For BMRB entry 19577: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 115.937 -1.667 RESID 4 (S): HA 4.370 4.370 4.465 -0.095 RESID 4 (S): CA 59.200 59.200 59.736 -0.536 RESID 4 (S): CB 62.720 62.720 64.060 -1.340 RESID 4 (S): H 8.450 8.450 8.365 0.085 RESID 5 (D): N 123.380 123.380 122.504 0.876 RESID 5 (D): HA 5.090 5.090 5.002 0.088 RESID 5 (D): CA 50.850 50.850 50.992 -0.142 RESID 5 (D): CB 42.850 42.850 42.945 -0.095 RESID 5 (D): H 8.140 8.140 7.461 0.679 RESID 6 (P): HA 4.380 4.380 3.463 0.917 RESID 6 (P): CA 64.750 64.750 64.068 0.682 RESID 6 (P): CB 32.230 32.230 31.913 0.317 RESID 10 (Y): N 118.850 118.850 119.797 -0.947 RESID 10 (Y): HA 4.270 4.270 4.560 -0.290 RESID 10 (Y): CA 59.590 59.590 58.764 0.826 RESID 10 (Y): CB 38.440 38.440 38.730 -0.290 RESID 10 (Y): H 7.850 7.850 7.662 0.188 RESID 11 (D): N 117.820 117.820 117.331 0.489 RESID 11 (D): HA 4.380 4.380 4.591 -0.211 RESID 11 (D): CA 55.110 55.110 55.728 -0.618 RESID 11 (D): CB 41.020 41.020 41.088 -0.068 RESID 11 (D): H 8.200 8.200 8.221 -0.021 RESID 12 (H): N 115.620 115.620 116.329 -0.709 RESID 12 (H): HA 5.230 5.230 5.023 0.207 RESID 12 (H): CA 53.620 53.620 53.882 -0.262 RESID 12 (H): CB 28.740 28.740 29.305 -0.565 RESID 12 (H): H 7.800 7.800 8.396 -0.596 RESID 13 (P): HA 4.440 4.440 4.367 0.073 RESID 13 (P): CA 64.580 64.580 65.711 -1.131 RESID 13 (P): CB 31.640 31.640 31.893 -0.253 RESID 14 (E): N 120.680 120.680 117.569 3.111 RESID 14 (E): HA 4.360 4.360 4.126 0.234 RESID 14 (E): CA 57.410 57.410 58.495 -1.085 RESID 14 (E): CB 28.690 28.690 29.536 -0.846 RESID 14 (E): H 9.430 9.430 8.554 0.876 RESID 15 (I): N 119.890 119.890 114.516 5.374 RESID 15 (I): HA 4.250 4.250 4.157 0.093 RESID 15 (I): CA 61.720 61.720 62.075 -0.355 RESID 15 (I): CB 38.520 38.520 39.092 -0.572 RESID 15 (I): H 7.790 7.790 8.310 -0.520 N HA C CA CB H RESID 5 (D): 0.876 0.088 ----- -0.142 -0.095 0.679 RESID 6 (P): ----- 0.917 ----- 0.682 0.317 ----- RESID 10 (Y): -0.947 -0.290 ----- 0.826 -0.290 0.188 RESID 11 (D): 0.489 -0.211 ----- -0.618 -0.068 -0.021 RESID 12 (H): -0.709 0.207 ----- -0.262 -0.565 -0.596 RESID 13 (P): ----- 0.073 ----- -1.131 -0.253 ----- RESID 14 (E): 3.111 0.234 ----- -1.085 -0.846 0.876 RESID 15 (I): 5.374 0.093 ----- -0.355 -0.572 -0.520 DATA CS_STAT_INFO N RMS: 2.500 ppm Count: 7 Average Difference: -0.932 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 9 Average Difference: -0.113 +/- 0.351 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: 0.706 ppm Count: 9 Average Difference: 0.291 +/- 0.682 ppm DATA CS_STAT_INFO CB RMS: 0.617 ppm Count: 9 Average Difference: 0.413 +/- 0.486 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 7 Average Difference: -0.099 +/- 0.552 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.085 -1.815 RESID 4 (S): HA 4.370 4.370 4.607 -0.237 RESID 4 (S): CA 59.200 59.200 59.482 -0.282 RESID 4 (S): CB 62.720 62.720 64.104 -1.384 RESID 4 (S): H 8.450 8.450 8.301 0.149 RESID 5 (D): N 123.380 123.380 123.086 0.294 RESID 5 (D): HA 5.090 5.090 5.120 -0.030 RESID 5 (D): CA 50.850 50.850 50.987 -0.137 RESID 5 (D): CB 42.850 42.850 43.148 -0.298 RESID 5 (D): H 8.140 8.140 7.880 0.260 RESID 6 (P): HA 4.380 4.380 4.395 -0.015 RESID 6 (P): CA 64.750 64.750 64.077 0.673 RESID 6 (P): CB 32.230 32.230 31.983 0.246 RESID 10 (Y): N 118.850 118.850 120.092 -1.242 RESID 10 (Y): HA 4.270 4.270 4.424 -0.154 RESID 10 (Y): CA 59.590 59.590 60.544 -0.954 RESID 10 (Y): CB 38.440 38.440 38.868 -0.428 RESID 10 (Y): H 7.850 7.850 8.264 -0.414 RESID 11 (D): N 117.820 117.820 118.155 -0.335 RESID 11 (D): HA 4.380 4.380 4.667 -0.287 RESID 11 (D): CA 55.110 55.110 55.244 -0.134 RESID 11 (D): CB 41.020 41.020 41.392 -0.372 RESID 11 (D): H 8.200 8.200 8.250 -0.050 RESID 12 (H): N 115.620 115.620 118.318 -2.698 RESID 12 (H): HA 5.230 5.230 5.006 0.224 RESID 12 (H): CA 53.620 53.620 53.808 -0.188 RESID 12 (H): CB 28.740 28.740 30.195 -1.455 RESID 12 (H): H 7.800 7.800 8.346 -0.546 RESID 13 (P): HA 4.440 4.440 4.497 -0.057 RESID 13 (P): CA 64.580 64.580 63.993 0.587 RESID 13 (P): CB 31.640 31.640 32.052 -0.412 RESID 14 (E): N 120.680 120.680 116.729 3.951 RESID 14 (E): HA 4.360 4.360 4.284 0.076 RESID 14 (E): CA 57.410 57.410 56.694 0.716 RESID 14 (E): CB 28.690 28.690 29.206 -0.516 RESID 14 (E): H 9.430 9.430 8.562 0.868 RESID 15 (I): N 119.890 119.890 117.896 1.994 RESID 15 (I): HA 4.250 4.250 4.330 -0.080 RESID 15 (I): CA 61.720 61.720 61.055 0.665 RESID 15 (I): CB 38.520 38.520 38.433 0.087 RESID 15 (I): H 7.790 7.790 7.640 0.150 N HA C CA CB H RESID 5 (D): 0.294 -0.030 ----- -0.137 -0.298 0.260 RESID 6 (P): ----- -0.015 ----- 0.673 0.246 ----- RESID 10 (Y): -1.242 -0.154 ----- -0.954 -0.428 -0.414 RESID 11 (D): -0.335 -0.287 ----- -0.134 -0.372 -0.050 RESID 12 (H): -2.698 0.224 ----- -0.188 -1.455 -0.546 RESID 13 (P): ----- -0.057 ----- 0.587 -0.412 ----- RESID 14 (E): 3.951 0.076 ----- 0.716 -0.516 0.868 RESID 15 (I): 1.994 -0.080 ----- 0.665 0.087 0.150 DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 7 Average Difference: -0.021 +/- 2.306 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 9 Average Difference: 0.062 +/- 0.156 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: 0.559 ppm Count: 9 Average Difference: -0.105 +/- 0.583 ppm DATA CS_STAT_INFO CB RMS: 0.741 ppm Count: 9 Average Difference: 0.504 +/- 0.577 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 7 Average Difference: -0.059 +/- 0.468 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.843 -2.573 RESID 4 (S): HA 4.370 4.370 4.581 -0.211 RESID 4 (S): CA 59.200 59.200 59.403 -0.203 RESID 4 (S): CB 62.720 62.720 64.658 -1.938 RESID 4 (S): H 8.450 8.450 8.442 0.008 RESID 5 (D): N 123.380 123.380 125.052 -1.672 RESID 5 (D): HA 5.090 5.090 5.008 0.082 RESID 5 (D): CA 50.850 50.850 52.177 -1.327 RESID 5 (D): CB 42.850 42.850 42.380 0.470 RESID 5 (D): H 8.140 8.140 8.400 -0.260 RESID 6 (P): HA 4.380 4.380 4.256 0.124 RESID 6 (P): CA 64.750 64.750 64.555 0.195 RESID 6 (P): CB 32.230 32.230 31.777 0.453 RESID 10 (Y): N 118.850 118.850 120.352 -1.502 RESID 10 (Y): HA 4.270 4.270 4.406 -0.136 RESID 10 (Y): CA 59.590 59.590 60.652 -1.062 RESID 10 (Y): CB 38.440 38.440 38.872 -0.432 RESID 10 (Y): H 7.850 7.850 8.865 -1.015 RESID 11 (D): N 117.820 117.820 117.741 0.079 RESID 11 (D): HA 4.380 4.380 4.630 -0.250 RESID 11 (D): CA 55.110 55.110 55.562 -0.452 RESID 11 (D): CB 41.020 41.020 41.487 -0.467 RESID 11 (D): H 8.200 8.200 8.114 0.086 RESID 12 (H): N 115.620 115.620 117.100 -1.480 RESID 12 (H): HA 5.230 5.230 5.053 0.177 RESID 12 (H): CA 53.620 53.620 53.915 -0.295 RESID 12 (H): CB 28.740 28.740 29.938 -1.198 RESID 12 (H): H 7.800 7.800 8.320 -0.520 RESID 13 (P): HA 4.440 4.440 4.383 0.057 RESID 13 (P): CA 64.580 64.580 65.389 -0.809 RESID 