For BMRB entry 19675: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.343 124.343 124.058 0.285 RESID 2 (E): HA 4.444 4.444 4.487 -0.043 RESID 2 (E): CA 55.752 55.752 56.510 -0.757 RESID 2 (E): CB 29.238 29.238 30.919 -1.681 RESID 2 (E): H 8.829 8.829 8.644 0.185 RESID 3 (V): N 123.956 123.956 120.565 3.391 RESID 3 (V): HA 4.440 4.440 4.412 0.028 RESID 3 (V): CA 59.987 59.987 60.903 -0.916 RESID 3 (V): CB 32.664 32.664 32.338 0.326 RESID 3 (V): H 8.481 8.481 8.018 0.463 RESID 4 (P): HA 4.402 4.402 4.745 -0.343 RESID 5 (S): N 116.474 116.474 111.005 5.469 RESID 5 (S): HA 4.445 4.445 4.188 0.257 RESID 5 (S): CA 63.335 63.335 58.831 4.504 RESID 5 (S): CB 64.099 64.099 61.793 2.306 RESID 5 (S): H 8.410 8.410 8.230 0.180 RESID 6 (G): N 110.766 110.766 108.852 1.914 RESID 6 (G): CA 44.637 44.637 45.350 -0.713 RESID 6 (G): H 8.214 8.214 8.126 0.088 RESID 7 (P): HA 4.419 4.419 4.318 0.101 RESID 8 (N): N 120.146 120.146 115.344 4.802 RESID 8 (N): HA 4.925 4.925 4.374 0.551 RESID 8 (N): CA 51.466 51.466 53.684 -2.218 RESID 8 (N): CB 39.266 39.266 36.244 3.022 RESID 8 (N): H 8.500 8.500 8.395 0.105 RESID 9 (P): HA 4.429 4.429 4.476 -0.047 RESID 9 (P): CB 32.123 32.123 32.220 -0.097 RESID 10 (I): HA 4.164 4.164 4.236 -0.072 RESID 10 (I): CA 61.184 61.184 61.321 -0.137 RESID 10 (I): CB 38.707 38.707 39.042 -0.335 RESID 10 (I): H 8.180 8.180 7.577 0.603 RESID 11 (S): N 120.633 120.633 118.939 1.694 RESID 11 (S): HA 4.415 4.415 4.453 -0.038 RESID 11 (S): CA 63.266 63.266 59.095 4.171 RESID 11 (S): CB 64.096 64.096 61.988 2.108 RESID 11 (S): H 8.274 8.274 8.144 0.130 N HA C CA CB H RESID 3 (V): 3.391 0.028 ----- -0.916 0.326 0.463 RESID 4 (P): ----- -0.343 ----- ----- ----- ----- RESID 5 (S): 5.469 0.257 ----- 4.504 2.306 0.180 RESID 6 (G): 1.914 ----- ----- -0.713 ----- 0.088 RESID 7 (P): ----- 0.101 ----- ----- ----- ----- RESID 8 (N): 4.802 0.551 ----- -2.218 3.022 0.105 RESID 9 (P): ----- -0.047 ----- ----- -0.097 ----- RESID 10 (I): ----- -0.072 ----- -0.137 -0.335 0.603 RESID 11 (S): 1.694 -0.038 ----- 4.171 2.108 0.130 DATA CS_STAT_INFO N RMS: 3.442 ppm Count: 6 Average Difference: -2.926 +/- 1.986 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 11 Average Difference: -0.066 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.523 ppm Count: 7 Average Difference: -0.562 +/- 2.656 ppm DATA CS_STAT_INFO CB RMS: 1.771 ppm Count: 7 Average Difference: -0.807 +/- 1.703 ppm DATA CS_STAT_INFO HN RMS: 0.312 ppm Count: 7 Average Difference: -0.251 +/- 0.200 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.343 124.343 118.598 5.745 RESID 2 (E): HA 4.444 4.444 4.380 0.064 RESID 2 (E): CA 55.752 55.752 56.880 -1.128 RESID 2 (E): CB 29.238 29.238 30.677 -1.439 RESID 2 (E): H 8.829 8.829 8.252 0.577 RESID 3 (V): N 123.956 123.956 119.833 4.123 RESID 3 (V): HA 4.440 4.440 4.455 -0.015 RESID 3 (V): CA 59.987 59.987 60.869 -0.882 RESID 3 (V): CB 32.664 32.664 32.742 -0.078 RESID 3 (V): H 8.481 8.481 8.274 0.207 RESID 4 (P): HA 4.402 4.402 4.787 -0.385 RESID 5 (S): N 116.474 116.474 111.231 5.243 RESID 5 (S): HA 4.445 4.445 4.142 0.303 RESID 5 (S): CA 63.335 