For BMRB entry 17869: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.092 -1.392 RESID 3 (T): HA 4.720 4.720 4.573 0.147 RESID 3 (T): CA 59.970 59.970 61.381 -1.411 RESID 3 (T): CB 79.750 79.750 70.496 9.254 RESID 3 (T): H 8.590 8.590 8.183 0.407 RESID 4 (T): N 112.800 112.800 115.251 -2.451 RESID 4 (T): HA 4.780 4.780 4.617 0.163 RESID 4 (T): CA 59.330 59.330 61.500 -2.170 RESID 4 (T): CB 80.030 80.030 69.735 10.295 RESID 4 (T): H 8.780 8.780 8.139 0.641 RESID 5 (T): N 111.600 111.600 116.668 -5.068 RESID 5 (T): HA 4.650 4.650 4.621 0.029 RESID 5 (T): CA 58.190 58.190 59.216 -1.026 RESID 5 (T): CB 76.870 76.870 69.237 7.633 RESID 5 (T): H 8.690 8.690 8.229 0.461 RESID 6 (P): HA 4.430 4.430 4.299 0.131 RESID 6 (P): CA 62.220 62.220 63.139 -0.919 RESID 6 (P): CB 32.200 32.200 31.520 0.680 RESID 7 (L): N 121.600 121.600 125.573 -3.973 RESID 7 (L): HA 4.080 4.080 4.246 -0.166 RESID 7 (L): CA 55.490 55.490 55.017 0.473 RESID 7 (L): CB 42.570 42.570 41.838 0.732 RESID 7 (L): H 8.160 8.160 8.331 -0.171 N HA C CA CB H RESID 4 (T): -2.451 0.163 ----- -2.170 10.295 0.641 RESID 5 (T): -5.068 0.029 ----- -1.026 7.633 0.461 RESID 6 (P): ----- 0.131 ----- -0.919 0.680 ----- RESID 7 (L): -3.973 -0.166 ----- 0.473 0.732 -0.171 DATA CS_STAT_INFO N RMS: 3.515 ppm Count: 4 Average Difference: 3.221 +/- 1.624 ppm DATA CS_STAT_INFO HA RMS: 0.137 ppm Count: 5 Average Difference: -0.061 +/- 0.137 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: 1.328 ppm Count: 5 Average Difference: 1.011 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 7.084 ppm Count: 5 Average Difference: -5.719 +/- 4.673 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 4 Average Difference: -0.334 +/- 0.351 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.535 -0.835 RESID 3 (T): HA 4.720 4.720 4.494 0.226 RESID 3 (T): CA 59.970 59.970 61.465 -1.495 RESID 3 (T): CB 79.750 79.750 69.896 9.854 RESID 3 (T): H 8.590 8.590 7.947 0.643 RESID 4 (T): N 112.800 112.800 114.110 -1.310 RESID 4 (T): HA 4.780 4.780 4.553 0.227 RESID 4 (T): CA 59.330 59.330 61.422 -2.092 RESID 4 (T): CB 80.030 80.030 69.983 10.047 RESID 4 (T): H 8.780 8.780 8.224 0.556 RESID 5 (T): N 111.600 111.600 116.847 -5.247 RESID 5 (T): HA 4.650 4.650 4.656 -0.006 RESID 5 (T): CA 58.190 58.190 59.079 -0.889 RESID 5 (T): CB 76.870 76.870 69.095 7.775 RESID 5 (T): H 8.690 8.690 8.346 0.344 RESID 6 (P): HA 4.430 4.430 4.457 -0.027 RESID 6 (P): CA 62.220 62.220 62.304 -0.084 RESID 6 (P): CB 32.200 32.200 32.066 0.134 RESID 7 (L): N 121.600 121.600 120.982 0.618 RESID 7 (L): HA 4.080 4.080 4.272 -0.192 RESID 7 (L): CA 55.490 55.490 54.839 0.651 RESID 7 (L): CB 42.570 42.570 41.842 0.728 RESID 7 (L): H 8.160 8.160 8.183 -0.023 N HA C CA CB H RESID 4 (T): -1.310 0.227 ----- -2.092 10.047 0.556 RESID 5 (T): -5.247 -0.006 ----- -0.889 7.775 0.344 RESID 6 (P): ----- -0.027 ----- -0.084 0.134 ----- RESID 7 (L): 0.618 -0.192 ----- 0.651 0.728 -0.023 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 4 Average Difference: 1.694 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 5 Average Difference: -0.046 +/- 0.180 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: 1.252 ppm Count: 5 Average Difference: 0.782 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 7.198 ppm Count: 5 Average Difference: -5.708 +/- 4.903 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 4 Average Difference: -0.380 +/- 0.296 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.815 -1.115 RESID 3 (T): HA 4.720 4.720 4.617 0.103 RESID 3 (T): CA 59.970 59.970 61.310 -1.340 RESID 3 (T): CB 79.750 79.750 69.944 9.806 RESID 3 (T): H 8.590 8.590 8.103 0.487 RESID 4 (T): N 112.800 112.800 114.931 -2.131 RESID 4 (T): HA 4.780 4.780 4.633 0.147 RESID 4 (T): CA 59.330 59.330 62.056 -2.726 RESID 4 (T): CB 80.030 80.030 70.807 9.223 RESID 4 (T): H 8.780 8.780 8.211 0.569 RESID 5 (T): N 111.600 111.600 116.686 -5.086 RESID 5 (T): HA 4.650 4.650 4.635 0.015 RESID 5 (T): CA 58.190 58.190 58.865 -0.675 RESID 5 (T): CB 76.870 76.870 68.402 8.468 RESID 5 (T): H 8.690 8.690 8.107 0.583 RESID 6 (P): HA 4.430 4.430 4.518 -0.088 RESID 6 (P): CA 62.220 62.220 62.370 -0.150 RESID 6 (P): CB 32.200 32.200 30.710 1.490 RESID 7 (L): N 121.600 121.600 118.218 3.382 RESID 7 (L): HA 4.080 4.080 3.943 0.137 RESID 7 (L): CA 55.490 55.490 56.183 -0.693 RESID 7 (L): CB 42.570 42.570 40.530 2.040 RESID 7 (L): H 8.160 8.160 7.829 0.331 N HA C CA CB H RESID 4 (T): -2.131 0.147 ----- -2.726 9.223 0.569 RESID 5 (T): -5.086 0.015 ----- -0.675 8.468 0.583 RESID 6 (P): ----- -0.088 ----- -0.150 1.490 ----- RESID 7 (L): 3.382 0.137 ----- -0.693 2.040 0.331 DATA CS_STAT_INFO N RMS: 3.282 ppm Count: 4 Average Difference: 1.238 +/- 3.510 ppm DATA CS_STAT_INFO HA RMS: 0.109 ppm Count: 5 Average Difference: -0.063 +/- 0.099 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: 1.427 ppm Count: 5 Average Difference: 1.117 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 7.202 ppm Count: 5 Average Difference: -6.205 +/- 4.086 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 4 Average Difference: -0.492 +/- 0.116 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 116.243 -2.543 RESID 3 (T): HA 4.720 4.720 4.631 0.089 RESID 3 (T): CA 59.970 59.970 61.299 -1.329 RESID 3 (T): CB 79.750 79.750 69.644 10.106 RESID 3 (T): H 8.590 8.590 8.256 0.334 RESID 4 (T): N 112.800 112.800 113.738 -0.938 RESID 4 (T): HA 4.780 4.780 4.555 0.225 RESID 4 (T): CA 59.330 59.330 61.469 -2.139 RESID 4 (T): CB 80.030 80.030 71.116 8.914 RESID 4 (T): H 8.780 8.780 8.035 0.745 RESID 5 (T): N 111.600 111.600 115.284 -3.684 RESID 5 (T): HA 4.650 4.650 4.614 0.036 RESID 5 (T): CA 58.190 58.190 59.180 -0.990 RESID 5 (T): CB 76.870 76.870 68.911 7.959 RESID 5 (T): H 8.690 8.690 8.298 0.392 RESID 6 (P): HA 4.430 4.430 4.235 0.195 RESID 6 (P): CA 62.220 62.220 63.046 -0.826 RESID 6 (P): CB 32.200 32.200 30.386 1.815 RESID 7 (L): N 121.600 121.600 119.597 2.003 RESID 7 (L): HA 4.080 4.080 3.935 0.145 RESID 7 (L): CA 55.490 55.490 55.509 -0.019 RESID 7 (L): CB 42.570 42.570 40.010 2.561 RESID 7 (L): H 8.160 8.160 8.363 -0.203 N HA C CA CB H RESID 4 (T): -0.938 0.225 ----- -2.139 8.914 0.745 RESID 5 (T): -3.684 0.036 ----- -0.990 7.959 0.392 RESID 6 (P): ----- 0.195 ----- -0.826 1.815 ----- RESID 7 (L): 2.003 0.145 ----- -0.019 2.561 -0.203 DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 4 Average Difference: 1.290 +/- 2.468 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 5 Average Difference: -0.138 +/- 0.077 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: 1.265 ppm Count: 5 Average Difference: 1.061 