For BMRB entry 25520: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 120.086 -1.607 RESID 2 (N): HA 4.638 4.638 4.879 -0.241 RESID 2 (N): CA 53.289 53.289 53.020 0.269 RESID 2 (N): CB 38.910 38.910 39.212 -0.302 RESID 2 (N): H 8.660 8.660 8.419 0.241 RESID 3 (H): N 119.562 119.562 121.729 -2.167 RESID 3 (H): HA 4.608 4.608 4.714 -0.106 RESID 3 (H): CA 55.510 55.510 55.140 0.370 RESID 3 (H): CB 28.993 28.993 27.880 1.113 RESID 3 (H): H 8.574 8.574 8.813 -0.239 RESID 4 (W): N 122.216 122.216 123.469 -1.253 RESID 4 (W): HA 4.667 4.667 4.300 0.367 RESID 4 (W): CA 57.294 57.294 59.566 -2.272 RESID 4 (W): CB 29.991 29.991 29.706 0.285 RESID 4 (W): H 8.151 8.151 7.605 0.546 RESID 5 (A): N 125.699 125.699 119.723 5.976 RESID 5 (A): HA 4.318 4.318 4.834 -0.516 RESID 5 (A): CA 52.482 52.482 51.799 0.683 RESID 5 (A): CB 19.435 19.435 18.966 0.469 RESID 5 (A): H 8.227 8.227 8.390 -0.163 RESID 6 (V): N 119.498 119.498 121.566 -2.068 RESID 6 (V): HA 3.999 3.999 3.998 0.001 RESID 6 (V): CA 62.981 62.981 61.919 1.062 RESID 6 (V): CB 32.674 32.674 34.146 -1.472 RESID 6 (V): H 8.062 8.062 8.056 0.006 RESID 7 (G): N 112.204 112.204 114.943 -2.739 RESID 7 (G): CA 45.167 45.167 44.870 0.297 RESID 7 (G): H 8.486 8.486 8.167 0.319 RESID 8 (H): N 118.178 118.178 120.796 -2.618 RESID 8 (H): HA 4.636 4.636 4.698 -0.062 RESID 8 (H): CA 55.510 55.510 55.437 0.073 RESID 8 (H): CB 29.004 29.004 29.920 -0.916 RESID 8 (H): H 8.277 8.277 8.266 0.011 RESID 9 (L): N 121.616 121.616 122.621 -1.005 RESID 9 (L): HA 4.304 4.304 4.592 -0.288 RESID 9 (L): CA 55.544 55.544 54.241 1.303 RESID 9 (L): CB 42.220 42.220 42.788 -0.568 RESID 9 (L): H 8.359 8.359 7.819 0.540 N HA C CA CB H RESID 3 (H): -2.167 -0.106 ----- 0.370 1.113 -0.239 RESID 4 (W): -1.253 0.367 ----- -2.272 0.285 0.546 RESID 5 (A): 5.976 -0.516 ----- 0.683 0.469 -0.163 RESID 6 (V): -2.068 0.001 ----- 1.062 -1.472 0.006 RESID 7 (G): -2.739 ----- ----- 0.297 ----- 0.319 RESID 8 (H): -2.618 -0.062 ----- 0.073 -0.916 0.011 RESID 9 (L): -1.005 -0.288 ----- 1.303 -0.568 0.540 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 8 Average Difference: 0.935 +/- 2.859 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 9 Average Difference: 0.043 +/- 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: 1.046 ppm Count: 8 Average Difference: -0.223 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 7 Average Difference: 0.199 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.323 ppm Count: 8 Average Difference: -0.158 +/- 0.301 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 118.267 0.212 RESID 2 (N): HA 4.638 4.638 4.685 -0.047 RESID 2 (N): CA 53.289 53.289 52.515 0.774 RESID 2 (N): CB 38.910 38.910 39.426 -0.516 RESID 2 (N): H 8.660 8.660 8.485 0.175 RESID 3 (H): N 119.562 119.562 118.593 0.969 RESID 3 (H): HA 4.608 4.608 4.682 -0.074 RESID 3 (H): CA 55.510 55.510 55.066 0.445 RESID 3 (H): CB 28.993 28.993 29.720 -0.727 RESID 3 (H): H 8.574 8.574 8.625 -0.051 RESID 4 (W): N 122.216 122.216 120.916 1.300 RESID 4 (W): HA 4.667 4.667 4.372 0.295 RESID 4 (W): CA 57.294 57.294 58.555 -1.261 RESID 4 (W): CB 29.991 29.991 29.671 0.320 RESID 4 (W): H 8.151 8.151 7.877 0.274 RESID 5 (A): N 125.699 125.699 120.129 5.570 RESID 5 (A): HA 4.318 4.318 4.544 -0.226 RESID 5 (A): CA 52.482 52.482 51.611 0.871 RESID 5 (A): CB 19.435 19.435 19.007 0.428 RESID 5 (A): H 8.227 8.227 8.185 0.042 RESID 6 (V): N 119.498 119.498 122.112 -2.614 RESID 6 (V): HA 3.999 3.999 4.253 -0.254 RESID 6 (V): CA 62.981 62.981 61.251 1.730 RESID 6 (V): CB 32.674 32.674 33.655 -0.981 RESID 6 (V): H 8.062 8.062 8.146 -0.084 RESID 7 (G): N 112.204 112.204 114.166 -1.962 RESID 7 (G): CA 45.167 45.167 45.492 -0.325 RESID 7 (G): H 8.486 8.486 8.651 -0.165 RESID 8 (H): N 118.178 118.178 118.193 -0.015 RESID 8 (H): HA 4.636 4.636 4.707 -0.071 RESID 8 (H): CA 55.510 55.510 55.255 0.255 RESID 8 (H): CB 29.004 29.004 30.082 -1.078 RESID 8 (H): H 8.277 8.277 8.329 -0.052 RESID 9 (L): N 121.616 121.616 122.536 -0.920 RESID 9 (L): HA 4.304 4.304 4.524 -0.220 RESID 9 (L): CA 55.544 55.544 54.225 1.319 RESID 9 (L): CB 42.220 42.220 40.360 1.860 RESID 9 (L): H 8.359 8.359 7.976 0.383 N HA C CA CB H RESID 3 (H): 0.969 -0.074 ----- 0.445 -0.727 -0.051 RESID 4 (W): 1.300 0.295 ----- -1.261 0.320 0.274 RESID 5 (A): 5.570 -0.226 ----- 0.871 0.428 0.042 RESID 6 (V): -2.614 -0.254 ----- 1.730 -0.981 -0.084 RESID 7 (G): -1.962 ----- ----- -0.325 ----- -0.165 RESID 8 (H): -0.015 -0.071 ----- 0.255 -1.078 -0.052 RESID 9 (L): -0.920 -0.220 ----- 1.319 1.860 0.383 DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 8 Average Difference: -0.317 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 9 Average Difference: 0.004 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.003 ppm Count: 8 Average Difference: -0.476 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 7 Average Difference: 0.099 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.192 ppm Count: 8 Average Difference: -0.065 +/- 0.193 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 118.554 -0.075 RESID 2 (N): HA 4.638 4.638 5.131 -0.493 RESID 2 (N): CA 53.289 53.289 52.886 0.403 RESID 2 (N): CB 38.910 38.910 40.357 -1.447 RESID 2 (N): H 8.660 8.660 8.654 0.006 RESID 3 (H): N 119.562 119.562 118.010 1.552 RESID 3 (H): HA 4.608 4.608 4.634 -0.026 RESID 3 (H): CA 55.510 55.510 55.302 0.208 RESID 3 (H): CB 28.993 28.993 30.536 -1.543 RESID 3 (H): H 8.574 8.574 8.465 0.109 RESID 4 (W): N 122.216 122.216 121.701 0.515 RESID 4 (W): HA 4.667 4.667 4.510 0.157 RESID 4 (W): CA 57.294 57.294 58.038 -0.744 RESID 4 (W): CB 29.991 29.991 30.042 -0.051 RESID 4 (W): H 8.151 8.151 8.054 0.097 RESID 5 (A): N 125.699 125.699 120.509 5.190 RESID 5 (A): HA 4.318 4.318 4.640 -0.322 RESID 5 (A): CA 52.482 52.482 51.689 0.793 RESID 5 (A): CB 19.435 19.435 20.122 -0.687 RESID 5 (A): H 8.227 8.227 8.156 0.071 RESID 6 (V): N 119.498 119.498 121.267 -1.769 RESID 6 (V): HA 3.999 3.999 4.147 -0.148 RESID 6 (V): CA 62.981 62.981 61.529 1.452 RESID 6 (V): CB 32.674 32.674 33.246 -0.572 RESID 6 (V): H 8.062 8.062 8.387 -0.325 RESID 7 (G): N 112.204 112.204 115.003 -2.799 RESID 7 (G): CA 45.167 45.167 44.465 0.702 RESID 7 (G): H 8.486 8.486 8.176 0.310 RESID 8 (H): N 118.178 118.178 121.402 -3.224 RESID 8 (H): HA 4.636 4.636 4.749 -0.113 RESID 8 (H): CA 55.510 55.510 54.730 0.780 RESID 8 (H): CB 29.004 29.004 30.194 -1.190 RESID 8 (H): H 8.277 8.277 8.172 0.105 RESID 9 (L): N 121.616 121.616 124.059 -2.443 RESID 9 (L): HA 4.304 4.304 4.454 -0.150 RESID 9 (L): CA 55.544 55.544 54.788 0.756 RESID 9 (L): CB 42.220 42.220 41.852 0.368 RESID 9 (L): H 8.359 8.359 8.091 0.268 N HA C CA CB H RESID 3 (H): 1.552 -0.026 ----- 0.208 -1.543 0.109 RESID 4 (W): 0.515 0.157 ----- -0.744 -0.051 0.097 RESID 5 (A): 5.190 -0.322 ----- 0.793 -0.687 0.071 RESID 6 (V): -1.769 -0.148 ----- 1.452 -0.572 -0.325 RESID 7 (G): -2.799 ----- ----- 0.702 ----- 0.310 RESID 8 (H): -3.224 -0.113 ----- 0.780 -1.190 0.105 RESID 9 (L): -2.443 -0.150 ----- 0.756 0.368 0.268 DATA CS_STAT_INFO N RMS: 2.668 ppm Count: 8 Average Difference: 0.382 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 9 Average Difference: 0.075 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.804 ppm Count: 8 Average Difference: -0.544 +/- 0.633 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 7 Average Difference: 0.732 +/- 0.716 ppm DATA CS_STAT_INFO HN RMS: 0.197 ppm Count: 8 Average Difference: -0.080 +/- 0.192 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 117.454 1.025 RESID 2 (N): HA 4.638 4.638 4.578 0.060 RESID 2 (N): CA 53.289 53.289 53.386 -0.097 RESID 2 (N): CB 38.910 38.910 38.183 0.727 RESID 2 (N): H 8.660 8.660 8.522 0.138 RESID 3 (H): N 119.562 119.562 116.237 3.325 RESID 3 (H): HA 4.608 4.608 4.720 -0.112 RESID 3 (H): CA 55.510 55.510 55.158 0.352 RESID 3 (H): CB 28.993 28.993 30.116 -1.123 RESID 3 (H): H 8.574 8.574 8.086 0.488 RESID 4 (W): N 122.216 122.216 121.844 0.372 RESID 4 (W): HA 4.667 4.667 4.401 0.266 RESID 4 (W): CA 57.294 57.294 58.559 -1.265 RESID 4 (W): CB 29.991 29.991 29.792 0.199 RESID 4 (W): H 8.151 8.151 8.032 0.119 RESID 5 (A): N 125.699 125.699 121.755 3.944 RESID 5 (A): HA 4.318 4.318 4.780 -0.462 RESID 5 (A): CA 52.482 52.482 51.347 1.135 RESID 5 (A): CB 19.435 19.435 19.185 0.250 RESID 5 (A): H 8.227 8.227 8.144 0.083 RESID 6 (V): N 119.498 119.498 121.881 -2.383 RESID 6 (V): HA 3.999 3.999 4.235 -0.236 RESID 6 (V): CA 62.981 62.981 62.090 0.891 RESID 6 (V): CB 32.674 32.674 34.001 -1.327 RESID 6 (V): H 8.062 8.062 8.178 -0.116 RESID 7 (G): N 112.204 112.204 114.902 -2.698 RESID 7 (G): CA 45.167 45.167 45.204 -0.037 RESID 7 (G): H 8.486 8.486 8.578 -0.092 RESID 8 (H): N 118.178 118.178 118.034 0.144 RESID 8 (H): HA 4.636 4.636 4.728 -0.092 RESID 8 (H): CA 55.510 55.510 55.711 -0.201 RESID 8 (H): CB 29.004 29.004 30.012 -1.008 RESID 8 (H): H 8.277 8.277 8.393 -0.116 RESID 9 (L): N 121.616 121.616 122.842 -1.226 RESID 9 (L): HA 4.304 4.304 4.669 -0.365 RESID 9 (L): CA 55.544 55.544 54.300 1.244 RESID 9 (L): CB 42.220 42.220 42.049 0.171 RESID 9 (L): H 8.359 8.359 7.767 0.592 N HA C CA CB H RESID 3 (H): 3.325 -0.112 ----- 0.352 -1.123 0.488 RESID 4 (W): 0.372 0.266 ----- -1.265 0.199 0.119 RESID 5 (A): 3.944 -0.462 ----- 1.135 0.250 0.083 RESID 6 (V): -2.383 -0.236 ----- 0.891 -1.327 -0.116 RESID 7 (G): -2.698 ----- ----- -0.037 ----- -0.092 RESID 8 (H): 0.144 -0.092 ----- -0.201 -1.008 -0.116 RESID 9 (L): -1.226 -0.365 ----- 1.244 0.171 0.592 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 8 Average Difference: -0.313 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 9 Average Difference: 0.070 +/- 0.251 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: 0.822 ppm Count: 8 Average Difference: -0.253 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.819 ppm Count: 7 Average Difference: 0.302 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.288 ppm Count: 8 Average Difference: -0.137 +/- 0.271 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 117.505 0.974 RESID 2 (N): HA 4.638 4.638 4.825 -0.187 RESID 2 (N): CA 53.289 53.289 53.139 0.150 RESID 2 (N): CB 38.910 38.910 39.323 -0.413 RESID 2 (N): H 8.660 8.660 8.086 0.574 RESID 3 (H): N 119.562 119.562 118.067 1.495 RESID 3 (H): HA 4.608 4.608 4.779 -0.171 RESID 3 (H): CA 55.510 55.510 54.827 0.683 RESID 3 (H): CB 28.993 28.993 27.610 1.383 RESID 3 (H): H 8.574 8.574 8.015 0.559 RESID 4 (W): N 122.216 122.216 122.989 -0.773 RESID 4 (W): HA 4.667 4.667 4.208 0.459 RESID 4 (W): CA 57.294 57.294 58.961 -1.667 RESID 4 (W): CB 29.991 29.991 