13 (P): CB 31.640 31.640 31.877 -0.237 RESID 14 (E): N 120.680 120.680 118.999 1.681 RESID 14 (E): HA 4.360 4.360 4.072 0.288 RESID 14 (E): CA 57.410 57.410 58.373 -0.963 RESID 14 (E): CB 28.690 28.690 29.024 -0.334 RESID 14 (E): H 9.430 9.430 8.544 0.886 RESID 15 (I): N 119.890 119.890 115.991 3.899 RESID 15 (I): HA 4.250 4.250 4.062 0.188 RESID 15 (I): CA 61.720 61.720 62.195 -0.475 RESID 15 (I): CB 38.520 38.520 38.597 -0.077 RESID 15 (I): H 7.790 7.790 7.536 0.254 N HA C CA CB H RESID 5 (D): -1.672 0.082 ----- -1.327 0.470 -0.260 RESID 6 (P): ----- 0.124 ----- 0.195 0.453 ----- RESID 10 (Y): -1.502 -0.136 ----- -1.062 -0.432 -1.015 RESID 11 (D): 0.079 -0.250 ----- -0.452 -0.467 0.086 RESID 12 (H): -1.480 0.177 ----- -0.295 -1.198 -0.520 RESID 13 (P): ----- 0.057 ----- -0.809 -0.237 ----- RESID 14 (E): 1.681 0.288 ----- -0.963 -0.334 0.886 RESID 15 (I): 3.899 0.188 ----- -0.475 -0.077 0.254 DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 7 Average Difference: 0.224 +/- 2.293 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 9 Average Difference: -0.036 +/- 0.190 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: 0.750 ppm Count: 9 Average Difference: 0.599 +/- 0.479 ppm DATA CS_STAT_INFO CB RMS: 0.830 ppm Count: 9 Average Difference: 0.418 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 7 Average Difference: 0.080 +/- 0.603 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 115.492 -1.222 RESID 4 (S): HA 4.370 4.370 4.428 -0.058 RESID 4 (S): CA 59.200 59.200 59.843 -0.643 RESID 4 (S): CB 62.720 62.720 63.194 -0.474 RESID 4 (S): H 8.450 8.450 8.112 0.338 RESID 5 (D): N 123.380 123.380 122.617 0.763 RESID 5 (D): HA 5.090 5.090 4.989 0.101 RESID 5 (D): CA 50.850 50.850 51.468 -0.618 RESID 5 (D): CB 42.850 42.850 42.053 0.797 RESID 5 (D): H 8.140 8.140 8.146 -0.006 RESID 6 (P): HA 4.380 4.380 4.270 0.110 RESID 6 (P): CA 64.750 64.750 64.492 0.258 RESID 6 (P): CB 32.230 32.230 31.969 0.261 RESID 10 (Y): N 118.850 118.850 120.781 -1.931 RESID 10 (Y): HA 4.270 4.270 4.351 -0.081 RESID 10 (Y): CA 59.590 59.590 61.001 -1.411 RESID 10 (Y): CB 38.440 38.440 39.083 -0.643 RESID 10 (Y): H 7.850 7.850 8.259 -0.409 RESID 11 (D): N 117.820 117.820 117.677 0.143 RESID 11 (D): HA 4.380 4.380 4.480 -0.100 RESID 11 (D): CA 55.110 55.110 56.100 -0.990 RESID 11 (D): CB 41.020 41.020 41.328 -0.308 RESID 11 (D): H 8.200 8.200 7.835 0.365 RESID 12 (H): N 115.620 115.620 115.458 0.162 RESID 12 (H): HA 5.230 5.230 4.967 0.263 RESID 12 (H): CA 53.620 53.620 53.495 0.125 RESID 12 (H): CB 28.740 28.740 29.445 -0.705 RESID 12 (H): H 7.800 7.800 8.334 -0.534 RESID 13 (P): HA 4.440 4.440 4.488 -0.048 RESID 13 (P): CA 64.580 64.580 64.606 -0.026 RESID 13 (P): CB 31.640 31.640 31.861 -0.221 RESID 14 (E): N 120.680 120.680 118.519 2.161 RESID 14 (E): HA 4.360 4.360 4.095 0.266 RESID 14 (E): CA 57.410 57.410 58.254 -0.844 RESID 14 (E): CB 28.690 28.690 28.683 0.007 RESID 14 (E): H 9.430 9.430 8.737 0.693 RESID 15 (I): N 119.890 119.890 116.385 3.505 RESID 15 (I): HA 4.250 4.250 4.101 0.149 RESID 15 (I): CA 61.720 61.720 61.898 -0.178 RESID 15 (I): CB 38.520 38.520 38.386 0.134 RESID 15 (I): H 7.790 7.790 7.650 0.140 N HA C CA CB H RESID 5 (D): 0.763 0.101 ----- -0.618 0.797 -0.006 RESID 6 (P): ----- 0.110 ----- 0.258 0.261 ----- RESID 10 (Y): -1.931 -0.081 ----- -1.411 -0.643 -0.409 RESID 11 (D): 0.143 -0.100 ----- -0.990 -0.308 0.365 RESID 12 (H): 0.162 0.263 ----- 0.125 -0.705 -0.534 RESID 13 (P): ----- -0.048 ----- -0.026 -0.221 ----- RESID 14 (E): 2.161 0.266 ----- -0.844 0.007 0.693 RESID 15 (I): 3.505 0.149 ----- -0.178 0.134 0.140 DATA CS_STAT_INFO N RMS: 1.805 ppm Count: 7 Average Difference: -0.512 +/- 1.870 ppm DATA CS_STAT_INFO HA RMS: 0.151 ppm Count: 9 Average Difference: -0.067 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.714 ppm Count: 9 Average Difference: 0.481 +/- 0.560 ppm DATA CS_STAT_INFO CB RMS: 0.472 ppm Count: 9 Average Difference: 0.128 +/- 0.481 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 7 Average Difference: -0.084 +/- 0.438 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 115.512 -1.242 RESID 4 (S): HA 4.370 4.370 4.431 -0.061 RESID 4 (S): CA 59.200 59.200 59.516 -0.316 RESID 4 (S): CB 62.720 62.720 64.103 -1.383 RESID 4 (S): H 8.450 8.450 8.429 0.021 RESID 5 (D): N 123.380 123.380 123.850 -0.470 RESID 5 (D): HA 5.090 5.090 4.937 0.153 RESID 5 (D): CA 50.850 50.850 51.832 -0.982 RESID 5 (D): CB 42.850 42.850 42.114 0.736 RESID 5 (D): H 8.140 8.140 7.775 0.365 RESID 6 (P): HA 4.380 4.380 4.207 0.173 RESID 6 (P): CA 64.750 64.750 64.275 0.475 RESID 6 (P): CB 32.230 32.230 31.858 0.372 RESID 10 (Y): N 118.850 118.850 120.797 -1.947 RESID 10 (Y): HA 4.270 4.270 4.306 -0.036 RESID 10 (Y): CA 59.590 59.590 60.880 -1.290 RESID 10 (Y): CB 38.440 38.440 38.874 -0.434 RESID 10 (Y): H 7.850 7.850 8.186 -0.336 RESID 11 (D): N 117.820 117.820 117.426 0.394 RESID 11 (D): HA 4.380 4.380 4.476 -0.096 RESID 11 (D): CA 55.110 55.110 56.143 -1.033 RESID 11 (D): CB 41.020 41.020 41.222 -0.202 RESID 11 (D): H 8.200 8.200 7.792 0.408 RESID 12 (H): N 115.620 115.620 115.385 0.235 RESID 12 (H): HA 5.230 5.230 5.307 -0.077 RESID 12 (H): CA 53.620 53.620 53.767 -0.147 RESID 12 (H): CB 28.740 28.740 29.166 -0.426 RESID 12 (H): H 7.800 7.800 8.119 -0.319 RESID 13 (P): HA 4.440 4.440 4.448 -0.008 RESID 13 (P): CA 64.580 64.580 64.672 -0.092 RESID 13 (P): CB 31.640 31.640 31.819 -0.179 RESID 14 (E): N 120.680 120.680 118.811 1.869 RESID 14 (E): HA 4.360 4.360 4.132 0.228 RESID 14 (E): CA 57.410 57.410 57.991 -0.581 RESID 14 (E): CB 28.690 28.690 28.692 -0.001 RESID 14 (E): H 9.430 9.430 8.672 0.758 RESID 15 (I): N 119.890 119.890 116.015 3.875 RESID 15 (I): HA 4.250 4.250 4.130 0.120 RESID 15 (I): CA 61.720 61.720 61.856 -0.136 RESID 15 (I): CB 38.520 38.520 38.463 0.057 RESID 15 (I): H 7.790 7.790 7.695 0.095 N HA C CA CB H RESID 5 (D): -0.470 0.153 ----- -0.982 0.736 0.365 RESID 6 (P): ----- 0.173 ----- 0.475 0.372 ----- RESID 10 (Y): -1.947 -0.036 ----- -1.290 -0.434 -0.336 RESID 11 (D): 0.394 -0.096 ----- -1.033 -0.202 0.408 RESID 12 (H): 0.235 -0.077 ----- -0.147 -0.426 -0.319 RESID 13 (P): ----- -0.008 ----- -0.092 -0.179 ----- RESID 14 (E): 1.869 0.228 ----- -0.581 -0.001 0.758 RESID 15 (I): 3.875 0.120 ----- -0.136 0.057 0.095 DATA CS_STAT_INFO N RMS: 1.862 ppm Count: 7 Average Difference: -0.388 +/- 1.967 ppm DATA CS_STAT_INFO HA RMS: 0.125 ppm Count: 9 Average Difference: -0.044 +/- 0.124 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: 0.700 ppm Count: 9 Average Difference: 0.456 +/- 0.563 ppm DATA CS_STAT_INFO CB RMS: 0.581 ppm Count: 9 Average Difference: 0.162 +/- 0.592 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 7 Average Difference: -0.142 +/- 0.400 