63.335 58.877 4.458 RESID 5 (S): CB 64.099 64.099 62.665 1.434 RESID 5 (S): H 8.410 8.410 8.091 0.319 RESID 6 (G): N 110.766 110.766 107.969 2.797 RESID 6 (G): CA 44.637 44.637 45.202 -0.565 RESID 6 (G): H 8.214 8.214 7.911 0.303 RESID 7 (P): HA 4.419 4.419 4.378 0.041 RESID 8 (N): N 120.146 120.146 117.695 2.451 RESID 8 (N): HA 4.925 4.925 4.593 0.332 RESID 8 (N): CA 51.466 51.466 53.508 -2.042 RESID 8 (N): CB 39.266 39.266 38.362 0.904 RESID 8 (N): H 8.500 8.500 8.462 0.038 RESID 9 (P): HA 4.429 4.429 4.674 -0.245 RESID 9 (P): CB 32.123 32.123 32.434 -0.311 RESID 10 (I): HA 4.164 4.164 4.292 -0.128 RESID 10 (I): CA 61.184 61.184 61.646 -0.462 RESID 10 (I): CB 38.707 38.707 38.934 -0.228 RESID 10 (I): H 8.180 8.180 7.827 0.353 RESID 11 (S): N 120.633 120.633 114.814 5.819 RESID 11 (S): HA 4.415 4.415 4.739 -0.324 RESID 11 (S): CA 63.266 63.266 57.651 5.615 RESID 11 (S): CB 64.096 64.096 65.392 -1.296 RESID 11 (S): H 8.274 8.274 7.769 0.505 N HA C CA CB H RESID 3 (V): 4.123 -0.015 ----- -0.882 -0.078 0.207 RESID 4 (P): ----- -0.385 ----- ----- ----- ----- RESID 5 (S): 5.243 0.303 ----- 4.458 1.434 0.319 RESID 6 (G): 2.797 ----- ----- -0.565 ----- 0.303 RESID 7 (P): ----- 0.041 ----- ----- ----- ----- RESID 8 (N): 2.451 0.332 ----- -2.042 0.904 0.038 RESID 9 (P): ----- -0.245 ----- ----- -0.311 ----- RESID 10 (I): ----- -0.128 ----- -0.462 -0.228 0.353 RESID 11 (S): 5.819 -0.324 ----- 5.615 -1.296 0.505 DATA CS_STAT_INFO N RMS: 4.568 ppm Count: 6 Average Difference: -4.363 +/- 1.481 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 11 Average Difference: 0.039 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.882 ppm Count: 7 Average Difference: -0.713 +/- 3.016 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 7 Average Difference: 0.145 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 7 Average Difference: -0.329 +/- 0.180 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.343 124.343 121.803 2.540 RESID 2 (E): HA 4.444 4.444 4.397 0.047 RESID 2 (E): CA 55.752 55.752 57.266 -1.514 RESID 2 (E): CB 29.238 29.238 30.732 -1.494 RESID 2 (E): H 8.829 8.829 8.442 0.387 RESID 3 (V): N 123.956 123.956 120.262 3.694 RESID 3 (V): HA 4.440 4.440 4.458 -0.018 RESID 3 (V): CA 59.987 59.987 59.442 0.545 RESID 3 (V): CB 32.664 32.664 33.376 -0.712 RESID 3 (V): H 8.481 8.481 7.587 0.894 RESID 4 (P): HA 4.402 4.402 4.819 -0.417 RESID 5 (S): N 116.474 116.474 114.918 1.556 RESID 5 (S): HA 4.445 4.445 4.190 0.255 RESID 5 (S): CA 63.335 63.335 58.621 4.714 RESID 5 (S): CB 64.099 64.099 62.535 1.564 RESID 5 (S): H 8.410 8.410 8.398 0.012 RESID 6 (G): N 110.766 110.766 110.151 0.615 RESID 6 (G): CA 44.637 44.637 45.670 -1.033 RESID 6 (G): H 8.214 8.214 8.263 -0.049 RESID 7 (P): HA 4.419 4.419 4.581 -0.162 RESID 8 (N): N 120.146 120.146 115.724 4.422 RESID 8 (N): HA 4.925 4.925 4.564 0.361 RESID 8 (N): CA 51.466 51.466 53.461 -1.995 RESID 8 (N): CB 39.266 39.266 36.709 2.557 RESID 8 (N): H 8.500 8.500 8.353 0.147 RESID 9 (P): HA 4.429 4.429 4.512 -0.083 RESID 9 (P): CB 32.123 32.123 32.391 -0.268 RESID 10 (I): HA 4.164 4.164 4.185 -0.021 RESID 10 (I): CA 