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 7.139 ppm Count: 5 Average Difference: -6.271 +/- 3.814 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 4 Average Difference: -0.317 +/- 0.391 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 113.960 -0.260 RESID 3 (T): HA 4.720 4.720 4.607 0.113 RESID 3 (T): CA 59.970 59.970 61.224 -1.254 RESID 3 (T): CB 79.750 79.750 69.989 9.761 RESID 3 (T): H 8.590 8.590 8.189 0.401 RESID 4 (T): N 112.800 112.800 115.524 -2.724 RESID 4 (T): HA 4.780 4.780 4.564 0.216 RESID 4 (T): CA 59.330 59.330 61.704 -2.374 RESID 4 (T): CB 80.030 80.030 70.766 9.264 RESID 4 (T): H 8.780 8.780 8.150 0.630 RESID 5 (T): N 111.600 111.600 116.025 -4.425 RESID 5 (T): HA 4.650 4.650 4.612 0.038 RESID 5 (T): CA 58.190 58.190 59.872 -1.682 RESID 5 (T): CB 76.870 76.870 68.861 8.009 RESID 5 (T): H 8.690 8.690 8.240 0.450 RESID 6 (P): HA 4.430 4.430 4.333 0.097 RESID 6 (P): CA 62.220 62.220 62.974 -0.754 RESID 6 (P): CB 32.200 32.200 32.193 0.007 RESID 7 (L): N 121.600 121.600 125.325 -3.725 RESID 7 (L): HA 4.080 4.080 4.112 -0.032 RESID 7 (L): CA 55.490 55.490 55.681 -0.191 RESID 7 (L): CB 42.570 42.570 41.568 1.002 RESID 7 (L): H 8.160 8.160 8.328 -0.168 N HA C CA CB H RESID 4 (T): -2.724 0.216 ----- -2.374 9.264 0.630 RESID 5 (T): -4.425 0.038 ----- -1.682 8.009 0.450 RESID 6 (P): ----- 0.097 ----- -0.754 0.007 ----- RESID 7 (L): -3.725 -0.032 ----- -0.191 1.002 -0.168 DATA CS_STAT_INFO N RMS: 3.199 ppm Count: 4 Average Difference: 2.784 +/- 1.821 ppm DATA CS_STAT_INFO HA RMS: 0.119 ppm Count: 5 Average Difference: -0.086 +/- 0.092 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: 1.459 ppm Count: 5 Average Difference: 1.251 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 7.018 ppm Count: 5 Average Difference: -5.609 +/- 4.716 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 4 Average Difference: -0.328 +/- 0.345 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.368 -1.668 RESID 3 (T): HA 4.720 4.720 4.613 0.107 RESID 3 (T): CA 59.970 59.970 61.108 -1.138 RESID 3 (T): CB 79.750 79.750 69.644 10.106 RESID 3 (T): H 8.590 8.590 8.153 0.437 RESID 4 (T): N 112.800 112.800 114.474 -1.674 RESID 4 (T): HA 4.780 4.780 4.519 0.261 RESID 4 (T): CA 59.330 59.330 61.363 -2.033 RESID 4 (T): CB 80.030 80.030 69.895 10.135 RESID 4 (T): H 8.780 8.780 8.064 0.716 RESID 5 (T): N 111.600 111.600 115.331 -3.731 RESID 5 (T): HA 4.650 4.650 4.674 -0.024 RESID 5 (T): CA 58.190 58.190 59.039 -0.849 RESID 5 (T): CB 76.870 76.870 69.263 7.608 RESID 5 (T): H 8.690 8.690 8.249 0.441 RESID 6 (P): HA 4.430 4.430 4.343 0.087 RESID 6 (P): CA 62.220 62.220 63.154 -0.934 RESID 6 (P): CB 32.200 32.200 31.927 0.273 RESID 7 (L): N 121.600 121.600 125.530 -3.930 RESID 7 (L): HA 4.080 4.080 4.208 -0.128 RESID 7 (L): CA 55.490 55.490 55.553 -0.063 RESID 7 (L): CB 42.570 42.570 39.835 2.735 RESID 7 (L): H 8.160 8.160 8.542 -0.382 N HA C CA CB H RESID 4 (T): -1.674 0.261 ----- -2.033 10.135 0.716 RESID 5 (T): -3.731 -0.024 ----- -0.849 7.608 0.441 RESID 6 (P): ----- 0.087 ----- -0.934 0.273 ----- RESID 7 (L): -3.930 -0.128 ----- -0.063 2.735 -0.382 DATA CS_STAT_INFO N RMS: 2.956 ppm Count: 4 Average Difference: 2.751 +/- 1.249 ppm DATA CS_STAT_INFO HA RMS: 0.144 ppm Count: 5 Average Difference: -0.060 +/- 0.146 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: 