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.391 -2.121 RESID 4 (S): HA 4.370 4.370 4.455 -0.085 RESID 4 (S): CA 59.200 59.200 59.979 -0.779 RESID 4 (S): CB 62.720 62.720 63.856 -1.136 RESID 4 (S): H 8.450 8.450 8.459 -0.009 RESID 5 (D): N 123.380 123.380 121.849 1.531 RESID 5 (D): HA 5.090 5.090 5.089 0.001 RESID 5 (D): CA 50.850 50.850 51.027 -0.177 RESID 5 (D): CB 42.850 42.850 43.532 -0.682 RESID 5 (D): H 8.140 8.140 7.702 0.438 RESID 6 (P): HA 4.380 4.380 4.470 -0.090 RESID 6 (P): CA 64.750 64.750 64.683 0.066 RESID 6 (P): CB 32.230 32.230 32.314 -0.084 RESID 10 (Y): N 118.850 118.850 120.894 -2.044 RESID 10 (Y): HA 4.270 4.270 4.234 0.036 RESID 10 (Y): CA 59.590 59.590 61.373 -1.783 RESID 10 (Y): CB 38.440 38.440 39.101 -0.661 RESID 10 (Y): H 7.850 7.850 8.860 -1.010 RESID 11 (D): N 117.820 117.820 117.549 0.271 RESID 11 (D): HA 4.380 4.380 4.383 -0.003 RESID 11 (D): CA 55.110 55.110 56.528 -1.418 RESID 11 (D): CB 41.020 41.020 41.184 -0.164 RESID 11 (D): H 8.200 8.200 7.847 0.353 RESID 12 (H): N 115.620 115.620 115.696 -0.076 RESID 12 (H): HA 5.230 5.230 4.986 0.244 RESID 12 (H): CA 53.620 53.620 52.990 0.630 RESID 12 (H): CB 28.740 28.740 30.109 -1.369 RESID 12 (H): H 7.800 7.800 8.297 -0.497 RESID 13 (P): HA 4.440 4.440 4.532 -0.092 RESID 13 (P): CA 64.580 64.580 64.803 -0.223 RESID 13 (P): CB 31.640 31.640 32.089 -0.449 RESID 14 (E): N 120.680 120.680 118.967 1.713 RESID 14 (E): HA 4.360 4.360 4.036 0.324 RESID 14 (E): CA 57.410 57.410 58.874 -1.464 RESID 14 (E): CB 28.690 28.690 29.043 -0.353 RESID 14 (E): H 9.430 9.430 8.606 0.824 RESID 15 (I): N 119.890 119.890 114.656 5.234 RESID 15 (I): HA 4.250 4.250 4.150 0.100 RESID 15 (I): CA 61.720 61.720 62.332 -0.612 RESID 15 (I): CB 38.520 38.520 38.475 0.045 RESID 15 (I): H 7.790 7.790 7.749 0.041 N HA C CA CB H RESID 5 (D): 1.531 0.001 ----- -0.177 -0.682 0.438 RESID 6 (P): ----- -0.090 ----- 0.066 -0.084 ----- RESID 10 (Y): -2.044 0.036 ----- -1.783 -0.661 -1.010 RESID 11 (D): 0.271 -0.003 ----- -1.418 -0.164 0.353 RESID 12 (H): -0.076 0.244 ----- 0.630 -1.369 -0.497 RESID 13 (P): ----- -0.092 ----- -0.223 -0.449 ----- RESID 14 (E): 1.713 0.324 ----- -1.464 -0.353 0.824 RESID 15 (I): 5.234 0.100 ----- -0.612 0.045 0.041 DATA CS_STAT_INFO N RMS: 2.433 ppm Count: 7 Average Difference: -0.644 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.149 ppm Count: 9 Average Difference: -0.048 +/- 0.149 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: 0.989 ppm Count: 9 Average Difference: 0.640 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 0.701 ppm Count: 9 Average Difference: 0.539 +/- 0.476 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 7 Average Difference: -0.020 +/- 0.614 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.742 -2.472 RESID 4 (S): HA 4.370 4.370 4.407 -0.037 RESID 4 (S): CA 59.200 59.200 60.016 -0.816 RESID 4 (S): CB 62.720 62.720 63.050 -0.330 RESID 4 (S): H 8.450 8.450 8.245 0.205 RESID 5 (D): N 123.380 123.380 121.988 1.392 RESID 5 (D): HA 5.090 5.090 5.068 0.022 RESID 5 (D): CA 50.850 50.850 52.136 -1.286 RESID 5 (D): CB 42.850 42.850 42.076 0.774 RESID 5 (D): H 8.140 8.140 7.636 0.504 RESID 6 (P): HA 4.380 4.380 4.403 -0.023 RESID 6 (P): CA 64.750 64.750 64.812 -0.062 RESID 6 (P): CB 32.230 32.230 32.080 0.150 RESID 10 (Y): N 118.850 118.850 120.176 -1.326 RESID 10 (Y): HA 4.270 4.270 4.432 -0.162 RESID 10 (Y): CA 59.590 59.590 60.753 -1.163 RESID 10 (Y): CB 38.440 38.440 39.160 -0.720 RESID 10 (Y): H 7.850 7.850 8.773 -0.923 RESID 11 (D): N 117.820 117.820 119.441 -1.621 RESID 11 (D): HA 4.380 4.380 4.430 -0.050 RESID 11 (D): CA 55.110 55.110 56.147 -1.037 RESID 11 (D): CB 41.020 41.020 41.182 -0.162 RESID 11 (D): H 8.200 8.200 7.839 0.361 RESID 12 (H): N 115.620 115.620 117.085 -1.465 RESID 12 (H): HA 5.230 5.230 5.093 0.137 RESID 12 (H): CA 53.620 53.620 53.300 0.320 RESID 12 (H): CB 28.740 28.740 29.593 -0.853 RESID 12 (H): H 7.800 7.800 8.314 -0.514 RESID 13 (P): HA 4.440 4.440 4.475 -0.035 RESID 13 (P): CA 64.580 64.580 64.224 0.356 RESID 13 (P): CB 31.640 31.640 31.977 -0.337 RESID 14 (E): N 120.680 120.680 117.573 3.107 RESID 14 (E): HA 4.360 4.360 4.143 0.217 RESID 14 (E): CA 57.410 57.410 57.909 -0.499 RESID 14 (E): CB 28.690 28.690 28.708 -0.018 RESID 14 (E): H 9.430 9.430 8.433 0.997 RESID 15 (I): N 119.890 119.890 116.830 3.060 RESID 15 (I): HA 4.250 4.250 4.164 0.086 RESID 15 (I): CA 61.720 61.720 62.223 -0.503 RESID 15 (I): CB 38.520 38.520 38.379 0.141 RESID 15 (I): H 7.790 7.790 7.772 0.018 N HA C CA CB H RESID 5 (D): 1.392 0.022 ----- -1.286 0.774 0.504 RESID 6 (P): ----- -0.023 ----- -0.062 0.150 ----- RESID 10 (Y): -1.326 -0.162 ----- -1.163 -0.720 -0.923 RESID 11 (D): -1.621 -0.050 ----- -1.037 -0.162 0.361 RESID 12 (H): -1.465 0.137 ----- 0.320 -0.853 -0.514 RESID 13 (P): ----- -0.035 ----- 0.356 -0.337 ----- RESID 14 (E): 3.107 0.217 ----- -0.499 -0.018 0.997 RESID 15 (I): 3.060 0.086 ----- -0.503 0.141 0.018 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 7 Average Difference: -0.096 +/- 2.364 ppm DATA CS_STAT_INFO HA RMS: 0.108 ppm Count: 9 Average Difference: -0.017 +/- 0.113 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: 0.781 ppm Count: 9 Average Difference: 0.521 +/- 0.616 ppm DATA CS_STAT_INFO CB RMS: 0.487 ppm Count: 9 Average Difference: 0.150 +/- 0.492 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 7 Average Difference: -0.092 +/- 0.642 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.014 -1.744 RESID 4 (S): HA 4.370 4.370 4.518 -0.148 RESID 4 (S): CA 59.200 59.200 59.943 -0.743 RESID 4 (S): CB 62.720 62.720 64.075 -1.355 RESID 4 (S): H 8.450 8.450 8.496 -0.046 RESID 5 (D): N 123.380 123.380 122.275 1.105 RESID 5 (D): HA 5.090 5.090 5.121 -0.031 RESID 5 (D): CA 50.850 50.850 51.462 -0.612 RESID 5 (D): CB 42.850 42.850 43.199 -0.349 RESID 5 (D): H 8.140 8.140 7.628 0.512 RESID 6 (P): HA 4.380 4.380 4.430 -0.050 RESID 6 (P): CA 64.750 64.750 64.804 -0.054 RESID 6 (P): CB 32.230 32.230 32.031 0.200 RESID 10 (Y): N 118.850 118.850 120.274 -1.424 RESID 10 (Y): HA 4.270 4.270 4.429 -0.159 RESID 10 (Y): CA 59.590 59.590 60.555 -0.965 RESID 10 (Y): CB 38.440 38.440 39.030 -0.590 RESID 10 (Y): H 7.850 7.850 8.985 -1.135 RESID 11 (D): N 117.820 117.820 119.059 -1.239 RESID 11 (D): HA 4.380 4.380 4.590 -0.210 RESID 11 (D): CA 55.110 55.110 54.943 0.167 RESID 11 (D): CB 41.020 41.020 41.544 -0.524 RESID 11 (D): H 8.200 8.200 7.861 0.339 RESID 12 (H): N 115.620 115.620 117.520 -1.900 RESID 12 (H): HA 5.230 5.230 5.266 -0.036 RESID 12 (H): CA 53.620 53.620 53.568 0.052 RESID 12 (H): CB 28.740 28.740 28.823 -0.083 RESID 12 (H): H 7.800 7.800 8.441 -0.641 RESID 13 (P): HA 4.440 4.440 4.275 0.165 RESID 13 (P): CA 64.580 64.580 64.916 -0.336 RESID 13 (P): CB 