61.184 61.184 61.337 -0.153 RESID 10 (I): CB 38.707 38.707 39.132 -0.425 RESID 10 (I): H 8.180 8.180 7.708 0.472 RESID 11 (S): N 120.633 120.633 118.760 1.873 RESID 11 (S): HA 4.415 4.415 4.417 -0.002 RESID 11 (S): CA 63.266 63.266 59.172 4.094 RESID 11 (S): CB 64.096 64.096 62.125 1.971 RESID 11 (S): H 8.274 8.274 8.287 -0.013 N HA C CA CB H RESID 3 (V): 3.694 -0.018 ----- 0.545 -0.712 0.894 RESID 4 (P): ----- -0.417 ----- ----- ----- ----- RESID 5 (S): 1.556 0.255 ----- 4.714 1.564 0.012 RESID 6 (G): 0.615 ----- ----- -1.033 ----- -0.049 RESID 7 (P): ----- -0.162 ----- ----- ----- ----- RESID 8 (N): 4.422 0.361 ----- -1.995 2.557 0.147 RESID 9 (P): ----- -0.083 ----- ----- -0.268 ----- RESID 10 (I): ----- -0.021 ----- -0.153 -0.425 0.472 RESID 11 (S): 1.873 -0.002 ----- 4.094 1.971 -0.013 DATA CS_STAT_INFO N RMS: 2.768 ppm Count: 6 Average Difference: -2.450 +/- 1.410 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 11 Average Difference: 0.023 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.581 ppm Count: 7 Average Difference: -0.666 +/- 2.694 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 7 Average Difference: -0.456 +/- 1.549 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 7 Average Difference: -0.264 +/- 0.344 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.343 124.343 120.864 3.479 RESID 2 (E): HA 4.444 4.444 4.677 -0.233 RESID 2 (E): CA 55.752 55.752 55.741 0.011 RESID 2 (E): CB 29.238 29.238 31.734 -2.496 RESID 2 (E): H 8.829 8.829 8.168 0.661 RESID 3 (V): N 123.956 123.956 120.716 3.240 RESID 3 (V): HA 4.440 4.440 4.392 0.048 RESID 3 (V): CA 59.987 59.987 60.959 -0.972 RESID 3 (V): CB 32.664 32.664 32.923 -0.259 RESID 3 (V): H 8.481 8.481 8.225 0.256 RESID 4 (P): HA 4.402 4.402 4.793 -0.391 RESID 5 (S): N 116.474 116.474 113.532 2.942 RESID 5 (S): HA 4.445 4.445 4.148 0.297 RESID 5 (S): CA 63.335 63.335 58.611 4.724 RESID 5 (S): CB 64.099 64.099 62.936 1.163 RESID 5 (S): H 8.410 8.410 8.361 0.049 RESID 6 (G): N 110.766 110.766 110.328 0.438 RESID 6 (G): CA 44.637 44.637 45.433 -0.796 RESID 6 (G): H 8.214 8.214 8.310 -0.096 RESID 7 (P): HA 4.419 4.419 4.439 -0.020 RESID 8 (N): N 120.146 120.146 115.884 4.262 RESID 8 (N): HA 4.925 4.925 4.626 0.299 RESID 8 (N): CA 51.466 51.466 53.675 -2.209 RESID 8 (N): CB 39.266 39.266 36.294 2.972 RESID 8 (N): H 8.500 8.500 8.449 0.051 RESID 9 (P): HA 4.429 4.429 4.501 -0.072 RESID 9 (P): CB 32.123 32.123 32.328 -0.205 RESID 10 (I): HA 4.164 4.164 4.333 -0.169 RESID 10 (I): CA 61.184 61.184 61.272 -0.088 RESID 10 (I): CB 38.707 38.707 38.382 0.325 RESID 10 (I): H 8.180 8.180 7.771 0.409 RESID 11 (S): N 120.633 120.633 116.562 4.071 RESID 11 (S): HA 4.415 4.415 4.659 -0.244 RESID 11 (S): CA 63.266 63.266 57.835 5.431 RESID 11 (S): CB 64.096 64.096 64.256 -0.160 RESID 11 (S): H 8.274 8.274 7.905 0.369 N HA C CA CB H RESID 3 (V): 3.240 0.048 ----- -0.972 -0.259 0.256 RESID 4 (P): ----- -0.391 ----- ----- ----- ----- RESID 5 (S): 2.942 0.297 ----- 4.724 1.163 0.049 RESID 6 (G): 0.438 ----- ----- -0.796 ----- -0.096 RESID 7 (P): ----- -0.020 ----- ----- ----- ----- RESID 8 (N): 