120.235 120.235 118.753 1.482 RESID 26 (E): HA 4.306 4.306 4.165 0.141 RESID 26 (E): CA 58.821 58.821 58.933 -0.112 RESID 26 (E): CB 28.794 28.794 28.885 -0.091 RESID 26 (E): H 8.605 8.605 8.801 -0.196 RESID 27 (A): N 123.290 123.290 122.471 0.819 RESID 27 (A): HA 4.030 4.030 4.122 -0.092 RESID 27 (A): CA 55.414 55.414 54.876 0.538 RESID 27 (A): CB 18.678 18.678 18.174 0.504 RESID 27 (A): H 7.939 7.939 7.985 -0.046 RESID 28 (L): N 116.982 116.982 118.980 -1.998 RESID 28 (L): HA 3.974 3.974 3.992 -0.018 RESID 28 (L): CA 58.076 58.076 57.722 0.354 RESID 28 (L): CB 41.412 41.412 41.590 -0.178 RESID 28 (L): H 8.051 8.051 7.581 0.470 RESID 29 (R): N 119.663 119.663 119.628 0.035 RESID 29 (R): HA 3.968 3.968 3.972 -0.004 RESID 29 (R): CA 59.939 59.939 59.818 0.121 RESID 29 (R): CB 30.231 30.231 30.046 0.186 RESID 29 (R): H 8.185 8.185 7.722 0.463 RESID 30 (Q): N 116.955 116.955 118.579 -1.624 RESID 30 (Q): HA 4.039 4.039 4.135 -0.096 RESID 30 (Q): CA 58.875 58.875 58.880 -0.005 RESID 30 (Q): CB 28.049 28.049 28.816 -0.767 RESID 30 (Q): H 8.097 8.097 7.784 0.313 RESID 31 (I): N 121.761 121.761 121.548 0.213 RESID 31 (I): HA 3.675 3.675 3.769 -0.094 RESID 31 (I): CA 65.204 65.204 65.372 -0.168 RESID 31 (I): CB 37.042 37.042 38.174 -1.132 RESID 31 (I): H 8.386 8.386 7.852 0.534 RESID 32 (Y): N 120.917 120.917 120.367 0.550 RESID 32 (Y): HA 4.128 4.128 4.067 0.061 RESID 32 (Y): CA 60.971 60.971 62.464 -1.493 RESID 32 (Y): CB 38.217 38.217 38.615 -0.398 RESID 32 (Y): H 8.330 8.330 8.249 0.081 RESID 33 (L): N 117.824 117.824 118.582 -0.758 RESID 33 (L): HA 3.853 3.853 3.678 0.175 RESID 33 (L): CA 57.597 57.597 57.974 -0.377 RESID 33 (L): CB 41.731 41.731 41.783 -0.052 RESID 33 (L): H 8.446 8.446 7.845 0.601 RESID 34 (S): N 114.939 114.939 114.348 0.591 RESID 34 (S): HA 4.297 4.297 4.216 0.081 RESID 34 (S): CA 61.643 61.643 61.409 0.234 RESID 34 (S): CB 63.560 63.560 62.817 0.743 RESID 34 (S): H 8.002 8.002 8.640 -0.638 RESID 35 (G): N 110.407 110.407 110.102 0.305 RESID 35 (G): CA 46.683 46.683 46.596 0.087 RESID 35 (G): H 8.354 8.354 7.982 0.372 RESID 36 (L): N 121.693 121.693 123.155 -1.462 RESID 36 (L): HA 4.013 4.013 3.793 0.220 RESID 36 (L): CA 57.118 57.118 57.302 -0.184 RESID 36 (L): CB 41.785 41.785 41.374 0.411 RESID 36 (L): H 8.198 8.198 7.946 0.252 RESID 37 (H): N 115.842 115.842 115.995 -0.153 RESID 37 (H): HA 4.564 4.564 4.398 0.166 RESID 37 (H): CA 56.339 56.339 58.745 -2.406 RESID 37 (H): CB 28.900 28.900 29.557 -0.657 RESID 37 (H): H 7.912 7.912 8.103 -0.191 RESID 38 (S): N 114.737 114.737 113.920 0.817 RESID 38 (S): HA 4.342 4.342 4.319 0.022 RESID 38 (S): CA 59.833 59.833 61.001 -1.168 RESID 38 (S): CB 62.868 62.868 63.437 -0.569 RESID 38 (S): H 7.871 7.871 7.638 0.233 RESID 39 (W): N 122.888 122.888 122.131 0.757 RESID 39 (W): HA 4.492 4.492 4.403 0.089 RESID 39 (W): CA 57.916 57.916 57.829 0.087 RESID 39 (W): CB 29.220 29.220 30.356 -1.136 RESID 39 (W): H 7.968 7.968 7.759 0.209 RESID 40 (K): N 120.822 120.822 118.877 1.945 RESID 40 (K): HA 4.270 4.270 4.079 0.191 RESID 40 (K): CA 56.213 56.213 56.346 -0.133 RESID 40 (K): CB 32.570 32.570 32.975 -0.405 RESID 40 (K): H 7.775 7.775 7.401 0.374 RESID 41 (K): N 123.403 123.403 121.888 1.515 RESID 41 (K): HA 4.199 4.199 4.298 -0.099 RESID 41 (K): CA 56.905 56.905 55.616 1.289 RESID 41 (K): CB 32.197 32.197 33.423 -1.226 RESID 41 (K): H 8.087 8.087 8.165 -0.078 N HA C CA CB H RESID 3 (E): -0.666 0.110 ----- -2.185 0.156 -0.463 RESID 4 (A): 5.053 0.145 ----- -1.906 1.130 0.216 RESID 5 (H): 1.652 0.258 ----- -3.302 -1.452 0.746 RESID 6 (Q): 3.594 -0.221 ----- 1.194 -0.849 0.775 RESID 7 (A): -1.986 0.058 ----- -0.242 -0.296 -0.036 RESID 8 (V): 1.076 -0.433 ----- 0.579 -1.328 0.010 RESID 9 (A): -1.574 -0.333 ----- 0.643 -0.012 -0.433 RESID 10 (F): -2.012 -0.347 ----- 1.527 1.270 -0.399 RESID 11 (Q): 0.986 -0.100 ----- 0.891 -1.124 -0.379 RESID 12 (F): 1.065 -0.025 ----- 1.018 1.059 0.177 RESID 13 (T): 0.917 0.063 ----- 0.717 -0.055 -0.458 RESID 14 (V): -1.276 -0.103 ----- 0.161 -0.504 0.101 RESID 15 (T): -0.764 ----- ----- 0.152 -2.469 -0.001 RESID 17 (D): -4.890 0.200 ----- -0.606 0.085 -0.277 RESID 18 (G): 3.754 ----- ----- 0.655 ----- -0.391 RESID 19 (I): -1.330 -0.112 ----- -1.329 -0.048 0.401 RESID 20 (D): -0.243 0.312 ----- 0.275 -1.370 -0.330 RESID 21 (L): 9.169 -0.308 ----- 0.171 0.928 1.035 RESID 22 (R): 1.480 0.615 ----- -0.509 -0.679 -0.156 RESID 23 (L): 2.037 -0.118 ----- -1.445 0.686 -0.297 RESID 24 (S): 1.710 -0.305 ----- -0.505 0.021 0.363 RESID 25 (H): -2.813 0.215 ----- 0.366 -0.022 -0.376 RESID 26 (E): 1.482 0.141 ----- -0.112 -0.091 -0.196 RESID 27 (A): 0.819 -0.092 ----- 0.538 0.504 -0.046 RESID 28 (L): -1.998 -0.018 ----- 0.354 -0.178 0.470 RESID 29 (R): 0.035 -0.004 ----- 0.121 0.186 0.463 RESID 30 (Q): -1.624 -0.096 ----- -0.005 -0.767 0.313 RESID 31 (I): 0.213 -0.094 ----- -0.168 -1.132 0.534 RESID 32 (Y): 0.550 0.061 ----- -1.493 -0.398 0.081 RESID 33 (L): -0.758 0.175 ----- -0.377 -0.052 0.601 RESID 34 (S): 0.591 0.081 ----- 0.234 0.743 -0.638 RESID 35 (G): 0.305 ----- ----- 0.087 ----- 0.372 RESID 36 (L): -1.462 0.220 ----- -0.184 0.411 0.252 RESID 37 (H): -0.153 0.166 ----- -2.406 -0.657 -0.191 RESID 38 (S): 0.817 0.022 ----- -1.168 -0.569 0.233 RESID 39 (W): 0.757 0.089 ----- 0.087 -1.136 0.209 RESID 40 (K): 1.945 0.191 ----- -0.133 -0.405 0.374 RESID 41 (K): 1.515 -0.099 ----- 1.289 -1.226 -0.078 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 39 Average Difference: -0.550 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 40 Average Difference: 0.007 +/- 0.288 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: 1.056 ppm Count: 39 Average Difference: 0.173 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 0.856 ppm Count: 37 Average Difference: 0.275 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 39 Average Difference: -0.064 +/- 0.400 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 123.553 3.807 RESID 2 (A): HA 4.329 4.329 4.235 0.094 RESID 2 (A): CA 52.379 52.379 53.197 -0.818 RESID 2 (A): CB 19.051 19.051 18.729 0.322 RESID 2 (A): H 8.637 8.637 8.198 0.439 RESID 3 (E): N 121.660 121.660 119.048 2.612 RESID 3 (E): HA 4.217 4.217 4.281 -0.064 RESID 3 (E): CA 56.479 56.479 55.946 0.533 RESID 3 (E): CB 30.019 30.019 30.245 -0.226 RESID 3 (E): H 8.421 8.421 7.999 0.422 RESID 4 (A): N 125.777 125.777 126.462 -0.685 RESID 4 (A): HA 4.262 4.262 4.032 0.230 RESID 4 (A): CA 52.220 52.220 53.848 -1.628 RESID 4 (A): CB 19.104 19.104 18.912 0.192 RESID 4 (A): H 8.306 8.306 8.539 -0.233 RESID 5 (H): N 118.168 118.168 117.417 0.751 RESID 5 (H): HA 4.706 4.706 4.688 0.018 RESID 5 (H): CA 54.669 54.669 55.416 -0.747 RESID 5 (H): CB 28.847 28.847 31.175 -2.328 RESID 5 (H): H 8.431 8.431 8.214 0.217 RESID 6 (Q): N 122.323 122.323 123.736 -1.413 RESID 6 (Q): HA 4.339 4.339 4.129 0.210 RESID 6 (Q): CA 55.734 55.734 57.031 -1.297 RESID 6 (Q): CB 29.593 29.593 28.881 0.712 RESID 6 (Q): H 8.337 8.337 8.830 -0.493 RESID 7 (A): N 126.205 126.205 122.792 3.413 RESID 7 (A): HA 4.349 4.349 4.508 -0.159 RESID 7 (A): CA 52.060 52.060 51.462 0.598 RESID 7 (A): CB 19.264 19.264 20.454 -1.190 RESID 7 (A): H 8.374 8.374 7.702 0.672 RESID 8 (V): N 121.228 121.228 120.889 0.339 RESID 8 (V): HA 3.965 3.965 4.305 -0.340 RESID 8 (V): CA 62.176 62.176 61.740 0.436 RESID 8 (V): CB 32.308 32.308 34.343 -2.035 RESID 8 (V): H 8.200 8.200 8.562 -0.362 RESID 9 (A): N 128.767 128.767 129.687 -0.920 RESID 9 (A): HA 4.412 4.412 4.012 0.400 RESID 9 (A): CA 53.338 53.338 53.898 -0.560 RESID 9 (A): CB 20.225 20.225 18.358 1.867 RESID 9 (A): H 8.324 8.324 8.641 -0.317 RESID 10 (F): N 115.148 115.148 112.464 2.684 RESID 10 (F): HA 5.385 5.385 5.730 -0.345 RESID 10 (F): CA 55.893 55.893 53.713 2.180 RESID 10 (F): CB 41.944 41.944 40.596 1.348 RESID 10 (F): H 7.578 7.578 7.671 -0.093 RESID 11 (Q): N 123.516 123.516 120.741 2.775 RESID 11 (Q): HA 4.454 4.454 4.852 -0.398 RESID 11 (Q): CA 55.308 55.308 54.679 0.629 RESID 11 (Q): CB 31.771 31.771 32.995 -1.224 RESID 11 (Q): H 8.653 8.653 9.191 -0.538 RESID 12 (F): N 126.845 126.845 126.279 0.566 RESID 12 (F): HA 5.581 5.581 5.715 -0.134 RESID 12 (F): CA 56.319 56.319 55.353 0.966 RESID 12 (F): CB 42.317 42.317 41.402 0.915 RESID 12 (F): H 8.769 8.769 8.822 -0.053 RESID 13 (T): N 122.078 122.078 123.900 -1.822 RESID 13 (T): HA 4.492 4.492 4.432 0.060 RESID 13 (T): CA 61.111 61.111 61.259 -0.148 RESID 13 (T): CB 71.757 71.757 71.909 -0.152 RESID 13 (T): H 8.724 8.724 9.286 -0.562 RESID 14 (V): N 125.702 125.702 127.626 -1.924 RESID 14 (V): HA 4.492 4.492 4.535 -0.043 RESID 14 (V): CA 60.898 60.898 61.934 -1.036 RESID 14 (V): CB 32.521 32.521 32.868 -0.347 RESID 14 (V): H 8.573 8.573 8.466 0.107 RESID 15 (T): N 121.390 121.390 121.413 -0.023 RESID 15 (T): CA 58.895 58.895 58.561 0.334 RESID 15 (T): CB 68.453 68.453 70.910 -2.457 RESID 15 (T): H 8.888 8.888 8.784 0.104 RESID 17 (D): N 111.883 111.883 116.913 -5.030 RESID 17 (D): HA 4.778 4.778 4.580 0.198 RESID 17 (D): CA 54.190 54.190 54.733 -0.543 RESID 17 (D): CB 41.727 41.727 41.617 0.110 RESID 17 (D): H 7.742 7.742 7.965 -0.223 RESID 18 (G): N 110.771 110.771 106.970 3.801 RESID 18 (G): CA 45.724 45.724 45.089 0.635 RESID 18 (G): H 7.461 7.461 7.895 -0.434 RESID 19 (I): N 115.499 115.499 116.425 -0.926 RESID 19 (I): HA 5.188 5.188 5.326 -0.138 RESID 19 (I): CA 57.857 57.857 59.273 -1.416 RESID 19 (I): CB 42.211 42.211 42.101 0.110 RESID 19 (I): H 8.631 8.631 8.213 0.418 RESID 20 (D): N 123.215 123.215 124.918 -1.703 RESID 20 (D): HA 5.447 5.447 5.102 0.345 RESID 20 (D): CA 53.072 53.072 53.220 -0.148 RESID 20 (D): CB 43.222 43.222 44.006 -0.784 RESID 20 (D): H 8.694 8.694 9.039 -0.345 RESID 21 (L): N 129.031 129.031 122.534 6.497 RESID 21 (L): HA 5.269 5.269 5.271 -0.002 RESID 21 (L): CA 53.764 53.764 53.881 -0.117 RESID 21 (L): CB 45.139 45.139 43.755 1.384 RESID 21 (L): H 9.421 9.421 8.693 0.728 RESID 22 (R): N 124.860 124.860 124.552 0.308 RESID 22 (R): HA 5.385 5.385 4.824 0.561 RESID 22 (R): CA 54.403 54.403 54.885 -0.482 RESID 22 (R): CB 32.840 32.840 33.438 -0.598 RESID 22 (R): H 8.862 8.862 9.183 -0.321 RESID 23 (L): N 122.825 122.825 123.712 -0.887 RESID 23 (L): HA 5.269 5.269 5.184 0.085 RESID 23 (L): CA 52.166 52.166 54.145 -1.980 RESID 23 (L): CB 45.454 45.454 45.183 0.271 RESID 23 (L): H 8.149 8.149 8.514 -0.365 RESID 24 (S): N 118.505 118.505 117.157 1.348 RESID 24 (S): HA 4.189 4.189 4.574 -0.385 RESID 24 (S): CA 57.331 57.331 57.903 -0.572 RESID 24 (S): CB 64.678 64.678 64.678 -0.000 RESID 24 (S): H 8.428 8.428 8.136 0.292 RESID 25 (H): N 120.283 120.283 122.396 -2.113 RESID 25 (H): HA 4.493 4.493 4.238 0.255 RESID 25 (H): CA 59.993 59.993 60.172 -0.179 RESID 25 (H): CB 29.806 29.806 29.855 -0.049 RESID 25 (H): H 8.280 8.280 8.980 -0.700 RESID 26 (E): N 120.235 120.235 119.255 0.980 RESID 26 (E): HA 4.306 4.306 4.084 0.222 RESID 26 (E): CA 58.821 58.821 58.855 -0.034 RESID 26 (E): CB 28.794 28.794 29.203 -0.409 RESID 26 (E): H 8.605 8.605 8.884 -0.279 RESID 27 (A): N 123.290 123.290 122.471 0.819 RESID 27 (A): HA 4.030 4.030 4.013 0.017 RESID 27 (A): CA 55.414 55.414 54.726 0.688 RESID 27 (A): CB 18.678 18.678 18.096 0.582 RESID 27 (A): H 7.939 7.939 7.783 0.156 RESID 28 (L): N 116.982 116.982 118.567 -1.585 RESID 28 (L): HA 3.974 3.974 3.921 0.053 RESID 28 (L): CA 58.076 58.076 57.774 0.302 RESID 28 (L): CB 41.412 41.412 41.493 -0.082 RESID 28 (L): H 8.051 8.051 7.511 0.540 RESID 29 (R): N 119.663 119.663 119.244 0.419 RESID 29 (R): HA 3.968 3.968 3.977 -0.009 RESID 29 (R): CA 59.939 59.939 60.075 -0.136 RESID 29 (R): CB 30.231 30.231 29.927 0.304 RESID 29 (R): H 8.185 8.185 7.677 0.508 RESID 30 (Q): N 116.955 116.955 118.214 -1.259 RESID 30 (Q): HA 4.039 4.039 4.030 0.009 RESID 30 (Q): CA 58.875 58.875 59.097 -0.222 RESID 30 (Q): CB 28.049 28.049 28.792 -0.743 RESID 30 (Q): H 8.097 8.097 7.703 0.394 RESID 31 (I): N 121.761 121.761 121.271 0.490 RESID 31 (I): HA 3.675 3.675 3.832 -0.157 RESID 31 (I): CA 65.204 65.204 65.140 0.064 RESID 31 (I): CB 37.042 37.042 38.233 -1.191 RESID 31 (I): H 8.386 8.386 7.864 0.522 RESID 32 (Y): N 120.917 120.917 121.141 -0.224 RESID 32 (Y): HA 4.128 4.128 4.125 0.003 RESID 32 (Y): CA 60.971 60.971 62.269 -1.298 RESID 32 (Y): CB 38.217 38.217 38.577 -0.360 RESID 32 (Y): H 8.330 8.330 8.327 0.003 RESID 33 (L): N 117.824 117.824 118.480 -0.656 RESID 33 (L): HA 3.853 3.853 3.639 0.214 RESID 33 (L): CA 57.597 57.597 57.931 -0.334 RESID 33 (L): CB 41.731 41.731 41.652 0.079 RESID 33 (L): H 8.446 8.446 7.935 0.511 RESID 34 (S): N 114.939 114.939 114.962 -0.023 RESID 34 (S): HA 4.297 4.297 4.277 0.020 RESID 34 (S): CA 61.643 61.643 61.719 -0.076 RESID 34 (S): CB 63.560 63.560 62.242 1.318 RESID 34 (S): H 8.002 8.002 8.448 -0.446 RESID 35 (G): N 110.407 110.407 109.911 0.496 RESID 35 (G): CA 46.683 46.683 46.348 0.335 RESID 35 (G): H 8.354 8.354 7.679 0.675 RESID 36 (L): N 121.693 121.693 121.624 0.069 RESID 36 (L): HA 4.013 4.013 3.826 0.187 RESID 36 (L): CA 57.118 57.118 57.037 0.081 RESID 36 (L): CB 41.785 41.785 41.474 0.311 RESID 36 (L): H 8.198 8.198 7.482 0.716 RESID 37 (H): N 115.842 115.842 117.100 -1.258 RESID 37 (H): HA 4.564 4.564 4.520 0.044 RESID 37 (H): CA 56.339 56.339 58.762 -2.423 RESID 37 (H): CB 28.900 28.900 29.446 -0.546 RESID 37 (H): H 7.912 7.912 8.145 -0.233 RESID 38 (S): N 114.737 114.737 115.056 -0.319 RESID 38 (S): HA 4.342 4.342 4.304 0.038 RESID 38 (S): CA 59.833 59.833 60.305 -0.472 RESID 38 (S): CB 62.868 62.868 62.027 0.841 RESID 38 (S): H 7.871 7.871 7.818 0.053 RESID 39 (W): N 122.888 122.888 122.366 0.522 RESID 39 (W): HA 4.492 4.492 4.393 0.099 RESID 39 (W): CA 57.916 57.916 57.989 -0.073 RESID 39 (W): CB 29.220 29.220 30.098 -0.878 RESID 39 (W): H 7.968 7.968 7.303 0.665 RESID 40 (K): N 120.822 120.822 120.322 0.500 RESID 40 (K): HA 4.270 4.270 3.951 0.319 RESID 40 (K): CA 56.213 56.213 56.611 -0.398 RESID 40 (K): CB 32.570 32.570 31.531 1.039 RESID 40 (K): H 7.775 7.775 7.699 0.076 RESID 41 (K): N 123.403 123.403 122.628 0.775 RESID 41 (K): HA 4.199 4.199 4.439 -0.240 RESID 41 (K): CA 56.905 56.905 56.123 0.782 RESID 41 (K): CB 32.197 32.197 33.311 -1.114 RESID 41 (K): H 8.087 8.087 8.290 -0.203 N HA C CA CB H RESID 3 (E): 2.612 -0.064 ----- 0.533 -0.226 0.422 RESID 4 (A): -0.685 0.230 ----- -1.628 0.192 -0.233 RESID 5 (H): 0.751 0.018 ----- -0.747 -2.328 0.217 RESID 6 (Q): -1.413 0.210 ----- -1.297 0.712 -0.493 RESID 7 (A): 3.413 -0.159 ----- 0.598 -1.190 0.672 RESID 8 (V): 0.339 -0.340 ----- 0.436 -2.035 -0.362 RESID 9 (A): -0.920 0.400 ----- -0.560 1.867 -0.317 RESID 10 (F): 2.684 -0.345 ----- 2.180 1.348 -0.093 RESID 11 (Q): 2.775 -0.398 ----- 0.629 -1.224 -0.538 RESID 12 (F): 0.566 -0.134 ----- 0.966 0.915 -0.053 RESID 13 (T): -1.822 0.060 ----- -0.148 -0.152 -0.562 RESID 14 (V): -1.924 -0.043 ----- -1.036 -0.347 0.107 RESID 15 (T): -0.023 ----- ----- 0.334 -2.457 0.104 RESID 17 (D): -5.030 0.198 ----- -0.543 0.110 -0.223 RESID 18 (G): 3.801 ----- ----- 0.635 ----- -0.434 RESID 19 (I): -0.926 -0.138 ----- -1.416 0.110 0.418 RESID 20 (D): -1.703 0.345 ----- -0.148 -0.784 -0.345 RESID 21 (L): 6.497 -0.002 ----- -0.117 1.384 0.728 RESID 22 (R): 0.308 0.561 ----- -0.482 -0.598 -0.321 RESID 23 (L): -0.887 0.085 ----- -1.980 0.271 -0.365 RESID 24 (S): 1.348 -0.385 ----- -0.572 -0.000 0.292 RESID 25 (H): -2.113 0.255 ----- -0.179 -0.049 -0.700 RESID 26 (E): 0.980 0.222 ----- -0.034 -0.409 -0.279 RESID 27 (A): 0.819 0.017 ----- 0.688 0.582 0.156 RESID 28 (L): -1.585 0.053 ----- 0.302 -0.082 0.540 RESID 29 (R): 0.419 -0.009 ----- -0.136 0.304 0.508 RESID 30 (Q): -1.259 0.009 ----- -0.222 -0.743 0.394 RESID 31 (I): 0.490 -0.157 ----- 0.064 -1.191 0.522 RESID 32 (Y): -0.224 0.003 ----- -1.298 -0.360 0.003 RESID 33 (L): -0.656 0.214 ----- -0.334 0.079 0.511 RESID 34 (S): -0.023 0.020 ----- -0.076 1.318 -0.446 RESID 35 (G): 0.496 ----- ----- 0.335 ----- 0.675 RESID 36 (L): 0.069 0.187 ----- 0.081 0.311 0.716 RESID 37 (H): -1.258 0.044 ----- -2.423 -0.546 -0.233 RESID 38 (S): -0.319 0.038 ----- -0.472 0.841 0.053 RESID 39 (W): 0.522 0.099 ----- -0.073 -0.878 0.665 RESID 40 (K): 0.500 0.319 ----- -0.398 1.039 0.076 RESID 41 (K): 0.775 -0.240 ----- 0.782 -1.114 -0.203 DATA CS_STAT_INFO N RMS: 2.037 ppm Count: 39 Average Difference: -0.287 +/- 2.043 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 40 Average Difference: -0.020 +/- 0.295 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: 0.887 ppm Count: 39 Average Difference: 0.220 +/- 0.870 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 37 Average Difference: 0.135 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 39 Average Difference: -0.052 +/- 0.425 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 123.389 3.971 RESID 2 (A): HA 4.329 4.329 4.200 0.129 RESID 2 (A): CA 52.379 52.379 53.058 -0.679 RESID 2 (A): CB 19.051 19.051 18.882 0.169 RESID 2 (A): H 8.637 8.637 8.068 0.569 RESID 3 (E): N 121.660 121.660 119.833 1.827 RESID 3 (E): HA 4.217 4.217 4.321 -0.104 RESID 3 (E): CA 56.479 56.479 55.622 0.857 RESID 3 (E): CB 30.019 30.019 30.149 -0.130 RESID 3 (E): H 8.421 8.421 8.191 0.230 RESID 4 (A): N 125.777 125.777 127.025 -1.248 RESID 4 (A): HA 4.262 4.262 4.398 -0.136 RESID 4 (A): CA 52.220 52.220 52.486 -0.266 RESID 4 (A): CB 19.104 19.104 19.826 -0.722 RESID 4 (A): H 8.306 8.306 8.246 0.060 RESID 5 (H): N 118.168 118.168 120.287 -2.119 RESID 5 (H): HA 4.706 4.706 4.800 -0.094 RESID 5 (H): CA 54.669 54.669 55.873 -1.204 RESID 5 (H): CB 28.847 28.847 30.843 -1.996 RESID 5 (H): H 8.431 8.431 8.525 -0.094 RESID 6 (Q): N 122.323 122.323 123.905 -1.582 RESID 6 (Q): HA 4.339 4.339 4.499 -0.160 RESID 6 (Q): CA 55.734 55.734 54.938 0.797 RESID 6 (Q): CB 29.593 29.593 31.564 -1.971 RESID 6 (Q): H 8.337 8.337 8.048 0.289 RESID 7 (A): N 126.205 126.205 124.481 1.724 RESID 7 (A): HA 4.349 4.349 4.580 -0.231 RESID 7 (A): CA 52.060 52.060 51.371 0.689 RESID 7 (A): CB 19.264 19.264 19.651 -0.387 RESID 7 (A): H 8.374 8.374 8.262 0.112 RESID 8 (V): N 121.228 121.228 119.881 1.347 RESID 8 (V): HA 3.965 3.965 4.533 -0.568 RESID 8 (V): CA 62.176 62.176 61.358 0.817 RESID 8 (V): CB 32.308 32.308 32.984 -0.676 RESID 8 (V): H 8.200 8.200 8.413 -0.213 RESID 9 (A): N 128.767 128.767 128.965 -0.198 RESID 9 (A): HA 4.412 4.412 4.500 -0.088 RESID 9 (A): CA 53.338 53.338 53.154 0.184 RESID 9 (A): CB 20.225 20.225 19.642 0.583 RESID 9 (A): H 8.324 8.324 8.740 -0.416 RESID 10 (F): N 115.148 115.148 115.727 -0.579 RESID 10 (F): HA 5.385 5.385 5.768 -0.383 RESID 10 (F): CA 55.893 55.893 54.069 1.823 RESID 10 (F): CB 41.944 41.944 40.698 1.246 RESID 10 (F): H 7.578 7.578 7.978 -0.400 RESID 11 (Q): N 123.516 123.516 122.704 0.812 RESID 11 (Q): HA 4.454 4.454 4.554 -0.100 RESID 11 (Q): CA 55.308 55.308 54.440 0.868 RESID 11 (Q): CB 31.771 31.771 32.825 -1.054 RESID 11 (Q): H 8.653 8.653 9.075 -0.422 RESID 12 (F): N 126.845 126.845 126.863 -0.018 RESID 12 (F): HA 5.581 5.581 5.615 -0.034 RESID 12 (F): CA 56.319 56.319 55.041 1.278 RESID 12 (F): CB 42.317 42.317 41.207 1.110 RESID 12 (F): H 8.769 8.769 8.587 0.182 RESID 13 (T): N 122.078 122.078 121.477 0.601 RESID 13 (T): HA 4.492 4.492 4.371 0.121 RESID 13 (T): CA 61.111 61.111 60.937 0.174 RESID 13 (T): CB 71.757 71.757 71.544 0.213 RESID 13 (T): H 8.724 8.724 9.249 -0.525 RESID 14 (V): N 125.702 125.702 126.723 -1.021 RESID 14 (V): HA 4.492 4.492 4.533 -0.041 RESID 14 (V): CA 60.898 60.898 61.654 -0.756 RESID 14 (V): CB 32.521 32.521 32.433 0.088 RESID 14 (V): H 8.573 8.573 8.431 0.142 RESID 15 (T): N 121.390 121.390 122.798 -1.408 RESID 15 (T): CA 58.895 58.895 58.729 0.166 RESID 15 (T): CB 68.453 68.453 69.060 -0.607 RESID 15 (T): H 8.888 8.888 8.828 0.060 RESID 17 (D): N 111.883 111.883 117.559 -5.676 RESID 17 (D): HA 4.778 4.778 4.635 0.143 RESID 17 (D): CA 54.190 54.190 54.327 -0.137 RESID 17 (D): CB 41.727 41.727 41.279 0.448 RESID 17 (D): H 7.742 7.742 8.384 -0.642 RESID 18 (G): N 110.771 110.771 107.222 3.549 RESID 18 (G): CA 45.724 45.724 45.108 0.616 RESID 18 (G): H 7.461 7.461 7.844 -0.383 RESID 19 (I): N 115.499 115.499 116.546 -1.047 RESID 19 (I): HA 5.188 5.188 5.305 -0.117 RESID 19 (I): CA 57.857 57.857 59.321 -1.464 RESID 19 (I): CB 42.211 42.211 42.048 0.163 RESID 19 (I): H 8.631 8.631 8.226 0.405 RESID 20 (D): N 123.215 123.215 124.371 -1.156 RESID 20 (D): HA 5.447 5.447 5.116 0.331 RESID 20 (D): CA 53.072 53.072 53.221 -0.149 RESID 20 (D): CB 43.222 43.222 44.864 -1.642 RESID 20 (D): H 8.694 8.694 9.059 -0.365 RESID 21 (L): N 129.031 129.031 122.364 6.667 RESID 21 (L): HA 5.269 5.269 5.346 -0.077 RESID 21 (L): CA 53.764 53.764 54.471 -0.707 RESID 21 (L): CB 45.139 45.139 44.904 0.235 RESID 21 (L): H 9.421 9.421 8.624 0.797 RESID 22 (R): N 124.860 124.860 124.448 0.412 RESID 22 (R): HA 5.385 5.385 4.875 0.510 RESID 22 (R): CA 54.403 54.403 54.925 -0.522 RESID 22 (R): CB 32.840 32.840 33.067 -0.227 RESID 22 (R): H 8.862 8.862 9.091 -0.229 RESID 23 (L): N 122.825 122.825 123.434 -0.609 RESID 23 (L): HA 5.269 5.269 5.285 -0.016 RESID 23 (L): CA 52.166 52.166 53.907 -1.741 RESID 23 (L): CB 45.454 45.454 45.550 -0.096 RESID 23 (L): H 8.149 8.149 8.619 -0.470 RESID 24 (S): N 118.505 118.505 118.537 -0.032 RESID 24 (S): HA 4.189 4.189 4.585 -0.396 RESID 24 (S): CA 57.331 57.331 57.645 -0.314 RESID 24 (S): CB 64.678 64.678 65.297 -0.619 RESID 24 (S): H 8.428 8.428 8.601 -0.173 RESID 25 (H): N 120.283 120.283 122.205 -1.922 RESID 25 (H): HA 4.493 4.493 4.274 0.219 RESID 25 (H): CA 59.993 59.993 58.888 1.105 RESID 25 (H): CB 29.806 29.806 29.783 0.023 RESID 25 (H): H 8.280 8.280 8.766 -0.486 RESID 26 (E): N 120.235 120.235 120.142 0.093 RESID 26 (E): HA 4.306 4.306 4.100 0.206 RESID 26 (E): CA 58.821 58.821 58.690 0.131 RESID 26 (E): CB 28.794 28.794 29.522 -0.728 RESID 26 (E): H 8.605 8.605 7.953 0.652 RESID 27 (A): N 123.290 123.290 122.133 1.157 RESID 27 (A): HA 4.030 4.030 4.123 -0.093 RESID 27 (A): CA 55.414 55.414 54.983 0.431 RESID 27 (A): CB 18.678 18.678 18.284 0.394 RESID 27 (A): H 7.939 7.939 7.814 0.125 RESID 28 (L): N 116.982 116.982 118.926 -1.944 RESID 28 (L): HA 3.974 3.974 4.013 -0.039 RESID 28 (L): CA 58.076 58.076 57.616 0.460 RESID 28 (L): CB 41.412 41.412 41.550 -0.138 RESID 28 (L): H 8.051 8.051 7.629 0.422 RESID 29 (R): N 119.663 119.663 119.854 -0.191 RESID 29 (R): HA 3.968 3.968 3.954 0.014 RESID 29 (R): CA 59.939 59.939 59.877 0.062 RESID 29 (R): CB 30.231 30.231 30.022 0.209 RESID 29 (R): H 8.185 8.185 7.757 0.428 RESID 30 (Q): N 116.955 116.955 118.754 -1.799 RESID 30 (Q): HA 4.039 4.039 4.161 -0.122 RESID 30 (Q): CA 58.875 58.875 58.944 -0.070 RESID 30 (Q): CB 28.049 28.049 28.249 -0.200 RESID 30 (Q): H 8.097 8.097 7.802 0.295 RESID 31 (I): N 121.761 121.761 121.109 0.652 RESID 31 (I): HA 3.675 3.675 3.723 -0.048 RESID 31 (I): CA 65.204 65.204 64.835 0.368 RESID 31 (I): CB 37.042 37.042 37.445 -0.403 RESID 31 (I): H 8.386 8.386 7.796 0.590 RESID 32 (Y): N 120.917 120.917 121.020 -0.103 RESID 32 (Y): HA 4.128 4.128 4.111 0.017 RESID 32 (Y): CA 60.971 60.971 62.540 -1.569 RESID 32 (Y): CB 38.217 38.217 38.455 -0.237 RESID 32 (Y): H 8.330 8.330 8.359 -0.029 RESID 33 (L): N 117.824 117.824 118.834 -1.010 RESID 33 (L): HA 3.853 3.853 3.692 0.161 RESID 33 (L): CA 57.597 57.597 58.080 -0.482 RESID 33 (L): CB 41.731 41.731 41.649 0.082 RESID 33 (L): H 8.446 8.446 7.809 0.637 RESID 34 (S): N 114.939 114.939 114.898 0.041 RESID 34 (S): HA 4.297 4.297 4.172 0.125 RESID 34 (S): CA 61.643 61.643 62.201 -0.558 RESID 34 (S): CB 63.560 63.560 62.855 0.705 RESID 34 (S): H 8.002 8.002 8.653 -0.651 RESID 35 (G): N 110.407 110.407 110.546 -0.139 RESID 35 (G): CA 46.683 46.683 46.742 -0.060 RESID 35 (G): H 8.354 8.354 8.236 0.118 RESID 36 (L): N 121.693 121.693 123.095 -1.402 RESID 36 (L): HA 4.013 4.013 3.825 0.188 RESID 36 (L): CA 57.118 57.118 57.436 -0.318 RESID 36 (L): CB 41.785 41.785 41.429 0.356 RESID 36 (L): H 8.198 8.198 8.070 0.128 RESID 37 (H): N 115.842 115.842 116.629 -0.787 RESID 37 (H): HA 4.564 4.564 4.416 0.148 RESID 37 (H): CA 56.339 56.339 59.005 -2.666 RESID 37 (H): CB 28.900 28.900 29.886 -0.986 RESID 37 (H): H 7.912 7.912 7.973 -0.061 RESID 38 (S): N 114.737 114.737 114.826 -0.089 RESID 38 (S): HA 4.342 4.342 4.262 0.080 RESID 38 (S): CA 59.833 59.833 61.011 -1.178 RESID 38 (S): CB 62.868 62.868 63.248 -0.380 RESID 38 (S): H 7.871 7.871 7.708 0.163 RESID 39 (W): N 122.888 122.888 122.015 0.873 RESID 39 (W): HA 4.492 4.492 4.430 0.062 RESID 39 (W): CA 57.916 57.916 57.955 -0.039 RESID 39 (W): CB 29.220 29.220 30.205 -0.985 RESID 39 (W): H 7.968 7.968 7.878 0.090 RESID 40 (K): N 120.822 120.822 117.312 3.510 RESID 40 (K): HA 4.270 4.270 3.812 0.458 RESID 40 (K): CA 56.213 56.213 56.942 -0.729 RESID 40 (K): CB 32.570 32.570 32.650 -0.080 RESID 40 (K): H 7.775 7.775 7.537 0.238 RESID 41 (K): N 123.403 123.403 122.386 1.017 RESID 41 (K): HA 4.199 4.199 4.095 0.104 RESID 41 (K): CA 56.905 56.905 55.903 1.002 RESID 41 (K): CB 32.197 32.197 32.860 -0.663 RESID 41 (K): H 8.087 8.087 8.249 -0.162 N HA C CA CB H RESID 3 (E): 1.827 -0.104 ----- 0.857 -0.130 0.230 RESID 4 (A): -1.248 -0.136 ----- -0.266 -0.722 0.060 RESID 5 (H): -2.119 -0.094 ----- -1.204 -1.996 -0.094 RESID 6 (Q): -1.582 -0.160 ----- 0.797 -1.971 0.289 RESID 7 (A): 1.724 -0.231 ----- 0.689 -0.387 0.112 RESID 8 (V): 1.347 -0.568 ----- 0.817 -0.676 -0.213 RESID 9 (A): -0.198 -0.088 ----- 0.184 0.583 -0.416 RESID 10 (F): -0.579 -0.383 ----- 1.823 1.246 -0.400 RESID 11 (Q): 0.812 -0.100 ----- 0.868 -1.054 -0.422 RESID 12 (F): -0.018 -0.034 ----- 1.278 1.110 0.182 RESID 13 (T): 0.601 0.121 ----- 0.174 0.213 -0.525 RESID 14 (V): -1.021 -0.041 ----- -0.756 0.088 0.142 RESID 15 (T): -1.408 ----- ----- 0.166 -0.607 0.060 RESID 17 (D): -5.676 0.143 ----- -0.137 0.448 -0.642 RESID 18 (G): 3.549 ----- ----- 0.616 ----- -0.383 RESID 19 (I): -1.047 -0.117 ----- -1.464 0.163 0.405 RESID 20 (D): -1.156 0.331 ----- -0.149 -1.642 -0.365 RESID 21 (L): 6.667 -0.077 ----- -0.707 0.235 0.797 RESID 22 (R): 0.412 0.510 ----- -0.522 -0.227 -0.229 RESID 23 (L): -0.609 -0.016 ----- -1.741 -0.096 -0.470 RESID 24 (S): -0.032 -0.396 ----- -0.314 -0.619 -0.173 RESID 25 (H): -1.922 0.219 ----- 1.105 0.023 -0.486 RESID 26 (E): 0.093 0.206 ----- 0.131 -0.728 0.652 RESID 27 (A): 1.157 -0.093 ----- 0.431 0.394 0.125 RESID 28 (L): -1.944 -0.039 ----- 0.460 -0.138 0.422 RESID 29 (R): -0.191 0.014 ----- 0.062 0.209 0.428 RESID 30 (Q): -1.799 -0.122 ----- -0.070 -0.200 0.295 RESID 31 (I): 0.652 -0.048 ----- 0.368 -0.403 0.590 RESID 32 (Y): -0.103 0.017 ----- -1.569 -0.237 -0.029 RESID 33 (L): -1.010 0.161 ----- -0.482 0.082 0.637 RESID 34 (S): 0.041 0.125 ----- -0.558 0.705 -0.651 RESID 35 (G): -0.139 ----- ----- -0.060 ----- 0.118 RESID 36 (L): -1.402 0.188 ----- -0.318 0.356 0.128 RESID 37 (H): -0.787 0.148 ----- -2.666 -0.986 -0.061 RESID 38 (S): -0.089 0.080 ----- -1.178 -0.380 0.163 RESID 39 (W): 0.873 0.062 ----- -0.039 -0.985 0.090 RESID 40 (K): 3.510 0.458 ----- -0.729 -0.080 0.238 RESID 41 (K): 1.017 0.104 ----- 1.002 -0.663 -0.162 DATA CS_STAT_INFO N RMS: 2.022 ppm Count: 39 Average Difference: -0.056 +/- 2.047 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 40 Average Difference: 0.010 +/- 0.290 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: 39 Average Difference: 0.097 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 0.759 ppm Count: 37 Average Difference: 0.241 +/- 0.729 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 39 Average Difference: -0.026 +/- 0.384 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 123.872 3.488 RESID 2 (A): HA 4.329 4.329 4.714 -0.385 RESID 2 (A): CA 52.379 52.379 51.919 0.460 RESID 2 (A): CB 19.051 19.051 20.638 -1.587 RESID 2 (A): H 8.637 8.637 8.060 0.577 RESID 3 (E): N 121.660 121.660 120.804 0.856 RESID 3 (E): HA 4.217 4.217 4.466 -0.249 RESID 3 (E): CA 56.479 56.479 56.966 -0.487 RESID 3 (E): CB 30.019 30.019 30.250 -0.232 RESID 3 (E): H 8.421 8.421 8.563 -0.142 RESID 4 (A): N 125.777 125.777 128.610 -2.833 RESID 4 (A): HA 4.262 4.262 4.105 0.157 RESID 4 (A): CA 52.220 52.220 53.201 -0.981 RESID 4 (A): CB 19.104 19.104 18.907 0.197 RESID 4 (A): H 8.306 8.306 8.693 -0.387 RESID 5 (H): N 118.168 118.168 116.937 1.231 RESID 5 (H): HA 4.706 4.706 4.752 -0.046 RESID 5 (H): CA 54.669 54.669 54.988 -0.319 RESID 5 (H): CB 28.847 28.847 31.470 -2.623 RESID 5 (H): H 8.431 8.431 7.841 0.590 RESID 6 (Q): N 122.323 122.323 119.295 3.028 RESID 6 (Q): HA 4.339 4.339 4.482 -0.143 RESID 6 (Q): CA 