31.640 31.640 31.649 -0.009 RESID 14 (E): N 120.680 120.680 117.918 2.762 RESID 14 (E): HA 4.360 4.360 4.119 0.241 RESID 14 (E): CA 57.410 57.410 58.087 -0.677 RESID 14 (E): CB 28.690 28.690 28.979 -0.289 RESID 14 (E): H 9.430 9.430 8.700 0.730 RESID 15 (I): N 119.890 119.890 115.502 4.388 RESID 15 (I): HA 4.250 4.250 4.208 0.042 RESID 15 (I): CA 61.720 61.720 61.754 -0.034 RESID 15 (I): CB 38.520 38.520 39.232 -0.712 RESID 15 (I): H 7.790 7.790 7.678 0.112 N HA C CA CB H RESID 5 (D): 1.105 -0.031 ----- -0.612 -0.349 0.512 RESID 6 (P): ----- -0.050 ----- -0.054 0.200 ----- RESID 10 (Y): -1.424 -0.159 ----- -0.965 -0.590 -1.135 RESID 11 (D): -1.239 -0.210 ----- 0.167 -0.524 0.339 RESID 12 (H): -1.900 -0.036 ----- 0.052 -0.083 -0.641 RESID 13 (P): ----- 0.165 ----- -0.336 -0.009 ----- RESID 14 (E): 2.762 0.241 ----- -0.677 -0.289 0.730 RESID 15 (I): 4.388 0.042 ----- -0.034 -0.712 0.112 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 7 Average Difference: -0.278 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 9 Average Difference: 0.021 +/- 0.150 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: 0.523 ppm Count: 9 Average Difference: 0.356 +/- 0.407 ppm DATA CS_STAT_INFO CB RMS: 0.598 ppm Count: 9 Average Difference: 0.412 +/- 0.459 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 7 Average Difference: 0.018 +/- 0.661 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.576 -2.306 RESID 4 (S): HA 4.370 4.370 4.458 -0.088 RESID 4 (S): CA 59.200 59.200 59.828 -0.628 RESID 4 (S): CB 62.720 62.720 63.451 -0.731 RESID 4 (S): H 8.450 8.450 8.148 0.302 RESID 5 (D): N 123.380 123.380 121.177 2.203 RESID 5 (D): HA 5.090 5.090 5.051 0.039 RESID 5 (D): CA 50.850 50.850 51.041 -0.191 RESID 5 (D): CB 42.850 42.850 43.023 -0.173 RESID 5 (D): H 8.140 8.140 7.679 0.461 RESID 6 (P): HA 4.380 4.380 4.388 -0.008 RESID 6 (P): CA 64.750 64.750 63.674 1.076 RESID 6 (P): CB 32.230 32.230 31.907 0.323 RESID 10 (Y): N 118.850 118.850 119.650 -0.800 RESID 10 (Y): HA 4.270 4.270 4.436 -0.166 RESID 10 (Y): CA 59.590 59.590 59.842 -0.251 RESID 10 (Y): CB 38.440 38.440 38.834 -0.394 RESID 10 (Y): H 7.850 7.850 8.359 -0.509 RESID 11 (D): N 117.820 117.820 116.579 1.241 RESID 11 (D): HA 4.380 4.380 4.715 -0.335 RESID 11 (D): CA 55.110 55.110 54.435 0.675 RESID 11 (D): CB 41.020 41.020 41.751 -0.730 RESID 11 (D): H 8.200 8.200 8.570 -0.370 RESID 12 (H): N 115.620 115.620 118.462 -2.842 RESID 12 (H): HA 5.230 5.230 5.029 0.201 RESID 12 (H): CA 53.620 53.620 53.537 0.083 RESID 12 (H): CB 28.740 28.740 29.983 -1.243 RESID 12 (H): H 7.800 7.800 8.295 -0.495 RESID 13 (P): HA 4.440 4.440 4.311 0.129 RESID 13 (P): CA 64.580 64.580 65.215 -0.635 RESID 13 (P): CB 31.640 31.640 31.945 -0.305 RESID 14 (E): N 120.680 120.680 118.886 1.794 RESID 14 (E): HA 4.360 4.360 4.055 0.305 RESID 14 (E): CA 57.410 57.410 58.786 -1.376 RESID 14 (E): CB 28.690 28.690 29.236 -0.546 RESID 14 (E): H 9.430 9.430 8.544 0.886 RESID 15 (I): N 119.890 119.890 115.378 4.512 RESID 15 (I): HA 4.250 4.250 4.121 0.129 RESID 15 (I): CA 61.720 61.720 62.481 -0.761 RESID 15 (I): CB 38.520 38.520 38.503 0.017 RESID 15 (I): H 7.790 7.790 7.917 -0.127 N HA C CA CB H RESID 5 (D): 2.203 0.039 ----- -0.191 -0.173 0.461 RESID 6 (P): ----- -0.008 ----- 1.076 0.323 ----- RESID 10 (Y): -0.800 -0.166 ----- -0.251 -0.394 -0.509 RESID 11 (D): 1.241 -0.335 ----- 0.675 -0.730 -0.370 RESID 12 (H): -2.842 0.201 ----- 0.083 -1.243 -0.495 RESID 13 (P): ----- 0.129 ----- -0.635 -0.305 ----- RESID 14 (E): 1.794 0.305 ----- -1.376 -0.546 0.886 RESID 15 (I): 4.512 0.129 ----- -0.761 0.017 -0.127 DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 7 Average Difference: -0.543 +/- 2.644 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 9 Average Difference: -0.023 +/- 0.197 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: 0.745 ppm Count: 9 Average Difference: 0.223 +/- 0.753 ppm DATA CS_STAT_INFO CB RMS: 0.605 ppm Count: 9 Average Difference: 0.420 +/- 0.461 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 7 Average Difference: -0.021 +/- 0.539 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.237 -1.967 RESID 4 (S): HA 4.370 4.370 4.458 -0.088 RESID 4 (S): CA 59.200 59.200 59.944 -0.744 RESID 4 (S): CB 62.720 62.720 64.103 -1.383 RESID 4 (S): H 8.450 8.450 8.357 0.093 RESID 5 (D): N 123.380 123.380 123.207 0.173 RESID 5 (D): HA 5.090 5.090 5.046 0.044 RESID 5 (D): CA 50.850 50.850 50.986 -0.137 RESID 5 (D): CB 42.850 42.850 42.463 0.387 RESID 5 (D): H 8.140 8.140 7.634 0.506 RESID 6 (P): HA 4.380 4.380 4.446 -0.066 RESID 6 (P): CA 64.750 64.750 64.416 0.334 RESID 6 (P): CB 32.230 32.230 32.044 0.186 RESID 10 (Y): N 118.850 118.850 119.848 -0.998 RESID 10 (Y): HA 4.270 4.270 4.473 -0.203 RESID 10 (Y): CA 59.590 59.590 60.129 -0.539 RESID 10 (Y): CB 38.440 38.440 39.263 -0.823 RESID 10 (Y): H 7.850 7.850 8.092 -0.242 RESID 11 (D): N 117.820 117.820 119.806 -1.986 RESID 11 (D): HA 4.380 4.380 4.502 -0.122 RESID 11 (D): CA 55.110 55.110 55.631 -0.521 RESID 11 (D): CB 41.020 41.020 41.264 -0.244 RESID 11 (D): H 8.200 8.200 7.799 0.401 RESID 12 (H): N 115.620 115.620 116.426 -0.806 RESID 12 (H): HA 5.230 5.230 5.089 0.141 RESID 12 (H): CA 53.620 53.620 53.911 -0.291 RESID 12 (H): CB 28.740 28.740 29.270 -0.530 RESID 12 (H): H 7.800 7.800 8.275 -0.475 RESID 13 (P): HA 4.440 4.440 4.174 0.266 RESID 13 (P): CA 64.580 64.580 65.211 -0.631 RESID 13 (P): CB 31.640 31.640 31.690 -0.050 RESID 14 (E): N 120.680 120.680 116.968 3.712 RESID 14 (E): HA 4.360 4.360 4.125 0.235 RESID 14 (E): CA 57.410 57.410 58.041 -0.631 RESID 14 (E): CB 28.690 28.690 29.013 -0.323 RESID 14 (E): H 9.430 9.430 8.715 0.715 RESID 15 (I): N 119.890 119.890 115.081 4.809 RESID 15 (I): HA 4.250 4.250 4.242 0.008 RESID 15 (I): CA 61.720 61.720 61.872 -0.152 RESID 15 (I): CB 38.520 38.520 39.693 -1.173 RESID 15 (I): H 7.790 7.790 8.188 -0.398 N HA C CA CB H RESID 5 (D): 0.173 0.044 ----- -0.137 0.387 0.506 RESID 6 (P): ----- -0.066 ----- 0.334 0.186 ----- RESID 10 (Y): -0.998 -0.203 ----- -0.539 -0.823 -0.242 RESID 11 (D): -1.986 -0.122 ----- -0.521 -0.244 0.401 RESID 12 (H): -0.806 0.141 ----- -0.291 -0.530 -0.475 RESID 13 (P): ----- 0.266 ----- -0.631 -0.050 ----- RESID 14 (E): 3.712 0.235 ----- -0.631 -0.323 0.715 RESID 15 (I): 4.809 0.008 ----- -0.152 -1.173 -0.398 DATA CS_STAT_INFO N RMS: 2.574 ppm Count: 7 Average Difference: -0.420 +/- 2.744 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 9 Average Difference: -0.024 +/- 0.162 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: 0.489 ppm Count: 9 Average Difference: 0.368 +/- 0.341 ppm DATA CS_STAT_INFO CB RMS: 0.715 ppm Count: 9 Average Difference: 0.439 +/- 0.598 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 7 Average