4.262 0.299 ----- -2.209 2.972 0.051 RESID 9 (P): ----- -0.072 ----- ----- -0.205 ----- RESID 10 (I): ----- -0.169 ----- -0.088 0.325 0.409 RESID 11 (S): 4.071 -0.244 ----- 5.431 -0.160 0.369 DATA CS_STAT_INFO N RMS: 3.321 ppm Count: 6 Average Difference: -3.072 +/- 1.383 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 11 Average Difference: 0.059 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.885 ppm Count: 7 Average Difference: -0.872 +/- 2.971 ppm DATA CS_STAT_INFO CB RMS: 1.542 ppm Count: 7 Average Difference: -0.191 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 7 Average Difference: -0.243 +/- 0.261 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.343 124.343 120.872 3.471 RESID 2 (E): HA 4.444 4.444 4.409 0.035 RESID 2 (E): CA 55.752 55.752 56.683 -0.931 RESID 2 (E): CB 29.238 29.238 31.120 -1.882 RESID 2 (E): H 8.829 8.829 8.521 0.308 RESID 3 (V): N 123.956 123.956 120.166 3.790 RESID 3 (V): HA 4.440 4.440 4.391 0.049 RESID 3 (V): CA 59.987 59.987 60.837 -0.850 RESID 3 (V): CB 32.664 32.664 32.763 -0.099 RESID 3 (V): H 8.481 8.481 7.916 0.565 RESID 4 (P): HA 4.402 4.402 4.728 -0.326 RESID 5 (S): N 116.474 116.474 111.419 5.055 RESID 5 (S): HA 4.445 4.445 4.194 0.251 RESID 5 (S): CA 63.335 63.335 59.131 4.204 RESID 5 (S): CB 64.099 64.099 62.603 1.496 RESID 5 (S): H 8.410 8.410 8.155 0.255 RESID 6 (G): N 110.766 110.766 109.447 1.319 RESID 6 (G): CA 44.637 44.637 45.227 -0.591 RESID 6 (G): H 8.214 8.214 7.961 0.253 RESID 7 (P): HA 4.419 4.419 4.476 -0.057 RESID 8 (N): N 120.146 120.146 118.241 1.905 RESID 8 (N): HA 4.925 4.925 4.551 0.374 RESID 8 (N): CA 51.466 51.466 53.608 -2.142 RESID 8 (N): CB 39.266 39.266 36.701 2.565 RESID 8 (N): H 8.500 8.500 8.184 0.316 RESID 9 (P): HA 4.429 4.429 4.521 -0.092 RESID 9 (P): CB 32.123 32.123 32.664 -0.541 RESID 10 (I): HA 4.164 4.164 4.375 -0.211 RESID 10 (I): CA 61.184 61.184 60.854 0.330 RESID 10 (I): CB 38.707 38.707 38.833 -0.126 RESID 10 (I): H 8.180 8.180 7.782 0.398 RESID 11 (S): N 120.633 120.633 118.950 1.683 RESID 11 (S): HA 4.415 4.415 4.772 -0.357 RESID 11 (S): CA 63.266 63.266 57.606 5.660 RESID 11 (S): CB 64.096 64.096 62.301 1.794 RESID 11 (S): H 8.274 8.274 8.217 0.057 N HA C CA CB H RESID 3 (V): 3.790 0.049 ----- -0.850 -0.099 0.565 RESID 4 (P): ----- -0.326 ----- ----- ----- ----- RESID 5 (S): 5.055 0.251 ----- 4.204 1.496 0.255 RESID 6 (G): 1.319 ----- ----- -0.591 ----- 0.253 RESID 7 (P): ----- -0.057 ----- ----- ----- ----- RESID 8 (N): 1.905 0.374 ----- -2.142 2.565 0.316 RESID 9 (P): ----- -0.092 ----- ----- -0.541 ----- RESID 10 (I): ----- -0.211 ----- 0.330 -0.126 0.398 RESID 11 (S): 1.683 -0.357 ----- 5.660 1.794 0.057 DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 6 Average Difference: -2.871 +/- 1.465 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 11 Average Difference: 0.035 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.837 ppm Count: 7 Average Difference: -0.811 +/- 2.937 ppm DATA CS_STAT_INFO CB RMS: 1.507 ppm Count: 7 Average Difference: -0.458 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 7 Average Difference: -0.308 +/- 0.154 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.343 124.343 122.294 2.049 RESID 2 (E): HA 4.444 4.444 4.493 -0.049 RESID 2 (E): CA 55.752 55.752 56.341 -0.589 RESID 2 (E): CB 29.238 29.238 31.308 -2.070 RESID 2 (E): H 8.829 8.829 8.295 0.534 RESID 3 (V): N 123.956 123.956 120.013 3.943 RESID 3 (V): HA 4.440 4.440 4.445 -0.005 RESID 3 (V): CA 59.987 59.987 60.919 -0.932 RESID 3 (V): CB 32.664 32.664 32.579 0.085 RESID 3 (V): H 8.481 8.481 7.883 0.598 RESID 4 (P): HA 4.402 4.402 4.675 -0.273 RESID 5 (S): N 116.474 116.474 111.222 5.252 RESID 5 (S): HA 4.445 4.445 4.179 0.266 RESID 5 (S): CA 63.335 63.335 58.761 4.574 RESID 5 (S): CB 64.099 64.099 62.859 1.240 RESID 5 (S): H 8.410 8.410 8.012 0.398 RESID 6 (G): N 110.766 110.766 108.440 2.326 RESID 6 (G): CA 44.637 44.637 45.666 -1.029 RESID 6 (G): H 8.214 8.214 7.936 0.278 RESID 7 (P): HA 4.419 4.419 4.315 0.104 RESID 8 (N): N 120.146 120.146 115.430 4.716 RESID 8 (N): HA 4.925 4.925 4.860 0.065 RESID 8 (N): CA 51.466 51.466 53.667 -2.201 RESID 8 (N): CB 39.266 39.266 37.454 1.812 RESID 8 (N): H 8.500 8.500 8.385 0.115 RESID 9 (P): HA 4.429 4.429 4.172 0.257 RESID 9 (P): CB 32.123 32.123 31.480 0.643 RESID 10 (I): HA 4.164 4.164 4.338 -0.174 RESID 10 (I): CA 61.184 61.184 60.812 0.372 RESID 10 (I): CB 38.707 38.707 38.124 0.583 RESID 10 (I): H 8.180 8.180 7.632 0.548 RESID 11 (S): N 120.633 120.633 117.075 3.558 RESID 11 (S): HA 4.415 4.415 4.498 -0.083 RESID 11 (S): CA 63.266 63.266 58.206 5.060 RESID 11 (S): CB 64.096 64.096 65.192 -1.096 RESID 11 (S): H 8.274 8.274 8.621 -0.347 N HA C CA CB H RESID 3 (V): 3.943 -0.005 ----- -0.932 0.085 0.598 RESID 4 (P): ----- -0.273 ----- ----- ----- ----- RESID 5 (S): 5.252 0.266 ----- 4.574 1.240 0.398 RESID 6 (G): 2.326 ----- ----- -1.029 ----- 0.278 RESID 7 (P): ----- 0.104 ----- ----- ----- ----- RESID 8 (N): 4.716 0.065 ----- -2.201 1.812 0.115 RESID 9 (P): ----- 0.257 ----- ----- 0.643 ----- RESID 10 (I): ----- -0.174 ----- 0.372 0.583 0.548 RESID 11 (S): 3.558 -0.083 ----- 5.060 -1.096 -0.347 DATA CS_STAT_INFO N RMS: 3.822 ppm Count: 6 Average Difference: -3.641 +/- 1.274 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 11 Average Difference: -0.025 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.772 ppm Count: 7 Average Difference: -0.751 +/- 2.882 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 7 Average Difference: -0.171 +/- 1.345 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 7 Average Difference: -0.303 +/- 0.334 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.343 124.343 121.554 2.789 RESID 2 (E): HA 4.444 4.444 4.462 -0.018 RESID 2 (E): CA 55.752 55.752 56.382 -0.630 RESID 2 (E): CB 29.238 29.238 31.581 -2.343 RESID 2 (E): H 8.829 8.829 8.424 0.405 RESID 3 (V): N 123.956 123.956 119.021 4.935 RESID 3 (V): HA 4.440 4.440 4.503 -0.063 RESID 3 (V): CA 59.987 59.987 60.793 -0.806 RESID 3 (V): CB 32.664 32.664 32.282 0.382 RESID 3 (V): H 8.481 8.481 8.068 0.413 RESID 4 (P): HA 4.402 4.402 4.807 -0.405 RESID 5 (S): N 116.474 116.474 114.180 2.294 RESID 5 (S): HA 4.445 4.445 4.184 0.262 RESID 5 (S): CA 