55.734 55.734 56.422 -0.688 RESID 6 (Q): CB 29.593 29.593 29.341 0.252 RESID 6 (Q): H 8.337 8.337 8.604 -0.267 RESID 7 (A): N 126.205 126.205 128.747 -2.542 RESID 7 (A): HA 4.349 4.349 4.679 -0.330 RESID 7 (A): CA 52.060 52.060 51.816 0.243 RESID 7 (A): CB 19.264 19.264 21.314 -2.050 RESID 7 (A): H 8.374 8.374 8.669 -0.295 RESID 8 (V): N 121.228 121.228 121.057 0.171 RESID 8 (V): HA 3.965 3.965 4.404 -0.439 RESID 8 (V): CA 62.176 62.176 61.938 0.238 RESID 8 (V): CB 32.308 32.308 34.856 -2.548 RESID 8 (V): H 8.200 8.200 8.400 -0.200 RESID 9 (A): N 128.767 128.767 130.027 -1.260 RESID 9 (A): HA 4.412 4.412 4.319 0.093 RESID 9 (A): CA 53.338 53.338 53.843 -0.505 RESID 9 (A): CB 20.225 20.225 19.659 0.566 RESID 9 (A): H 8.324 8.324 8.746 -0.422 RESID 10 (F): N 115.148 115.148 114.084 1.064 RESID 10 (F): HA 5.385 5.385 5.706 -0.321 RESID 10 (F): CA 55.893 55.893 53.971 1.922 RESID 10 (F): CB 41.944 41.944 41.097 0.847 RESID 10 (F): H 7.578 7.578 7.941 -0.363 RESID 11 (Q): N 123.516 123.516 122.710 0.806 RESID 11 (Q): HA 4.454 4.454 4.523 -0.069 RESID 11 (Q): CA 55.308 55.308 54.061 1.247 RESID 11 (Q): CB 31.771 31.771 33.336 -1.565 RESID 11 (Q): H 8.653 8.653 9.043 -0.390 RESID 12 (F): N 126.845 126.845 127.499 -0.654 RESID 12 (F): HA 5.581 5.581 5.667 -0.086 RESID 12 (F): CA 56.319 56.319 55.185 1.134 RESID 12 (F): CB 42.317 42.317 40.882 1.435 RESID 12 (F): H 8.769 8.769 8.635 0.134 RESID 13 (T): N 122.078 122.078 124.182 -2.104 RESID 13 (T): HA 4.492 4.492 4.309 0.183 RESID 13 (T): CA 61.111 61.111 61.100 0.011 RESID 13 (T): CB 71.757 71.757 71.430 0.327 RESID 13 (T): H 8.724 8.724 9.180 -0.456 RESID 14 (V): N 125.702 125.702 126.813 -1.111 RESID 14 (V): HA 4.492 4.492 4.482 0.010 RESID 14 (V): CA 60.898 60.898 61.490 -0.592 RESID 14 (V): CB 32.521 32.521 32.297 0.224 RESID 14 (V): H 8.573 8.573 8.430 0.143 RESID 15 (T): N 121.390 121.390 120.789 0.601 RESID 15 (T): CA 58.895 58.895 58.488 0.407 RESID 15 (T): CB 68.453 68.453 69.990 -1.537 RESID 15 (T): H 8.888 8.888 8.885 0.003 RESID 17 (D): N 111.883 111.883 116.313 -4.430 RESID 17 (D): HA 4.778 4.778 4.614 0.164 RESID 17 (D): CA 54.190 54.190 53.666 0.524 RESID 17 (D): CB 41.727 41.727 41.562 0.165 RESID 17 (D): H 7.742 7.742 8.211 -0.469 RESID 18 (G): N 110.771 110.771 107.234 3.537 RESID 18 (G): CA 45.724 45.724 45.042 0.682 RESID 18 (G): H 7.461 7.461 7.930 -0.469 RESID 19 (I): N 115.499 115.499 116.676 -1.177 RESID 19 (I): HA 5.188 5.188 5.269 -0.081 RESID 19 (I): CA 57.857 57.857 59.235 -1.378 RESID 19 (I): CB 42.211 42.211 42.199 0.012 RESID 19 (I): H 8.631 8.631 8.233 0.398 RESID 20 (D): N 123.215 123.215 123.065 0.150 RESID 20 (D): HA 5.447 5.447 5.067 0.380 RESID 20 (D): CA 53.072 53.072 52.794 0.278 RESID 20 (D): CB 43.222 43.222 44.428 -1.206 RESID 20 (D): H 8.694 8.694 8.938 -0.244 RESID 21 (L): N 129.031 129.031 123.883 5.148 RESID 21 (L): HA 5.269 5.269 5.312 -0.043 RESID 21 (L): CA 53.764 53.764 53.686 0.078 RESID 21 (L): CB 45.139 45.139 44.862 0.277 RESID 21 (L): H 9.421 9.421 8.605 0.816 RESID 22 (R): N 124.860 124.860 125.151 -0.291 RESID 22 (R): HA 5.385 5.385 4.711 0.674 RESID 22 (R): CA 54.403 54.403 54.927 -0.524 RESID 22 (R): CB 32.840 32.840 33.269 -0.429 RESID 22 (R): H 8.862 8.862 9.105 -0.243 RESID 23 (L): N 122.825 122.825 125.431 -2.606 RESID 23 (L): HA 5.269 5.269 5.197 0.072 RESID 23 (L): CA 52.166 52.166 53.768 -1.602 RESID 23 (L): CB 45.454 45.454 45.645 -0.191 RESID 23 (L): H 8.149 8.149 8.578 -0.429 RESID 24 (S): N 118.505 118.505 117.435 1.070 RESID 24 (S): HA 4.189 4.189 4.641 -0.452 RESID 24 (S): CA 57.331 57.331 57.261 0.070 RESID 24 (S): CB 64.678 64.678 65.476 -0.798 RESID 24 (S): H 8.428 8.428 8.308 0.120 RESID 25 (H): N 120.283 120.283 122.147 -1.864 RESID 25 (H): HA 4.493 4.493 4.253 0.240 RESID 25 (H): CA 59.993 59.993 60.409 -0.416 RESID 25 (H): CB 29.806 29.806 29.704 0.102 RESID 25 (H): H 8.280 8.280 9.025 -0.745 RESID 26 (E): N 120.235 120.235 119.542 0.693 RESID 26 (E): HA 4.306 4.306 4.101 0.205 RESID 26 (E): CA 58.821 58.821 58.983 -0.163 RESID 26 (E): CB 28.794 28.794 29.284 -0.490 RESID 26 (E): H 8.605 8.605 8.789 -0.184 RESID 27 (A): N 123.290 123.290 122.474 0.816 RESID 27 (A): HA 4.030 4.030 4.121 -0.091 RESID 27 (A): CA 55.414 55.414 54.920 0.494 RESID 27 (A): CB 18.678 18.678 18.273 0.405 RESID 27 (A): H 7.939 7.939 7.667 0.272 RESID 28 (L): N 116.982 116.982 118.982 -2.000 RESID 28 (L): HA 3.974 3.974 3.971 0.003 RESID 28 (L): CA 58.076 58.076 57.650 0.426 RESID 28 (L): CB 41.412 41.412 41.550 -0.138 RESID 28 (L): H 8.051 8.051 7.548 0.503 RESID 29 (R): N 119.663 119.663 119.645 0.018 RESID 29 (R): HA 3.968 3.968 3.958 0.010 RESID 29 (R): CA 59.939 59.939 59.860 0.079 RESID 29 (R): CB 30.231 30.231 29.989 0.242 RESID 29 (R): H 8.185 8.185 7.667 0.518 RESID 30 (Q): N 116.955 116.955 118.655 -1.700 RESID 30 (Q): HA 4.039 4.039 4.116 -0.077 RESID 30 (Q): CA 58.875 58.875 58.849 0.026 RESID 30 (Q): CB 28.049 28.049 28.697 -0.648 RESID 30 (Q): H 8.097 8.097 7.724 0.373 RESID 31 (I): N 121.761 121.761 121.033 0.728 RESID 31 (I): HA 3.675 3.675 3.837 -0.162 RESID 31 (I): CA 65.204 65.204 64.523 0.681 RESID 31 (I): CB 37.042 37.042 37.526 -0.484 RESID 31 (I): H 8.386 8.386 7.761 0.625 RESID 32 (Y): N 120.917 120.917 121.161 -0.244 RESID 32 (Y): HA 4.128 4.128 4.105 0.023 RESID 32 (Y): CA 60.971 60.971 62.600 -1.629 RESID 32 (Y): CB 38.217 38.217 38.490 -0.274 RESID 32 (Y): H 8.330 8.330 8.348 -0.018 RESID 33 (L): N 117.824 117.824 118.841 -1.017 RESID 33 (L): HA 3.853 3.853 3.793 0.060 RESID 33 (L): CA 57.597 57.597 58.539 -0.942 RESID 33 (L): CB 41.731 41.731 41.791 -0.060 RESID 33 (L): H 8.446 8.446 7.880 0.566 RESID 34 (S): N 114.939 114.939 114.987 -0.048 RESID 34 (S): HA 4.297 4.297 4.182 0.115 RESID 34 (S): CA 61.643 61.643 61.987 -0.344 RESID 34 (S): CB 63.560 63.560 62.654 0.906 RESID 34 (S): H 8.002 8.002 8.570 -0.568 RESID 35 (G): N 110.407 110.407 110.829 -0.422 RESID 35 (G): CA 46.683 46.683 46.553 0.130 RESID 35 (G): H 8.354 8.354 7.845 0.509 RESID 36 (L): N 121.693 121.693 121.608 0.085 RESID 36 (L): HA 4.013 4.013 3.870 0.143 RESID 36 (L): CA 57.118 57.118 57.157 -0.039 RESID 36 (L): CB 41.785 41.785 41.623 0.162 RESID 36 (L): H 8.198 8.198 7.531 0.667 RESID 37 (H): N 115.842 115.842 117.382 -1.540 RESID 37 (H): HA 4.564 4.564 4.527 0.037 RESID 37 (H): CA 56.339 56.339 59.410 -3.071 RESID 37 (H): CB 28.900 28.900 29.720 -0.820 RESID 37 (H): H 7.912 7.912 8.152 -0.240 RESID 38 (S): N 114.737 114.737 114.689 0.048 RESID 38 (S): HA 4.342 4.342 4.280 0.062 RESID 38 (S): CA 59.833 59.833 60.399 -0.566 RESID 38 (S): CB 62.868 62.868 62.387 0.481 RESID 38 (S): H 7.871 7.871 7.805 0.066 RESID 39 (W): N 122.888 122.888 122.305 0.583 RESID 39 (W): HA 4.492 4.492 4.406 0.086 RESID 39 (W): CA 57.916 57.916 58.200 -0.284 RESID 39 (W): CB 29.220 29.220 30.076 -0.856 RESID 39 (W): H 7.968 7.968 7.318 0.650 RESID 40 (K): N 120.822 120.822 120.586 0.236 RESID 40 (K): HA 4.270 4.270 3.819 0.451 RESID 40 (K): CA 56.213 56.213 56.118 0.095 RESID 40 (K): CB 32.570 32.570 33.164 -0.595 RESID 40 (K): H 7.775 7.775 7.716 0.059 RESID 41 (K): N 123.403 123.403 124.976 -1.573 RESID 41 (K): HA 4.199 4.199 4.137 0.062 RESID 41 (K): CA 56.905 56.905 56.825 0.080 RESID 41 (K): CB 32.197 32.197 32.774 -0.577 RESID 41 (K): H 8.087 8.087 8.190 -0.102 N HA C CA CB H RESID 3 (E): 0.856 -0.249 ----- -0.487 -0.232 -0.142 RESID 4 (A): -2.833 0.157 ----- -0.981 0.197 -0.387 RESID 5 (H): 1.231 -0.046 ----- -0.319 -2.623 0.590 RESID 6 (Q): 3.028 -0.143 ----- -0.688 0.252 -0.267 RESID 7 (A): -2.542 -0.330 ----- 0.243 -2.050 -0.295 RESID 8 (V): 0.171 -0.439 ----- 0.238 -2.548 -0.200 RESID 9 (A): -1.260 0.093 ----- -0.505 0.566 -0.422 RESID 10 (F): 1.064 -0.321 ----- 1.922 0.847 -0.363 RESID 11 (Q): 0.806 -0.069 ----- 1.247 -1.565 -0.390 RESID 12 (F): -0.654 -0.086 ----- 1.134 1.435 0.134 RESID 13 (T): -2.104 0.183 ----- 0.011 0.327 -0.456 RESID 14 (V): -1.111 0.010 ----- -0.592 0.224 0.143 RESID 15 (T): 0.601 ----- ----- 0.407 -1.537 0.003 RESID 17 (D): -4.430 0.164 ----- 0.524 0.165 -0.469 RESID 18 (G): 3.537 ----- ----- 0.682 ----- -0.469 RESID 19 (I): -1.177 -0.081 ----- -1.378 0.012 0.398 RESID 20 (D): 0.150 0.380 ----- 0.278 -1.206 -0.244 RESID 21 (L): 5.148 -0.043 ----- 0.078 0.277 0.816 RESID 22 (R): -0.291 0.674 ----- -0.524 -0.429 -0.243 RESID 23 (L): -2.606 0.072 ----- -1.602 -0.191 -0.429 RESID 24 (S): 1.070 -0.452 ----- 0.070 -0.798 0.120 RESID 25 (H): -1.864 0.240 ----- -0.416 0.102 -0.745 RESID 26 (E): 0.693 0.205 ----- -0.163 -0.490 -0.184 RESID 27 (A): 0.816 -0.091 ----- 0.494 0.405 0.272 RESID 28 (L): -2.000 0.003 ----- 0.426 -0.138 0.503 RESID 29 (R): 0.018 0.010 ----- 0.079 0.242 0.518 RESID 30 (Q): -1.700 -0.077 ----- 0.026 -0.648 0.373 RESID 31 (I): 0.728 -0.162 ----- 0.681 -0.484 0.625 RESID 32 (Y): -0.244 0.023 ----- -1.629 -0.274 -0.018 RESID 33 (L): -1.017 0.060 ----- -0.942 -0.060 0.566 RESID 34 (S): -0.048 0.115 ----- -0.344 0.906 -0.568 RESID 35 (G): -0.422 ----- ----- 0.130 ----- 0.509 RESID 36 (L): 0.085 0.143 ----- -0.039 0.162 0.667 RESID 37 (H): -1.540 0.037 ----- -3.071 -0.820 -0.240 RESID 38 (S): 0.048 0.062 ----- -0.566 0.481 0.066 RESID 39 (W): 0.583 0.086 ----- -0.284 -0.856 0.650 RESID 40 (K): 0.236 0.451 ----- 0.095 -0.595 0.059 RESID 41 (K): -1.573 0.062 ----- 0.080 -0.577 -0.102 DATA CS_STAT_INFO N RMS: 1.857 ppm Count: 39 Average Difference: 0.130 +/- 1.877 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 40 Average Difference: 0.005 +/- 0.303 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: 0.871 ppm Count: 39 Average Difference: 0.134 +/- 0.872 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 37 Average Difference: 0.354 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 39 Average Difference: -0.025 +/- 0.425 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 123.522 3.838 RESID 2 (A): HA 4.329 4.329 4.480 -0.151 RESID 2 (A): CA 52.379 52.379 54.241 -1.862 RESID 2 (A): CB 19.051 19.051 18.544 0.506 RESID 2 (A): H 8.637 8.637 8.394 0.243 RESID 3 (E): N 121.660 121.660 119.788 1.872 RESID 3 (E): HA 4.217 4.217 4.128 0.089 RESID 3 (E): CA 56.479 56.479 58.294 -1.815 RESID 3 (E): CB 30.019 30.019 29.197 0.822 RESID 3 (E): H 8.421 8.421 8.807 -0.386 RESID 4 (A): N 125.777 125.777 120.680 5.097 RESID 4 (A): HA 4.262 4.262 4.033 0.229 RESID 4 (A): CA 52.220 52.220 54.319 -2.099 RESID 4 (A): CB 19.104 19.104 18.531 0.573 RESID 4 (A): H 8.306 8.306 7.508 0.798 RESID 5 (H): N 118.168 118.168 116.001 2.167 RESID 5 (H): HA 4.706 4.706 4.405 0.301 RESID 5 (H): CA 54.669 54.669 58.250 -3.581 RESID 5 (H): CB 28.847 28.847 29.822 -0.975 RESID 5 (H): H 8.431 8.431 7.564 0.867 RESID 6 (Q): N 122.323 122.323 119.095 3.228 RESID 6 (Q): HA 4.339 4.339 4.343 -0.004 RESID 6 (Q): CA 55.734 55.734 55.410 0.325 RESID 6 (Q): CB 29.593 29.593 29.153 0.440 RESID 6 (Q): H 8.337 8.337 7.723 0.614 RESID 7 (A): N 126.205 126.205 126.915 -0.710 RESID 7 (A): HA 4.349 4.349 4.317 0.032 RESID 7 (A): CA 52.060 52.060 52.608 -0.548 RESID 7 (A): CB 19.264 19.264 19.410 -0.146 RESID 7 (A): H 8.374 8.374 8.340 0.034 RESID 8 (V): N 121.228 121.228 121.195 0.033 RESID 8 (V): HA 3.965 3.965 4.236 -0.271 RESID 8 (V): CA 62.176 62.176 62.225 -0.049 RESID 8 (V): CB 32.308 32.308 33.579 -1.271 RESID 8 (V): H 8.200 8.200 8.310 -0.110 RESID 9 (A): N 128.767 128.767 129.786 -1.019 RESID 9 (A): HA 4.412 4.412 4.530 -0.118 RESID 9 (A): CA 53.338 53.338 52.060 1.278 RESID 9 (A): CB 20.225 20.225 20.355 -0.130 RESID 9 (A): H 8.324 8.324 8.494 -0.170 RESID 10 (F): N 115.148 115.148 114.743 0.405 RESID 10 (F): HA 5.385 5.385 5.778 -0.393 RESID 10 (F): CA 55.893 55.893 53.722 2.171 RESID 10 (F): CB 41.944 41.944 40.226 1.718 RESID 10 (F): H 7.578 7.578 7.621 -0.043 RESID 11 (Q): N 123.516 123.516 121.562 1.954 RESID 11 (Q): HA 4.454 4.454 4.839 -0.385 RESID 11 (Q): CA 55.308 55.308 54.779 0.529 RESID 11 (Q): CB 31.771 31.771 33.224 -1.452 RESID 11 (Q): H 8.653 8.653 9.019 -0.366 RESID 12 (F): N 126.845 126.845 126.231 0.614 RESID 12 (F): HA 5.581 5.581 5.687 -0.106 RESID 12 (F): CA 56.319 56.319 55.539 0.780 RESID 12 (F): CB 42.317 42.317 41.105 1.212 RESID 12 (F): H 8.769 8.769 8.845 -0.076 RESID 13 (T): N 122.078 122.078 124.279 -2.201 RESID 13 (T): HA 4.492 4.492 4.361 0.131 RESID 13 (T): CA 61.111 61.111 61.204 -0.093 RESID 13 (T): CB 71.757 71.757 71.554 0.203 RESID 13 (T): H 8.724 8.724 9.258 -0.534 RESID 14 (V): N 125.702 125.702 127.075 -1.373 RESID 14 (V): HA 4.492 4.492 4.568 -0.076 RESID 14 (V): CA 60.898 60.898 61.669 -0.771 RESID 14 (V): CB 32.521 32.521 32.322 0.199 RESID 14 (V): H 8.573 8.573 8.454 0.119 RESID 15 (T): N 121.390 121.390 122.278 -0.888 RESID 15 (T): CA 58.895 58.895 58.760 0.135 RESID 15 (T): CB 68.453 68.453 69.522 -1.069 RESID 15 (T): H 8.888 8.888 8.842 0.046 RESID 17 (D): N 111.883 111.883 115.170 -3.287 RESID 17 (D): HA 4.778 4.778 4.511 0.267 RESID 17 (D): CA 54.190 54.190 54.200 -0.010 RESID 17 (D): CB 41.727 41.727 40.743 0.984 RESID 17 (D): H 7.742 7.742 8.425 -0.683 RESID 18 (G): N 110.771 110.771 107.835 2.936 RESID 18 (G): CA 45.724 45.724 44.913 0.811 RESID 18 (G): H 7.461 7.461 7.946 -0.485 RESID 19 (I): N 115.499 115.499 116.443 -0.944 RESID 19 (I): HA 5.188 5.188 5.338 -0.150 RESID 19 (I): CA 57.857 57.857 59.244 -1.387 RESID 19 (I): CB 42.211 42.211 42.147 0.064 RESID 19 (I): H 8.631 8.631 8.217 0.414 RESID 20 (D): N 123.215 123.215 123.739 -0.524 RESID 20 (D): HA 5.447 5.447 5.132 0.315 RESID 20 (D): CA 53.072 53.072 53.177 -0.105 RESID 20 (D): CB 43.222 43.222 44.436 -1.214 RESID 20 (D): H 8.694 8.694 9.020 -0.326 RESID 21 (L): N 129.031 129.031 122.424 6.607 RESID 21 (L): HA 5.269 5.269 5.274 -0.005 RESID 21 (L): CA 53.764 53.764 54.079 -0.315 RESID 21 (L): CB 45.139 45.139 44.661 0.478 RESID 21 (L): H 9.421 9.421 8.643 0.778 RESID 22 (R): N 124.860 124.860 124.321 0.539 RESID 22 (R): HA 5.385 5.385 4.830 0.555 RESID 22 (R): CA 54.403 54.403 54.830 -0.427 RESID 22 (R): CB 32.840 32.840 33.064 -0.224 RESID 22 (R): H 8.862 8.862 9.137 -0.275 RESID 23 (L): N 122.825 122.825 124.302 -1.477 RESID 23 (L): HA 5.269 5.269 5.167 0.102 RESID 23 (L): CA 52.166 52.166 53.340 -1.174 RESID 23 (L): CB 45.454 45.454 45.113 0.341 RESID 23 (L): H 