1.185 ppm Count: 5 Average Difference: 1.003 +/- 0.705 ppm DATA CS_STAT_INFO CB RMS: 7.352 ppm Count: 5 Average Difference: -6.171 +/- 4.468 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 4 Average Difference: -0.303 +/- 0.475 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 113.664 0.036 RESID 3 (T): HA 4.720 4.720 4.991 -0.271 RESID 3 (T): CA 59.970 59.970 61.501 -1.531 RESID 3 (T): CB 79.750 79.750 70.236 9.514 RESID 3 (T): H 8.590 8.590 8.640 -0.050 RESID 4 (T): N 112.800 112.800 113.131 -0.331 RESID 4 (T): HA 4.780 4.780 4.727 0.053 RESID 4 (T): CA 59.330 59.330 61.423 -2.093 RESID 4 (T): CB 80.030 80.030 71.739 8.291 RESID 4 (T): H 8.780 8.780 8.718 0.062 RESID 5 (T): N 111.600 111.600 113.424 -1.824 RESID 5 (T): HA 4.650 4.650 4.628 0.022 RESID 5 (T): CA 58.190 58.190 60.004 -1.814 RESID 5 (T): CB 76.870 76.870 69.468 7.402 RESID 5 (T): H 8.690 8.690 8.009 0.681 RESID 6 (P): HA 4.430 4.430 4.668 -0.238 RESID 6 (P): CA 62.220 62.220 62.730 -0.509 RESID 6 (P): CB 32.200 32.200 31.962 0.238 RESID 7 (L): N 121.600 121.600 125.431 -3.831 RESID 7 (L): HA 4.080 4.080 4.276 -0.196 RESID 7 (L): CA 55.490 55.490 55.994 -0.504 RESID 7 (L): CB 42.570 42.570 41.825 0.745 RESID 7 (L): H 8.160 8.160 8.273 -0.113 N HA C CA CB H RESID 4 (T): -0.331 0.053 ----- -2.093 8.291 0.062 RESID 5 (T): -1.824 0.022 ----- -1.814 7.402 0.681 RESID 6 (P): ----- -0.238 ----- -0.509 0.238 ----- RESID 7 (L): -3.831 -0.196 ----- -0.504 0.745 -0.113 DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 4 Average Difference: 1.488 +/- 1.757 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 5 Average Difference: 0.126 +/- 0.152 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: 1.451 ppm Count: 5 Average Difference: 1.290 +/- 0.742 ppm DATA CS_STAT_INFO CB RMS: 6.552 ppm Count: 5 Average Difference: -5.238 +/- 4.401 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 4 Average Difference: -0.145 +/- 0.364 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.119 -0.419 RESID 3 (T): HA 4.720 4.720 5.095 -0.375 RESID 3 (T): CA 59.970 59.970 61.523 -1.553 RESID 3 (T): CB 79.750 79.750 70.597 9.152 RESID 3 (T): H 8.590 8.590 8.786 -0.196 RESID 4 (T): N 112.800 112.800 113.298 -0.498 RESID 4 (T): HA 4.780 4.780 4.910 -0.130 RESID 4 (T): CA 59.330 59.330 61.371 -2.041 RESID 4 (T): CB 80.030 80.030 71.038 8.992 RESID 4 (T): H 8.780 8.780 8.727 0.053 RESID 5 (T): N 111.600 111.600 113.620 -2.020 RESID 5 (T): HA 4.650 4.650 4.582 0.068 RESID 5 (T): CA 58.190 58.190 59.977 -1.786 RESID 5 (T): CB 76.870 76.870 70.206 6.664 RESID 5 (T): H 8.690 8.690 7.992 0.698 RESID 6 (P): HA 4.430 4.430 4.311 0.119 RESID 6 (P): CA 62.220 62.220 63.079 -0.859 RESID 6 (P): CB 32.200 32.200 30.552 1.648 RESID 7 (L): N 121.600 121.600 122.869 -1.269 RESID 7 (L): HA 4.080 4.080 3.898 0.182 RESID 7 (L): CA 55.490 55.490 55.745 -0.254 RESID 7 (L): CB 42.570 42.570 40.784 1.786 RESID 7 (L): H 8.160 8.160 8.373 -0.213 N HA C CA CB H RESID 4 (T): -0.498 -0.130 ----- -2.041 8.992 0.053 RESID 5 (T): -2.020 0.068 ----- -1.786 6.664 0.698 RESID 6 (P): ----- 0.119 ----- -0.859 1.648 ----- RESID 7 (L): -1.269 0.182 ----- -0.254 1.786 -0.213 DATA CS_STAT_INFO N RMS: 1.236 ppm Count: 4 Average Difference: 1.052 +/- 0.751 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 