Difference: -0.086 +/- 0.470 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 115.420 -1.150 RESID 4 (S): HA 4.370 4.370 4.482 -0.112 RESID 4 (S): CA 59.200 59.200 59.218 -0.018 RESID 4 (S): CB 62.720 62.720 63.290 -0.570 RESID 4 (S): H 8.450 8.450 8.077 0.373 RESID 5 (D): N 123.380 123.380 122.533 0.847 RESID 5 (D): HA 5.090 5.090 5.020 0.070 RESID 5 (D): CA 50.850 50.850 51.563 -0.713 RESID 5 (D): CB 42.850 42.850 41.623 1.228 RESID 5 (D): H 8.140 8.140 8.099 0.041 RESID 6 (P): HA 4.380 4.380 4.288 0.092 RESID 6 (P): CA 64.750 64.750 64.942 -0.192 RESID 6 (P): CB 32.230 32.230 31.872 0.358 RESID 10 (Y): N 118.850 118.850 120.473 -1.623 RESID 10 (Y): HA 4.270 4.270 4.400 -0.130 RESID 10 (Y): CA 59.590 59.590 60.901 -1.311 RESID 10 (Y): CB 38.440 38.440 38.991 -0.551 RESID 10 (Y): H 7.850 7.850 9.036 -1.186 RESID 11 (D): N 117.820 117.820 117.364 0.456 RESID 11 (D): HA 4.380 4.380 4.656 -0.276 RESID 11 (D): CA 55.110 55.110 55.784 -0.674 RESID 11 (D): CB 41.020 41.020 41.551 -0.531 RESID 11 (D): H 8.200 8.200 8.148 0.052 RESID 12 (H): N 115.620 115.620 117.184 -1.564 RESID 12 (H): HA 5.230 5.230 5.036 0.194 RESID 12 (H): CA 53.620 53.620 53.679 -0.060 RESID 12 (H): CB 28.740 28.740 29.454 -0.714 RESID 12 (H): H 7.800 7.800 8.379 -0.579 RESID 13 (P): HA 4.440 4.440 4.348 0.092 RESID 13 (P): CA 64.580 64.580 65.032 -0.452 RESID 13 (P): CB 31.640 31.640 31.692 -0.052 RESID 14 (E): N 120.680 120.680 118.417 2.263 RESID 14 (E): HA 4.360 4.360 4.111 0.249 RESID 14 (E): CA 57.410 57.410 58.219 -0.809 RESID 14 (E): CB 28.690 28.690 29.618 -0.928 RESID 14 (E): H 9.430 9.430 8.512 0.918 RESID 15 (I): N 119.890 119.890 115.959 3.931 RESID 15 (I): HA 4.250 4.250 4.093 0.157 RESID 15 (I): CA 61.720 61.720 62.269 -0.549 RESID 15 (I): CB 38.520 38.520 38.683 -0.163 RESID 15 (I): H 7.790 7.790 7.787 0.003 N HA C CA CB H RESID 5 (D): 0.847 0.070 ----- -0.713 1.228 0.041 RESID 6 (P): ----- 0.092 ----- -0.192 0.358 ----- RESID 10 (Y): -1.623 -0.130 ----- -1.311 -0.551 -1.186 RESID 11 (D): 0.456 -0.276 ----- -0.674 -0.531 0.052 RESID 12 (H): -1.564 0.194 ----- -0.060 -0.714 -0.579 RESID 13 (P): ----- 0.092 ----- -0.452 -0.052 ----- RESID 14 (E): 2.263 0.249 ----- -0.809 -0.928 0.918 RESID 15 (I): 3.931 0.157 ----- -0.549 -0.163 0.003 DATA CS_STAT_INFO N RMS: 1.996 ppm Count: 7 Average Difference: -0.451 +/- 2.101 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 9 Average Difference: -0.037 +/- 0.173 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: 0.657 ppm Count: 9 Average Difference: 0.531 +/- 0.410 ppm DATA CS_STAT_INFO CB RMS: 0.662 ppm Count: 9 Average Difference: 0.214 +/- 0.665 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 7 Average Difference: 0.054 +/- 0.672 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.365 -2.095 RESID 4 (S): HA 4.370 4.370 4.594 -0.224 RESID 4 (S): CA 59.200 59.200 58.921 0.279 RESID 4 (S): CB 62.720 62.720 63.872 -1.152 RESID 4 (S): H 8.450 8.450 8.066 0.384 RESID 5 (D): N 123.380 123.380 122.148 1.232 RESID 5 (D): HA 5.090 5.090 5.109 -0.019 RESID 5 (D): CA 50.850 50.850 52.151 -1.301 RESID 5 (D): CB 42.850 42.850 43.764 -0.914 RESID 5 (D): H 8.140 8.140 8.927 -0.787 RESID 6 (P): HA 4.380 4.380 4.535 -0.155 RESID 6 (P): CA 64.750 64.750 64.426 0.324 RESID 6 (P): CB 32.230 32.230 31.790 0.440 RESID 10 (Y): N 118.850 118.850 119.830 -0.980 RESID 10 (Y): HA 4.270 4.270 4.422 -0.152 RESID 10 (Y): CA 59.590 59.590 60.623 -1.033 RESID 10 (Y): CB 38.440 38.440 39.238 -0.798 RESID 10 (Y): H 7.850 7.850 8.151 -0.301 RESID 11 (D): N 117.820 117.820 118.646 -0.826 RESID 11 (D): HA 4.380 4.380 4.515 -0.135 RESID 11 (D): CA 55.110 55.110 55.591 -0.481 RESID 11 (D): CB 41.020 41.020 41.220 -0.200 RESID 11 (D): H 8.200 8.200 7.882 0.318 RESID 12 (H): N 115.620 115.620 116.565 -0.945 RESID 12 (H): HA 5.230 5.230 4.969 0.261 RESID 12 (H): CA 53.620 53.620 53.670 -0.050 RESID 12 (H): CB 28.740 28.740 29.994 -1.254 RESID 12 (H): H 7.800 7.800 8.167 -0.367 RESID 13 (P): HA 4.440 4.440 4.369 0.071 RESID 13 (P): CA 64.580 64.580 64.763 -0.183 RESID 13 (P): CB 31.640 31.640 31.768 -0.128 RESID 14 (E): N 120.680 120.680 117.717 2.963 RESID 14 (E): HA 4.360 4.360 4.113 0.247 RESID 14 (E): CA 57.410 57.410 58.432 -1.022 RESID 14 (E): CB 28.690 28.690 29.210 -0.520 RESID 14 (E): H 9.430 9.430 8.782 0.648 RESID 15 (I): N 119.890 119.890 115.302 4.588 RESID 15 (I): HA 4.250 4.250 4.206 0.044 RESID 15 (I): CA 61.720 61.720 61.706 0.014 RESID 15 (I): CB 38.520 38.520 39.346 -0.826 RESID 15 (I): H 7.790 7.790 7.494 0.296 N HA C CA CB H RESID 5 (D): 1.232 -0.019 ----- -1.301 -0.914 -0.787 RESID 6 (P): ----- -0.155 ----- 0.324 0.440 ----- RESID 10 (Y): -0.980 -0.152 ----- -1.033 -0.798 -0.301 RESID 11 (D): -0.826 -0.135 ----- -0.481 -0.200 0.318 RESID 12 (H): -0.945 0.261 ----- -0.050 -1.254 -0.367 RESID 13 (P): ----- 0.071 ----- -0.183 -0.128 ----- RESID 14 (E): 2.963 0.247 ----- -1.022 -0.520 0.648 RESID 15 (I): 4.588 0.044 ----- 0.014 -0.826 0.296 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 7 Average Difference: -0.562 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 9 Average Difference: 0.007 +/- 0.177 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: 0.688 ppm Count: 9 Average Difference: 0.384 +/- 0.605 ppm DATA CS_STAT_INFO CB RMS: 0.787 ppm Count: 9 Average Difference: 0.594 +/- 0.547 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 7 Average Difference: -0.027 +/- 0.516 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.334 -2.064 RESID 4 (S): HA 4.370 4.370 4.518 -0.148 RESID 4 (S): CA 59.200 59.200 59.794 -0.594 RESID 4 (S): CB 62.720 62.720 64.212 -1.492 RESID 4 (S): H 8.450 8.450 8.272 0.178 RESID 5 (D): N 123.380 123.380 123.518 -0.138 RESID 5 (D): HA 5.090 5.090 5.042 0.048 RESID 5 (D): CA 50.850 50.850 51.614 -0.763 RESID 5 (D): CB 42.850 42.850 41.952 0.898 RESID 5 (D): H 8.140 8.140 7.649 0.491 RESID 6 (P): HA 4.380 4.380 4.117 0.263 RESID 6 (P): CA 64.750 64.750 64.837 -0.087 RESID 6 (P): CB 32.230 32.230 31.674 0.556 RESID 10 (Y): N 118.850 118.850 120.365 -1.515 RESID 10 (Y): HA 4.270 4.270 4.484 -0.214 RESID 10 (Y): CA 59.590 59.590 59.925 -0.334 RESID 10 (Y): CB 38.440 38.440 39.041 -0.602 RESID 10 (Y): H 7.850 7.850 8.835 -0.985 RESID 11 (D): N 117.820 117.820 119.595 -1.775 RESID 11 (D): HA 4.380 4.380 4.507 -0.127 RESID 11 (D): CA 55.110 55.110 55.690 -0.580 RESID 11 (D): CB 41.020 41.020 41.376 -0.356 RESID 11 (D): H 8.200 8.200 8.057 0.143 RESID 12 (H): N 115.620 115.620 117.553 -1.933 RESID 12 (H): HA 5.230 5.230 5.026 0.204 RESID 12 (H): CA 53.620 53.620 53.549 0.071 RESID 12 (H): CB 28.740 28.740 29.669 -0.929 RESID 12 (H): H 7.800 7.800 8.457 -0.657 RESID 13 (P): HA 4.440 4.440 4.433 0.007 RESID 13 (P): CA 64.580 64.580 64.881 -0.301 RESID 