63.335 63.335 59.162 4.173 RESID 5 (S): CB 64.099 64.099 62.500 1.599 RESID 5 (S): H 8.410 8.410 8.179 0.231 RESID 6 (G): N 110.766 110.766 110.322 0.444 RESID 6 (G): CA 44.637 44.637 45.318 -0.681 RESID 6 (G): H 8.214 8.214 8.082 0.132 RESID 7 (P): HA 4.419 4.419 4.257 0.162 RESID 8 (N): N 120.146 120.146 110.028 10.118 RESID 8 (N): HA 4.925 4.925 5.090 -0.165 RESID 8 (N): CA 51.466 51.466 52.126 -0.660 RESID 8 (N): CB 39.266 39.266 37.300 1.966 RESID 8 (N): H 8.500 8.500 8.110 0.390 RESID 9 (P): HA 4.429 4.429 4.716 -0.287 RESID 9 (P): CB 32.123 32.123 32.850 -0.727 RESID 10 (I): HA 4.164 4.164 4.414 -0.250 RESID 10 (I): CA 61.184 61.184 61.147 0.037 RESID 10 (I): CB 38.707 38.707 38.793 -0.086 RESID 10 (I): H 8.180 8.180 7.791 0.389 RESID 11 (S): N 120.633 120.633 117.267 3.366 RESID 11 (S): HA 4.415 4.415 4.574 -0.159 RESID 11 (S): CA 63.266 63.266 57.225 6.041 RESID 11 (S): CB 64.096 64.096 62.031 2.065 RESID 11 (S): H 8.274 8.274 8.195 0.079 N HA C CA CB H RESID 3 (V): 4.935 -0.063 ----- -0.806 0.382 0.413 RESID 4 (P): ----- -0.405 ----- ----- ----- ----- RESID 5 (S): 2.294 0.262 ----- 4.173 1.599 0.231 RESID 6 (G): 0.444 ----- ----- -0.681 ----- 0.132 RESID 7 (P): ----- 0.162 ----- ----- ----- ----- RESID 8 (N): 10.118 -0.165 ----- -0.660 1.966 0.390 RESID 9 (P): ----- -0.287 ----- ----- -0.727 ----- RESID 10 (I): ----- -0.250 ----- 0.037 -0.086 0.389 RESID 11 (S): 3.366 -0.159 ----- 6.041 2.065 0.079 DATA CS_STAT_INFO N RMS: 5.022 ppm Count: 6 Average Difference: -3.991 +/- 3.338 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 11 Average Difference: 0.106 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.825 ppm Count: 7 Average Difference: -1.068 +/- 2.825 ppm DATA CS_STAT_INFO CB RMS: 1.552 ppm Count: 7 Average Difference: -0.408 +/- 1.617 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 7 Average Difference: -0.291 +/- 0.142 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.343 124.343 120.176 4.167 RESID 2 (E): HA 4.444 4.444 4.215 0.229 RESID 2 (E): CA 55.752 55.752 58.086 -2.334 RESID 2 (E): CB 29.238 29.238 30.113 -0.875 RESID 2 (E): H 8.829 8.829 8.586 0.243 RESID 3 (V): N 123.956 123.956 117.678 6.278 RESID 3 (V): HA 4.440 4.440 4.455 -0.015 RESID 3 (V): CA 59.987 59.987 60.571 -0.584 RESID 3 (V): CB 32.664 32.664 32.669 -0.004 RESID 3 (V): H 8.481 8.481 7.901 0.580 RESID 4 (P): HA 4.402 4.402 4.822 -0.420 RESID 5 (S): N 116.474 116.474 114.048 2.426 RESID 5 (S): HA 4.445 4.445 4.166 0.279 RESID 5 (S): CA 63.335 63.335 59.159 4.176 RESID 5 (S): CB 64.099 64.099 62.576 1.523 RESID 5 (S): H 8.410 8.410 8.161 0.249 RESID 6 (G): N 110.766 110.766 110.622 0.144 RESID 6 (G): CA 44.637 44.637 45.523 -0.886 RESID 6 (G): H 8.214 8.214 8.422 -0.208 RESID 7 (P): HA 4.419 4.419 4.325 0.094 RESID 8 (N): N 120.146 120.146 110.517 9.629 RESID 8 (N): HA 4.925 4.925 4.952 -0.027 RESID 8 (N): CA 51.466 51.466 52.385 -0.919 RESID 8 (N): CB 39.266 39.266 37.568 1.698 RESID 8 (N): H 8.500 8.500 8.102 0.398 RESID 9 (P): HA 4.429 4.429 4.575 -0.146 RESID 9 (P): CB 32.123 32.123 32.420 -0.297 RESID 10 (I): HA 4.164 4.164 4.383 -0.219 RESID 