29.585 0.406 RESID 4 (W): H 8.151 8.151 7.282 0.869 RESID 5 (A): N 125.699 125.699 119.924 5.775 RESID 5 (A): HA 4.318 4.318 4.815 -0.497 RESID 5 (A): CA 52.482 52.482 51.583 0.899 RESID 5 (A): CB 19.435 19.435 19.140 0.295 RESID 5 (A): H 8.227 8.227 8.364 -0.136 RESID 6 (V): N 119.498 119.498 121.948 -2.450 RESID 6 (V): HA 3.999 3.999 4.171 -0.172 RESID 6 (V): CA 62.981 62.981 61.993 0.988 RESID 6 (V): CB 32.674 32.674 34.310 -1.636 RESID 6 (V): H 8.062 8.062 7.975 0.087 RESID 7 (G): N 112.204 112.204 113.956 -1.752 RESID 7 (G): CA 45.167 45.167 44.951 0.216 RESID 7 (G): H 8.486 8.486 8.308 0.178 RESID 8 (H): N 118.178 118.178 120.120 -1.942 RESID 8 (H): HA 4.636 4.636 4.814 -0.178 RESID 8 (H): CA 55.510 55.510 55.528 -0.018 RESID 8 (H): CB 29.004 29.004 29.256 -0.252 RESID 8 (H): H 8.277 8.277 8.648 -0.371 RESID 9 (L): N 121.616 121.616 117.216 4.400 RESID 9 (L): HA 4.304 4.304 4.551 -0.247 RESID 9 (L): CA 55.544 55.544 55.114 0.430 RESID 9 (L): CB 42.220 42.220 42.797 -0.577 RESID 9 (L): H 8.359 8.359 7.925 0.434 N HA C CA CB H RESID 3 (H): 1.495 -0.171 ----- 0.683 1.383 0.559 RESID 4 (W): -0.773 0.459 ----- -1.667 0.406 0.869 RESID 5 (A): 5.775 -0.497 ----- 0.899 0.295 -0.136 RESID 6 (V): -2.450 -0.172 ----- 0.988 -1.636 0.087 RESID 7 (G): -1.752 ----- ----- 0.216 ----- 0.178 RESID 8 (H): -1.942 -0.178 ----- -0.018 -0.252 -0.371 RESID 9 (L): 4.400 -0.247 ----- 0.430 -0.577 0.434 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 8 Average Difference: -0.716 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 9 Average Difference: 0.062 +/- 0.296 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: 0.813 ppm Count: 8 Average Difference: -0.210 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 7 Average Difference: 0.113 +/- 0.942 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 8 Average Difference: -0.274 +/- 0.410 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 118.433 0.046 RESID 2 (N): HA 4.638 4.638 4.647 -0.009 RESID 2 (N): CA 53.289 53.289 53.831 -0.542 RESID 2 (N): CB 38.910 38.910 38.503 0.407 RESID 2 (N): H 8.660 8.660 8.555 0.105 RESID 3 (H): N 119.562 119.562 118.523 1.039 RESID 3 (H): HA 4.608 4.608 4.548 0.060 RESID 3 (H): CA 55.510 55.510 55.740 -0.230 RESID 3 (H): CB 28.993 28.993 27.890 1.103 RESID 3 (H): H 8.574 8.574 8.441 0.133 RESID 4 (W): N 122.216 122.216 122.803 -0.587 RESID 4 (W): HA 4.667 4.667 4.553 0.114 RESID 4 (W): CA 57.294 57.294 58.209 -0.915 RESID 4 (W): CB 29.991 29.991 30.421 -0.430 RESID 4 (W): H 8.151 8.151 7.768 0.383 RESID 5 (A): N 125.699 125.699 122.186 3.513 RESID 5 (A): HA 4.318 4.318 4.817 -0.499 RESID 5 (A): CA 52.482 52.482 51.485 0.997 RESID 5 (A): CB 19.435 19.435 19.365 0.070 RESID 5 (A): H 8.227 8.227 8.393 -0.166 RESID 6 (V): N 119.498 119.498 121.357 -1.859 RESID 6 (V): HA 3.999 3.999 4.081 -0.082 RESID 6 (V): CA 62.981 62.981 61.459 1.522 RESID 6 (V): CB 32.674 32.674 33.807 -1.133 RESID 6 (V): H 8.062 8.062 8.333 -0.271 RESID 7 (G): N 112.204 112.204 115.577 -3.373 RESID 7 (G): CA 45.167 45.167 44.872 0.295 RESID 7 (G): H 8.486 8.486 8.274 0.212 RESID 8 (H): N 118.178 118.178 117.835 0.343 RESID 8 (H): HA 4.636 4.636 4.874 -0.238 RESID 8 (H): CA 55.510 55.510 54.689 0.821 RESID 8 (H): CB 29.004 29.004 29.623 -0.619 RESID 8 (H): H 8.277 8.277 8.106 0.171 RESID 9 (L): N 121.616 121.616 120.378 1.238 RESID 9 (L): HA 4.304 4.304 4.471 -0.167 RESID 9 (L): CA 55.544 55.544 54.809 0.735 RESID 9 (L): CB 42.220 42.220 41.387 0.833 RESID 9 (L): H 8.359 8.359 8.104 0.255 N HA C CA CB H RESID 3 (H): 1.039 0.060 ----- -0.230 1.103 0.133 RESID 4 (W): -0.587 0.114 ----- -0.915 -0.430 0.383 RESID 5 (A): 3.513 -0.499 ----- 0.997 0.070 -0.166 RESID 6 (V): -1.859 -0.082 ----- 1.522 -1.133 -0.271 RESID 7 (G): -3.373 ----- ----- 0.295 ----- 0.212 RESID 8 (H): 0.343 -0.238 ----- 0.821 -0.619 0.171 RESID 9 (L): 1.238 -0.167 ----- 0.735 0.833 0.255 DATA CS_STAT_INFO N RMS: 1.945 ppm Count: 8 Average Difference: -0.045 +/- 2.078 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 9 Average Difference: 0.044 +/- 0.232 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: 0.851 ppm Count: 8 Average Difference: -0.335 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.750 ppm Count: 7 Average Difference: -0.033 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.228 ppm Count: 8 Average Difference: -0.103 +/- 0.217 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 118.085 0.394 RESID 2 (N): HA 4.638 4.638 4.781 -0.143 RESID 2 (N): CA 53.289 53.289 52.649 0.640 RESID 2 (N): CB 38.910 38.910 40.170 -1.260 RESID 2 (N): H 8.660 8.660 8.546 0.114 RESID 3 (H): N 119.562 119.562 118.699 0.863 RESID 3 (H): HA 4.608 4.608 4.576 0.032 RESID 3 (H): CA 55.510 55.510 55.802 -0.292 RESID 3 (H): CB 28.993 28.993 30.026 -1.033 RESID 3 (H): H 8.574 8.574 8.678 -0.104 RESID 4 (W): N 122.216 122.216 122.172 0.044 RESID 4 (W): HA 4.667 4.667 4.641 0.026 RESID 4 (W): CA 57.294 57.294 57.764 -0.470 RESID 4 (W): CB 29.991 29.991 30.165 -0.174 RESID 4 (W): H 8.151 8.151 7.780 0.371 RESID 5 (A): N 125.699 125.699 123.075 2.624 RESID 5 (A): HA 4.318 4.318 4.800 -0.482 RESID 5 (A): CA 52.482 52.482 51.623 0.859 RESID 5 (A): CB 19.435 19.435 18.982 0.453 RESID 5 (A): H 8.227 8.227 8.086 0.141 RESID 6 (V): N 119.498 119.498 121.336 -1.838 RESID 6 (V): HA 3.999 3.999 4.336 -0.337 RESID 6 (V): CA 62.981 62.981 62.069 0.912 RESID 6 (V): CB 32.674 32.674 33.358 -0.684 RESID 6 (V): H 8.062 8.062 8.042 0.020 RESID 7 (G): N 112.204 112.204 115.674 -3.470 RESID 7 (G): CA 45.167 45.167 45.098 0.069 RESID 7 (G): H 8.486 8.486 8.732 -0.246 RESID 8 (H): N 118.178 118.178 117.653 0.525 RESID 8 (H): HA 4.636 4.636 4.720 -0.084 RESID 8 (H): CA 55.510 55.510 56.081 -0.571 RESID 8 (H): CB 29.004 29.004 29.770 -0.766 RESID 8 (H): H 8.277 8.277 8.489 -0.212 RESID 9 (L): N 121.616 121.616 117.989 3.627 RESID 9 (L): HA 4.304 4.304 4.806 -0.502 RESID 9 (L): CA 55.544 55.544 53.848 1.696 RESID 9 (L): CB 42.220 42.220 44.004 -1.784 RESID 9 (L): H 8.359 8.359 7.740 0.619 N HA C CA CB H RESID 3 (H): 0.863 0.032 ----- -0.292 -1.033 -0.104 RESID 4 (W): 0.044 0.026 ----- -0.470 -0.174 0.371 RESID 5 (A): 2.624 -0.482 ----- 0.859 0.453 0.141 RESID 6 (V): -1.838 -0.337 ----- 0.912 -0.684 0.020 RESID 7 (G): -3.470 ----- ----- 0.069 ----- -0.246 RESID 8 (H): 0.525 -0.084 ----- -0.571 -0.766 -0.212 RESID 9 (L): 3.627 -0.502 ----- 1.696 -1.784 0.619 DATA CS_STAT_INFO N RMS: 2.140 ppm Count: 8 Average Difference: -0.346 +/- 2.258 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 9 Average Difference: 0.118 +/- 0.272 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: 0.829 ppm Count: 8 Average Difference: -0.355 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 7 Average Difference: 0.750 +/- 0.729 ppm DATA CS_STAT_INFO HN RMS: 0.290 ppm Count: 8 Average Difference: -0.088 +/- 0.295 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 118.196 0.283 RESID 2 (N): HA 4.638 4.638 4.467 0.171 RESID 2 (N): CA 53.289 53.289 53.254 0.035 RESID 2 (N): CB 38.910 38.910 37.974 0.936 RESID 2 (N): H 8.660 8.660 8.391 0.269 RESID 3 (H): N 119.562 119.562 117.376 2.186 RESID 3 (H): HA 4.608 4.608 4.705 -0.097 RESID 3 (H): CA 55.510 55.510 54.285 1.225 RESID 3 (H): CB 28.993 28.993 28.099 0.894 RESID 3 (H): H 8.574 8.574 8.438 0.136 RESID 4 (W): N 122.216 122.216 123.337 -1.121 RESID 4 (W): HA 4.667 4.667 4.611 0.056 RESID 4 (W): CA 57.294 57.294 58.043 -0.749 RESID 4 (W): CB 29.991 29.991 30.297 -0.306 RESID 4 (W): H 8.151 8.151 7.902 0.249 RESID 5 (A): N 125.699 125.699 121.049 4.650 RESID 5 (A): HA 4.318 4.318 4.706 -0.388 RESID 5 (A): CA 52.482 52.482 51.837 0.645 RESID 5 (A): CB 19.435 19.435 19.191 0.244 RESID 5 (A): H 8.227 8.227 8.365 -0.138 RESID 6 (V): N 119.498 119.498 121.718 -2.220 RESID 6 (V): HA 3.999 3.999 4.172 -0.173 RESID 6 (V): CA 62.981 62.981 62.080 0.901 RESID 6 (V): CB 32.674 32.674 33.815 -1.141 RESID 6 (V): H 8.062 8.062 8.106 -0.044 RESID 7 (G): N 112.204 112.204 114.781 -2.577 RESID 7 (G): CA 45.167 45.167 44.990 0.177 RESID 7 (G): H 8.486 8.486 8.269 0.217 RESID 8 (H): N 118.178 118.178 120.740 -2.562 RESID 8 (H): HA 4.636 4.636 4.706 -0.070 RESID 8 (H): CA 55.510 55.510 55.458 0.052 RESID 8 (H): CB 29.004 29.004 29.799 -0.795 RESID 8 (H): H 8.277 8.277 8.360 -0.083 RESID 9 (L): N 121.616 121.616 123.431 -1.815 RESID 9 (L): HA 4.304 4.304 4.394 -0.090 RESID 9 (L): CA 55.544 55.544 54.578 0.966 RESID 9 (L): CB 42.220 42.220 42.444 -0.224 RESID 9 (L): H 8.359 8.359 7.826 0.533 N HA C CA CB H RESID 3 (H): 2.186 -0.097 ----- 1.225 0.894 0.136 RESID 4 (W): -1.121 0.056 ----- -0.749 -0.306 0.249 RESID 5 (A): 4.650 -0.388 ----- 0.645 0.244 -0.138 RESID 6 (V): -2.220 -0.173 ----- 0.901 -1.141 -0.044 RESID 7 (G): -2.577 ----- ----- 0.177 ----- 0.217 RESID 8 (H): -2.562 -0.070 ----- 0.052 -0.795 -0.083 RESID 9 (L): -1.815 -0.090 ----- 0.966 -0.224 0.533 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 8 Average Difference: 0.397 +/- 2.616 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 9 Average Difference: 0.014 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.730 ppm Count: 8 Average Difference: -0.407 +/- 0.648 ppm DATA CS_STAT_INFO CB RMS: 0.738 ppm Count: 7 Average Difference: 0.056 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.253 ppm Count: 8 Average Difference: -0.142 +/- 0.223 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 117.953 0.526 RESID 2 (N): HA 4.638 4.638 4.626 0.012 RESID 2 (N): CA 53.289 53.289 53.496 -0.207 RESID 2 (N): CB 38.910 38.910 38.863 0.047 RESID 2 (N): H 8.660 8.660 8.463 0.197 RESID 3 (H): N 119.562 119.562 122.413 -2.851 RESID 3 (H): HA 4.608 4.608 4.737 -0.129 RESID 3 (H): CA 55.510 55.510 55.280 0.230 RESID 3 (H): CB 28.993 28.993 28.095 0.898 RESID 3 (H): H 8.574 8.574 8.812 -0.238 RESID 4 (W): N 122.216 122.216 122.372 -0.156 RESID 4 (W): HA 4.667 4.667 4.331 0.336 RESID 4 (W): CA 57.294 57.294 58.674 -1.380 RESID 4 (W): CB 29.991 29.991 29.708 0.283 RESID 4 (W): H 8.151 8.151 7.741 0.410 RESID 5 (A): N 125.699 125.699 119.780 5.919 RESID 5 (A): HA 4.318 4.318 4.518 -0.200 RESID 5 (A): CA 52.482 52.482 51.739 0.743 RESID 5 (A): CB 19.435 19.435 18.969 0.466 RESID 5 (A): H 8.227 8.227 8.304 -0.077 RESID 6 (V): N 119.498 119.498 121.952 -2.454 RESID 6 (V): HA 3.999 3.999 4.171 -0.172 RESID 6 (V): CA 62.981 62.981 62.334 0.647 RESID 6 (V): CB 32.674 32.674 33.993 -1.319 RESID 6 (V): H 8.062 8.062 8.145 -0.083 RESID 7 (G): N 112.204 112.204 113.990 -1.786 RESID 7 (G): CA 45.167 45.167 45.009 0.158 RESID 7 (G): H 8.486 8.486 8.233 0.253 RESID 8 (H): N 118.178 118.178 119.624 -1.446 RESID 8 (H): HA 4.636 4.636 4.699 -0.063 RESID 8 (H): CA 55.510 55.510 55.829 -0.319 RESID 8 (H): CB 29.004 29.004 29.454 -0.450 RESID 8 (H): H 8.277 8.277 8.290 -0.013 RESID 9 (L): N 121.616 121.616 121.974 -0.358 RESID 9 (L): HA 4.304 4.304 4.544 -0.240 RESID 9 (L): CA 55.544 55.544 54.765 0.779 RESID 9 (L): CB 42.220 42.220 44.238 -2.018 RESID 9 (L): H 8.359 8.359 7.457 0.902 N HA C CA CB H RESID 3 (H): -2.851 -0.129 ----- 0.230 0.898 -0.238 RESID 4 (W): -0.156 0.336 ----- -1.380 0.283 0.410 RESID 5 (A): 5.919 -0.200 ----- 0.743 0.466 -0.077 RESID 6 (V): -2.454 -0.172 ----- 0.647 -1.319 -0.083 RESID 7 (G): -1.786 ----- ----- 0.158 ----- 0.253 RESID 8 (H): -1.446 -0.063 ----- -0.319 -0.450 -0.013 RESID 9 (L): -0.358 -0.240 ----- 0.779 -2.018 0.902 DATA CS_STAT_INFO N RMS: 2.620 ppm Count: 8 Average Difference: 0.326 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 9 Average Difference: 0.011 +/- 0.201 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: 0.680 ppm Count: 8 Average Difference: -0.081 +/- 0.722 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 7 Average Difference: 0.299 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 8 Average Difference: -0.169 +/- 0.364 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 120.036 -1.557 RESID 2 (N): HA 4.638 4.638 4.845 -0.206 RESID 2 (N): CA 53.289 53.289 52.963 0.326 RESID 2 (N): CB 38.910 38.910 40.690 -1.780 RESID 2 (N): H 8.660 8.660 8.376 0.284 RESID 3 (H): N 119.562 119.562 122.635 -3.073 RESID 3 (H): HA 4.608 4.608 4.703 -0.095 RESID 3 (H): CA 55.510 55.510 55.530 -0.020 RESID 3 (H): CB 28.993 28.993 29.929 -0.936 RESID 3 (H): H 8.574 8.574 8.603 -0.029 RESID 4 (W): N 122.216 122.216 121.274 0.942 RESID 4 (W): HA 4.667 4.667 4.400 0.267 RESID 4 (W): CA 57.294 57.294 58.532 -1.238 RESID 4 (W): CB 29.991 29.991 29.921 0.070 RESID 4 (W): H 8.151 8.151 7.827 0.324 RESID 5 (A): N 125.699 125.699 119.933 5.766 RESID 5 (A): HA 4.318 4.318 4.616 -0.298 RESID 5 (A): CA 52.482 52.482 51.826 0.656 RESID 5 (A): CB 19.435 19.435 19.604 -0.169 RESID 5 (A): H 8.227 8.227 8.216 0.011 RESID 6 (V): N 119.498 119.498 121.856 -2.358 RESID 6 (V): HA 3.999 3.999 4.274 -0.275 RESID 6 (V): CA 62.981 62.981 62.354 0.627 RESID 6 (V): CB 32.674 32.674 33.880 -1.206 RESID 6 (V): H 8.062 8.062 8.078 -0.016 RESID 7 (G): N 112.204 112.204 117.172 -4.968 RESID 7 (G): CA 45.167 45.167 44.910 0.257 RESID 7 (G): H 8.486 8.486 8.841 -0.355 RESID 8 (H): N 118.178 118.178 118.398 -0.220 RESID 8 (H): HA 4.636 4.636 4.695 -0.059 RESID 8 (H): CA 55.510 55.510 55.843 -0.333 RESID 8 (H): CB 29.004 29.004 29.952 -0.948 RESID 8 (H): H 8.277 8.277 8.080 0.197 RESID 9 (L): N 121.616 121.616 122.765 -1.149 RESID 9 (L): HA 4.304 4.304 4.603 -0.299 RESID 9 (L): CA 55.544 55.544 54.343 1.201 RESID 9 (L): CB 42.220 42.220 43.580 -1.360 RESID 9 (L): H 8.359 8.359 7.757 0.602 N HA C CA CB H RESID 3 (H): -3.073 -0.095 ----- -0.020 -0.936 -0.029 RESID 4 (W): 0.942 0.267 ----- -1.238 0.070 0.324 RESID 5 (A): 5.766 -0.298 ----- 0.656 -0.169 0.011 RESID 6 (V): -2.358 -0.275 ----- 0.627 -1.206 -0.016 RESID 7 (G): -4.968 ----- ----- 0.257 ----- -0.355 RESID 8 (H): -0.220 -0.059 ----- -0.333 -0.948 0.197 RESID 9 (L): -1.149 -0.299 ----- 1.201 -1.360 0.602 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 8 Average Difference: 0.827 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 9 Average Difference: 0.074 +/- 0.217 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: 0.714 ppm Count: 8 Average Difference: -0.184 +/- 0.738 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 7 Average Difference: 0.904 +/- 0.653 ppm DATA CS_STAT_INFO HN RMS: 0.299 ppm Count: 8 Average Difference: -0.127 +/- 0.289 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 118.631 -0.152 RESID 2 (N): HA 4.638 4.638 4.604 0.034 RESID 2 (N): CA 53.289 53.289 52.725 0.564 RESID 2 (N): CB 38.910 38.910 38.583 0.327 RESID 2 (N): H 8.660 8.660 8.216 0.444 RESID 3 (H): N 119.562 119.562 126.982 -7.420 RESID 3 (H): HA 4.608 4.608 4.721 -0.113 RESID 3 (H): CA 55.510 55.510 54.375 1.135 RESID 3 (H): CB 28.993 28.993 28.315 0.678 RESID 3 (H): H 8.574 8.574 8.572 0.002 RESID 4 (W): N 122.216 122.216 125.182 -2.966 RESID 4 (W): HA 4.667 4.667 4.287 0.380 RESID 4 (W): CA 57.294 57.294 59.371 -2.077 RESID 4 (W): CB 29.991 29.991 29.700 0.291 RESID 4 (W): H 8.151 8.151 7.986 0.165 RESID 5 (A): N 125.699 125.699 119.838 5.861 RESID 5 (A): HA 4.318 4.318 4.539 -0.221 RESID 5 (A): CA 52.482 52.482 51.788 0.694 RESID 5 (A): CB 19.435 19.435 18.737 0.698 RESID 5 (A): H 8.227 8.227 8.351 -0.124 RESID 6 (V): N 119.498 119.498 121.096 -1.598 RESID 6 (V): HA 3.999 3.999 4.199 -0.200 RESID 6 (V): CA 62.981 62.981 62.406 0.575 RESID 6 (V): CB 32.674 32.674 33.394 -0.720 RESID 6 (V): H 8.062 8.062 8.244 -0.182 RESID 7 (G): N 112.204 112.204 115.742 -3.538 RESID 7 (G): CA 45.167 45.167 44.595 0.572 RESID 7 (G): H 8.486 8.486 8.521 -0.035 RESID 8 (H): N 118.178 118.178 120.047 -1.869 RESID 8 (H): HA 4.636 4.636 4.677 -0.041 RESID 8 (H): CA 55.510 55.510 55.388 0.122 RESID 8 (H): CB 29.004 29.004 28.878 0.126 RESID 8 (H): H 8.277 8.277 8.366 -0.089 RESID 9 (L): N 121.616 121.616 121.967 -0.351 RESID 9 (L): HA 4.304 4.304 4.601 -0.297 RESID 9 (L): CA 