5 Average Difference: 0.027 +/- 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: 1.454 ppm Count: 5 Average Difference: 1.299 +/- 0.731 ppm DATA CS_STAT_INFO CB RMS: 6.556 ppm Count: 5 Average Difference: -5.648 +/- 3.722 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 4 Average Difference: -0.085 +/- 0.426 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 113.215 0.485 RESID 3 (T): HA 4.720 4.720 4.976 -0.256 RESID 3 (T): CA 59.970 59.970 61.659 -1.689 RESID 3 (T): CB 79.750 79.750 70.547 9.203 RESID 3 (T): H 8.590 8.590 8.721 -0.131 RESID 4 (T): N 112.800 112.800 114.298 -1.498 RESID 4 (T): HA 4.780 4.780 4.975 -0.195 RESID 4 (T): CA 59.330 59.330 61.550 -2.220 RESID 4 (T): CB 80.030 80.030 71.542 8.488 RESID 4 (T): H 8.780 8.780 8.783 -0.003 RESID 5 (T): N 111.600 111.600 113.543 -1.943 RESID 5 (T): HA 4.650 4.650 4.662 -0.012 RESID 5 (T): CA 58.190 58.190 60.016 -1.826 RESID 5 (T): CB 76.870 76.870 69.227 7.643 RESID 5 (T): H 8.690 8.690 7.956 0.734 RESID 6 (P): HA 4.430 4.430 4.531 -0.101 RESID 6 (P): CA 62.220 62.220 62.295 -0.076 RESID 6 (P): CB 32.200 32.200 32.134 0.066 RESID 7 (L): N 121.600 121.600 121.478 0.122 RESID 7 (L): HA 4.080 4.080 4.272 -0.192 RESID 7 (L): CA 55.490 55.490 54.970 0.520 RESID 7 (L): CB 42.570 42.570 41.835 0.735 RESID 7 (L): H 8.160 8.160 8.213 -0.053 N HA C CA CB H RESID 4 (T): -1.498 -0.195 ----- -2.220 8.488 -0.003 RESID 5 (T): -1.943 -0.012 ----- -1.826 7.643 0.734 RESID 6 (P): ----- -0.101 ----- -0.076 0.066 ----- RESID 7 (L): 0.122 -0.192 ----- 0.520 0.735 -0.053 DATA CS_STAT_INFO N RMS: 1.252 ppm Count: 4 Average Difference: 0.708 +/- 1.192 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 5 Average Difference: 0.151 +/- 0.096 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: 1.510 ppm Count: 5 Average Difference: 1.058 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 6.568 ppm Count: 5 Average Difference: -5.227 +/- 4.447 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 4 Average Difference: -0.137 +/- 0.401 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 116.476 -2.776 RESID 3 (T): HA 4.720 4.720 4.623 0.097 RESID 3 (T): CA 59.970 59.970 61.103 -1.133 RESID 3 (T): CB 79.750 79.750 69.439 10.312 RESID 3 (T): H 8.590 8.590 8.079 0.511 RESID 4 (T): N 112.800 112.800 115.301 -2.501 RESID 4 (T): HA 4.780 4.780 4.491 0.289 RESID 4 (T): CA 59.330 59.330 61.368 -2.038 RESID 4 (T): CB 80.030 80.030 70.073 9.957 RESID 4 (T): H 8.780 8.780 8.125 0.655 RESID 5 (T): N 111.600 111.600 115.255 -3.655 RESID 5 (T): HA 4.650 4.650 4.575 0.075 RESID 5 (T): CA 58.190 58.190 59.480 -1.290 RESID 5 (T): CB 76.870 76.870 68.808 8.062 RESID 5 (T): H 8.690 8.690 8.201 0.489 RESID 6 (P): HA 4.430 4.430 4.289 0.141 RESID 6 (P): CA 62.220 62.220 63.096 -0.876 RESID 6 (P): CB 32.200 32.200 31.913 0.287 RESID 7 (L): N 121.600 121.600 126.039 -4.439 RESID 7 (L): HA 4.080 4.080 4.175 -0.095 RESID 7 (L): CA 55.490 55.490 55.420 0.070 RESID 7 (L): CB 42.570 42.570 40.264 2.306 RESID 7 (L): H 8.160 8.160 8.283 -0.123 N HA C CA CB H RESID 4 (T): -2.501 0.289 ----- -2.038 9.957 0.655 RESID 5 (T): -3.655 0.075 ----- -1.290 8.062 0.489 RESID 6 (P): ----- 0.141 ----- -0.876 0.287 ----- RESID 7 (L): -4.439 -0.095 ----- 0.070 2.306 -0.123 DATA CS_STAT_INFO N RMS: 3.429 ppm Count: 4 Average