13 (P): CB 31.640 31.640 31.578 0.061 RESID 14 (E): N 120.680 120.680 117.727 2.953 RESID 14 (E): HA 4.360 4.360 4.101 0.259 RESID 14 (E): CA 57.410 57.410 58.467 -1.057 RESID 14 (E): CB 28.690 28.690 29.297 -0.607 RESID 14 (E): H 9.430 9.430 8.732 0.698 RESID 15 (I): N 119.890 119.890 115.162 4.728 RESID 15 (I): HA 4.250 4.250 4.154 0.096 RESID 15 (I): CA 61.720 61.720 62.043 -0.323 RESID 15 (I): CB 38.520 38.520 39.055 -0.535 RESID 15 (I): H 7.790 7.790 7.735 0.055 N HA C CA CB H RESID 5 (D): -0.138 0.048 ----- -0.763 0.898 0.491 RESID 6 (P): ----- 0.263 ----- -0.087 0.556 ----- RESID 10 (Y): -1.515 -0.214 ----- -0.334 -0.602 -0.985 RESID 11 (D): -1.775 -0.127 ----- -0.580 -0.356 0.143 RESID 12 (H): -1.933 0.204 ----- 0.071 -0.929 -0.657 RESID 13 (P): ----- 0.007 ----- -0.301 0.061 ----- RESID 14 (E): 2.953 0.259 ----- -1.057 -0.607 0.698 RESID 15 (I): 4.728 0.096 ----- -0.323 -0.535 0.055 DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 7 Average Difference: -0.037 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 9 Average Difference: -0.043 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.549 ppm Count: 9 Average Difference: 0.441 +/- 0.346 ppm DATA CS_STAT_INFO CB RMS: 0.771 ppm Count: 9 Average Difference: 0.334 +/- 0.737 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 7 Average Difference: 0.011 +/- 0.603 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.071 -1.801 RESID 4 (S): HA 4.370 4.370 4.505 -0.135 RESID 4 (S): CA 59.200 59.200 59.874 -0.674 RESID 4 (S): CB 62.720 62.720 63.996 -1.276 RESID 4 (S): H 8.450 8.450 8.110 0.340 RESID 5 (D): N 123.380 123.380 122.907 0.473 RESID 5 (D): HA 5.090 5.090 5.083 0.007 RESID 5 (D): CA 50.850 50.850 51.368 -0.518 RESID 5 (D): CB 42.850 42.850 42.684 0.166 RESID 5 (D): H 8.140 8.140 7.555 0.585 RESID 6 (P): HA 4.380 4.380 4.371 0.009 RESID 6 (P): CA 64.750 64.750 64.730 0.020 RESID 6 (P): CB 32.230 32.230 32.014 0.216 RESID 10 (Y): N 118.850 118.850 120.140 -1.290 RESID 10 (Y): HA 4.270 4.270 4.438 -0.168 RESID 10 (Y): CA 59.590 59.590 60.550 -0.960 RESID 10 (Y): CB 38.440 38.440 39.014 -0.574 RESID 10 (Y): H 7.850 7.850 8.855 -1.005 RESID 11 (D): N 117.820 117.820 118.312 -0.492 RESID 11 (D): HA 4.380 4.380 4.603 -0.223 RESID 11 (D): CA 55.110 55.110 55.608 -0.498 RESID 11 (D): CB 41.020 41.020 41.381 -0.361 RESID 11 (D): H 8.200 8.200 8.002 0.198 RESID 12 (H): N 115.620 115.620 117.346 -1.726 RESID 12 (H): HA 5.230 5.230 5.046 0.184 RESID 12 (H): CA 53.620 53.620 53.534 0.086 RESID 12 (H): CB 28.740 28.740 29.915 -1.175 RESID 12 (H): H 7.800 7.800 8.320 -0.520 RESID 13 (P): HA 4.440 4.440 4.342 0.098 RESID 13 (P): CA 64.580 64.580 64.957 -0.377 RESID 13 (P): CB 31.640 31.640 31.878 -0.238 RESID 14 (E): N 120.680 120.680 118.747 1.933 RESID 14 (E): HA 4.360 4.360 4.117 0.243 RESID 14 (E): CA 57.410 57.410 58.101 -0.691 RESID 14 (E): CB 28.690 28.690 29.440 -0.750 RESID 14 (E): H 9.430 9.430 8.565 0.865 RESID 15 (I): N 119.890 119.890 116.332 3.558 RESID 15 (I): HA 4.250 4.250 4.130 0.120 RESID 15 (I): CA 61.720 61.720 62.177 -0.457 RESID 15 (I): CB 38.520 38.520 38.785 -0.265 RESID 15 (I): H 7.790 7.790 7.590 0.200 N HA C CA CB H RESID 5 (D): 0.473 0.007 ----- -0.518 0.166 0.585 RESID 6 (P): ----- 0.009 ----- 0.020 0.216 ----- RESID 10 (Y): -1.290 -0.168 ----- -0.960 -0.574 -1.005 RESID 11 (D): -0.492 -0.223 ----- -0.498 -0.361 0.198 RESID 12 (H): -1.726 0.184 ----- 0.086 -1.175 -0.520 RESID 13 (P): ----- 0.098 ----- -0.377 -0.238 ----- RESID 14 (E): 1.933 0.243 ----- -0.691 -0.750 0.865 RESID 15 (I): 3.558 0.120 ----- -0.457 -0.265 0.200 DATA CS_STAT_INFO N RMS: 1.880 ppm Count: 7 Average Difference: -0.094 +/- 2.028 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 9 Average Difference: -0.015 +/- 0.162 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: 0.551 ppm Count: 9 Average Difference: 0.452 +/- 0.333 ppm DATA CS_STAT_INFO CB RMS: 0.686 ppm Count: 9 Average Difference: 0.473 +/- 0.526 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 7 Average Difference: -0.095 +/- 0.646 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.327 -2.057 RESID 4 (S): HA 4.370 4.370 4.590 -0.220 RESID 4 (S): CA 59.200 59.200 58.545 0.655 RESID 4 (S): CB 62.720 62.720 63.835 -1.115 RESID 4 (S): H 8.450 8.450 8.597 -0.147 RESID 5 (D): N 123.380 123.380 122.933 0.447 RESID 5 (D): HA 5.090 5.090 5.095 -0.005 RESID 5 (D): CA 50.850 50.850 51.544 -0.694 RESID 5 (D): CB 42.850 42.850 43.312 -0.462 RESID 5 (D): H 8.140 8.140 8.605 -0.465 RESID 6 (P): HA 4.380 4.380 4.271 0.109 RESID 6 (P): CA 64.750 64.750 64.389 0.361 RESID 6 (P): CB 32.230 32.230 31.813 0.417 RESID 10 (Y): N 118.850 118.850 120.074 -1.224 RESID 10 (Y): HA 4.270 4.270 4.394 -0.124 RESID 10 (Y): CA 59.590 59.590 60.447 -0.856 RESID 10 (Y): CB 38.440 38.440 38.846 -0.406 RESID 10 (Y): H 7.850 7.850 8.312 -0.462 RESID 11 (D): N 117.820 117.820 118.673 -0.853 RESID 11 (D): HA 4.380 4.380 4.609 -0.229 RESID 11 (D): CA 55.110 55.110 55.350 -0.240 RESID 11 (D): CB 41.020 41.020 41.512 -0.492 RESID 11 (D): H 8.200 8.200 8.144 0.056 RESID 12 (H): N 115.620 115.620 117.933 -2.313 RESID 12 (H): HA 5.230 5.230 5.307 -0.077 RESID 12 (H): CA 53.620 53.620 53.934 -0.314 RESID 12 (H): CB 28.740 28.740 29.772 -1.032 RESID 12 (H): H 7.800 7.800 8.372 -0.572 RESID 13 (P): HA 4.440 4.440 4.432 0.008 RESID 13 (P): CA 64.580 64.580 63.759 0.821 RESID 13 (P): CB 31.640 31.640 32.179 -0.539 RESID 14 (E): N 120.680 120.680 116.799 3.881 RESID 14 (E): HA 4.360 4.360 4.183 0.177 RESID 14 (E): CA 57.410 57.410 57.018 0.392 RESID 14 (E): CB 28.690 28.690 29.217 -0.527 RESID 14 (E): H 9.430 9.430 8.457 0.973 RESID 15 (I): N 119.890 119.890 118.560 1.330 RESID 15 (I): HA 4.250 4.250 4.098 0.152 RESID 15 (I): CA 61.720 61.720 61.757 -0.037 RESID 15 (I): CB 38.520 38.520 38.060 0.460 RESID 15 (I): H 7.790 7.790 7.573 0.217 N HA C CA CB H RESID 5 (D): 0.447 -0.005 ----- -0.694 -0.462 -0.465 RESID 6 (P): ----- 0.109 ----- 0.361 0.417 ----- RESID 10 (Y): -1.224 -0.124 ----- -0.856 -0.406 -0.462 RESID 11 (D): -0.853 -0.229 ----- -0.240 -0.492 0.056 RESID 12 (H): -2.313 -0.077 ----- -0.314 -1.032 -0.572 RESID 13 (P): ----- 0.008 ----- 0.821 -0.539 ----- RESID 14 (E): 3.881 0.177 ----- 0.392 -0.527 0.973 RESID 15 (I): 1.330 0.152 ----- -0.037 0.460 0.217 DATA CS_STAT_INFO N RMS: 2.030 ppm Count: 7 Average Difference: 0.113 +/- 2.189 ppm DATA CS_STAT_INFO HA RMS: 0.145 ppm Count: 9 Average Difference: 0.023 +/- 0.151 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: 0.554 ppm Count: 9 Average Difference: -0.010 +/- 0.587 ppm DATA CS_STAT_INFO CB RMS: 0.657 ppm Count: 9 Average Difference: 0.411 +/- 0.544 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 7 Average Difference: 0.057 +/- 0.540 