8.149 8.149 8.589 -0.440 RESID 24 (S): N 118.505 118.505 118.341 0.164 RESID 24 (S): HA 4.189 4.189 4.448 -0.259 RESID 24 (S): CA 57.331 57.331 57.692 -0.361 RESID 24 (S): CB 64.678 64.678 65.054 -0.376 RESID 24 (S): H 8.428 8.428 8.523 -0.095 RESID 25 (H): N 120.283 120.283 122.846 -2.563 RESID 25 (H): HA 4.493 4.493 4.275 0.218 RESID 25 (H): CA 59.993 59.993 59.885 0.108 RESID 25 (H): CB 29.806 29.806 29.628 0.178 RESID 25 (H): H 8.280 8.280 8.739 -0.459 RESID 26 (E): N 120.235 120.235 119.208 1.027 RESID 26 (E): HA 4.306 4.306 4.125 0.181 RESID 26 (E): CA 58.821 58.821 58.823 -0.002 RESID 26 (E): CB 28.794 28.794 29.221 -0.427 RESID 26 (E): H 8.605 8.605 8.841 -0.236 RESID 27 (A): N 123.290 123.290 122.308 0.982 RESID 27 (A): HA 4.030 4.030 4.030 -0.000 RESID 27 (A): CA 55.414 55.414 54.806 0.608 RESID 27 (A): CB 18.678 18.678 18.290 0.388 RESID 27 (A): H 7.939 7.939 7.730 0.209 RESID 28 (L): N 116.982 116.982 118.920 -1.938 RESID 28 (L): HA 3.974 3.974 4.013 -0.039 RESID 28 (L): CA 58.076 58.076 57.599 0.477 RESID 28 (L): CB 41.412 41.412 41.617 -0.205 RESID 28 (L): H 8.051 8.051 7.534 0.517 RESID 29 (R): N 119.663 119.663 119.754 -0.091 RESID 29 (R): HA 3.968 3.968 3.970 -0.002 RESID 29 (R): CA 59.939 59.939 59.824 0.115 RESID 29 (R): CB 30.231 30.231 30.020 0.211 RESID 29 (R): H 8.185 8.185 7.703 0.482 RESID 30 (Q): N 116.955 116.955 118.485 -1.530 RESID 30 (Q): HA 4.039 4.039 4.131 -0.092 RESID 30 (Q): CA 58.875 58.875 58.881 -0.006 RESID 30 (Q): CB 28.049 28.049 28.791 -0.742 RESID 30 (Q): H 8.097 8.097 7.799 0.298 RESID 31 (I): N 121.761 121.761 121.000 0.761 RESID 31 (I): HA 3.675 3.675 3.693 -0.018 RESID 31 (I): CA 65.204 65.204 65.372 -0.168 RESID 31 (I): CB 37.042 37.042 38.013 -0.971 RESID 31 (I): H 8.386 8.386 7.709 0.677 RESID 32 (Y): N 120.917 120.917 120.373 0.544 RESID 32 (Y): HA 4.128 4.128 4.108 0.020 RESID 32 (Y): CA 60.971 60.971 62.292 -1.321 RESID 32 (Y): CB 38.217 38.217 38.603 -0.386 RESID 32 (Y): H 8.330 8.330 8.152 0.178 RESID 33 (L): N 117.824 117.824 118.772 -0.948 RESID 33 (L): HA 3.853 3.853 3.672 0.181 RESID 33 (L): CA 57.597 57.597 57.897 -0.300 RESID 33 (L): CB 41.731 41.731 41.651 0.080 RESID 33 (L): H 8.446 8.446 7.838 0.608 RESID 34 (S): N 114.939 114.939 114.819 0.120 RESID 34 (S): HA 4.297 4.297 4.229 0.068 RESID 34 (S): CA 61.643 61.643 62.093 -0.450 RESID 34 (S): CB 63.560 63.560 62.907 0.653 RESID 34 (S): H 8.002 8.002 8.567 -0.565 RESID 35 (G): N 110.407 110.407 109.785 0.622 RESID 35 (G): CA 46.683 46.683 46.568 0.115 RESID 35 (G): H 8.354 8.354 7.968 0.386 RESID 36 (L): N 121.693 121.693 121.302 0.391 RESID 36 (L): HA 4.013 4.013 3.833 0.180 RESID 36 (L): CA 57.118 57.118 57.209 -0.091 RESID 36 (L): CB 41.785 41.785 41.613 0.172 RESID 36 (L): H 8.198 8.198 7.540 0.658 RESID 37 (H): N 115.842 115.842 117.000 -1.158 RESID 37 (H): HA 4.564 4.564 4.507 0.057 RESID 37 (H): CA 56.339 56.339 58.984 -2.645 RESID 37 (H): CB 28.900 28.900 29.501 -0.601 RESID 37 (H): H 7.912 7.912 8.137 -0.225 RESID 38 (S): N 114.737 114.737 114.110 0.627 RESID 38 (S): HA 4.342 4.342 4.287 0.055 RESID 38 (S): CA 59.833 59.833 60.369 -0.536 RESID 38 (S): CB 62.868 62.868 62.213 0.655 RESID 38 (S): H 7.871 7.871 7.829 0.042 RESID 39 (W): N 122.888 122.888 122.074 0.814 RESID 39 (W): HA 4.492 4.492 4.430 0.062 RESID 39 (W): CA 57.916 57.916 57.421 0.495 RESID 39 (W): CB 29.220 29.220 30.184 -0.964 RESID 39 (W): H 7.968 7.968 7.320 0.648 RESID 40 (K): N 120.822 120.822 120.886 -0.064 RESID 40 (K): HA 4.270 4.270 4.104 0.166 RESID 40 (K): CA 56.213 56.213 56.532 -0.320 RESID 40 (K): CB 32.570 32.570 32.988 -0.418 RESID 40 (K): H 7.775 7.775 7.596 0.179 RESID 41 (K): N 123.403 123.403 123.625 -0.222 RESID 41 (K): HA 4.199 4.199 4.277 -0.078 RESID 41 (K): CA 56.905 56.905 55.950 0.955 RESID 41 (K): CB 32.197 32.197 33.094 -0.897 RESID 41 (K): H 8.087 8.087 8.185 -0.098 N HA C CA CB H RESID 3 (E): 1.872 0.089 ----- -1.815 0.822 -0.386 RESID 4 (A): 5.097 0.229 ----- -2.099 0.573 0.798 RESID 5 (H): 2.167 0.301 ----- -3.581 -0.975 0.867 RESID 6 (Q): 3.228 -0.004 ----- 0.325 0.440 0.614 RESID 7 (A): -0.710 0.032 ----- -0.548 -0.146 0.034 RESID 8 (V): 0.033 -0.271 ----- -0.049 -1.271 -0.110 RESID 9 (A): -1.019 -0.118 ----- 1.278 -0.130 -0.170 RESID 10 (F): 0.405 -0.393 ----- 2.171 1.718 -0.043 RESID 11 (Q): 1.954 -0.385 ----- 0.529 -1.452 -0.366 RESID 12 (F): 0.614 -0.106 ----- 0.780 1.212 -0.076 RESID 13 (T): -2.201 0.131 ----- -0.093 0.203 -0.534 RESID 14 (V): -1.373 -0.076 ----- -0.771 0.199 0.119 RESID 15 (T): -0.888 ----- ----- 0.135 -1.069 0.046 RESID 17 (D): -3.287 0.267 ----- -0.010 0.984 -0.683 RESID 18 (G): 2.936 ----- ----- 0.811 ----- -0.485 RESID 19 (I): -0.944 -0.150 ----- -1.387 0.064 0.414 RESID 20 (D): -0.524 0.315 ----- -0.105 -1.214 -0.326 RESID 21 (L): 6.607 -0.005 ----- -0.315 0.478 0.778 RESID 22 (R): 0.539 0.555 ----- -0.427 -0.224 -0.275 RESID 23 (L): -1.477 0.102 ----- -1.174 0.341 -0.440 RESID 24 (S): 0.164 -0.259 ----- -0.361 -0.376 -0.095 RESID 25 (H): -2.563 0.218 ----- 0.108 0.178 -0.459 RESID 26 (E): 1.027 0.181 ----- -0.002 -0.427 -0.236 RESID 27 (A): 0.982 -0.000 ----- 0.608 0.388 0.209 RESID 28 (L): -1.938 -0.039 ----- 0.477 -0.205 0.517 RESID 29 (R): -0.091 -0.002 ----- 0.115 0.211 0.482 RESID 30 (Q): -1.530 -0.092 ----- -0.006 -0.742 0.298 RESID 31 (I): 0.761 -0.018 ----- -0.168 -0.971 0.677 RESID 32 (Y): 0.544 0.020 ----- -1.321 -0.386 0.178 RESID 33 (L): -0.948 0.181 ----- -0.300 0.080 0.608 RESID 34 (S): 0.120 0.068 ----- -0.450 0.653 -0.565 RESID 35 (G): 0.622 ----- ----- 0.115 ----- 0.386 RESID 36 (L): 0.391 0.180 ----- -0.091 0.172 0.658 RESID 37 (H): -1.158 0.057 ----- -2.645 -0.601 -0.225 RESID 38 (S): 0.627 0.055 ----- -0.536 0.655 0.042 RESID 39 (W): 0.814 0.062 ----- 0.495 -0.964 0.648 RESID 40 (K): -0.064 0.166 ----- -0.320 -0.418 0.179 RESID 41 (K): -0.222 -0.078 ----- 0.955 -0.897 -0.098 DATA CS_STAT_INFO N RMS: 2.019 ppm Count: 39 Average Difference: -0.369 +/- 2.011 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 40 Average Difference: -0.014 +/- 0.278 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: 1.108 ppm Count: 39 Average Difference: 0.296 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 0.736 ppm Count: 37 Average Difference: 0.070 +/- 0.743 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 39 Average Difference: -0.083 +/- 0.436 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 125.980 1.380 RESID 2 (A): HA 4.329 4.329 4.458 -0.129 RESID 2 (A): CA 52.379 52.379 52.022 0.357 RESID 2 (A): CB 19.051 19.051 19.959 -0.908 RESID 2 (A): H 8.637 8.637 8.051 0.586 RESID 3 (E): N 121.660 121.660 121.298 0.362 RESID 3 (E): HA 4.217 4.217 4.040 0.177 RESID 3 (E): CA 56.479 56.479 58.312 -1.833 RESID 3 (E): CB 30.019 30.019 29.673 0.346 RESID 3 (E): H 8.421 8.421 8.727 -0.306 RESID 4 (A): N 125.777 125.777 122.096 3.681 RESID 4 (A): HA 4.262 4.262 4.163 0.099 RESID 4 (A): CA 52.220 52.220 53.827 -1.607 RESID 4 (A): CB 19.104 19.104 19.130 -0.026 RESID 4 (A): H 8.306 8.306 7.980 0.326 RESID 5 (H): N 118.168 118.168 117.426 0.742 RESID 5 (H): HA 4.706 4.706 4.716 -0.010 RESID 5 (H): CA 54.669 54.669 55.438 -0.769 RESID 5 (H): CB 28.847 28.847 30.613 -1.766 RESID 5 (H): H 8.431 8.431 8.079 0.352 RESID 6 (Q): N 122.323 122.323 123.721 -1.398 RESID 6 (Q): HA 4.339 4.339 4.603 -0.264 RESID 6 (Q): CA 55.734 55.734 54.797 0.937 RESID 6 (Q): CB 29.593 29.593 30.005 -0.412 RESID 6 (Q): H 8.337 8.337 8.664 -0.327 RESID 7 (A): N 126.205 126.205 128.096 -1.891 RESID 7 (A): HA 4.349 4.349 4.312 0.037 RESID 7 (A): CA 52.060 52.060 53.325 -1.265 RESID 7 (A): CB 19.264 19.264 19.581 -0.317 RESID 7 (A): H 8.374 8.374 8.879 -0.505 RESID 8 (V): N 121.228 121.228 112.876 8.352 RESID 8 (V): HA 3.965 3.965 4.493 -0.528 RESID 8 (V): CA 62.176 62.176 60.938 1.238 RESID 8 (V): CB 32.308 32.308 34.406 -2.098 RESID 8 (V): H 8.200 8.200 7.507 0.693 RESID 9 (A): N 128.767 128.767 122.601 6.166 RESID 9 (A): HA 4.412 4.412 4.551 -0.139 RESID 9 (A): CA 53.338 53.338 52.723 0.615 RESID 9 (A): CB 20.225 20.225 20.193 0.032 RESID 9 (A): H 8.324 8.324 8.519 -0.195 RESID 10 (F): N 115.148 115.148 119.343 -4.195 RESID 10 (F): HA 5.385 5.385 5.677 -0.292 RESID 10 (F): CA 55.893 55.893 55.257 0.637 RESID 10 (F): CB 41.944 41.944 41.871 0.073 RESID 10 (F): H 7.578 7.578 7.754 -0.176 RESID 11 (Q): N 123.516 123.516 125.960 -2.444 RESID 11 (Q): HA 4.454 4.454 4.467 -0.013 RESID 11 (Q): CA 55.308 55.308 53.956 1.353 RESID 11 (Q): CB 31.771 31.771 32.689 -0.918 RESID 11 (Q): H 8.653 8.653 9.415 -0.762 RESID 12 (F): N 126.845 126.845 126.296 0.549 RESID 12 (F): HA 5.581 5.581 5.653 -0.072 RESID 12 (F): CA 56.319 56.319 55.413 0.906 RESID 12 (F): CB 42.317 42.317 41.570 0.747 RESID 12 (F): H 8.769 8.769 8.465 0.304 RESID 13 (T): N 122.078 122.078 124.106 -2.028 RESID 13 (T): HA 4.492 4.492 4.327 0.165 RESID 13 (T): CA 61.111 61.111 61.064 0.047 RESID 13 (T): CB 71.757 71.757 71.731 0.026 RESID 13 (T): H 8.724 8.724 9.327 -0.603 RESID 14 (V): N 125.702 125.702 127.523 -1.821 RESID 14 (V): HA 4.492 4.492 4.576 -0.084 RESID 14 (V): CA 60.898 60.898 61.055 -0.157 RESID 14 (V): CB 32.521 32.521 33.602 -1.081 RESID 14 (V): H 8.573 8.573 8.415 0.158 RESID 15 (T): N 121.390 121.390 122.228 -0.838 RESID 15 (T): CA 58.895 58.895 58.926 -0.031 RESID 15 (T): CB 68.453 68.453 69.372 -0.919 RESID 15 (T): H 8.888 8.888 9.035 -0.147 RESID 17 (D): N 111.883 111.883 116.767 -4.884 RESID 17 (D): HA 4.778 4.778 4.595 0.183 RESID 17 (D): CA 54.190 54.190 54.438 -0.248 RESID 17 (D): CB 41.727 41.727 41.099 0.628 RESID 17 (D): H 7.742 7.742 8.436 -0.694 RESID 18 (G): N 110.771 110.771 107.023 3.748 RESID 18 (G): CA 45.724 45.724 45.077 0.647 RESID 18 (G): H 7.461 7.461 7.887 -0.426 RESID 19 (I): N 115.499 115.499 116.571 -1.072 RESID 19 (I): HA 5.188 5.188 5.345 -0.157 RESID 19 (I): CA 57.857 57.857 59.344 -1.487 RESID 19 (I): CB 42.211 42.211 42.096 0.115 RESID 19 (I): H 8.631 8.631 8.232 0.399 RESID 20 (D): N 123.215 123.215 124.560 -1.345 RESID 20 (D): HA 5.447 5.447 5.155 0.292 RESID 20 (D): CA 53.072 53.072 53.240 -0.168 RESID 20 (D): CB 43.222 43.222 44.598 -1.376 RESID 20 (D): H 8.694 8.694 9.158 -0.464 RESID 21 (L): N 129.031 129.031 122.612 6.419 RESID 21 (L): HA 5.269 5.269 5.528 -0.259 RESID 21 (L): CA 53.764 53.764 54.465 -0.701 RESID 21 (L): CB 45.139 45.139 45.045 0.094 RESID 21 (L): H 9.421 9.421 8.673 0.748 RESID 22 (R): N 124.860 124.860 125.690 -0.830 RESID 22 (R): HA 5.385 5.385 4.940 0.445 RESID 22 (R): CA 54.403 54.403 54.773 -0.370 RESID 22 (R): CB 32.840 32.840 33.465 -0.625 RESID 22 (R): H 8.862 8.862 9.330 -0.468 RESID 23 (L): N 122.825 122.825 122.498 0.327 RESID 23 (L): HA 5.269 5.269 5.606 -0.337 RESID 23 (L): CA 52.166 52.166 52.975 -0.809 RESID 23 (L): CB 45.454 45.454 45.334 0.120 RESID 23 (L): H 8.149 8.149 8.464 -0.315 RESID 24 (S): N 118.505 118.505 116.318 2.187 RESID 24 (S): HA 4.189 4.189 4.672 -0.483 RESID 24 (S): CA 57.331 57.331 57.362 -0.031 RESID 24 (S): CB 64.678 64.678 65.460 -0.782 RESID 24 (S): H 8.428 8.428 8.515 -0.087 RESID 25 (H): N 120.283 120.283 121.275 -0.992 RESID 25 (H): HA 4.493 4.493 4.231 0.262 RESID 25 (H): CA 59.993 59.993 60.650 -0.657 RESID 25 (H): CB 29.806 29.806 29.813 -0.007 RESID 25 (H): H 8.280 8.280 9.028 -0.748 RESID 26 (E): N 120.235 120.235 118.495 1.740 RESID 26 (E): HA 4.306 4.306 4.143 0.163 RESID 26 (E): CA 58.821 58.821 59.143 -0.322 RESID 26 (E): CB 28.794 28.794 28.907 -0.113 RESID 26 (E): H 8.605 8.605 8.786 -0.181 RESID 27 (A): N 123.290 123.290 122.086 1.204 RESID 27 (A): HA 4.030 4.030 4.157 -0.127 RESID 27 (A): CA 55.414 55.414 54.943 0.471 RESID 27 (A): CB 18.678 18.678 18.301 0.377 RESID 27 (A): H 7.939 7.939 7.525 0.414 RESID 28 (L): N 116.982 116.982 118.501 -1.519 RESID 28 (L): HA 3.974 3.974 3.936 0.038 RESID 28 (L): CA 58.076 58.076 57.717 0.359 RESID 28 (L): CB 41.412 41.412 41.521 -0.109 RESID 28 (L): H 8.051 8.051 7.489 0.562 RESID 29 (R): N 119.663 119.663 119.110 0.553 RESID 29 (R): HA 3.968 3.968 4.016 -0.048 RESID 29 (R): CA 59.939 59.939 60.022 -0.083 RESID 29 (R): CB 30.231 30.231 29.945 0.286 RESID 29 (R): H 8.185 8.185 7.709 0.476 RESID 30 (Q): N 116.955 116.955 118.756 -1.801 RESID 30 (Q): HA 4.039 4.039 4.121 -0.082 RESID 30 (Q): CA 58.875 58.875 59.015 -0.140 RESID 30 (Q): CB 28.049 28.049 28.835 -0.786 RESID 30 (Q): H 8.097 8.097 7.733 0.364 RESID 31 (I): N 121.761 121.761 121.108 0.653 RESID 31 (I): HA 3.675 3.675 3.664 0.011 RESID 31 (I): CA 65.204 65.204 65.353 -0.149 RESID 31 (I): CB 37.042 37.042 37.987 -0.945 RESID 31 (I): H 8.386 8.386 7.678 0.708 RESID 32 (Y): N 120.917 120.917 120.281 0.636 RESID 32 (Y): HA 4.128 4.128 4.116 0.012 RESID 32 (Y): CA 60.971 60.971 62.315 -1.344 RESID 32 (Y): CB 38.217 38.217 38.633 -0.416 RESID 32 (Y): H 8.330 8.330 8.212 0.118 RESID 33 (L): N 117.824 117.824 118.841 -1.017 RESID 33 (L): HA 3.853 3.853 3.758 0.095 RESID 33 (L): CA 57.597 57.597 58.000 -0.403 RESID 33 (L): CB 41.731 41.731 41.748 -0.017 RESID 33 (L): H 8.446 8.446 7.814 0.632 RESID 34 (S): N 114.939 114.939 114.493 0.446 RESID 34 (S): HA 4.297 4.297 4.132 0.165 RESID 34 (S): CA 61.643 61.643 61.622 0.021 RESID 34 (S): CB 63.560 63.560 63.142 0.418 RESID 34 (S): H 8.002 8.002 8.519 -0.517 RESID 35 (G): N 110.407 110.407 108.734 1.673 RESID 35 (G): CA 46.683 46.683 46.378 0.305 RESID 35 (G): H 8.354 8.354 7.559 0.795 RESID 36 (L): N 121.693 121.693 121.613 0.080 RESID 36 (L): HA 4.013 4.013 3.912 0.101 RESID 36 (L): CA 57.118 57.118 57.206 -0.088 RESID 36 (L): CB 41.785 41.785 41.663 0.122 RESID 36 (L): H 8.198 8.198 7.566 0.632 RESID 37 (H): N 115.842 115.842 117.516 -1.674 RESID 37 (H): HA 4.564 4.564 4.471 0.093 RESID 37 (H): CA 56.339 56.339 59.581 -3.243 RESID 37 (H): CB 28.900 28.900 29.492 -0.592 RESID 37 (H): H 7.912 7.912 8.327 -0.415 RESID 38 (S): N 114.737 114.737 114.707 0.030 RESID 38 (S): HA 4.342 4.342 4.319 0.023 RESID 38 (S): CA 59.833 59.833 59.740 0.093 RESID 38 (S): CB 62.868 62.868 62.255 0.613 RESID 38 (S): H 7.871 7.871 7.703 0.168 RESID 39 (W): N 122.888 122.888 122.532 0.356 RESID 39 (W): HA 4.492 4.492 4.449 0.043 RESID 39 (W): CA 57.916 57.916 59.321 -1.405 RESID 39 (W): CB 29.220 29.220 30.276 -1.056 RESID 39 (W): H 