55.544 55.544 53.993 1.551 RESID 9 (L): CB 42.220 42.220 43.612 -1.392 RESID 9 (L): H 8.359 8.359 7.687 0.672 N HA C CA CB H RESID 3 (H): -7.420 -0.113 ----- 1.135 0.678 0.002 RESID 4 (W): -2.966 0.380 ----- -2.077 0.291 0.165 RESID 5 (A): 5.861 -0.221 ----- 0.694 0.698 -0.124 RESID 6 (V): -1.598 -0.200 ----- 0.575 -0.720 -0.182 RESID 7 (G): -3.538 ----- ----- 0.572 ----- -0.035 RESID 8 (H): -1.869 -0.041 ----- 0.122 0.126 -0.089 RESID 9 (L): -0.351 -0.297 ----- 1.551 -1.392 0.672 DATA CS_STAT_INFO N RMS: 3.823 ppm Count: 8 Average Difference: 1.504 +/- 3.757 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 9 Average Difference: 0.010 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 8 Average Difference: -0.392 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 0.718 ppm Count: 7 Average Difference: -0.001 +/- 0.776 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 8 Average Difference: -0.107 +/- 0.303 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 121.361 -2.882 RESID 2 (N): HA 4.638 4.638 4.746 -0.108 RESID 2 (N): CA 53.289 53.289 53.273 0.016 RESID 2 (N): CB 38.910 38.910 39.766 -0.856 RESID 2 (N): H 8.660 8.660 8.501 0.159 RESID 3 (H): N 119.562 119.562 118.814 0.748 RESID 3 (H): HA 4.608 4.608 4.766 -0.158 RESID 3 (H): CA 55.510 55.510 54.577 0.933 RESID 3 (H): CB 28.993 28.993 28.934 0.059 RESID 3 (H): H 8.574 8.574 7.876 0.698 RESID 4 (W): N 122.216 122.216 122.623 -0.407 RESID 4 (W): HA 4.667 4.667 4.338 0.329 RESID 4 (W): CA 57.294 57.294 58.666 -1.372 RESID 4 (W): CB 29.991 29.991 29.642 0.348 RESID 4 (W): H 8.151 8.151 7.774 0.377 RESID 5 (A): N 125.699 125.699 120.049 5.650 RESID 5 (A): HA 4.318 4.318 4.339 -0.021 RESID 5 (A): CA 52.482 52.482 51.169 1.313 RESID 5 (A): CB 19.435 19.435 19.003 0.431 RESID 5 (A): H 8.227 8.227 8.208 0.019 RESID 6 (V): N 119.498 119.498 121.927 -2.429 RESID 6 (V): HA 3.999 3.999 4.254 -0.255 RESID 6 (V): CA 62.981 62.981 62.150 0.831 RESID 6 (V): CB 32.674 32.674 34.429 -1.755 RESID 6 (V): H 8.062 8.062 8.303 -0.241 RESID 7 (G): N 112.204 112.204 114.652 -2.448 RESID 7 (G): CA 45.167 45.167 45.598 -0.431 RESID 7 (G): H 8.486 8.486 8.656 -0.170 RESID 8 (H): N 118.178 118.178 117.631 0.547 RESID 8 (H): HA 4.636 4.636 4.582 0.054 RESID 8 (H): CA 55.510 55.510 55.596 -0.087 RESID 8 (H): CB 29.004 29.004 30.135 -1.131 RESID 8 (H): H 8.277 8.277 8.430 -0.153 RESID 9 (L): N 121.616 121.616 118.965 2.651 RESID 9 (L): HA 4.304 4.304 4.761 -0.457 RESID 9 (L): CA 55.544 55.544 54.277 1.267 RESID 9 (L): CB 42.220 42.220 43.211 -0.991 RESID 9 (L): H 8.359 8.359 7.538 0.821 N HA C CA CB H RESID 3 (H): 0.748 -0.158 ----- 0.933 0.059 0.698 RESID 4 (W): -0.407 0.329 ----- -1.372 0.348 0.377 RESID 5 (A): 5.650 -0.021 ----- 1.313 0.431 0.019 RESID 6 (V): -2.429 -0.255 ----- 0.831 -1.755 -0.241 RESID 7 (G): -2.448 ----- ----- -0.431 ----- -0.170 RESID 8 (H): 0.547 0.054 ----- -0.087 -1.131 -0.153 RESID 9 (L): 2.651 -0.457 ----- 1.267 -0.991 0.821 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 8 Average Difference: -0.179 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 9 Average Difference: 0.037 +/- 0.237 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: 0.933 ppm Count: 8 Average Difference: -0.309 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 7 Average Difference: 0.556 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 8 Average Difference: -0.189 +/- 0.406 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 118.921 -0.442 RESID 2 (N): HA 4.638 4.638 4.922 -0.284 RESID 2 (N): CA 53.289 53.289 52.676 0.613 RESID 2 (N): CB 38.910 38.910 38.912 -0.002 RESID 2 (N): H 8.660 8.660 8.678 -0.018 RESID 3 (H): N 119.562 119.562 114.896 4.666 RESID 3 (H): HA 4.608 4.608 4.678 -0.070 RESID 3 (H): CA 55.510 55.510 54.851 0.659 RESID 3 (H): CB 28.993 28.993 29.075 -0.082 RESID 3 (H): H 8.574 8.574 7.701 0.873 RESID 4 (W): N 122.216 122.216 122.734 -0.518 RESID 4 (W): HA 4.667 4.667 4.401 0.266 RESID 4 (W): CA 57.294 57.294 57.464 -0.170 RESID 4 (W): CB 29.991 29.991 29.676 0.315 RESID 4 (W): H 8.151 8.151 7.861 0.290 RESID 5 (A): N 125.699 125.699 122.720 2.979 RESID 5 (A): HA 4.318 4.318 4.839 -0.521 RESID 5 (A): CA 52.482 52.482 51.487 0.995 RESID 5 (A): CB 19.435 19.435 18.985 0.450 RESID 5 (A): H 8.227 8.227 8.166 0.061 RESID 6 (V): N 119.498 119.498 121.293 -1.795 RESID 6 (V): HA 3.999 3.999 4.308 -0.309 RESID 6 (V): CA 62.981 62.981 62.489 0.492 RESID 6 (V): CB 32.674 32.674 33.888 -1.214 RESID 6 (V): H 8.062 8.062 8.435 -0.373 RESID 7 (G): N 112.204 112.204 114.312 -2.108 RESID 7 (G): CA 45.167 45.167 45.091 0.076 RESID 7 (G): H 8.486 8.486 8.730 -0.244 RESID 8 (H): N 118.178 118.178 117.775 0.403 RESID 8 (H): HA 4.636 4.636 4.931 -0.295 RESID 8 (H): CA 55.510 55.510 55.688 -0.179 RESID 8 (H): CB 29.004 29.004 30.052 -1.048 RESID 8 (H): H 8.277 8.277 8.429 -0.152 RESID 9 (L): N 121.616 121.616 121.128 0.488 RESID 9 (L): HA 4.304 4.304 4.510 -0.206 RESID 9 (L): CA 55.544 55.544 54.859 0.685 RESID 9 (L): CB 42.220 42.220 43.177 -0.957 RESID 9 (L): H 8.359 8.359 8.243 0.116 N HA C CA CB H RESID 3 (H): 4.666 -0.070 ----- 0.659 -0.082 0.873 RESID 4 (W): -0.518 0.266 ----- -0.170 0.315 0.290 RESID 5 (A): 2.979 -0.521 ----- 0.995 0.450 0.061 RESID 6 (V): -1.795 -0.309 ----- 0.492 -1.214 -0.373 RESID 