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 115.740 -1.470 RESID 4 (S): HA 4.370 4.370 4.533 -0.163 RESID 4 (S): CA 59.200 59.200 59.466 -0.266 RESID 4 (S): CB 62.720 62.720 64.227 -1.507 RESID 4 (S): H 8.450 8.450 8.412 0.038 RESID 5 (D): N 123.380 123.380 123.639 -0.259 RESID 5 (D): HA 5.090 5.090 5.024 0.066 RESID 5 (D): CA 50.850 50.850 51.267 -0.417 RESID 5 (D): CB 42.850 42.850 42.869 -0.019 RESID 5 (D): H 8.140 8.140 7.579 0.561 RESID 6 (P): HA 4.380 4.380 4.397 -0.017 RESID 6 (P): CA 64.750 64.750 64.048 0.702 RESID 6 (P): CB 32.230 32.230 31.912 0.318 RESID 10 (Y): N 118.850 118.850 120.229 -1.379 RESID 10 (Y): HA 4.270 4.270 4.324 -0.054 RESID 10 (Y): CA 59.590 59.590 60.722 -1.132 RESID 10 (Y): CB 38.440 38.440 38.716 -0.276 RESID 10 (Y): H 7.850 7.850 8.307 -0.457 RESID 11 (D): N 117.820 117.820 117.955 -0.135 RESID 11 (D): HA 4.380 4.380 4.488 -0.108 RESID 11 (D): CA 55.110 55.110 56.434 -1.324 RESID 11 (D): CB 41.020 41.020 41.138 -0.118 RESID 11 (D): H 8.200 8.200 7.893 0.307 RESID 12 (H): N 115.620 115.620 117.006 -1.386 RESID 12 (H): HA 5.230 5.230 5.045 0.185 RESID 12 (H): CA 53.620 53.620 53.435 0.185 RESID 12 (H): CB 28.740 28.740 29.252 -0.512 RESID 12 (H): H 7.800 7.800 8.022 -0.222 RESID 13 (P): HA 4.440 4.440 4.378 0.062 RESID 13 (P): CA 64.580 64.580 64.199 0.381 RESID 13 (P): CB 31.640 31.640 31.731 -0.091 RESID 14 (E): N 120.680 120.680 117.578 3.102 RESID 14 (E): HA 4.360 4.360 4.183 0.177 RESID 14 (E): CA 57.410 57.410 58.035 -0.625 RESID 14 (E): CB 28.690 28.690 29.377 -0.687 RESID 14 (E): H 9.430 9.430 8.572 0.858 RESID 15 (I): N 119.890 119.890 117.175 2.715 RESID 15 (I): HA 4.250 4.250 4.093 0.157 RESID 15 (I): CA 61.720 61.720 62.504 -0.784 RESID 15 (I): CB 38.520 38.520 38.466 0.054 RESID 15 (I): H 7.790 7.790 7.717 0.073 N HA C CA CB H RESID 5 (D): -0.259 0.066 ----- -0.417 -0.019 0.561 RESID 6 (P): ----- -0.017 ----- 0.702 0.318 ----- RESID 10 (Y): -1.379 -0.054 ----- -1.132 -0.276 -0.457 RESID 11 (D): -0.135 -0.108 ----- -1.324 -0.118 0.307 RESID 12 (H): -1.386 0.185 ----- 0.185 -0.512 -0.222 RESID 13 (P): ----- 0.062 ----- 0.381 -0.091 ----- RESID 14 (E): 3.102 0.177 ----- -0.625 -0.687 0.858 RESID 15 (I): 2.715 0.157 ----- -0.784 0.054 0.073 DATA CS_STAT_INFO N RMS: 1.815 ppm Count: 7 Average Difference: -0.170 +/- 1.952 ppm DATA CS_STAT_INFO HA RMS: 0.125 ppm Count: 9 Average Difference: -0.034 +/- 0.127 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: 0.742 ppm Count: 9 Average Difference: 0.364 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 0.597 ppm Count: 9 Average Difference: 0.315 +/- 0.538 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 7 Average Difference: -0.165 +/- 0.451 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.282 -2.012 RESID 4 (S): HA 4.370 4.370 4.562 -0.192 RESID 4 (S): CA 59.200 59.200 59.322 -0.122 RESID 4 (S): CB 62.720 62.720 64.254 -1.534 RESID 4 (S): H 8.450 8.450 8.309 0.141 RESID 5 (D): N 123.380 123.380 122.687 0.693 RESID 5 (D): HA 5.090 5.090 5.122 -0.032 RESID 5 (D): CA 50.850 50.850 51.052 -0.202 RESID 5 (D): CB 42.850 42.850 42.850 -0.000 RESID 5 (D): H 8.140 8.140 7.653 0.487 RESID 6 (P): HA 4.380 4.380 4.313 0.067 RESID 6 (P): CA 64.750 64.750 65.107 -0.357 RESID 6 (P): CB 32.230 32.230 31.953 0.277 RESID 10 (Y): N 118.850 118.850 120.194 -1.344 RESID 10 (Y): HA 4.270 4.270 4.391 -0.121 RESID 10 (Y): CA 59.590 59.590 60.953 -1.363 RESID 10 (Y): CB 38.440 38.440 38.998 -0.558 RESID 10 (Y): H 7.850 7.850 8.791 -0.941 RESID 11 (D): N 117.820 117.820 118.622 -0.802 RESID 11 (D): HA 4.380 4.380 4.442 -0.062 RESID 11 (D): CA 55.110 55.110 56.289 -1.179 RESID 11 (D): CB 41.020 41.020 41.088 -0.068 RESID 11 (D): H 8.200 8.200 7.921 0.279 RESID 12 (H): N 115.620 115.620 116.450 -0.830 RESID 12 (H): HA 5.230 5.230 5.033 0.197 RESID 12 (H): CA 53.620 53.620 53.289 0.330 RESID 12 (H): CB 28.740 28.740 29.332 -0.592 RESID 12 (H): H 7.800 7.800 8.185 -0.385 RESID 13 (P): HA 4.440 4.440 4.475 -0.035 RESID 13 (P): CA 64.580 64.580 64.151 0.429 RESID 13 (P): CB 31.640 31.640 31.788 -0.148 RESID 14 (E): N 120.680 120.680 116.178 4.502 RESID 14 (E): HA 4.360 4.360 4.259 0.101 RESID 14 (E): CA 57.410 57.410 57.174 0.236 RESID 14 (E): CB 28.690 28.690 29.292 -0.602 RESID 14 (E): H 9.430 9.430 8.460 0.970 RESID 15 (I): N 119.890 119.890 115.655 4.235 RESID 15 (I): HA 4.250 4.250 4.327 -0.077 RESID 15 (I): CA 61.720 61.720 61.570 0.150 RESID 15 (I): CB 38.520 38.520 39.311 -0.791 RESID 15 (I): H 7.790 7.790 7.835 -0.045 N HA C CA CB H RESID 5 (D): 0.693 -0.032 ----- -0.202 -0.000 0.487 RESID 6 (P): ----- 0.067 ----- -0.357 0.277 ----- RESID 10 (Y): -1.344 -0.121 ----- -1.363 -0.558 -0.941 RESID 11 (D): -0.802 -0.062 ----- -1.179 -0.068 0.279 RESID 12 (H): -0.830 0.197 ----- 0.330 -0.592 -0.385 RESID 13 (P): ----- -0.035 ----- 0.429 -0.148 ----- RESID 14 (E): 4.502 0.101 ----- 0.236 -0.602 0.970 RESID 15 (I): 4.235 -0.077 ----- 0.150 -0.791 -0.045 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 7 Average Difference: -0.635 +/- 2.679 ppm DATA CS_STAT_INFO HA RMS: 0.114 ppm Count: 9 Average Difference: 0.017 +/- 0.120 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: 0.650 ppm Count: 9 Average Difference: 0.231 +/- 0.645 ppm DATA CS_STAT_INFO CB RMS: 0.676 ppm Count: 9 Average Difference: 0.446 +/- 0.538 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 7 Average Difference: -0.072 +/- 0.616 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 117.010 -2.740 RESID 4 (S): HA 4.370 4.370 4.368 0.002 RESID 4 (S): CA 59.200 59.200 60.422 -1.222 RESID 4 (S): CB 62.720 62.720 63.647 -0.927 RESID 4 (S): H 8.450 8.450 8.184 0.266 RESID 5 (D): N 123.380 123.380 121.859 1.521 RESID 5 (D): HA 5.090 5.090 5.115 -0.025 RESID 5 (D): CA 50.850 50.850 51.331 -0.481 RESID 5 (D): CB 42.850 42.850 42.248 0.602 RESID 5 (D): H 8.140 8.140 7.895 0.245 RESID 6 (P): HA 4.380 4.380 4.414 -0.034 RESID 6 (P): CA 64.750 64.750 64.530 0.220 RESID 6 (P): CB 32.230 32.230 32.017 0.213 RESID 10 (Y): N 118.850 118.850 120.465 -1.615 RESID 10 (Y): HA 4.270 4.270 4.322 -0.052 RESID 10 (Y): CA 59.590 59.590 61.169 -1.579 RESID 10 (Y): CB 38.440 38.440 39.038 -0.598 RESID 10 (Y): H 7.850 7.850 8.863 -1.013 RESID 11 (D): N 117.820 117.820 118.562 -0.742 RESID 11 (D): HA 4.380 4.380 4.507 -0.127 RESID 11 (D): CA 55.110 55.110 55.636 -0.526 RESID 11 (D): CB 41.020 41.020 41.194 -0.174 RESID 11 (D): H 8.200 8.200 7.809 0.391 RESID 12 (H): N 115.620 115.620 117.020 -1.400 RESID 12 (H): HA 5.230 5.230 5.003 0.227 RESID 12 (H): CA 53.620 53.620 53.374 0.245 RESID 12 (H): CB 28.740 28.740 29.786 -1.046 RESID 12 (H): H 7.800 7.800 8.367 -0.567 RESID 13 (P): HA 4.440 4.440 4.370 0.070 RESID 13 (P): CA 64.580 64.580 64.959 -0.379 RESID 13 (P): CB 