7.968 7.968 7.257 0.711 RESID 40 (K): N 120.822 120.822 118.586 2.236 RESID 40 (K): HA 4.270 4.270 4.503 -0.233 RESID 40 (K): CA 56.213 56.213 55.552 0.661 RESID 40 (K): CB 32.570 32.570 33.509 -0.939 RESID 40 (K): H 7.775 7.775 7.674 0.101 RESID 41 (K): N 123.403 123.403 121.991 1.412 RESID 41 (K): HA 4.199 4.199 4.267 -0.068 RESID 41 (K): CA 56.905 56.905 56.211 0.694 RESID 41 (K): CB 32.197 32.197 32.861 -0.664 RESID 41 (K): H 8.087 8.087 8.336 -0.249 N HA C CA CB H RESID 3 (E): 0.362 0.177 ----- -1.833 0.346 -0.306 RESID 4 (A): 3.681 0.099 ----- -1.607 -0.026 0.326 RESID 5 (H): 0.742 -0.010 ----- -0.769 -1.766 0.352 RESID 6 (Q): -1.398 -0.264 ----- 0.937 -0.412 -0.327 RESID 7 (A): -1.891 0.037 ----- -1.265 -0.317 -0.505 RESID 8 (V): 8.352 -0.528 ----- 1.238 -2.098 0.693 RESID 9 (A): 6.166 -0.139 ----- 0.615 0.032 -0.195 RESID 10 (F): -4.195 -0.292 ----- 0.637 0.073 -0.176 RESID 11 (Q): -2.444 -0.013 ----- 1.353 -0.918 -0.762 RESID 12 (F): 0.549 -0.072 ----- 0.906 0.747 0.304 RESID 13 (T): -2.028 0.165 ----- 0.047 0.026 -0.603 RESID 14 (V): -1.821 -0.084 ----- -0.157 -1.081 0.158 RESID 15 (T): -0.838 ----- ----- -0.031 -0.919 -0.147 RESID 17 (D): -4.884 0.183 ----- -0.248 0.628 -0.694 RESID 18 (G): 3.748 ----- ----- 0.647 ----- -0.426 RESID 19 (I): -1.072 -0.157 ----- -1.487 0.115 0.399 RESID 20 (D): -1.345 0.292 ----- -0.168 -1.376 -0.464 RESID 21 (L): 6.419 -0.259 ----- -0.701 0.094 0.748 RESID 22 (R): -0.830 0.445 ----- -0.370 -0.625 -0.468 RESID 23 (L): 0.327 -0.337 ----- -0.809 0.120 -0.315 RESID 24 (S): 2.187 -0.483 ----- -0.031 -0.782 -0.087 RESID 25 (H): -0.992 0.262 ----- -0.657 -0.007 -0.748 RESID 26 (E): 1.740 0.163 ----- -0.322 -0.113 -0.181 RESID 27 (A): 1.204 -0.127 ----- 0.471 0.377 0.414 RESID 28 (L): -1.519 0.038 ----- 0.359 -0.109 0.562 RESID 29 (R): 0.553 -0.048 ----- -0.083 0.286 0.476 RESID 30 (Q): -1.801 -0.082 ----- -0.140 -0.786 0.364 RESID 31 (I): 0.653 0.011 ----- -0.149 -0.945 0.708 RESID 32 (Y): 0.636 0.012 ----- -1.344 -0.416 0.118 RESID 33 (L): -1.017 0.095 ----- -0.403 -0.017 0.632 RESID 34 (S): 0.446 0.165 ----- 0.021 0.418 -0.517 RESID 35 (G): 1.673 ----- ----- 0.305 ----- 0.795 RESID 36 (L): 0.080 0.101 ----- -0.088 0.122 0.632 RESID 37 (H): -1.674 0.093 ----- -3.243 -0.592 -0.415 RESID 38 (S): 0.030 0.023 ----- 0.093 0.613 0.168 RESID 39 (W): 0.356 0.043 ----- -1.405 -1.056 0.711 RESID 40 (K): 2.236 -0.233 ----- 0.661 -0.939 0.101 RESID 41 (K): 1.412 -0.068 ----- 0.694 -0.664 -0.249 DATA CS_STAT_INFO N RMS: 2.656 ppm Count: 39 Average Difference: -0.389 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 40 Average Difference: 0.037 +/- 0.284 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: 0.941 ppm Count: 39 Average Difference: 0.204 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 0.749 ppm Count: 37 Average Difference: 0.348 +/- 0.673 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 39 Average Difference: -0.043 +/- 0.485 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 125.801 1.559 RESID 2 (A): HA 4.329 4.329 4.469 -0.140 RESID 2 (A): CA 52.379 52.379 51.887 0.492 RESID 2 (A): CB 19.051 19.051 19.326 -0.275 RESID 2 (A): H 8.637 8.637 7.944 0.693 RESID 3 (E): N 121.660 121.660 121.558 0.102 RESID 3 (E): HA 4.217 4.217 4.362 -0.145 RESID 3 (E): CA 56.479 56.479 55.987 0.492 RESID 3 (E): CB 30.019 30.019 30.897 -0.878 RESID 3 (E): H 8.421 8.421 8.595 -0.174 RESID 4 (A): N 125.777 125.777 124.570 1.207 RESID 4 (A): HA 4.262 4.262 4.311 -0.049 RESID 4 (A): CA 52.220 52.220 52.147 0.073 RESID 4 (A): CB 19.104 19.104 19.371 -0.267 RESID 4 (A): H 8.306 8.306 8.307 -0.001 RESID 5 (H): N 118.168 118.168 120.292 -2.124 RESID 5 (H): HA 4.706 4.706 4.384 0.322 RESID 5 (H): CA 54.669 54.669 57.950 -3.281 RESID 5 (H): CB 28.847 28.847 30.359 -1.512 RESID 5 (H): H 8.431 8.431 8.736 -0.305 RESID 6 (Q): N 122.323 122.323 119.882 2.441 RESID 6 (Q): HA 4.339 4.339 4.453 -0.114 RESID 6 (Q): CA 55.734 55.734 54.995 0.739 RESID 6 (Q): CB 29.593 29.593 29.828 -0.234 RESID 6 (Q): H 8.337 8.337 8.297 0.040 RESID 7 (A): N 126.205 126.205 127.379 -1.174 RESID 7 (A): HA 4.349 4.349 4.605 -0.256 RESID 7 (A): CA 52.060 52.060 51.701 0.359 RESID 7 (A): CB 19.264 19.264 20.819 -1.555 RESID 7 (A): H 8.374 8.374 8.466 -0.092 RESID 8 (V): N 121.228 121.228 121.118 0.110 RESID 8 (V): HA 3.965 3.965 4.399 -0.434 RESID 8 (V): CA 62.176 62.176 61.855 0.321 RESID 8 (V): CB 32.308 32.308 34.717 -2.409 RESID 8 (V): H 8.200 8.200 8.376 -0.176 RESID 9 (A): N 128.767 128.767 129.807 -1.040 RESID 9 (A): HA 4.412 4.412 4.272 0.140 RESID 9 (A): CA 53.338 53.338 53.858 -0.519 RESID 9 (A): CB 20.225 20.225 19.587 0.638 RESID 9 (A): H 8.324 8.324 8.701 -0.377 RESID 10 (F): N 115.148 115.148 114.351 0.797 RESID 10 (F): HA 5.385 5.385 5.712 -0.327 RESID 10 (F): CA 55.893 55.893 53.955 1.938 RESID 10 (F): CB 41.944 41.944 41.038 0.905 RESID 10 (F): H 7.578 7.578 7.962 -0.384 RESID 11 (Q): N 123.516 123.516 121.679 1.837 RESID 11 (Q): HA 4.454 4.454 4.482 -0.028 RESID 11 (Q): CA 55.308 55.308 54.456 0.852 RESID 11 (Q): CB 31.771 31.771 32.837 -1.066 RESID 11 (Q): H 8.653 8.653 8.947 -0.294 RESID 12 (F): N 126.845 126.845 125.296 1.549 RESID 12 (F): HA 5.581 5.581 5.405 0.176 RESID 12 (F): CA 56.319 56.319 55.903 0.416 RESID 12 (F): CB 42.317 42.317 41.577 0.740 RESID 12 (F): H 8.769 8.769 8.679 0.090 RESID 13 (T): N 122.078 122.078 123.372 -1.294 RESID 13 (T): HA 4.492 4.492 4.796 -0.304 RESID 13 (T): CA 61.111 61.111 61.250 -0.139 RESID 13 (T): CB 71.757 71.757 71.873 -0.116 RESID 13 (T): H 8.724 8.724 9.417 -0.693 RESID 14 (V): N 125.702 125.702 127.405 -1.703 RESID 14 (V): HA 4.492 4.492 4.489 0.003 RESID 14 (V): CA 60.898 60.898 61.845 -0.947 RESID 14 (V): CB 32.521 32.521 32.775 -0.254 RESID 14 (V): H 8.573 8.573 8.667 -0.094 RESID 15 (T): N 121.390 121.390 121.689 -0.299 RESID 15 (T): CA 58.895 58.895 58.797 0.098 RESID 15 (T): CB 68.453 68.453 69.330 -0.877 RESID 15 (T): H 8.888 8.888 8.975 -0.087 RESID 17 (D): N 111.883 111.883 116.768 -4.885 RESID 17 (D): HA 4.778 4.778 4.593 0.185 RESID 17 (D): CA 54.190 54.190 54.387 -0.197 RESID 17 (D): CB 41.727 41.727 41.087 0.641 RESID 17 (D): H 7.742 7.742 8.427 -0.685 RESID 18 (G): N 110.771 110.771 107.087 3.684 RESID 18 (G): CA 45.724 45.724 45.070 0.654 RESID 18 (G): H 7.461 7.461 7.900 -0.439 RESID 19 (I): N 115.499 115.499 116.409 -0.910 RESID 19 (I): HA 5.188 5.188 5.314 -0.126 RESID 19 (I): CA 57.857 57.857 59.314 -1.457 RESID 19 (I): CB 42.211 42.211 42.343 -0.132 RESID 19 (I): H 8.631 8.631 8.217 0.414 RESID 20 (D): N 123.215 123.215 123.719 -0.504 RESID 20 (D): HA 5.447 5.447 5.184 0.263 RESID 20 (D): CA 53.072 53.072 53.286 -0.214 RESID 20 (D): CB 43.222 43.222 44.872 -1.650 RESID 20 (D): H 8.694 8.694 9.084 -0.390 RESID 21 (L): N 129.031 129.031 118.627 10.404 RESID 21 (L): HA 5.269 5.269 5.197 0.072 RESID 21 (L): CA 53.764 53.764 53.634 0.130 RESID 21 (L): CB 45.139 45.139 44.279 0.861 RESID 21 (L): H 9.421 9.421 8.293 1.128 RESID 22 (R): N 124.860 124.860 123.432 1.428 RESID 22 (R): HA 5.385 5.385 4.857 0.528 RESID 22 (R): CA 54.403 54.403 54.831 -0.428 RESID 22 (R): CB 32.840 32.840 33.742 -0.902 RESID 22 (R): H 8.862 8.862 8.931 -0.069 RESID 23 (L): N 122.825 122.825 120.310 2.515 RESID 23 (L): HA 5.269 5.269 5.499 -0.230 RESID 23 (L): CA 52.166 52.166 53.542 -1.376 RESID 23 (L): CB 45.454 45.454 45.139 0.315 RESID 23 (L): H 8.149 8.149 8.392 -0.243 RESID 24 (S): N 118.505 118.505 116.789 1.716 RESID 24 (S): HA 4.189 4.189 4.636 -0.447 RESID 24 (S): CA 57.331 57.331 57.423 -0.092 RESID 24 (S): CB 64.678 64.678 65.127 -0.449 RESID 24 (S): H 8.428 8.428 8.496 -0.068 RESID 25 (H): N 120.283 120.283 121.678 -1.395 RESID 25 (H): HA 4.493 4.493 4.268 0.225 RESID 25 (H): CA 59.993 59.993 60.423 -0.430 RESID 25 (H): CB 29.806 29.806 29.765 0.041 RESID 25 (H): H 8.280 8.280 9.089 -0.809 RESID 26 (E): N 120.235 120.235 119.460 0.775 RESID 26 (E): HA 4.306 4.306 4.135 0.171 RESID 26 (E): CA 58.821 58.821 58.967 -0.145 RESID 26 (E): CB 28.794 28.794 28.992 -0.198 RESID 26 (E): H 8.605 8.605 8.694 -0.089 RESID 27 (A): N 123.290 123.290 121.791 1.499 RESID 27 (A): HA 4.030 4.030 4.084 -0.054 RESID 27 (A): CA 55.414 55.414 55.026 0.388 RESID 27 (A): CB 18.678 18.678 18.384 0.294 RESID 27 (A): H 7.939 7.939 7.605 0.334 RESID 28 (L): N 116.982 116.982 118.761 -1.779 RESID 28 (L): HA 3.974 3.974 3.962 0.012 RESID 28 (L): CA 58.076 58.076 57.570 0.506 RESID 28 (L): CB 41.412 41.412 41.483 -0.070 RESID 28 (L): H 8.051 8.051 7.525 0.526 RESID 29 (R): N 119.663 119.663 119.791 -0.128 RESID 29 (R): HA 3.968 3.968 3.977 -0.009 RESID 29 (R): CA 59.939 59.939 59.867 0.072 RESID 29 (R): CB 30.231 30.231 30.027 0.204 RESID 29 (R): H 8.185 8.185 7.701 0.484 RESID 30 (Q): N 116.955 116.955 118.265 -1.310 RESID 30 (Q): HA 4.039 4.039 4.117 -0.078 RESID 30 (Q): CA 58.875 58.875 59.005 -0.130 RESID 30 (Q): CB 28.049 28.049 28.894 -0.845 RESID 30 (Q): H 8.097 8.097 7.787 0.310 RESID 31 (I): N 121.761 121.761 121.391 0.370 RESID 31 (I): HA 3.675 3.675 3.786 -0.111 RESID 31 (I): CA 65.204 65.204 65.246 -0.042 RESID 31 (I): CB 37.042 37.042 38.178 -1.136 RESID 31 (I): H 8.386 8.386 7.762 0.624 RESID 32 (Y): N 120.917 120.917 120.461 0.456 RESID 32 (Y): HA 4.128 4.128 4.098 0.030 RESID 32 (Y): CA 60.971 60.971 62.327 -1.356 RESID 32 (Y): CB 38.217 38.217 38.583 -0.366 RESID 32 (Y): H 8.330 8.330 8.293 0.037 RESID 33 (L): N 117.824 117.824 118.269 -0.445 RESID 33 (L): HA 3.853 3.853 3.563 0.290 RESID 33 (L): CA 57.597 57.597 57.740 -0.143 RESID 33 (L): CB 41.731 41.731 41.640 0.091 RESID 33 (L): H 8.446 8.446 7.764 0.682 RESID 34 (S): N 114.939 114.939 114.520 0.419 RESID 34 (S): HA 4.297 4.297 4.262 0.035 RESID 34 (S): CA 61.643 61.643 61.691 -0.048 RESID 34 (S): CB 63.560 63.560 62.519 1.041 RESID 34 (S): H 8.002 8.002 8.427 -0.425 RESID 35 (G): N 110.407 110.407 109.827 0.580 RESID 35 (G): CA 46.683 46.683 46.487 0.196 RESID 35 (G): H 8.354 8.354 7.720 0.634 RESID 36 (L): N 121.693 121.693 121.569 0.124 RESID 36 (L): HA 4.013 4.013 3.936 0.077 RESID 36 (L): CA 57.118 57.118 57.010 0.108 RESID 36 (L): CB 41.785 41.785 41.482 0.303 RESID 36 (L): H 8.198 8.198 7.489 0.709 RESID 37 (H): N 115.842 115.842 117.741 -1.899 RESID 37 (H): HA 4.564 4.564 4.524 0.040 RESID 37 (H): CA 56.339 56.339 58.941 -2.602 RESID 37 (H): CB 28.900 28.900 29.303 -0.403 RESID 37 (H): H 7.912 7.912 8.111 -0.199 RESID 38 (S): N 114.737 114.737 114.659 0.078 RESID 38 (S): HA 4.342 4.342 4.292 0.050 RESID 38 (S): CA 59.833 59.833 60.249 -0.416 RESID 38 (S): CB 62.868 62.868 61.834 1.034 RESID 38 (S): H 7.871 7.871 7.692 0.179 RESID 39 (W): N 122.888 122.888 120.501 2.387 RESID 39 (W): HA 4.492 4.492 4.512 -0.020 RESID 39 (W): CA 57.916 57.916 58.368 -0.452 RESID 39 (W): CB 29.220 29.220 29.813 -0.593 RESID 39 (W): H 7.968 7.968 7.350 0.618 RESID 40 (K): N 120.822 120.822 120.813 0.009 RESID 40 (K): HA 4.270 4.270 4.318 -0.048 RESID 40 (K): CA 56.213 56.213 56.468 -0.255 RESID 40 (K): CB 32.570 32.570 33.248 -0.678 RESID 40 (K): H 7.775 7.775 7.682 0.093 RESID 41 (K): N 123.403 123.403 124.885 -1.482 RESID 41 (K): HA 4.199 4.199 4.326 -0.127 RESID 41 (K): CA 56.905 56.905 56.349 0.556 RESID 41 (K): CB 32.197 32.197 32.829 -0.632 RESID 41 (K): H 8.087 8.087 8.518 -0.431 N HA C CA CB H RESID 3 (E): 0.102 -0.145 ----- 0.492 -0.878 -0.174 RESID 4 (A): 1.207 -0.049 ----- 0.073 -0.267 -0.001 RESID 5 (H): -2.124 0.322 ----- -3.281 -1.512 -0.305 RESID 6 (Q): 2.441 -0.114 ----- 0.739 -0.234 0.040 RESID 7 (A): -1.174 -0.256 ----- 0.359 -1.555 -0.092 RESID 8 (V): 0.110 -0.434 ----- 0.321 -2.409 -0.176 RESID 9 (A): -1.040 0.140 ----- -0.519 0.638 -0.377 RESID 10 (F): 0.797 -0.327 ----- 1.938 0.905 -0.384 RESID 11 (Q): 1.837 -0.028 ----- 0.852 -1.066 -0.294 RESID 12 (F): 1.549 0.176 ----- 0.416 0.740 0.090 RESID 13 (T): -1.294 -0.304 ----- -0.139 -0.116 -0.693 RESID 14 (V): -1.703 0.003 ----- -0.947 -0.254 -0.094 RESID 15 (T): -0.299 ----- ----- 0.098 -0.877 -0.087 RESID 17 (D): -4.885 0.185 ----- -0.197 0.641 -0.685 RESID 18 (G): 3.684 ----- ----- 0.654 ----- -0.439 RESID 19 (I): -0.910 -0.126 ----- -1.457 -0.132 0.414 RESID 20 (D): -0.504 0.263 ----- -0.214 -1.650 -0.390 RESID 21 (L): 10.404 0.072 ----- 0.130 0.861 1.128 RESID 22 (R): 1.428 0.528 ----- -0.428 -0.902 -0.069 RESID 23 (L): 2.515 -0.230 ----- -1.376 0.315 -0.243 RESID 24 (S): 1.716 -0.447 ----- -0.092 -0.449 -0.068 RESID 25 (H): -1.395 0.225 ----- -0.430 0.041 -0.809 RESID 26 (E): 0.775 0.171 ----- -0.145 -0.198 -0.089 RESID 27 (A): 1.499 -0.054 ----- 0.388 0.294 0.334 RESID 28 (L): -1.779 0.012 ----- 0.506 -0.070 0.526 RESID 29 (R): -0.128 -0.009 ----- 0.072 0.204 0.484 RESID 30 (Q): -1.310 -0.078 ----- -0.130 -0.845 0.310 RESID 31 (I): 0.370 -0.111 ----- -0.042 -1.136 0.624 RESID 32 (Y): 0.456 0.030 ----- -1.356 -0.366 0.037 RESID 33 (L): -0.445 0.290 ----- -0.143 0.091 0.682 RESID 34 (S): 0.419 0.035 ----- -0.048 1.041 -0.425 RESID 35 (G): 0.580 ----- ----- 0.196 ----- 0.634 RESID 36 (L): 0.124 0.077 ----- 0.108 0.303 0.709 RESID 37 (H): -1.899 0.040 ----- -2.602 -0.403 -0.199 RESID 38 (S): 0.078 0.050 ----- -0.416 1.034 0.179 RESID 39 (W): 2.387 -0.020 ----- -0.452 -0.593 0.618 RESID 40 (K): 0.009 -0.048 ----- -0.255 -0.678 0.093 RESID 41 (K): -1.482 -0.127 ----- 0.556 -0.632 -0.431 DATA CS_STAT_INFO N RMS: 2.311 ppm Count: 39 Average Difference: -0.351 +/- 2.314 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 40 Average Difference: 0.024 +/- 0.284 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: 0.916 ppm Count: 39 Average Difference: 0.161 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 37 Average Difference: 0.281 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 39 Average Difference: -0.028 +/- 0.453 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 125.188 2.172 RESID 2 (A): HA 4.329 4.329 4.125 0.204 RESID 2 (A): CA 52.379 52.379 52.506 -0.127 RESID 2 (A): CB 19.051 19.051 18.688 0.363 RESID 2 (A): H 8.637 8.637 8.168 0.469 RESID 3 (E): N 121.660 121.660 121.950 -0.290 RESID 3 (E): HA 4.217 4.217 4.423 -0.206 RESID 3 (E): CA 56.479 56.479 55.800 0.679 RESID 3 (E): CB 30.019 30.019 30.939 -0.920 RESID 3 (E): H 8.421 8.421 8.425 -0.004 RESID 4 (A): N 125.777 125.777 