Difference: 3.343 +/- 0.881 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 5 Average Difference: -0.102 +/- 0.138 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: 1.255 ppm Count: 5 Average Difference: 1.053 +/- 0.762 ppm DATA CS_STAT_INFO CB RMS: 7.428 ppm Count: 5 Average Difference: -6.185 +/- 4.599 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 4 Average Difference: -0.383 +/- 0.346 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.426 -0.726 RESID 3 (T): HA 4.720 4.720 5.052 -0.332 RESID 3 (T): CA 59.970 59.970 61.723 -1.753 RESID 3 (T): CB 79.750 79.750 70.325 9.425 RESID 3 (T): H 8.590 8.590 8.495 0.095 RESID 4 (T): N 112.800 112.800 114.279 -1.479 RESID 4 (T): HA 4.780 4.780 4.666 0.114 RESID 4 (T): CA 59.330 59.330 60.865 -1.535 RESID 4 (T): CB 80.030 80.030 70.916 9.114 RESID 4 (T): H 8.780 8.780 8.582 0.198 RESID 5 (T): N 111.600 111.600 114.852 -3.252 RESID 5 (T): HA 4.650 4.650 4.614 0.036 RESID 5 (T): CA 58.190 58.190 59.431 -1.241 RESID 5 (T): CB 76.870 76.870 68.959 7.911 RESID 5 (T): H 8.690 8.690 8.122 0.568 RESID 6 (P): HA 4.430 4.430 4.552 -0.122 RESID 6 (P): CA 62.220 62.220 62.628 -0.408 RESID 6 (P): CB 32.200 32.200 30.904 1.296 RESID 7 (L): N 121.600 121.600 122.107 -0.507 RESID 7 (L): HA 4.080 4.080 3.788 0.292 RESID 7 (L): CA 55.490 55.490 56.765 -1.275 RESID 7 (L): CB 42.570 42.570 40.535 2.034 RESID 7 (L): H 8.160 8.160 7.948 0.212 N HA C CA CB H RESID 4 (T): -1.479 0.114 ----- -1.535 9.114 0.198 RESID 5 (T): -3.252 0.036 ----- -1.241 7.911 0.568 RESID 6 (P): ----- -0.122 ----- -0.408 1.296 ----- RESID 7 (L): -0.507 0.292 ----- -1.275 2.034 0.212 DATA CS_STAT_INFO N RMS: 1.840 ppm Count: 4 Average Difference: 1.491 +/- 1.246 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 5 Average Difference: 0.002 +/- 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: 1.324 ppm Count: 5 Average Difference: 1.243 +/- 0.511 ppm DATA CS_STAT_INFO CB RMS: 6.933 ppm Count: 5 Average Difference: -5.956 +/- 3.966 ppm DATA CS_STAT_INFO HN RMS: 0.323 ppm Count: 4 Average Difference: -0.268 +/- 0.207 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 112.772 0.928 RESID 3 (T): HA 4.720 4.720 4.914 -0.194 RESID 3 (T): CA 59.970 59.970 61.617 -1.647 RESID 3 (T): CB 79.750 79.750 70.625 9.125 RESID 3 (T): H 8.590 8.590 8.779 -0.189 RESID 4 (T): N 112.800 112.800 115.134 -2.334 RESID 4 (T): HA 4.780 4.780 4.641 0.139 RESID 4 (T): CA 59.330 59.330 61.360 -2.030 RESID 4 (T): CB 80.030 80.030 70.809 9.221 RESID 4 (T): H 8.780 8.780 8.037 0.743 RESID 5 (T): N 111.600 111.600 115.408 -3.808 RESID 5 (T): HA 4.650 4.650 4.740 -0.090 RESID 5 (T): CA 58.190 58.190 60.336 -2.146 RESID 5 (T): CB 76.870 76.870 69.215 7.655 RESID 5 (T): H 8.690 8.690 8.066 0.624 RESID 6 (P): HA 4.430 4.430 4.383 0.047 RESID 6 (P): CA 62.220 62.220 63.090 -0.870 RESID 6 (P): CB 32.200 32.200 31.932 0.268 RESID 7 (L): N 121.600 121.600 113.742 7.858 RESID 7 (L): HA 4.080 4.080 4.743 -0.663 RESID 7 (L): CA 55.490 55.490 53.731 1.759 RESID 7 (L): CB 42.570 42.570 44.120 -1.550 RESID 7 (L): H 8.160 8.160 8.416 -0.256 N HA C CA CB H RESID 4 (T): -2.334 0.139 ----- -2.030 9.221 0.743 RESID 5 (T): -3.808 -0.090 ----- -2.146 7.655 0.624 RESID 6 (P): ----- 0.047 ----- -0.870 0.268 ----- RESID 7 (L): 7.858 -0.663 ----- 1.759 -1.550 -0.256 DATA