7 (G): -2.108 ----- ----- 0.076 ----- -0.244 RESID 8 (H): 0.403 -0.295 ----- -0.179 -1.048 -0.152 RESID 9 (L): 0.488 -0.206 ----- 0.685 -0.957 0.116 DATA CS_STAT_INFO N RMS: 2.213 ppm Count: 8 Average Difference: -0.459 +/- 2.314 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 9 Average Difference: 0.092 +/- 0.306 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: 0.568 ppm Count: 8 Average Difference: -0.396 +/- 0.434 ppm DATA CS_STAT_INFO CB RMS: 0.736 ppm Count: 7 Average Difference: 0.362 +/- 0.692 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 8 Average Difference: -0.069 +/- 0.387 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 118.106 0.373 RESID 2 (N): HA 4.638 4.638 4.630 0.008 RESID 2 (N): CA 53.289 53.289 52.374 0.915 RESID 2 (N): CB 38.910 38.910 40.217 -1.307 RESID 2 (N): H 8.660 8.660 8.465 0.195 RESID 3 (H): N 119.562 119.562 118.984 0.578 RESID 3 (H): HA 4.608 4.608 4.771 -0.163 RESID 3 (H): CA 55.510 55.510 55.569 -0.059 RESID 3 (H): CB 28.993 28.993 29.627 -0.633 RESID 3 (H): H 8.574 8.574 8.594 -0.020 RESID 4 (W): N 122.216 122.216 126.118 -3.902 RESID 4 (W): HA 4.667 4.667 4.418 0.249 RESID 4 (W): CA 57.294 57.294 58.347 -1.054 RESID 4 (W): CB 29.991 29.991 30.082 -0.091 RESID 4 (W): H 8.151 8.151 8.349 -0.198 RESID 5 (A): N 125.699 125.699 119.926 5.773 RESID 5 (A): HA 4.318 4.318 4.672 -0.354 RESID 5 (A): CA 52.482 52.482 51.788 0.694 RESID 5 (A): CB 19.435 19.435 19.118 0.317 RESID 5 (A): H 8.227 8.227 8.251 -0.024 RESID 6 (V): N 119.498 119.498 122.388 -2.890 RESID 6 (V): HA 3.999 3.999 4.308 -0.309 RESID 6 (V): CA 62.981 62.981 61.980 1.001 RESID 6 (V): CB 32.674 32.674 33.525 -0.851 RESID 6 (V): H 8.062 8.062 8.401 -0.339 RESID 7 (G): N 112.204 112.204 114.011 -1.807 RESID 7 (G): CA 45.167 45.167 45.315 -0.148 RESID 7 (G): H 8.486 8.486 8.654 -0.168 RESID 8 (H): N 118.178 118.178 118.455 -0.277 RESID 8 (H): HA 4.636 4.636 4.680 -0.044 RESID 8 (H): CA 55.510 55.510 55.495 0.015 RESID 8 (H): CB 29.004 29.004 29.919 -0.915 RESID 8 (H): H 8.277 8.277 8.384 -0.107 RESID 9 (L): N 121.616 121.616 122.997 -1.381 RESID 9 (L): HA 4.304 4.304 4.503 -0.199 RESID 9 (L): CA 55.544 55.544 53.974 1.570 RESID 9 (L): CB 42.220 42.220 42.556 -0.336 RESID 9 (L): H 8.359 8.359 7.709 0.650 N HA C CA CB H RESID 3 (H): 0.578 -0.163 ----- -0.059 -0.633 -0.020 RESID 4 (W): -3.902 0.249 ----- -1.054 -0.091 -0.198 RESID 5 (A): 5.773 -0.354 ----- 0.694 0.317 -0.024 RESID 6 (V): -2.890 -0.309 ----- 1.001 -0.851 -0.339 RESID 7 (G): -1.807 ----- ----- -0.148 ----- -0.168 RESID 8 (H): -0.277 -0.044 ----- 0.015 -0.915 -0.107 RESID 9 (L): -1.381 -0.199 ----- 1.570 -0.336 0.650 DATA CS_STAT_INFO N RMS: 2.798 ppm Count: 8 Average Difference: 0.442 +/- 2.954 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 9 Average Difference: 0.027 +/- 0.251 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: 8 Average Difference: -0.367 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 0.746 ppm Count: 7 Average Difference: 0.545 +/- 0.549 ppm DATA CS_STAT_INFO HN RMS: 0.286 ppm Count: 8 Average Difference: 0.001 +/- 0.306 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 120.341 -1.862 RESID 2 (N): HA 4.638 4.638 4.734 -0.096 RESID 2 (N): CA 53.289 53.289 53.276 0.013 RESID 2 (N): CB 38.910 38.910 39.759 -0.849 RESID 2 (N): H 8.660 8.660 8.403 0.257 RESID 3 (H): N 119.562 119.562 120.240 -0.678 RESID 3 (H): HA 4.608 4.608 4.828 -0.220 RESID 3 (H): CA 55.510 55.510 54.760 0.750 RESID 3 (H): CB 28.993 28.993 28.894 0.099 RESID 3 (H): H 8.574 8.574 7.945 0.629 RESID 4 (W): N 122.216 122.216 124.388 -2.172 RESID 4 (W): HA 4.667 4.667 4.222 0.445 RESID 4 (W): CA 57.294 57.294 59.248 -1.954 RESID 4 (W): CB 29.991 29.991 29.545 0.446 RESID 4 (W): H 8.151 8.151 8.220 -0.069 RESID 5 (A): N 125.699 125.699 119.752 5.947 RESID 5 (A): HA 4.318 4.318 4.582 -0.264 RESID 5 (A): CA 52.482 52.482 51.596 0.886 RESID 5 (A): CB 19.435 19.435 18.895 0.540 RESID 5 (A): H 8.227 8.227 8.174 0.053 RESID 6 (V): N 119.498 119.498 121.847 -2.349 RESID 6 (V): HA 3.999 3.999 4.041 -0.042 RESID 6 (V): CA 62.981 62.981 61.480 1.500 RESID 6 (V): CB 32.674 32.674 33.751 -1.077 RESID 6 (V): H 8.062 8.062 8.233 -0.171 RESID 7 (G): N 112.204 112.204 115.992 -3.788 RESID 7 (G): CA 45.167 45.167 44.881 0.286 RESID 7 (G): H 8.486 8.486 8.292 0.194 RESID 8 (H): N 118.178 118.178 119.227 -1.049 RESID 8 (H): HA 4.636 4.636 4.775 -0.139 RESID 8 (H): CA 55.510 55.510 53.996 1.514 RESID 8 (H): CB 29.004 29.004 29.562 -0.558 RESID 8 (H): H 8.277 8.277 8.142 0.135 RESID 9 (L): N 121.616 121.616 123.786 -2.170 RESID 9 (L): HA 4.304 4.304 4.516 -0.212 RESID 9 (L): CA 55.544 55.544 54.408 1.136 RESID 9 (L): CB 42.220 42.220 41.689 0.531 RESID 9 (L): H 8.359 8.359 8.044 0.315 N HA C CA CB H RESID 3 (H): -0.678 -0.220 ----- 0.750 0.099 0.629 RESID 4 (W): -2.172 0.445 ----- -1.954 0.446 -0.069 RESID 5 (A): 5.947 -0.264 ----- 0.886 0.540 0.053 RESID 6 (V): -2.349 -0.042 ----- 1.500 -1.077 -0.171 RESID 7 (G): -3.788 ----- ----- 0.286 ----- 0.194 RESID 8 (H): -1.049 -0.139 ----- 1.514 -0.558 0.135 RESID 9 (L): -2.170 -0.212 ----- 1.136 0.531 0.315 DATA CS_STAT_INFO N RMS: 2.951 ppm Count: 8 Average Difference: 1.015 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 9 Average Difference: 0.008 +/- 0.249 