127.232 -1.455 RESID 4 (A): HA 4.262 4.262 4.198 0.064 RESID 4 (A): CA 52.220 52.220 52.086 0.134 RESID 4 (A): CB 19.104 19.104 19.404 -0.300 RESID 4 (A): H 8.306 8.306 8.595 -0.289 RESID 5 (H): N 118.168 118.168 119.140 -0.972 RESID 5 (H): HA 4.706 4.706 4.382 0.324 RESID 5 (H): CA 54.669 54.669 57.364 -2.695 RESID 5 (H): CB 28.847 28.847 30.356 -1.509 RESID 5 (H): H 8.431 8.431 8.476 -0.045 RESID 6 (Q): N 122.323 122.323 119.334 2.989 RESID 6 (Q): HA 4.339 4.339 4.636 -0.297 RESID 6 (Q): CA 55.734 55.734 55.097 0.637 RESID 6 (Q): CB 29.593 29.593 30.141 -0.548 RESID 6 (Q): H 8.337 8.337 8.142 0.195 RESID 7 (A): N 126.205 126.205 125.297 0.908 RESID 7 (A): HA 4.349 4.349 4.642 -0.293 RESID 7 (A): CA 52.060 52.060 51.880 0.180 RESID 7 (A): CB 19.264 19.264 21.065 -1.801 RESID 7 (A): H 8.374 8.374 8.344 0.030 RESID 8 (V): N 121.228 121.228 119.175 2.053 RESID 8 (V): HA 3.965 3.965 4.538 -0.573 RESID 8 (V): CA 62.176 62.176 61.555 0.621 RESID 8 (V): CB 32.308 32.308 33.801 -1.493 RESID 8 (V): H 8.200 8.200 8.559 -0.359 RESID 9 (A): N 128.767 128.767 128.603 0.164 RESID 9 (A): HA 4.412 4.412 4.077 0.335 RESID 9 (A): CA 53.338 53.338 53.971 -0.633 RESID 9 (A): CB 20.225 20.225 18.717 1.508 RESID 9 (A): H 8.324 8.324 8.567 -0.243 RESID 10 (F): N 115.148 115.148 111.857 3.291 RESID 10 (F): HA 5.385 5.385 5.760 -0.375 RESID 10 (F): CA 55.893 55.893 53.779 2.115 RESID 10 (F): CB 41.944 41.944 41.161 0.783 RESID 10 (F): H 7.578 7.578 7.661 -0.083 RESID 11 (Q): N 123.516 123.516 119.981 3.535 RESID 11 (Q): HA 4.454 4.454 4.828 -0.374 RESID 11 (Q): CA 55.308 55.308 54.808 0.500 RESID 11 (Q): CB 31.771 31.771 33.286 -1.515 RESID 11 (Q): H 8.653 8.653 9.244 -0.591 RESID 12 (F): N 126.845 126.845 126.641 0.204 RESID 12 (F): HA 5.581 5.581 5.675 -0.094 RESID 12 (F): CA 56.319 56.319 55.499 0.820 RESID 12 (F): CB 42.317 42.317 41.549 0.768 RESID 12 (F): H 8.769 8.769 8.733 0.036 RESID 13 (T): N 122.078 122.078 123.963 -1.885 RESID 13 (T): HA 4.492 4.492 4.341 0.151 RESID 13 (T): CA 61.111 61.111 61.062 0.049 RESID 13 (T): CB 71.757 71.757 71.522 0.235 RESID 13 (T): H 8.724 8.724 9.341 -0.617 RESID 14 (V): N 125.702 125.702 127.519 -1.817 RESID 14 (V): HA 4.492 4.492 4.512 -0.020 RESID 14 (V): CA 60.898 60.898 61.567 -0.669 RESID 14 (V): CB 32.521 32.521 32.563 -0.042 RESID 14 (V): H 8.573 8.573 8.486 0.087 RESID 15 (T): N 121.390 121.390 122.425 -1.035 RESID 15 (T): CA 58.895 58.895 58.082 0.813 RESID 15 (T): CB 68.453 68.453 70.594 -2.141 RESID 15 (T): H 8.888 8.888 8.954 -0.066 RESID 17 (D): N 111.883 111.883 116.672 -4.789 RESID 17 (D): HA 4.778 4.778 4.557 0.221 RESID 17 (D): CA 54.190 54.190 54.942 -0.752 RESID 17 (D): CB 41.727 41.727 41.621 0.106 RESID 17 (D): H 7.742 7.742 7.924 -0.182 RESID 18 (G): N 110.771 110.771 106.927 3.844 RESID 18 (G): CA 45.724 45.724 45.071 0.653 RESID 18 (G): H 7.461 7.461 7.920 -0.459 RESID 19 (I): N 115.499 115.499 116.521 -1.022 RESID 19 (I): HA 5.188 5.188 5.333 -0.145 RESID 19 (I): CA 57.857 57.857 59.297 -1.440 RESID 19 (I): CB 42.211 42.211 42.115 0.096 RESID 19 (I): H 8.631 8.631 8.224 0.407 RESID 20 (D): N 123.215 123.215 124.159 -0.944 RESID 20 (D): HA 5.447 5.447 5.133 0.314 RESID 20 (D): CA 53.072 53.072 53.218 -0.145 RESID 20 (D): CB 43.222 43.222 44.465 -1.243 RESID 20 (D): H 8.694 8.694 8.992 -0.298 RESID 21 (L): N 129.031 129.031 122.440 6.591 RESID 21 (L): HA 5.269 5.269 5.327 -0.058 RESID 21 (L): CA 53.764 53.764 54.013 -0.249 RESID 21 (L): CB 45.139 45.139 44.732 0.407 RESID 21 (L): H 9.421 9.421 8.652 0.769 RESID 22 (R): N 124.860 124.860 124.273 0.587 RESID 22 (R): HA 5.385 5.385 4.833 0.552 RESID 22 (R): CA 54.403 54.403 54.903 -0.499 RESID 22 (R): CB 32.840 32.840 33.536 -0.696 RESID 22 (R): H 8.862 8.862 9.152 -0.290 RESID 23 (L): N 122.825 122.825 123.564 -0.739 RESID 23 (L): HA 5.269 5.269 5.154 0.115 RESID 23 (L): CA 52.166 52.166 54.197 -2.031 RESID 23 (L): CB 45.454 45.454 45.078 0.376 RESID 23 (L): H 8.149 8.149 8.560 -0.411 RESID 24 (S): N 118.505 118.505 118.030 0.475 RESID 24 (S): HA 4.189 4.189 4.560 -0.371 RESID 24 (S): CA 57.331 57.331 57.772 -0.441 RESID 24 (S): CB 64.678 64.678 64.415 0.263 RESID 24 (S): H 8.428 8.428 8.168 0.260 RESID 25 (H): N 120.283 120.283 122.940 -2.657 RESID 25 (H): HA 4.493 4.493 4.185 0.308 RESID 25 (H): CA 59.993 59.993 59.786 0.207 RESID 25 (H): CB 29.806 29.806 29.993 -0.187 RESID 25 (H): H 8.280 8.280 8.811 -0.531 RESID 26 (E): N 120.235 120.235 119.049 1.186 RESID 26 (E): HA 4.306 4.306 4.127 0.179 RESID 26 (E): CA 58.821 58.821 58.791 0.030 RESID 26 (E): CB 28.794 28.794 29.054 -0.260 RESID 26 (E): H 8.605 8.605 8.490 0.115 RESID 27 (A): N 123.290 123.290 122.537 0.753 RESID 27 (A): HA 4.030 4.030 3.977 0.053 RESID 27 (A): CA 55.414 55.414 54.804 0.610 RESID 27 (A): CB 18.678 18.678 18.239 0.439 RESID 27 (A): H 7.939 7.939 7.897 0.042 RESID 28 (L): N 116.982 116.982 118.751 -1.769 RESID 28 (L): HA 3.974 3.974 3.968 0.006 RESID 28 (L): CA 58.076 58.076 57.571 0.505 RESID 28 (L): CB 41.412 41.412 41.558 -0.146 RESID 28 (L): H 8.051 8.051 7.541 0.510 RESID 29 (R): N 119.663 119.663 119.676 -0.013 RESID 29 (R): HA 3.968 3.968 3.957 0.011 RESID 29 (R): CA 59.939 59.939 59.757 0.182 RESID 29 (R): CB 30.231 30.231 30.001 0.230 RESID 29 (R): H 8.185 8.185 7.644 0.541 RESID 30 (Q): N 116.955 116.955 118.315 -1.360 RESID 30 (Q): HA 4.039 4.039 4.060 -0.021 RESID 30 (Q): CA 58.875 58.875 58.910 -0.035 RESID 30 (Q): CB 28.049 28.049 28.807 -0.758 RESID 30 (Q): H 8.097 8.097 7.759 0.338 RESID 31 (I): N 121.761 121.761 120.926 0.835 RESID 31 (I): HA 3.675 3.675 3.643 0.032 RESID 31 (I): CA 65.204 65.204 65.238 -0.034 RESID 31 (I): CB 37.042 37.042 37.975 -0.933 RESID 31 (I): H 8.386 8.386 7.639 0.747 RESID 32 (Y): N 120.917 120.917 120.576 0.341 RESID 32 (Y): HA 4.128 4.128 4.071 0.057 RESID 32 (Y): CA 60.971 60.971 62.153 -1.182 RESID 32 (Y): CB 38.217 38.217 38.484 -0.267 RESID 32 (Y): H 8.330 8.330 8.080 0.250 RESID 33 (L): N 117.824 117.824 119.197 -1.373 RESID 33 (L): HA 3.853 3.853 3.549 0.304 RESID 33 (L): CA 57.597 57.597 58.082 -0.485 RESID 33 (L): CB 41.731 41.731 41.492 0.239 RESID 33 (L): H 8.446 8.446 7.713 0.733 RESID 34 (S): N 114.939 114.939 114.517 0.422 RESID 34 (S): HA 4.297 4.297 3.902 0.395 RESID 34 (S): CA 61.643 61.643 61.763 -0.120 RESID 34 (S): CB 63.560 63.560 62.951 0.609 RESID 34 (S): H 8.002 8.002 8.219 -0.217 RESID 35 (G): N 110.407 110.407 109.313 1.094 RESID 35 (G): CA 46.683 46.683 46.458 0.225 RESID 35 (G): H 8.354 8.354 7.526 0.828 RESID 36 (L): N 121.693 121.693 121.617 0.076 RESID 36 (L): HA 4.013 4.013 3.944 0.069 RESID 36 (L): CA 57.118 57.118 57.188 -0.070 RESID 36 (L): CB 41.785 41.785 41.682 0.103 RESID 36 (L): H 8.198 8.198 7.457 0.741 RESID 37 (H): N 115.842 115.842 117.379 -1.537 RESID 37 (H): HA 4.564 4.564 4.432 0.132 RESID 37 (H): CA 56.339 56.339 58.155 -1.816 RESID 37 (H): CB 28.900 28.900 29.688 -0.788 RESID 37 (H): H 7.912 7.912 8.064 -0.152 RESID 38 (S): N 114.737 114.737 114.591 0.146 RESID 38 (S): HA 4.342 4.342 4.311 0.031 RESID 38 (S): CA 59.833 59.833 59.842 -0.009 RESID 38 (S): CB 62.868 62.868 62.212 0.656 RESID 38 (S): H 7.871 7.871 7.778 0.093 RESID 39 (W): N 122.888 122.888 122.818 0.070 RESID 39 (W): HA 4.492 4.492 4.439 0.053 RESID 39 (W): CA 57.916 57.916 58.990 -1.074 RESID 39 (W): CB 29.220 29.220 30.247 -1.027 RESID 39 (W): H 7.968 7.968 7.332 0.636 RESID 40 (K): N 120.822 120.822 119.654 1.168 RESID 40 (K): HA 4.270 4.270 4.241 0.029 RESID 40 (K): CA 56.213 56.213 56.161 0.052 RESID 40 (K): CB 32.570 32.570 32.906 -0.335 RESID 40 (K): H 7.775 7.775 7.689 0.086 RESID 41 (K): N 123.403 123.403 122.362 1.041 RESID 41 (K): HA 4.199 4.199 4.220 -0.021 RESID 41 (K): CA 56.905 56.905 56.366 0.539 RESID 41 (K): CB 32.197 32.197 33.002 -0.805 RESID 41 (K): H 8.087 8.087 8.199 -0.112 N HA C CA CB H RESID 3 (E): -0.290 -0.206 ----- 0.679 -0.920 -0.004 RESID 4 (A): -1.455 0.064 ----- 0.134 -0.300 -0.289 RESID 5 (H): -0.972 0.324 ----- -2.695 -1.509 -0.045 RESID 6 (Q): 2.989 -0.297 ----- 0.637 -0.548 0.195 RESID 7 (A): 0.908 -0.293 ----- 0.180 -1.801 0.030 RESID 8 (V): 2.053 -0.573 ----- 0.621 -1.493 -0.359 RESID 9 (A): 0.164 0.335 ----- -0.633 1.508 -0.243 RESID 10 (F): 3.291 -0.375 ----- 2.115 0.783 -0.083 RESID 11 (Q): 3.535 -0.374 ----- 0.500 -1.515 -0.591 RESID 12 (F): 0.204 -0.094 ----- 0.820 0.768 0.036 RESID 13 (T): -1.885 0.151 ----- 0.049 0.235 -0.617 RESID 14 (V): -1.817 -0.020 ----- -0.669 -0.042 0.087 RESID 15 (T): -1.035 ----- ----- 0.813 -2.141 -0.066 RESID 17 (D): -4.789 0.221 ----- -0.752 0.106 -0.182 RESID 18 (G): 3.844 ----- ----- 0.653 ----- -0.459 RESID 19 (I): -1.022 -0.145 ----- -1.440 0.096 0.407 RESID 20 (D): -0.944 0.314 ----- -0.145 -1.243 -0.298 RESID 21 (L): 6.591 -0.058 ----- -0.249 0.407 0.769 RESID 22 (R): 0.587 0.552 ----- -0.499 -0.696 -0.290 RESID 23 (L): -0.739 0.115 ----- -2.031 0.376 -0.411 RESID 24 (S): 0.475 -0.371 ----- -0.441 0.263 0.260 RESID 25 (H): -2.657 0.308 ----- 0.207 -0.187 -0.531 RESID 26 (E): 1.186 0.179 ----- 0.030 -0.260 0.115 RESID 27 (A): 0.753 0.053 ----- 0.610 0.439 0.042 RESID 28 (L): -1.769 0.006 ----- 0.505 -0.146 0.510 RESID 29 (R): -0.013 0.011 ----- 0.182 0.230 0.541 RESID 30 (Q): -1.360 -0.021 ----- -0.035 -0.758 0.338 RESID 31 (I): 0.835 0.032 ----- -0.034 -0.933 0.747 RESID 32 (Y): 0.341 0.057 ----- -1.182 -0.267 0.250 RESID 33 (L): -1.373 0.304 ----- -0.485 0.239 0.733 RESID 34 (S): 0.422 0.395 ----- -0.120 0.609 -0.217 RESID 35 (G): 1.094 ----- ----- 0.225 ----- 0.828 RESID 36 (L): 0.076 0.069 ----- -0.070 0.103 0.741 RESID 37 (H): -1.537 0.132 ----- -1.816 -0.788 -0.152 RESID 38 (S): 0.146 0.031 ----- -0.009 0.656 0.093 RESID 39 (W): 0.070 0.053 ----- -1.074 -1.027 0.636 RESID 40 (K): 1.168 0.029 ----- 0.052 -0.335 0.086 RESID 41 (K): 1.041 -0.021 ----- 0.539 -0.805 -0.112 DATA CS_STAT_INFO N RMS: 2.027 ppm Count: 39 Average Difference: -0.264 +/- 2.036 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 40 Average Difference: -0.015 +/- 0.312 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: 0.882 ppm Count: 39 Average Difference: 0.127 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 37 Average Difference: 0.285 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 39 Average Difference: -0.076 +/- 0.408 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 124.030 3.330 RESID 2 (A): HA 4.329 4.329 4.170 0.159 RESID 2 (A): CA 52.379 52.379 52.520 -0.141 RESID 2 (A): CB 19.051 19.051 19.063 -0.012 RESID 2 (A): H 8.637 8.637 8.225 0.412 RESID 3 (E): N 121.660 121.660 120.894 0.766 RESID 3 (E): HA 4.217 4.217 4.529 -0.312 RESID 3 (E): CA 56.479 56.479 56.119 0.360 RESID 3 (E): CB 30.019 30.019 31.313 -1.294 RESID 3 (E): H 8.421 8.421 8.511 -0.090 RESID 4 (A): N 125.777 125.777 126.679 -0.902 RESID 4 (A): HA 4.262 4.262 4.536 -0.274 RESID 4 (A): CA 52.220 52.220 51.616 0.604 RESID 4 (A): CB 19.104 19.104 20.376 -1.272 RESID 4 (A): H 8.306 8.306 8.306 -0.000 RESID 5 (H): N 118.168 118.168 119.328 -1.160 RESID 5 (H): HA 4.706 4.706 4.876 -0.170 RESID 5 (H): CA 54.669 54.669 55.749 -1.080 RESID 5 (H): CB 28.847 28.847 31.932 -3.085 RESID 5 (H): H 8.431 8.431 8.511 -0.080 RESID 6 (Q): N 122.323 122.323 122.404 -0.081 RESID 6 (Q): HA 4.339 4.339 4.378 -0.039 RESID 6 (Q): CA 55.734 55.734 55.585 0.149 RESID 6 (Q): CB 29.593 29.593 29.510 0.083 RESID 6 (Q): H 8.337 8.337 8.677 -0.340 RESID 7 (A): N 126.205 126.205 126.447 -0.242 RESID 7 (A): HA 4.349 4.349 4.343 0.006 RESID 7 (A): CA 52.060 52.060 52.353 -0.293 RESID 7 (A): CB 19.264 19.264 19.625 -0.361 RESID 7 (A): H 8.374 8.374 8.405 -0.031 RESID 8 (V): N 121.228 121.228 121.459 -0.231 RESID 8 (V): HA 3.965 3.965 4.232 -0.267 RESID 8 (V): CA 62.176 62.176 61.768 0.408 RESID 8 (V): CB 32.308 32.308 34.600 -2.292 RESID 8 (V): H 8.200 8.200 8.449 -0.249 RESID 9 (A): N 128.767 128.767 130.174 -1.407 RESID 9 (A): HA 4.412 4.412 4.130 0.282 RESID 9 (A): CA 53.338 53.338 53.958 -0.620 RESID 9 (A): CB 20.225 20.225 18.694 1.531 RESID 9 (A): H 8.324 8.324 8.618 -0.294 RESID 10 (F): N 115.148 115.148 112.015 3.133 RESID 10 (F): HA 5.385 5.385 5.735 -0.350 RESID 10 (F): CA 55.893 55.893 53.556 2.337 RESID 10 (F): CB 41.944 41.944 40.888 1.056 RESID 10 (F): H 7.578 7.578 7.738 -0.160 RESID 11 (Q): N 123.516 123.516 121.305 2.211 RESID 11 (Q): HA 4.454 4.454 4.845 -0.391 RESID 11 (Q): CA 55.308 55.308 54.555 0.753 RESID 11 (Q): CB 31.771 31.771 33.143 -1.372 RESID 11 (Q): H 8.653 8.653 9.208 -0.555 RESID 12 (F): N 126.845 126.845 126.992 -0.147 RESID 12 (F): HA 5.581 5.581 5.676 -0.095 RESID 12 (F): CA 56.319 56.319 55.562 0.757 RESID 12 (F): CB 42.317 42.317 41.396 0.921 RESID 12 (F): H 8.769 8.769 8.840 -0.071 RESID 13 (T): N 122.078 122.078 124.333 -2.255 RESID 13 (T): HA 4.492 4.492 4.323 0.169 RESID 13 (T): CA 61.111 61.111 61.088 0.023 RESID 13 (T): CB 71.757 71.757 71.861 -0.104 RESID 13 (T): H 8.724 8.724 9.198 -0.474 RESID 14 (V): N 125.702 125.702 127.079 -1.377 RESID 14 (V): HA 4.492 4.492 4.601 -0.109 RESID 14 (V): CA 60.898 60.898 61.223 -0.325 RESID 14 (V): CB 32.521 32.521 33.467 -0.946 RESID 14 (V): H 8.573 8.573 8.366 0.207 RESID 15 (T): N 121.390 121.390 122.633 -1.243 RESID 15 (T): CA 58.895 58.895 58.705 0.190 RESID 15 (T): CB 68.453 68.453 69.068 -0.615 RESID 15 (T): H 8.888 8.888 8.791 0.097 RESID 17 (D): N 111.883 111.883 116.739 -4.856 RESID 17 (D): HA 4.778 4.778 4.602 0.176 RESID 17 (D): CA 54.190 54.190 54.415 -0.225 RESID 17 (D): CB 41.727 41.727 41.127 0.600 RESID 17 (D): H 7.742 7.742 8.420 -0.678 RESID 18 (G): N 110.771 110.771 106.993 3.778 RESID 18 (G): CA 45.724 45.724 45.085 0.639 RESID 18 (G): H 7.461 7.461 7.881 -0.420 RESID 19 (I): N 115.499 115.499 116.737 -1.238 RESID 19 (I): HA 5.188 5.188 5.304 -0.116 RESID 19 (I): CA 57.857 57.857 59.241 -1.384 RESID 19 (I): CB 42.211 42.211 42.164 0.047 RESID 19 (I): H 8.631 8.631 8.222 0.409 RESID 20 (D): N 123.215 123.215 123.377 -0.162 RESID 20 (D): HA 5.447 5.447 5.093 0.354 RESID 20 (D): CA 53.072 53.072 53.019 0.053 RESID 20 (D): CB 43.222 43.222 44.707 -1.485 RESID 20 (D): H 8.694 8.694 9.017 -0.323 RESID 21 (L): N 129.031 129.031 123.736 5.295 RESID 21 (L): HA 5.269 5.269 5.327 -0.058 RESID 21 (L): CA 53.764 53.764 54.400 -0.636 