10 (I): CA 61.184 61.184 61.757 -0.573 RESID 10 (I): CB 38.707 38.707 38.954 -0.247 RESID 10 (I): H 8.180 8.180 7.711 0.469 RESID 11 (S): N 120.633 120.633 118.202 2.431 RESID 11 (S): HA 4.415 4.415 4.748 -0.333 RESID 11 (S): CA 63.266 63.266 57.616 5.650 RESID 11 (S): CB 64.096 64.096 62.136 1.960 RESID 11 (S): H 8.274 8.274 8.195 0.079 N HA C CA CB H RESID 3 (V): 6.278 -0.015 ----- -0.584 -0.004 0.580 RESID 4 (P): ----- -0.420 ----- ----- ----- ----- RESID 5 (S): 2.426 0.279 ----- 4.176 1.523 0.249 RESID 6 (G): 0.144 ----- ----- -0.886 ----- -0.208 RESID 7 (P): ----- 0.094 ----- ----- ----- ----- RESID 8 (N): 9.629 -0.027 ----- -0.919 1.698 0.398 RESID 9 (P): ----- -0.146 ----- ----- -0.297 ----- RESID 10 (I): ----- -0.219 ----- -0.573 -0.247 0.469 RESID 11 (S): 2.431 -0.333 ----- 5.650 1.960 0.079 DATA CS_STAT_INFO N RMS: 5.185 ppm Count: 6 Average Difference: -4.179 +/- 3.362 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 11 Average Difference: 0.058 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.856 ppm Count: 7 Average Difference: -0.647 +/- 3.005 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 7 Average Difference: -0.537 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 7 Average Difference: -0.259 +/- 0.264 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.343 124.343 121.252 3.091 RESID 2 (E): HA 4.444 4.444 4.509 -0.065 RESID 2 (E): CA 55.752 55.752 56.671 -0.919 RESID 2 (E): CB 29.238 29.238 31.222 -1.984 RESID 2 (E): H 8.829 8.829 8.342 0.487 RESID 3 (V): N 123.956 123.956 120.262 3.694 RESID 3 (V): HA 4.440 4.440 4.356 0.084 RESID 3 (V): CA 59.987 59.987 61.544 -1.557 RESID 3 (V): CB 32.664 32.664 32.715 -0.051 RESID 3 (V): H 8.481 8.481 7.989 0.492 RESID 4 (P): HA 4.402 4.402 4.750 -0.348 RESID 5 (S): N 116.474 116.474 111.288 5.186 RESID 5 (S): HA 4.445 4.445 4.153 0.292 RESID 5 (S): CA 63.335 63.335 59.039 4.296 RESID 5 (S): CB 64.099 64.099 62.937 1.162 RESID 5 (S): H 8.410 8.410 8.191 0.219 RESID 6 (G): N 110.766 110.766 109.912 0.854 RESID 6 (G): CA 44.637 44.637 45.500 -0.863 RESID 6 (G): H 8.214 8.214 8.037 0.177 RESID 7 (P): HA 4.419 4.419 4.323 0.096 RESID 8 (N): N 120.146 120.146 111.287 8.859 RESID 8 (N): HA 4.925 4.925 5.157 -0.232 RESID 8 (N): CA 51.466 51.466 51.453 0.013 RESID 8 (N): CB 39.266 39.266 37.844 1.422 RESID 8 (N): H 8.500 8.500 8.173 0.327 RESID 9 (P): HA 4.429 4.429 4.580 -0.151 RESID 9 (P): CB 32.123 32.123 32.350 -0.227 RESID 10 (I): HA 4.164 4.164 4.255 -0.091 RESID 10 (I): CA 61.184 61.184 61.452 -0.268 RESID 10 (I): CB 38.707 38.707 38.922 -0.214 RESID 10 (I): H 8.180 8.180 7.763 0.417 RESID 11 (S): N 120.633 120.633 118.228 2.405 RESID 11 (S): HA 4.415 4.415 4.607 -0.193 RESID 11 (S): CA 63.266 63.266 57.155 6.111 RESID 11 (S): CB 64.096 64.096 62.140 1.956 RESID 11 (S): H 8.274 8.274 8.190 0.084 N HA C CA CB H RESID 3 (V): 3.694 0.084 ----- -1.557 -0.051 0.492 RESID 4 (P): ----- -0.348 ----- ----- ----- ----- RESID 5 (S): 5.186 0.292 ----- 4.296 1.162 0.219 RESID 6 (G): 0.854 ----- ----- -0.863 ----- 0.177 RESID 7 (P): ----- 0.096 ----- ----- ----- ----- RESID 8 (N): 8.859 -0.232 ----- 0.013 1.422 0.327 RESID 9 (P): ----- -0.151 ----- ----- -0.227 ----- RESID 10 (I): ----- -0.091 ----- -0.268 -0.214 0.417 RESID 11 (S): 2.405 -0.193 ----- 6.111 1.956 0.084 DATA CS_STAT_INFO N RMS: 4.745 ppm Count: 6 Average Difference: -4.015 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 11 Average Difference: 0.041 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.925 ppm Count: 7 Average Difference: -0.973 +/- 2.979 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 7 Average Difference: -0.295 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 7 Average Difference: -0.315 +/- 0.160 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 124.343 124.343 122.333 2.010 RESID 2 (E): HA 4.444 4.444 4.457 -0.013 RESID 2 (E): CA 55.752 55.752 56.724 -0.972 RESID 2 (E): CB 29.238 29.238 31.099 -1.861 RESID 2 (E): H 8.829 8.829 8.288 0.541 RESID 3 (V): N 123.956 123.956 118.145 5.811 RESID 3 (V): HA 4.440 4.440 4.351 0.089 RESID 3 (V): CA 59.987 59.987 61.864 -1.877 RESID 3 (V): CB 32.664 32.664 32.705 -0.041 RESID 3 (V): H 8.481 8.481 7.980 0.501 RESID 4 (P): HA 4.402 4.402 4.721 -0.319 RESID 5 (S): N 116.474 116.474 113.299 3.175 RESID 5 (S): HA 4.445 4.445 4.236 0.209 RESID 5 (S): CA 63.335 63.335 58.629 4.706 RESID 5 (S): CB 64.099 64.099 61.908 2.191 RESID 5 (S): H 8.410 8.410 8.147 0.263 RESID 6 (G): N 110.766 110.766 108.446 2.320 RESID 6 (G): CA 44.637 44.637 44.969 -0.332 RESID 6 (G): H 8.214 8.214 7.869 0.345 RESID 7 (P): HA 4.419 4.419 4.307 0.112 RESID 8 (N): N 120.146 120.146 112.677 7.469 RESID 8 (N): HA 4.925 4.925 4.898 0.027 RESID 8 (N): CA 51.466 51.466 51.631 -0.165 RESID 8 (N): CB 39.266 39.266 37.835 1.431 RESID 8 (N): H 8.500 8.500 8.295 0.205 RESID 9 (P): HA 4.429 4.429 4.917 -0.488 RESID 9 (P): CB 32.123 32.123 32.834 -0.711 RESID 10 (I): HA 4.164 4.164 4.161 0.003 RESID 10 (I): CA 61.184 61.184 61.672 -0.488 RESID 10 (I): CB 38.707 38.707 38.405 0.302 RESID 10 (I): H 8.180 8.180 7.747 0.433 RESID 11 (S): N 120.633 120.633 116.956 3.677 RESID 11 (S): HA 4.415 4.415 4.251 0.164 RESID 11 (S): CA 63.266 63.266 60.359 2.907 RESID 11 (S): CB 64.096 64.096 63.248 0.848 RESID 11 (S): H 8.274 8.274 8.206 0.068 N HA C CA CB H RESID 3 (V): 5.811 0.089 ----- -1.877 -0.041 0.501 RESID 4 (P): ----- -0.319 ----- ----- ----- ----- RESID 5 (S): 3.175 0.209 ----- 4.706 2.191 0.263 RESID 6 (G): 2.320 ----- ----- -0.332 ----- 0.345 RESID 7 (P): ----- 0.112 ----- ----- ----- ----- RESID 8 (N): 7.469 0.027 ----- -0.165 1.431 0.205 RESID 9 (P): ----- -0.488 ----- ----- -0.711 ----- RESID 10 (I): ----- 0.003 ----- -0.488 0.302 0.433 RESID 11 (S): 3.677 0.164 ----- 2.907 0.848 0.068 DATA CS_STAT_INFO N RMS: 4.520 ppm Count: 6 Average Difference: -4.077 +/- 2.138 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 11 Average Difference: 0.042 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.250 ppm Count: 7 Average Difference: -0.540 +/- 2.359 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 7 Average Difference: -0.309 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 7 Average Difference: -0.337 +/- 0.170 ppm