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: 1.177 ppm Count: 8 Average Difference: -0.516 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 0.652 ppm Count: 7 Average Difference: 0.124 +/- 0.691 ppm DATA CS_STAT_INFO HN RMS: 0.286 ppm Count: 8 Average Difference: -0.168 +/- 0.247 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 119.612 -1.133 RESID 2 (N): HA 4.638 4.638 4.657 -0.019 RESID 2 (N): CA 53.289 53.289 52.497 0.792 RESID 2 (N): CB 38.910 38.910 38.993 -0.083 RESID 2 (N): H 8.660 8.660 8.308 0.352 RESID 3 (H): N 119.562 119.562 121.167 -1.605 RESID 3 (H): HA 4.608 4.608 4.716 -0.108 RESID 3 (H): CA 55.510 55.510 55.343 0.167 RESID 3 (H): CB 28.993 28.993 29.520 -0.527 RESID 3 (H): H 8.574 8.574 8.525 0.049 RESID 4 (W): N 122.216 122.216 123.564 -1.348 RESID 4 (W): HA 4.667 4.667 4.581 0.086 RESID 4 (W): CA 57.294 57.294 57.926 -0.632 RESID 4 (W): CB 29.991 29.991 30.452 -0.461 RESID 4 (W): H 8.151 8.151 8.229 -0.078 RESID 5 (A): N 125.699 125.699 121.825 3.874 RESID 5 (A): HA 4.318 4.318 4.815 -0.497 RESID 5 (A): CA 52.482 52.482 51.919 0.563 RESID 5 (A): CB 19.435 19.435 19.710 -0.275 RESID 5 (A): H 8.227 8.227 8.343 -0.116 RESID 6 (V): N 119.498 119.498 121.271 -1.773 RESID 6 (V): HA 3.999 3.999 4.324 -0.325 RESID 6 (V): CA 62.981 62.981 62.677 0.304 RESID 6 (V): CB 32.674 32.674 33.289 -0.615 RESID 6 (V): H 8.062 8.062 8.520 -0.458 RESID 7 (G): N 112.204 112.204 114.381 -2.177 RESID 7 (G): CA 45.167 45.167 44.836 0.331 RESID 7 (G): H 8.486 8.486 8.736 -0.250 RESID 8 (H): N 118.178 118.178 118.378 -0.200 RESID 8 (H): HA 4.636 4.636 4.712 -0.076 RESID 8 (H): CA 55.510 55.510 54.894 0.616 RESID 8 (H): CB 29.004 29.004 29.778 -0.774 RESID 8 (H): H 8.277 8.277 8.251 0.026 RESID 9 (L): N 121.616 121.616 123.523 -1.907 RESID 9 (L): HA 4.304 4.304 4.293 0.011 RESID 9 (L): CA 55.544 55.544 55.711 -0.167 RESID 9 (L): CB 42.220 42.220 40.938 1.282 RESID 9 (L): H 8.359 8.359 8.108 0.251 N HA C CA CB H RESID 3 (H): -1.605 -0.108 ----- 0.167 -0.527 0.049 RESID 4 (W): -1.348 0.086 ----- -0.632 -0.461 -0.078 RESID 5 (A): 3.874 -0.497 ----- 0.563 -0.275 -0.116 RESID 6 (V): -1.773 -0.325 ----- 0.304 -0.615 -0.458 RESID 7 (G): -2.177 ----- ----- 0.331 ----- -0.250 RESID 8 (H): -0.200 -0.076 ----- 0.616 -0.774 0.026 RESID 9 (L): -1.907 0.011 ----- -0.167 1.282 0.251 DATA CS_STAT_INFO N RMS: 2.008 ppm Count: 8 Average Difference: 0.784 +/- 1.976 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 9 Average Difference: 0.062 +/- 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: 0.498 ppm Count: 8 Average Difference: -0.247 +/- 0.462 ppm DATA CS_STAT_INFO CB RMS: 0.675 ppm Count: 7 Average Difference: 0.208 +/- 0.694 ppm DATA CS_STAT_INFO HN RMS: 0.245 ppm Count: 8 Average Difference: 0.028 +/- 0.261 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.479 118.479 116.312 2.167 RESID 2 (N): HA 4.638 4.638 5.004 -0.366 RESID 2 (N): CA 53.289 53.289 51.905 1.384 RESID 2 (N): CB 38.910 38.910 40.331 -1.421 RESID 2 (N): H 8.660 8.660 8.620 0.040 RESID 3 (H): N 119.562 119.562 117.507 2.055 RESID 3 (H): HA 4.608 4.608 4.686 -0.078 RESID 3 (H): CA 55.510 55.510 55.155 0.355 RESID 3 (H): CB 28.993 28.993 29.472 -0.479 RESID 3 (H): H 8.574 8.574 8.393 0.181 RESID 4 (W): N 122.216 122.216 122.968 -0.752 RESID 4 (W): HA 4.667 4.667 4.282 0.385 RESID 4 (W): CA 57.294 57.294 59.392 -2.098 RESID 4 (W): CB 29.991 29.991 29.850 0.141 RESID 4 (W): H 8.151 8.151 7.929 0.222 RESID 5 (A): N 125.699 125.699 119.732 5.967 RESID 5 (A): HA 4.318 4.318 4.658 -0.340 RESID 5 (A): CA 52.482 52.482 51.608 0.874 RESID 5 (A): CB 19.435 19.435 18.959 0.475 RESID 5 (A): H 8.227 8.227 8.508 -0.281 RESID 6 (V): N 119.498 119.498 122.833 -3.335 RESID 6 (V): HA 3.999 3.999 4.261 -0.262 RESID 6 (V): CA 62.981 62.981 61.841 1.140 RESID 6 (V): CB 32.674 32.674 34.161 -1.487 RESID 6 (V): H 8.062 8.062 8.249 -0.187 RESID 7 (G): N 112.204 112.204 114.663 -2.459 RESID 7 (G): CA 45.167 45.167 44.883 0.284 RESID 7 (G): H 8.486 8.486 8.106 0.380 RESID 8 (H): N 118.178 118.178 119.860 -1.682 RESID 8 (H): HA 4.636 4.636 4.835 -0.199 RESID 8 (H): CA 55.510 55.510 55.343 0.167 RESID 8 (H): CB 29.004 29.004 30.197 -1.193 RESID 8 (H): H 8.277 8.277 8.336 -0.059 RESID 9 (L): N 121.616 121.616 120.970 0.646 RESID 9 (L): HA 4.304 4.304 4.588 -0.284 RESID 9 (L): CA 55.544 55.544 56.069 -0.525 RESID 9 (L): CB 42.220 42.220 42.953 -0.733 RESID 9 (L): H 8.359 8.359 8.113 0.246 N HA C CA CB H RESID 3 (H): 2.055 -0.078 ----- 0.355 -0.479 0.181 RESID 4 (W): -0.752 0.385 ----- -2.098 0.141 0.222 RESID 5 (A): 5.967 -0.340 ----- 0.874 0.475 -0.281 RESID 6 (V): -3.335 -0.262 ----- 1.140 -1.487 -0.187 RESID 7 (G): -2.459 ----- ----- 0.284 ----- 0.380 RESID 8 (H): -1.682 -0.199 ----- 0.167 -1.193 -0.059 RESID 9 (L): 0.646 -0.284 ----- -0.525 -0.733 0.246 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 8 Average Difference: -0.326 +/- 3.039 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 9 Average Difference: 0.080 +/- 0.279 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: 1.054 ppm Count: 8 Average Difference: -0.198 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 7 Average Difference: 0.671 +/- 0.766 ppm DATA CS_STAT_INFO HN RMS: 0.225 ppm Count: 8 Average Difference: -0.068 +/- 0.230 ppm