RESID 21 (L): CB 45.139 45.139 44.551 0.588 RESID 21 (L): H 9.421 9.421 8.623 0.798 RESID 22 (R): N 124.860 124.860 124.505 0.355 RESID 22 (R): HA 5.385 5.385 4.704 0.681 RESID 22 (R): CA 54.403 54.403 55.043 -0.640 RESID 22 (R): CB 32.840 32.840 32.770 0.070 RESID 22 (R): H 8.862 8.862 9.208 -0.346 RESID 23 (L): N 122.825 122.825 123.833 -1.008 RESID 23 (L): HA 5.269 5.269 5.171 0.098 RESID 23 (L): CA 52.166 52.166 54.072 -1.906 RESID 23 (L): CB 45.454 45.454 44.986 0.468 RESID 23 (L): H 8.149 8.149 8.485 -0.336 RESID 24 (S): N 118.505 118.505 117.757 0.748 RESID 24 (S): HA 4.189 4.189 4.517 -0.328 RESID 24 (S): CA 57.331 57.331 57.730 -0.399 RESID 24 (S): CB 64.678 64.678 64.423 0.255 RESID 24 (S): H 8.428 8.428 8.328 0.100 RESID 25 (H): N 120.283 120.283 123.189 -2.906 RESID 25 (H): HA 4.493 4.493 4.264 0.229 RESID 25 (H): CA 59.993 59.993 60.082 -0.089 RESID 25 (H): CB 29.806 29.806 30.139 -0.333 RESID 25 (H): H 8.280 8.280 9.067 -0.787 RESID 26 (E): N 120.235 120.235 118.359 1.876 RESID 26 (E): HA 4.306 4.306 4.134 0.172 RESID 26 (E): CA 58.821 58.821 58.881 -0.060 RESID 26 (E): CB 28.794 28.794 28.860 -0.066 RESID 26 (E): H 8.605 8.605 8.796 -0.191 RESID 27 (A): N 123.290 123.290 122.255 1.035 RESID 27 (A): HA 4.030 4.030 3.996 0.034 RESID 27 (A): CA 55.414 55.414 54.718 0.696 RESID 27 (A): CB 18.678 18.678 18.006 0.672 RESID 27 (A): H 7.939 7.939 7.687 0.252 RESID 28 (L): N 116.982 116.982 118.352 -1.370 RESID 28 (L): HA 3.974 3.974 3.948 0.026 RESID 28 (L): CA 58.076 58.076 57.715 0.361 RESID 28 (L): CB 41.412 41.412 41.566 -0.154 RESID 28 (L): H 8.051 8.051 7.469 0.582 RESID 29 (R): N 119.663 119.663 119.029 0.634 RESID 29 (R): HA 3.968 3.968 4.020 -0.052 RESID 29 (R): CA 59.939 59.939 59.961 -0.022 RESID 29 (R): CB 30.231 30.231 29.933 0.298 RESID 29 (R): H 8.185 8.185 7.675 0.510 RESID 30 (Q): N 116.955 116.955 119.127 -2.172 RESID 30 (Q): HA 4.039 4.039 4.114 -0.075 RESID 30 (Q): CA 58.875 58.875 58.846 0.029 RESID 30 (Q): CB 28.049 28.049 28.719 -0.670 RESID 30 (Q): H 8.097 8.097 7.753 0.344 RESID 31 (I): N 121.761 121.761 120.986 0.775 RESID 31 (I): HA 3.675 3.675 3.677 -0.002 RESID 31 (I): CA 65.204 65.204 65.374 -0.169 RESID 31 (I): CB 37.042 37.042 37.975 -0.933 RESID 31 (I): H 8.386 8.386 7.668 0.718 RESID 32 (Y): N 120.917 120.917 120.349 0.568 RESID 32 (Y): HA 4.128 4.128 4.147 -0.019 RESID 32 (Y): CA 60.971 60.971 62.322 -1.351 RESID 32 (Y): CB 38.217 38.217 38.720 -0.503 RESID 32 (Y): H 8.330 8.330 8.046 0.284 RESID 33 (L): N 117.824 117.824 119.021 -1.197 RESID 33 (L): HA 3.853 3.853 3.791 0.062 RESID 33 (L): CA 57.597 57.597 57.960 -0.363 RESID 33 (L): CB 41.731 41.731 41.719 0.012 RESID 33 (L): H 8.446 8.446 7.922 0.524 RESID 34 (S): N 114.939 114.939 114.085 0.854 RESID 34 (S): HA 4.297 4.297 4.079 0.218 RESID 34 (S): CA 61.643 61.643 61.455 0.188 RESID 34 (S): CB 63.560 63.560 62.982 0.578 RESID 34 (S): H 8.002 8.002 8.664 -0.662 RESID 35 (G): N 110.407 110.407 108.740 1.667 RESID 35 (G): CA 46.683 46.683 46.547 0.136 RESID 35 (G): H 8.354 8.354 7.694 0.660 RESID 36 (L): N 121.693 121.693 123.790 -2.097 RESID 36 (L): HA 4.013 4.013 3.908 0.105 RESID 36 (L): CA 57.118 57.118 57.207 -0.089 RESID 36 (L): CB 41.785 41.785 41.672 0.113 RESID 36 (L): H 8.198 8.198 7.932 0.266 RESID 37 (H): N 115.842 115.842 117.074 -1.232 RESID 37 (H): HA 4.564 4.564 4.535 0.029 RESID 37 (H): CA 56.339 56.339 59.110 -2.771 RESID 37 (H): CB 28.900 28.900 29.484 -0.584 RESID 37 (H): H 7.912 7.912 8.241 -0.329 RESID 38 (S): N 114.737 114.737 116.045 -1.308 RESID 38 (S): HA 4.342 4.342 4.292 0.050 RESID 38 (S): CA 59.833 59.833 60.408 -0.575 RESID 38 (S): CB 62.868 62.868 62.011 0.857 RESID 38 (S): H 7.871 7.871 7.775 0.096 RESID 39 (W): N 122.888 122.888 122.270 0.618 RESID 39 (W): HA 4.492 4.492 4.443 0.049 RESID 39 (W): CA 57.916 57.916 58.823 -0.907 RESID 39 (W): CB 29.220 29.220 30.178 -0.958 RESID 39 (W): H 7.968 7.968 7.408 0.560 RESID 40 (K): N 120.822 120.822 119.304 1.518 RESID 40 (K): HA 4.270 4.270 3.969 0.301 RESID 40 (K): CA 56.213 56.213 56.539 -0.326 RESID 40 (K): CB 32.570 32.570 30.779 1.791 RESID 40 (K): H 7.775 7.775 7.737 0.038 RESID 41 (K): N 123.403 123.403 121.738 1.665 RESID 41 (K): HA 4.199 4.199 4.610 -0.411 RESID 41 (K): CA 56.905 56.905 56.718 0.187 RESID 41 (K): CB 32.197 32.197 33.131 -0.934 RESID 41 (K): H 8.087 8.087 8.374 -0.287 N HA C CA CB H RESID 3 (E): 0.766 -0.312 ----- 0.360 -1.294 -0.090 RESID 4 (A): -0.902 -0.274 ----- 0.604 -1.272 -0.000 RESID 5 (H): -1.160 -0.170 ----- -1.080 -3.085 -0.080 RESID 6 (Q): -0.081 -0.039 ----- 0.149 0.083 -0.340 RESID 7 (A): -0.242 0.006 ----- -0.293 -0.361 -0.031 RESID 8 (V): -0.231 -0.267 ----- 0.408 -2.292 -0.249 RESID 9 (A): -1.407 0.282 ----- -0.620 1.531 -0.294 RESID 10 (F): 3.133 -0.350 ----- 2.337 1.056 -0.160 RESID 11 (Q): 2.211 -0.391 ----- 0.753 -1.372 -0.555 RESID 12 (F): -0.147 -0.095 ----- 0.757 0.921 -0.071 RESID 13 (T): -2.255 0.169 ----- 0.023 -0.104 -0.474 RESID 14 (V): -1.377 -0.109 ----- -0.325 -0.946 0.207 RESID 15 (T): -1.243 ----- ----- 0.190 -0.615 0.097 RESID 17 (D): -4.856 0.176 ----- -0.225 0.600 -0.678 RESID 18 (G): 3.778 ----- ----- 0.639 ----- -0.420 RESID 19 (I): -1.238 -0.116 ----- -1.384 0.047 0.409 RESID 20 (D): -0.162 0.354 ----- 0.053 -1.485 -0.323 RESID 21 (L): 5.295 -0.058 ----- -0.636 0.588 0.798 RESID 22 (R): 0.355 0.681 ----- -0.640 0.070 -0.346 RESID 23 (L): -1.008 0.098 ----- -1.906 0.468 -0.336 RESID 24 (S): 0.748 -0.328 ----- -0.399 0.255 0.100 RESID 25 (H): -2.906 0.229 ----- -0.089 -0.333 -0.787 RESID 26 (E): 1.876 0.172 ----- -0.060 -0.066 -0.191 RESID 27 (A): 1.035 0.034 ----- 0.696 0.672 0.252 RESID 28 (L): -1.370 0.026 ----- 0.361 -0.154 0.582 RESID 29 (R): 0.634 -0.052 ----- -0.022 0.298 0.510 RESID 30 (Q): -2.172 -0.075 ----- 0.029 -0.670 0.344 RESID 31 (I): 0.775 -0.002 ----- -0.169 -0.933 0.718 RESID 32 (Y): 0.568 -0.019 ----- -1.351 -0.503 0.284 RESID 33 (L): -1.197 0.062 ----- -0.363 0.012 0.524 RESID 34 (S): 0.854 0.218 ----- 0.188 0.578 -0.662 RESID 35 (G): 1.667 ----- ----- 0.136 ----- 0.660 RESID 36 (L): -2.097 0.105 ----- -0.089 0.113 0.266 RESID 37 (H): -1.232 0.029 ----- -2.771 -0.584 -0.329 RESID 38 (S): -1.308 0.050 ----- -0.575 0.857 0.096 RESID 39 (W): 0.618 0.049 ----- -0.907 -0.958 0.560 RESID 40 (K): 1.518 0.301 ----- -0.326 1.791 0.038 RESID 41 (K): 1.665 -0.411 ----- 0.187 -0.934 -0.287 DATA CS_STAT_INFO N RMS: 1.944 ppm Count: 39 Average Difference: -0.057 +/- 1.968 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 40 Average Difference: 0.011 +/- 0.301 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: 0.843 ppm Count: 39 Average Difference: 0.167 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.007 ppm Count: 37 Average Difference: 0.217 +/- 0.997 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 39 Average Difference: -0.004 +/- 0.417 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 124.737 2.623 RESID 2 (A): HA 4.329 4.329 4.427 -0.098 RESID 2 (A): CA 52.379 52.379 52.166 0.213 RESID 2 (A): CB 19.051 19.051 19.468 -0.417 RESID 2 (A): H 8.637 8.637 7.846 0.791 RESID 3 (E): N 121.660 121.660 120.703 0.957 RESID 3 (E): HA 4.217 4.217 4.098 0.119 RESID 3 (E): CA 56.479 56.479 57.263 -0.784 RESID 3 (E): CB 30.019 30.019 29.760 0.259 RESID 3 (E): H 8.421 8.421 8.688 -0.267 RESID 4 (A): N 125.777 125.777 123.355 2.422 RESID 4 (A): HA 4.262 4.262 4.165 0.097 RESID 4 (A): CA 52.220 52.220 52.204 0.016 RESID 4 (A): CB 19.104 19.104 19.334 -0.230 RESID 4 (A): H 8.306 8.306 7.579 0.728 RESID 5 (H): N 118.168 118.168 119.849 -1.681 RESID 5 (H): HA 4.706 4.706 4.732 -0.026 RESID 5 (H): CA 54.669 54.669 55.756 -1.087 RESID 5 (H): CB 28.847 28.847 30.978 -2.131 RESID 5 (H): H 8.431 8.431 8.457 -0.026 RESID 6 (Q): N 122.323 122.323 123.939 -1.616 RESID 6 (Q): HA 4.339 4.339 4.453 -0.114 RESID 6 (Q): CA 55.734 55.734 55.875 -0.141 RESID 6 (Q): CB 29.593 29.593 29.460 0.133 RESID 6 (Q): H 8.337 8.337 8.587 -0.250 RESID 7 (A): N 126.205 126.205 125.378 0.827 RESID 7 (A): HA 4.349 4.349 4.663 -0.314 RESID 7 (A): CA 52.060 52.060 51.474 0.586 RESID 7 (A): CB 19.264 19.264 20.922 -1.659 RESID 7 (A): H 8.374 8.374 8.331 0.043 RESID 8 (V): N 121.228 121.228 120.478 0.750 RESID 8 (V): HA 3.965 3.965 4.346 -0.381 RESID 8 (V): CA 62.176 62.176 62.463 -0.287 RESID 8 (V): CB 32.308 32.308 33.210 -0.902 RESID 8 (V): H 8.200 8.200 8.525 -0.325 RESID 9 (A): N 128.767 128.767 129.683 -0.916 RESID 9 (A): HA 4.412 4.412 4.446 -0.034 RESID 9 (A): CA 53.338 53.338 52.788 0.550 RESID 9 (A): CB 20.225 20.225 19.653 0.572 RESID 9 (A): H 8.324 8.324 8.365 -0.041 RESID 10 (F): N 115.148 115.148 115.687 -0.539 RESID 10 (F): HA 5.385 5.385 5.775 -0.390 RESID 10 (F): CA 55.893 55.893 53.799 2.094 RESID 10 (F): CB 41.944 41.944 40.350 1.594 RESID 10 (F): H 7.578 7.578 7.680 -0.102 RESID 11 (Q): N 123.516 123.516 121.307 2.209 RESID 11 (Q): HA 4.454 4.454 4.842 -0.388 RESID 11 (Q): CA 55.308 55.308 54.724 0.584 RESID 11 (Q): CB 31.771 31.771 33.273 -1.502 RESID 11 (Q): H 8.653 8.653 9.037 -0.384 RESID 12 (F): N 126.845 126.845 125.810 1.035 RESID 12 (F): HA 5.581 5.581 5.676 -0.095 RESID 12 (F): CA 56.319 56.319 55.389 0.930 RESID 12 (F): CB 42.317 42.317 41.276 1.041 RESID 12 (F): H 8.769 8.769 8.788 -0.019 RESID 13 (T): N 122.078 122.078 121.882 0.196 RESID 13 (T): HA 4.492 4.492 4.439 0.053 RESID 13 (T): CA 61.111 61.111 60.514 0.597 RESID 13 (T): CB 71.757 71.757 71.499 0.259 RESID 13 (T): H 8.724 8.724 9.201 -0.477 RESID 14 (V): N 125.702 125.702 127.477 -1.775 RESID 14 (V): HA 4.492 4.492 4.492 0.000 RESID 14 (V): CA 60.898 60.898 60.810 0.087 RESID 14 (V): CB 32.521 32.521 32.949 -0.428 RESID 14 (V): H 8.573 8.573 8.479 0.094 RESID 15 (T): N 121.390 121.390 123.052 -1.662 RESID 15 (T): CA 58.895 58.895 58.801 0.094 RESID 15 (T): CB 68.453 68.453 70.769 -2.316 RESID 15 (T): H 8.888 8.888 8.897 -0.009 RESID 17 (D): N 111.883 111.883 116.799 -4.916 RESID 17 (D): HA 4.778 4.778 4.588 0.190 RESID 17 (D): CA 54.190 54.190 54.945 -0.755 RESID 17 (D): CB 41.727 41.727 41.702 0.025 RESID 17 (D): H 7.742 7.742 8.124 -0.382 RESID 18 (G): N 110.771 110.771 106.812 3.959 RESID 18 (G): CA 45.724 45.724 45.096 0.628 RESID 18 (G): H 7.461 7.461 7.814 -0.353 RESID 19 (I): N 115.499 115.499 116.684 -1.185 RESID 19 (I): HA 5.188 5.188 5.276 -0.088 RESID 19 (I): CA 57.857 57.857 59.263 -1.406 RESID 19 (I): CB 42.211 42.211 42.192 0.019 RESID 19 (I): H 8.631 8.631 8.231 0.400 RESID 20 (D): N 123.215 123.215 123.536 -0.321 RESID 20 (D): HA 5.447 5.447 5.092 0.355 RESID 20 (D): CA 53.072 53.072 52.794 0.278 RESID 20 (D): CB 43.222 43.222 44.608 -1.386 RESID 20 (D): H 8.694 8.694 9.023 -0.329 RESID 21 (L): N 129.031 129.031 123.470 5.561 RESID 21 (L): HA 5.269 5.269 5.343 -0.074 RESID 21 (L): CA 53.764 53.764 54.358 -0.594 RESID 21 (L): CB 45.139 45.139 44.717 0.422 RESID 21 (L): H 9.421 9.421 8.604 0.817 RESID 22 (R): N 124.860 124.860 124.138 0.722 RESID 22 (R): HA 5.385 5.385 4.746 0.639 RESID 22 (R): CA 54.403 54.403 55.033 -0.630 RESID 22 (R): CB 32.840 32.840 32.948 -0.108 RESID 22 (R): H 8.862 8.862 9.060 -0.198 RESID 23 (L): N 122.825 122.825 123.857 -1.032 RESID 23 (L): HA 5.269 5.269 5.208 0.061 RESID 23 (L): CA 52.166 52.166 53.259 -1.093 RESID 23 (L): CB 45.454 45.454 45.091 0.363 RESID 23 (L): H 8.149 8.149 8.523 -0.374 RESID 24 (S): N 118.505 118.505 118.516 -0.011 RESID 24 (S): HA 4.189 4.189 4.557 -0.368 RESID 24 (S): CA 57.331 57.331 57.817 -0.486 RESID 24 (S): CB 64.678 64.678 65.619 -0.941 RESID 24 (S): H 8.428 8.428 8.743 -0.315 RESID 25 (H): N 120.283 120.283 124.144 -3.861 RESID 25 (H): HA 4.493 4.493 4.238 0.255 RESID 25 (H): CA 59.993 59.993 60.378 -0.385 RESID 25 (H): CB 29.806 29.806 29.760 0.046 RESID 25 (H): H 8.280 8.280 8.944 -0.664 RESID 26 (E): N 120.235 120.235 119.577 0.658 RESID 26 (E): HA 4.306 4.306 4.068 0.238 RESID 26 (E): CA 58.821 58.821 58.888 -0.067 RESID 26 (E): CB 28.794 28.794 29.237 -0.443 RESID 26 (E): H 8.605 8.605 8.709 -0.104 RESID 27 (A): N 123.290 123.290 122.286 1.004 RESID 27 (A): HA 4.030 4.030 4.027 0.003 RESID 27 (A): CA 55.414 55.414 54.951 0.463 RESID 27 (A): CB 18.678 18.678 18.316 0.362 RESID 27 (A): H 7.939 7.939 7.677 0.262 RESID 28 (L): N 116.982 116.982 119.064 -2.082 RESID 28 (L): HA 3.974 3.974 3.968 0.006 RESID 28 (L): CA 58.076 58.076 57.684 0.392 RESID 28 (L): CB 41.412 41.412 41.513 -0.101 RESID 28 (L): H 8.051 8.051 7.480 0.571 RESID 29 (R): N 119.663 119.663 119.633 0.030 RESID 29 (R): HA 3.968 3.968 3.959 0.009 RESID 29 (R): CA 59.939 59.939 59.877 0.062 RESID 29 (R): CB 30.231 30.231 29.994 0.238 RESID 29 (R): H 8.185 8.185 7.645 0.540 RESID 30 (Q): N 116.955 116.955 118.456 -1.501 RESID 30 (Q): HA 4.039 4.039 4.137 -0.098 RESID 30 (Q): CA 58.875 58.875 58.857 0.018 RESID 30 (Q): CB 28.049 28.049 28.796 -0.747 RESID 30 (Q): H 8.097 8.097 7.705 0.392 RESID 31 (I): N 121.761 121.761 121.058 0.703 RESID 31 (I): HA 3.675 3.675 3.689 -0.014 RESID 31 (I): CA 65.204 65.204 65.370 -0.166 RESID 31 (I): CB 37.042 37.042 38.006 -0.964 RESID 31 (I): H 8.386 8.386 7.832 0.554 RESID 32 (Y): N 120.917 120.917 120.368 0.549 RESID 32 (Y): HA 4.128 4.128 4.128 0.000 RESID 32 (Y): CA 60.971 60.971 62.199 -1.228 RESID 32 (Y): CB 38.217 38.217 38.600 -0.383 RESID 32 (Y): H 8.330 8.330 8.267 0.063 RESID 33 (L): N 117.824 117.824 118.664 -0.840 RESID 33 (L): HA 3.853 3.853 3.621 0.232 RESID 33 (L): CA 57.597 57.597 57.811 -0.214 RESID 33 (L): CB 41.731 41.731 41.715 0.016 RESID 33 (L): H 8.446 8.446 7.806 0.640 RESID 34 (S): N 114.939 114.939 114.579 0.360 RESID 34 (S): HA 4.297 4.297 4.184 0.113 RESID 34 (S): CA 61.643 61.643 61.759 -0.116 RESID 34 (S): CB 63.560 63.560 62.925 0.635 RESID 34 (S): H 8.002 8.002 8.560 -0.558 RESID 35 (G): N 110.407 110.407 109.103 1.304 RESID 35 (G): CA 46.683 46.683 46.667 0.016 RESID 35 (G): H 8.354 8.354 7.767 0.587 RESID 36 (L): N 121.693 121.693 123.292 -1.599 RESID 36 (L): HA 4.013 4.013 4.035 -0.022 RESID 36 (L): CA 57.118 57.118 57.345 -0.227 RESID 36 (L): CB 41.785 41.785 41.695 0.090 RESID 36 (L): H 8.198 8.198 7.644 0.554 RESID 37 (H): N 115.842 115.842 116.052 -0.210 RESID 37 (H): HA 4.564 4.564 4.589 -0.025 RESID 37 (H): CA 56.339 56.339 58.332 -1.993 RESID 37 (H): CB 28.900 28.900 29.333 -0.433 RESID 37 (H): H 7.912 7.912 8.144 -0.232 RESID 38 (S): N 114.737 114.737 116.343 -1.606 RESID 38 (S): HA 4.342 4.342 4.286 0.056 RESID 38 (S): CA 59.833 59.833 60.436 -0.603 RESID 38 (S): CB 62.868 62.868 61.963 0.905 RESID 38 (S): H 7.871 7.871 7.922 -0.051 RESID 39 (W): N 122.888 122.888 120.502 2.386 RESID 39 (W): HA 4.492 4.492 4.609 -0.117 RESID 39 (W): CA 57.916 57.916 57.866 0.050 RESID 39 (W): CB 29.220 29.220 30.039 -0.819 RESID 39 (W): H 7.968 7.968 7.433 0.535 RESID 40 (K): N 120.822 120.822 119.868 0.954 RESID 40 (K): HA 4.270 4.270 3.949 0.321 RESID 40 (K): CA 56.213 56.213 56.591 -0.378 RESID 40 (K): CB 32.570 32.570 30.877 1.693 RESID 40 (K): H 7.775 7.775 7.640 0.135 RESID 41 (K): N 123.403 123.403 122.333 1.070 RESID 41 (K): HA 4.199 4.199 4.276 -0.077 RESID 41 (K): CA 56.905 56.905 57.268 -0.363 RESID 41 (K): CB 32.197 32.197 32.830 -0.633 RESID 41 (K): H 8.087 8.087 8.346 -0.259 N HA C CA CB H RESID 3 (E): 0.957 0.119 ----- -0.784 0.259 -0.267 RESID 4 (A): 2.422 0.097 ----- 0.016 -0.230 0.728 RESID 5 (H): -1.681 -0.026 ----- -1.087 -2.131 -0.026 RESID 6 (Q): -1.616 -0.114 ----- -0.141 0.133 -0.250 RESID 7 (A): 0.827 -0.314 ----- 0.586 -1.659 0.043 RESID 8 (V): 0.750 -0.381 ----- -0.287 -0.902 -0.325 RESID 9 (A): -0.916 -0.034 ----- 0.550 0.572 -0.041 RESID 10 (F): -0.539 -0.390 ----- 2.094 1.594 -0.102 RESID 11 (Q): 2.209 -0.388 ----- 0.584 -1.502 -0.384 RESID 12 (F): 1.035 -0.095 ----- 0.930 1.041 -0.019 RESID 13 (T): 0.196 0.053 ----- 0.597 0.259 -0.477 RESID 14 (V): -1.775 0.000 ----- 0.087 -0.428 0.094 RESID 15 (T): -1.662 ----- ----- 0.094 -2.316 -0.009 RESID 17 (D): -4.916 0.190 ----- -0.755 0.025 -0.382 RESID 18 (G): 3.959 ----- ----- 0.628 ----- -0.353 RESID 19 (I): -1.185 -0.088 ----- -1.406 0.019 0.400 RESID 20 (D): -0.321 0.355 ----- 0.278 -1.386 -0.329 RESID 21 (L): 5.561 -0.074 ----- -0.594 0.422 0.817 RESID 22 (R): 0.722 0.639 ----- -0.630 -0.108 -0.198 RESID 23 (L): -1.032 0.061 ----- -1.093 0.363 -0.374 RESID 24 (S): -0.011 -0.368 ----- -0.486 -0.941 -0.315 RESID 25 (H): -3.861 0.255 ----- -0.385 0.046 -0.664 RESID 26 (E): 0.658 0.238 ----- -0.067 -0.443 -0.104 RESID 27 (A): 1.004 0.003 ----- 0.463 0.362 0.262 RESID 28 (L): -2.082 0.006 ----- 0.392 -0.101 0.571 RESID 29 (R): 0.030 0.009 ----- 0.062 0.238 0.540 RESID 30 (Q): -1.501 -0.098 ----- 0.018 -0.747 0.392 RESID 31 (I): 0.703 -0.014 ----- -0.166 -0.964 0.554 RESID 32 (Y): 0.549 0.000 ----- -1.228 -0.383 0.063 RESID 33 (L): -0.840 0.232 ----- -0.214 0.016 0.640 RESID 34 (S): 0.360 0.113 ----- -0.116 0.635 -0.558 RESID 35 (G): 1.304 ----- ----- 0.016 ----- 0.587 RESID 36 (L): -1.599 -0.022 ----- -0.227 0.090 0.554 RESID 37 (H): -0.210 -0.025 ----- -1.993 -0.433 -0.232 RESID 38 (S): -1.606 0.056 ----- -0.603 0.905 -0.051 RESID 39 (W): 2.386 -0.117 ----- 0.050 -0.819 0.535 RESID 40 (K): 0.954 0.321 ----- -0.378 1.693 0.135 RESID 41 (K): 1.070 -0.077 ----- -0.363 -0.633 -0.259 DATA CS_STAT_INFO N RMS: 1.938 ppm Count: 39 Average Difference: -0.075 +/- 1.962 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 40 Average Difference: 0.014 +/- 0.291 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: 0.726 ppm Count: 39 Average Difference: 0.137 +/- 0.722 ppm DATA CS_STAT_INFO CB RMS: 0.912 ppm Count: 37 Average Difference: 0.213 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 39 Average Difference: -0.051 +/- 0.416 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.360 127.360 122.814 4.546 RESID 2 (A): HA 4.329 4.329 4.552 -0.223 RESID 2 (A): CA 52.379 52.379 51.873 0.506 RESID 2 (A): CB 19.051 19.051 19.441 -0.390 RESID 2 (A): H 8.637 8.637 7.920 0.717 RESID 3 (E): N 121.660 121.660 120.133 1.527 RESID 3 (E): HA 4.217 4.217 4.231 -0.014 RESID 3 (E): CA 56.479 56.479 56.461 0.018 RESID 3 (E): CB 30.019 30.019 29.914 0.105 RESID 3 (E): H 8.421 8.421 8.124 0.297 RESID 4 (A): N 125.777 125.777 127.408 -1.631 RESID 4 (A): HA 4.262 4.262 4.184 0.078 RESID 4 (A): CA 52.220 52.220 52.358 -0.139 RESID 4 (A): CB 19.104 19.104 19.433 -0.330 RESID 4 (A): H 8.306 8.306 8.147 0.159 RESID 5 (H): N 118.168 118.168 119.708 -1.540 RESID 5 (H): HA 4.706 4.706 4.767 -0.061 RESID 5 (H): CA 54.669 54.669 55.868 -1.199 RESID 5 (H): CB 28.847 28.847 31.332 -2.485 RESID 5 (H): H 8.431 8.431 8.449 -0.018 RESID 6 (Q): N 122.323 122.323 123.105 -0.782 RESID 6 (Q): HA 4.339 4.339 4.628 -0.289 RESID 6 (Q): CA 55.734 55.734 55.251 0.483 RESID 6 (Q): CB 29.593 29.593 30.238 -0.644 RESID 6 (Q): H 8.337 8.337 8.599 -0.262 RESID 7 (A): N 126.205 126.205 125.957 0.248 RESID 7 (A): HA 4.349 4.349 4.787 -0.438 RESID 7 (A): CA 52.060 52.060 51.731 0.329 RESID 7 (A): CB 19.264 19.264 20.410 -1.146 RESID 7 (A): H 8.374 8.374 8.430 -0.056 RESID 8 (V): N 121.228 121.228 119.178 2.050 RESID 8 (V): HA 3.965 3.965 4.582 -0.617 RESID 8 (V): CA 62.176 62.176 60.502 1.674 RESID 8 (V): CB 32.308 32.308 33.679 -1.371 RESID 8 (V): H 8.200 8.200 7.978 0.222 RESID 9 (A): N 128.767 128.767 122.768 5.999 RESID 9 (A): HA 4.412 4.412 4.554 -0.142 RESID 9 (A): CA 53.338 53.338 54.122 -0.784 RESID 9 (A): CB 20.225 20.225 19.431 0.794 RESID 9 (A): H 8.324 8.324 8.443 -0.119 RESID 10 (F): N 115.148 115.148 114.308 0.840 RESID 10 (F): HA 5.385 5.385 5.729 -0.344 RESID 10 (F): CA 55.893 55.893 53.814 2.079 RESID 10 (F): CB 41.944 41.944 40.945 0.999 RESID 10 (F): H 7.578 7.578 7.966 -0.388 RESID 11 (Q): N 123.516 123.516 123.129 0.387 RESID 11 (Q): HA 4.454 4.454 4.550 -0.096 RESID 11 (Q): CA 55.308 55.308 54.103 1.205 RESID 11 (Q): CB 31.771 31.771 33.390 -1.619 RESID 11 (Q): H 8.653 8.653 9.090 -0.437 RESID 12 (F): N 126.845 126.845 127.119 -0.274 RESID 12 (F): HA 5.581 5.581 5.635 -0.054 RESID 12 (F): CA 56.319 56.319 55.097 1.222 RESID 12 (F): CB 42.317 42.317 41.159 1.158 RESID 12 (F): H 8.769 8.769 8.601 0.168 RESID 13 (T): N 122.078 122.078 120.930 1.148 RESID 13 (T): HA 4.492 4.492 4.446 0.046 RESID 13 (T): CA 61.111 61.111 60.406 0.705 RESID 13 (T): CB 71.757 71.757 71.709 0.048 RESID 13 (T): H 8.724 8.724 9.187 -0.463 RESID 14 (V): N 125.702 125.702 127.500 -1.798 RESID 14 (V): HA 4.492 4.492 4.471 0.021 RESID 14 (V): CA 60.898 60.898 62.008 -1.109 RESID 14 (V): CB 32.521 32.521 32.810 -0.289 RESID 14 (V): H 8.573 8.573 8.399 0.174 RESID 15 (T): N 121.390 121.390 122.422 -1.032 RESID 15 (T): CA 58.895 58.895 58.431 0.464 RESID 15 (T): CB 68.453 68.453 70.919 -2.466 RESID 15 (T): H 8.888 8.888 8.938 -0.050 RESID 17 (D): N 111.883 111.883 118.319 -6.436 RESID 17 (D): HA 4.778 4.778 4.641 0.137 RESID 17 (D): CA 54.190 54.190 54.767 -0.577 RESID 17 (D): CB 41.727 41.727 41.964 -0.237 RESID 17 (D): H 7.742 7.742 8.337 -0.595 RESID 18 (G): N 110.771 110.771 107.098 3.673 RESID 18 (G): CA 45.724 45.724 45.103 0.621 RESID 18 (G): H 7.461 7.461 7.745 -0.284 RESID 19 (I): N 115.499 115.499 116.809 -1.310 RESID 19 (I): HA 5.188 5.188 5.275 -0.087 RESID 19 (I): CA 57.857 57.857 59.161 -1.304 RESID 19 (I): CB 42.211 42.211 42.205 0.006 RESID 19 (I): H 8.631 8.631 8.233 0.398 RESID 20 (D): N 123.215 123.215 123.460 -0.245 RESID 20 (D): HA 5.447 5.447 5.067 0.380 RESID 20 (D): CA 53.072 53.072 52.778 0.294 RESID 20 (D): CB 43.222 43.222 44.500 -1.278 RESID 20 (D): H 8.694 8.694 9.000 -0.306 RESID 21 (L): N 129.031 129.031 123.488 5.543 RESID 21 (L): HA 5.269 5.269 5.342 -0.073 RESID 21 (L): CA 53.764 53.764 54.310 -0.546 RESID 21 (L): CB 45.139 45.139 45.008 0.131 RESID 21 (L): H 9.421 9.421 8.592 0.829 RESID 22 (R): N 124.860 124.860 123.729 1.131 RESID 22 (R): HA 5.385 5.385 4.755 0.630 RESID 22 (R): CA 54.403 54.403 54.900 -0.497 RESID 22 (R): CB 32.840 32.840 33.374 -0.534 RESID 22 (R): H 8.862 8.862 9.200 -0.338 RESID 23 (L): N 122.825 122.825 123.417 -0.592 RESID 23 (L): HA 5.269 5.269 5.269 0.000 RESID 23 (L): CA 52.166 52.166 53.779 -1.613 RESID 23 (L): CB 45.454 45.454 45.288 0.166 RESID 23 (L): H 8.149 8.149 8.522 -0.373 RESID 24 (S): N 118.505 118.505 118.323 0.182 RESID 24 (S): HA 4.189 4.189 4.506 -0.317 RESID 24 (S): CA 57.331 57.331 57.801 -0.470 RESID 24 (S): CB 64.678 64.678 65.121 -0.443 RESID 24 (S): H 8.428 8.428 8.517 -0.089 RESID 25 (H): N 120.283 120.283 122.553 -2.270 RESID 25 (H): HA 4.493 4.493 4.293 0.200 RESID 25 (H): CA 59.993 59.993 60.145 -0.152 RESID 25 (H): CB 29.806 29.806 29.743 0.063 RESID 25 (H): H 8.280 8.280 8.875 -0.595 RESID 26 (E): N 120.235 120.235 119.243 0.992 RESID 26 (E): HA 4.306 4.306 4.155 0.151 RESID 26 (E): CA 58.821 58.821 58.830 -0.009 RESID 26 (E): CB 28.794 28.794 29.270 -0.475 RESID 26 (E): H 8.605 8.605 8.908 -0.303 RESID 27 (A): N 123.290 123.290 122.542 0.748 RESID 27 (A): HA 4.030 4.030 4.117 -0.087 RESID 27 (A): CA 55.414 55.414 54.864 0.550 RESID 27 (A): CB 18.678 18.678 18.166 0.512 RESID 27 (A): H 7.939 7.939 7.791 0.148 RESID 28 (L): N 116.982 116.982 118.335 -1.353 RESID 28 (L): HA 3.974 3.974 3.982 -0.008 RESID 28 (L): CA 58.076 58.076 57.697 0.379 RESID 28 (L): CB 41.412 41.412 41.620 -0.208 RESID 28 (L): H 8.051 8.051 7.493 0.558 RESID 29 (R): N 119.663 119.663 119.346 0.317 RESID 29 (R): HA 3.968 3.968 4.058 -0.090 RESID 29 (R): CA 59.939 59.939 59.821 0.118 RESID 29 (R): CB 30.231 30.231 30.001 0.230 RESID 29 (R): H 8.185 8.185 7.671 0.514 RESID 30 (Q): N 116.955 116.955 118.603 -1.648 RESID 30 (Q): HA 4.039 4.039 4.172 -0.133 RESID 30 (Q): CA 58.875 58.875 58.375 0.500 RESID 30 (Q): CB 28.049 28.049 28.476 -0.427 RESID 30 (Q): H 8.097 8.097 8.085 0.012 RESID 31 (I): N 121.761 121.761 121.051 0.710 RESID 31 (I): HA 3.675 3.675 3.665 0.010 RESID 31 (I): CA 65.204 65.204 65.343 -0.139 RESID 31 (I): CB 37.042 37.042 37.946 -0.904 RESID 31 (I): H 8.386 8.386 7.742 0.644 RESID 32 (Y): N 120.917 120.917 120.367 0.550 RESID 32 (Y): HA 4.128 4.128 4.136 -0.008 RESID 32 (Y): CA 60.971 60.971 62.090 -1.119 RESID 32 (Y): CB 38.217 38.217 38.580 -0.363 RESID 32 (Y): H 8.330 8.330 8.119 0.211 RESID 33 (L): N 117.824 117.824 118.753 -0.929 RESID 33 (L): HA 3.853 3.853 3.747 0.106 RESID 33 (L): CA 57.597 57.597 57.904 -0.307 RESID 33 (L): CB 41.731 41.731 41.729 0.002 RESID 33 (L): H 8.446 8.446 7.800 0.646 RESID 34 (S): N 114.939 114.939 114.524 0.415 RESID 34 (S): HA 4.297 4.297 4.131 0.166 RESID 34 (S): CA 61.643 61.643 61.973 -0.330 RESID 34 (S): CB 63.560 63.560 62.933 0.627 RESID 34 (S): H 8.002 8.002 8.519 -0.517 RESID 35 (G): N 110.407 110.407 108.983 1.424 RESID 35 (G): CA 46.683 46.683 46.503 0.180 RESID 35 (G): H 8.354 8.354 7.708 0.646 RESID 36 (L): N 121.693 121.693 123.229 -1.536 RESID 36 (L): HA 4.013 4.013 3.936 0.077 RESID 36 (L): CA 57.118 57.118 57.102 0.016 RESID 36 (L): CB 41.785 41.785 41.633 0.152 RESID 36 (L): H 8.198 8.198 7.630 0.568 RESID 37 (H): N 115.842 115.842 117.256 -1.414 RESID 37 (H): HA 4.564 4.564 4.513 0.051 RESID 37 (H): CA 56.339 56.339 59.116 -2.777 RESID 37 (H): CB 28.900 28.900 29.265 -0.365 RESID 37 (H): H 7.912 7.912 8.212 -0.300 RESID 38 (S): N 114.737 114.737 114.565 0.172 RESID 38 (S): HA 4.342 4.342 4.328 0.014 RESID 38 (S): CA 59.833 59.833 59.749 0.084 RESID 38 (S): CB 62.868 62.868 62.344 0.524 RESID 38 (S): H 7.871 7.871 7.538 0.333 RESID 39 (W): N 122.888 122.888 122.113 0.775 RESID 39 (W): HA 4.492 4.492 4.483 0.009 RESID 39 (W): CA 57.916 57.916 58.393 -0.477 RESID 39 (W): CB 29.220 29.220 30.446 -1.226 RESID 39 (W): H 7.968 7.968 7.353 0.615 RESID 40 (K): N 120.822 120.822 118.582 2.240 RESID 40 (K): HA 4.270 4.270 4.462 -0.192 RESID 40 (K): CA 56.213 56.213 55.490 0.723 RESID 40 (K): CB 32.570 32.570 33.631 -1.061 RESID 40 (K): H 7.775 7.775 7.542 0.233 RESID 41 (K): N 123.403 123.403 122.072 1.331 RESID 41 (K): HA 4.199 4.199 4.277 -0.078 RESID 41 (K): CA 56.905 56.905 56.166 0.739 RESID 41 (K): CB 32.197 32.197 32.967 -0.770 RESID 41 (K): H 8.087 8.087 8.343 -0.256 N HA C CA CB H RESID 3 (E): 1.527 -0.014 ----- 0.018 0.105 0.297 RESID 4 (A): -1.631 0.078 ----- -0.139 -0.330 0.159 RESID 5 (H): -1.540 -0.061 ----- -1.199 -2.485 -0.018 RESID 6 (Q): -0.782 -0.289 ----- 0.483 -0.644 -0.262 RESID 7 (A): 0.248 -0.438 ----- 0.329 -1.146 -0.056 RESID 8 (V): 2.050 -0.617 ----- 1.674 -1.371 0.222 RESID 9 (A): 5.999 -0.142 ----- -0.784 0.794 -0.119 RESID 10 (F): 0.840 -0.344 ----- 2.079 0.999 -0.388 RESID 11 (Q): 0.387 -0.096 ----- 1.205 -1.619 -0.437 RESID 12 (F): -0.274 -0.054 ----- 1.222 1.158 0.168 RESID 13 (T): 1.148 0.046 ----- 0.705 0.048 -0.463 RESID 14 (V): -1.798 0.021 ----- -1.109 -0.289 0.174 RESID 15 (T): -1.032 ----- ----- 0.464 -2.466 -0.050 RESID 17 (D): -6.436 0.137 ----- -0.577 -0.237 -0.595 RESID 18 (G): 3.673 ----- ----- 0.621 ----- -0.284 RESID 19 (I): -1.310 -0.087 ----- -1.304 0.006 0.398 RESID 20 (D): -0.245 0.380 ----- 0.294 -1.278 -0.306 RESID 21 (L): 5.543 -0.073 ----- -0.546 0.131 0.829 RESID 22 (R): 1.131 0.630 ----- -0.497 -0.534 -0.338 RESID 23 (L): -0.592 0.000 ----- -1.613 0.166 -0.373 RESID 24 (S): 0.182 -0.317 ----- -0.470 -0.443 -0.089 RESID 25 (H): -2.270 0.200 ----- -0.152 0.063 -0.595 RESID 26 (E): 0.992 0.151 ----- -0.009 -0.475 -0.303 RESID 27 (A): 0.748 -0.087 ----- 0.550 0.512 0.148 RESID 28 (L): -1.353 -0.008 ----- 0.379 -0.208 0.558 RESID 29 (R): 0.317 -0.090 ----- 0.118 0.230 0.514 RESID 30 (Q): -1.648 -0.133 ----- 0.500 -0.427 0.012 RESID 31 (I): 0.710 0.010 ----- -0.139 -0.904 0.644 RESID 32 (Y): 0.550 -0.008 ----- -1.119 -0.363 0.211 RESID 33 (L): -0.929 0.106 ----- -0.307 0.002 0.646 RESID 34 (S): 0.415 0.166 ----- -0.330 0.627 -0.517 RESID 35 (G): 1.424 ----- ----- 0.180 ----- 0.646 RESID 36 (L): -1.536 0.077 ----- 0.016 0.152 0.568 RESID 37 (H): -1.414 0.051 ----- -2.777 -0.365 -0.300 RESID 38 (S): 0.172 0.014 ----- 0.084 0.524 0.333 RESID 39 (W): 0.775 0.009 ----- -0.477 -1.226 0.615 RESID 40 (K): 2.240 -0.192 ----- 0.723 -1.061 0.233 RESID 41 (K): 1.331 -0.078 ----- 0.739 -0.770 -0.256 DATA CS_STAT_INFO N RMS: 2.216 ppm Count: 39 Average Difference: -0.312 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 40 Average Difference: 0.048 +/- 0.290 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: 0.903 ppm Count: 39 Average Difference: 0.017 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 0.897 ppm Count: 37 Average Difference: 0.365 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 39 Average Difference: -0.060 +/- 0.414 ppm