31.640 31.640 31.844 -0.204 RESID 14 (E): N 120.680 120.680 117.532 3.148 RESID 14 (E): HA 4.360 4.360 4.113 0.247 RESID 14 (E): CA 57.410 57.410 58.240 -0.830 RESID 14 (E): CB 28.690 28.690 29.006 -0.316 RESID 14 (E): H 9.430 9.430 8.884 0.546 RESID 15 (I): N 119.890 119.890 116.160 3.730 RESID 15 (I): HA 4.250 4.250 4.228 0.022 RESID 15 (I): CA 61.720 61.720 61.687 0.033 RESID 15 (I): CB 38.520 38.520 39.415 -0.895 RESID 15 (I): H 7.790 7.790 7.436 0.354 N HA C CA CB H RESID 5 (D): 1.521 -0.025 ----- -0.481 0.602 0.245 RESID 6 (P): ----- -0.034 ----- 0.220 0.213 ----- RESID 10 (Y): -1.615 -0.052 ----- -1.579 -0.598 -1.013 RESID 11 (D): -0.742 -0.127 ----- -0.526 -0.174 0.391 RESID 12 (H): -1.400 0.227 ----- 0.245 -1.046 -0.567 RESID 13 (P): ----- 0.070 ----- -0.379 -0.204 ----- RESID 14 (E): 3.148 0.247 ----- -0.830 -0.316 0.546 RESID 15 (I): 3.730 0.022 ----- 0.033 -0.895 0.354 DATA CS_STAT_INFO N RMS: 2.353 ppm Count: 7 Average Difference: -0.272 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.124 ppm Count: 9 Average Difference: -0.037 +/- 0.126 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: 0.777 ppm Count: 9 Average Difference: 0.502 +/- 0.629 ppm DATA CS_STAT_INFO CB RMS: 0.640 ppm Count: 9 Average Difference: 0.372 +/- 0.553 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 7 Average Difference: -0.032 +/- 0.584 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 115.960 -1.690 RESID 4 (S): HA 4.370 4.370 4.442 -0.072 RESID 4 (S): CA 59.200 59.200 59.723 -0.523 RESID 4 (S): CB 62.720 62.720 63.699 -0.979 RESID 4 (S): H 8.450 8.450 8.098 0.352 RESID 5 (D): N 123.380 123.380 123.043 0.337 RESID 5 (D): HA 5.090 5.090 5.066 0.024 RESID 5 (D): CA 50.850 50.850 50.787 0.063 RESID 5 (D): CB 42.850 42.850 42.102 0.748 RESID 5 (D): H 8.140 8.140 7.789 0.351 RESID 6 (P): HA 4.380 4.380 4.311 0.069 RESID 6 (P): CA 64.750 64.750 64.561 0.189 RESID 6 (P): CB 32.230 32.230 31.814 0.416 RESID 10 (Y): N 118.850 118.850 120.870 -2.020 RESID 10 (Y): HA 4.270 4.270 4.262 0.008 RESID 10 (Y): CA 59.590 59.590 60.847 -1.257 RESID 10 (Y): CB 38.440 38.440 38.811 -0.371 RESID 10 (Y): H 7.850 7.850 8.341 -0.491 RESID 11 (D): N 117.820 117.820 117.725 0.095 RESID 11 (D): HA 4.380 4.380 4.550 -0.170 RESID 11 (D): CA 55.110 55.110 55.749 -0.639 RESID 11 (D): CB 41.020 41.020 41.486 -0.466 RESID 11 (D): H 8.200 8.200 7.809 0.391 RESID 12 (H): N 115.620 115.620 116.896 -1.276 RESID 12 (H): HA 5.230 5.230 5.002 0.228 RESID 12 (H): CA 53.620 53.620 53.518 0.102 RESID 12 (H): CB 28.740 28.740 29.647 -0.907 RESID 12 (H): H 7.800 7.800 8.347 -0.547 RESID 13 (P): HA 4.440 4.440 4.456 -0.016 RESID 13 (P): CA 64.580 64.580 65.123 -0.543 RESID 13 (P): CB 31.640 31.640 31.935 -0.295 RESID 14 (E): N 120.680 120.680 118.826 1.854 RESID 14 (E): HA 4.360 4.360 4.085 0.275 RESID 14 (E): CA 57.410 57.410 58.416 -1.006 RESID 14 (E): CB 28.690 28.690 29.196 -0.506 RESID 14 (E): H 9.430 9.430 8.577 0.853 RESID 15 (I): N 119.890 119.890 115.791 4.099 RESID 15 (I): HA 4.250 4.250 4.097 0.153 RESID 15 (I): CA 61.720 61.720 62.056 -0.336 RESID 15 (I): CB 38.520 38.520 38.619 -0.099 RESID 15 (I): H 7.790 7.790 7.646 0.144 N HA C CA CB H RESID 5 (D): 0.337 0.024 ----- 0.063 0.748 0.351 RESID 6 (P): ----- 0.069 ----- 0.189 0.416 ----- RESID 10 (Y): -2.020 0.008 ----- -1.257 -0.371 -0.491 RESID 11 (D): 0.095 -0.170 ----- -0.639 -0.466 0.391 RESID 12 (H): -1.276 0.228 ----- 0.102 -0.907 -0.547 RESID 13 (P): ----- -0.016 ----- -0.543 -0.295 ----- RESID 14 (E): 1.854 0.275 ----- -1.006 -0.506 0.853 RESID 15 (I): 4.099 0.153 ----- -0.336 -0.099 0.144 DATA CS_STAT_INFO N RMS: 2.033 ppm Count: 7 Average Difference: -0.200 +/- 2.185 ppm DATA CS_STAT_INFO HA RMS: 0.145 ppm Count: 9 Average Difference: -0.055 +/- 0.143 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: 0.644 ppm Count: 9 Average Difference: 0.439 +/- 0.500 ppm DATA CS_STAT_INFO CB RMS: 0.598 ppm Count: 9 Average Difference: 0.273 +/- 0.564 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 7 Average Difference: -0.151 +/- 0.505 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.270 114.270 116.460 -2.190 RESID 4 (S): HA 4.370 4.370 4.538 -0.168 RESID 4 (S): CA 59.200 59.200 59.748 -0.548 RESID 4 (S): CB 62.720 62.720 64.271 -1.551 RESID 4 (S): H 8.450 8.450 8.408 0.042 RESID 5 (D): N 123.380 123.380 122.592 0.788 RESID 5 (D): HA 5.090 5.090 5.129 -0.039 RESID 5 (D): CA 50.850 50.850 50.895 -0.045 RESID 5 (D): CB 42.850 42.850 42.510 0.340 RESID 5 (D): H 8.140 8.140 7.590 0.550 RESID 6 (P): HA 4.380 4.380 4.435 -0.055 RESID 6 (P): CA 64.750 64.750 64.474 0.276 RESID 6 (P): CB 32.230 32.230 31.881 0.349 RESID 10 (Y): N 118.850 118.850 120.550 -1.700 RESID 10 (Y): HA 4.270 4.270 4.351 -0.081 RESID 10 (Y): CA 59.590 59.590 60.215 -0.625 RESID 10 (Y): CB 38.440 38.440 38.681 -0.241 RESID 10 (Y): H 7.850 7.850 9.152 -1.302 RESID 11 (D): N 117.820 117.820 116.766 1.054 RESID 11 (D): HA 4.380 4.380 4.674 -0.294 RESID 11 (D): CA 55.110 55.110 55.314 -0.204 RESID 11 (D): CB 41.020 41.020 41.982 -0.962 RESID 11 (D): H 8.200 8.200 8.064 0.136 RESID 12 (H): N 115.620 115.620 117.274 -1.654 RESID 12 (H): HA 5.230 5.230 5.035 0.195 RESID 12 (H): CA 53.620 53.620 53.599 0.021 RESID 12 (H): CB 28.740 28.740 29.800 -1.060 RESID 12 (H): H 7.800 7.800 8.257 -0.457 RESID 13 (P): HA 4.440 4.440 4.316 0.124 RESID 13 (P): CA 64.580 64.580 64.818 -0.238 RESID 13 (P): CB 31.640 31.640 31.685 -0.045 RESID 14 (E): N 120.680 120.680 118.097 2.583 RESID 14 (E): HA 4.360 4.360 4.111 0.249 RESID 14 (E): CA 57.410 57.410 58.169 -0.759 RESID 14 (E): CB 28.690 28.690 28.813 -0.123 RESID 14 (E): H 9.430 9.430 8.798 0.632 RESID 15 (I): N 119.890 119.890 115.920 3.970 RESID 15 (I): HA 4.250 4.250 4.183 0.067 RESID 15 (I): CA 61.720 61.720 61.711 0.009 RESID 15 (I): CB 38.520 38.520 38.950 -0.430 RESID 15 (I): H 7.790 7.790 7.471 0.319 N HA C CA CB H RESID 5 (D): 0.788 -0.039 ----- -0.045 0.340 0.550 RESID 6 (P): ----- -0.055 ----- 0.276 0.349 ----- RESID 10 (Y): -1.700 -0.081 ----- -0.625 -0.241 -1.302 RESID 11 (D): 1.054 -0.294 ----- -0.204 -0.962 0.136 RESID 12 (H): -1.654 0.195 ----- 0.021 -1.060 -0.457 RESID 13 (P): ----- 0.124 ----- -0.238 -0.045 ----- RESID 14 (E): 2.583 0.249 ----- -0.759 -0.123 0.632 RESID 15 (I): 3.970 0.067 ----- 0.009 -0.430 0.319 DATA CS_STAT_INFO N RMS: 2.223 ppm Count: 7 Average Difference: -0.407 +/- 2.360 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 9 Average Difference: 0.000 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.401 ppm Count: 9 Average Difference: 0.235 +/- 0.344 ppm DATA CS_STAT_INFO CB RMS: 0.742 ppm Count: 9 Average Difference: 0.414 +/- 0.653 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 7 Average Difference: 0.012 +/- 0.674 ppm