CS_STAT_INFO N RMS: 4.543 ppm Count: 4 Average Difference: -0.661 +/- 5.190 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 5 Average Difference: 0.152 +/- 0.313 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: 1.749 ppm Count: 5 Average Difference: 0.987 +/- 1.614 ppm DATA CS_STAT_INFO CB RMS: 6.773 ppm Count: 5 Average Difference: -4.944 +/- 5.176 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 4 Average Difference: -0.230 +/- 0.526 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.051 -0.351 RESID 3 (T): HA 4.720 4.720 4.600 0.120 RESID 3 (T): CA 59.970 59.970 61.517 -1.547 RESID 3 (T): CB 79.750 79.750 69.501 10.249 RESID 3 (T): H 8.590 8.590 8.299 0.291 RESID 4 (T): N 112.800 112.800 112.683 0.117 RESID 4 (T): HA 4.780 4.780 4.617 0.163 RESID 4 (T): CA 59.330 59.330 61.507 -2.177 RESID 4 (T): CB 80.030 80.030 70.867 9.163 RESID 4 (T): H 8.780 8.780 8.017 0.763 RESID 5 (T): N 111.600 111.600 115.050 -3.450 RESID 5 (T): HA 4.650 4.650 4.733 -0.083 RESID 5 (T): CA 58.190 58.190 58.918 -0.728 RESID 5 (T): CB 76.870 76.870 69.094 7.776 RESID 5 (T): H 8.690 8.690 8.285 0.405 RESID 6 (P): HA 4.430 4.430 4.365 0.065 RESID 6 (P): CA 62.220 62.220 63.164 -0.944 RESID 6 (P): CB 32.200 32.200 30.586 1.614 RESID 7 (L): N 121.600 121.600 119.021 2.579 RESID 7 (L): HA 4.080 4.080 4.257 -0.177 RESID 7 (L): CA 55.490 55.490 55.060 0.430 RESID 7 (L): CB 42.570 42.570 41.704 0.866 RESID 7 (L): H 8.160 8.160 8.076 0.084 N HA C CA CB H RESID 4 (T): 0.117 0.163 ----- -2.177 9.163 0.763 RESID 5 (T): -3.450 -0.083 ----- -0.728 7.776 0.405 RESID 6 (P): ----- 0.065 ----- -0.944 1.614 ----- RESID 7 (L): 2.579 -0.177 ----- 0.430 0.866 0.084 DATA CS_STAT_INFO N RMS: 2.162 ppm Count: 4 Average Difference: 0.276 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.129 ppm Count: 5 Average Difference: -0.018 +/- 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: 1.322 ppm Count: 5 Average Difference: 0.993 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 7.111 ppm Count: 5 Average Difference: -5.934 +/- 4.381 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 4 Average Difference: -0.386 +/- 0.284 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.507 -1.807 RESID 3 (T): HA 4.720 4.720 4.953 -0.233 RESID 3 (T): CA 59.970 59.970 61.925 -1.955 RESID 3 (T): CB 79.750 79.750 70.382 9.368 RESID 3 (T): H 8.590 8.590 8.701 -0.111 RESID 4 (T): N 112.800 112.800 113.025 -0.225 RESID 4 (T): HA 4.780 4.780 4.876 -0.096 RESID 4 (T): CA 59.330 59.330 61.370 -2.039 RESID 4 (T): CB 80.030 80.030 71.343 8.687 RESID 4 (T): H 8.780 8.780 8.428 0.352 RESID 5 (T): N 111.600 111.600 112.733 -1.133 RESID 5 (T): HA 4.650 4.650 4.637 0.013 RESID 5 (T): CA 58.190 58.190 59.780 -1.590 RESID 5 (T): CB 76.870 76.870 70.372 6.498 RESID 5 (T): H 8.690 8.690 8.057 0.633 RESID 6 (P): HA 4.430 4.430 4.385 0.045 RESID 6 (P): CA 62.220 62.220 63.218 -0.998 RESID 6 (P): CB 32.200 32.200 30.440 1.760 RESID 7 (L): N 121.600 121.600 119.623 1.977 RESID 7 (L): HA 4.080 4.080 4.358 -0.278 RESID 7 (L): CA 55.490 55.490 55.009 0.481 RESID 7 (L): CB 42.570 42.570 40.131 2.439 RESID 7 (L): H 8.160 8.160 8.311 -0.151 N HA C CA CB H RESID 4 (T): -0.225 -0.096 ----- -2.039 8.687 0.352 RESID 5 (T): -1.133 0.013 ----- -1.590 6.498 0.633 RESID 6 (P): ----- 0.045 ----- -0.998 1.760 ----- RESID 7 (L): 1.977 -0.278 ----- 0.481 2.439 -0.151 DATA CS_STAT_INFO N RMS: 1.458 ppm Count: 4 Average Difference: 0.297 +/- 1.649 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 5 Average Difference: 0.110 +/- 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: 1.532 ppm Count: 5 Average Difference: 1.221 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 6.550 ppm Count: 5 Average Difference: -5.751 +/- 3.506 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 4 Average Difference: -0.181 +/- 0.378 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.609 -0.909 RESID 3 (T): HA 4.720 4.720 4.582 0.138 RESID 3 (T): CA 59.970 59.970 61.343 -1.373 RESID 3 (T): CB 79.750 79.750 69.544 10.206 RESID 3 (T): H 8.590 8.590 8.165 0.425 RESID 4 (T): N 112.800 112.800 113.942 -1.142 RESID 4 (T): HA 4.780 4.780 4.552 0.228 RESID 4 (T): CA 59.330 59.330 61.563 -2.233 RESID 4 (T): CB 80.030 80.030 71.350 8.680 RESID 4 (T): H 8.780 8.780 8.128 0.652 RESID 5 (T): N 111.600 111.600 114.814 -3.214 RESID 5 (T): HA 4.650 4.650 4.657 -0.007 RESID 5 (T): CA 58.190 58.190 58.641 -0.451 RESID 5 (T): CB 76.870 76.870 68.704 8.165 RESID 5 (T): H 8.690 8.690 8.144 0.546 RESID 6 (P): HA 4.430 4.430 4.364 0.066 RESID 6 (P): CA 62.220 62.220 63.094 -0.874 RESID 6 (P): CB 32.200 32.200 30.119 2.081 RESID 7 (L): N 121.600 121.600 120.588 1.012 RESID 7 (L): HA 4.080 4.080 4.329 -0.249 RESID 7 (L): CA 55.490 55.490 54.862 0.628 RESID 7 (L): CB 42.570 42.570 40.090 2.480 RESID 7 (L): H 8.160 8.160 8.081 0.079 N HA C CA CB H RESID 4 (T): -1.142 0.228 ----- -2.233 8.680 0.652 RESID 5 (T): -3.214 -0.007 ----- -0.451 8.165 0.546 RESID 6 (P): ----- 0.066 ----- -0.874 2.081 ----- RESID 7 (L): 1.012 -0.249 ----- 0.628 2.480 0.079 DATA CS_STAT_INFO N RMS: 1.836 ppm Count: 4 Average Difference: 1.063 +/- 1.728 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 5 Average Difference: -0.035 +/- 0.181 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: 1.283 ppm Count: 5 Average Difference: 0.861 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 7.165 ppm Count: 5 Average Difference: -6.323 +/- 3.768 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 4 Average Difference: -0.426 +/- 0.249 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.073 -1.373 RESID 3 (T): HA 4.720 4.720 4.856 -0.136 RESID 3 (T): CA 59.970 59.970 61.961 -1.991 RESID 3 (T): CB 79.750 79.750 70.114 9.636 RESID 3 (T): H 8.590 8.590 8.618 -0.028 RESID 4 (T): N 112.800 112.800 114.929 -2.129 RESID 4 (T): HA 4.780 4.780 4.653 0.127 RESID 4 (T): CA 59.330 59.330 61.130 -1.800 RESID 4 (T): CB 80.030 80.030 71.580 8.450 RESID 4 (T): H 8.780 8.780 8.476 0.304 RESID 5 (T): N 111.600 111.600 114.780 -3.180 RESID 5 (T): HA 4.650 4.650 4.636 0.014 RESID 5 (T): CA 58.190 58.190 59.366 -1.176 RESID 5 (T): CB 76.870 76.870 69.078 7.792 RESID 5 (T): H 8.690 8.690 8.059 0.631 RESID 6 (P): HA 4.430 4.430 4.568 -0.138 RESID 6 (P): CA 62.220 62.220 62.716 -0.496 RESID 6 (P): CB 32.200 32.200 31.264 0.936 RESID 7 (L): N 121.600 121.600 122.035 -0.435 RESID 7 (L): HA 4.080 4.080 4.445 -0.365 RESID 7 (L): CA 55.490 55.490 54.799 0.691 RESID 7 (L): CB 42.570 42.570 42.120 0.450 RESID 7 (L): H 8.160 8.160 8.057 0.103 N HA C CA CB H RESID 4 (T): -2.129 0.127 ----- -1.800 8.450 0.304 RESID 5 (T): -3.180 0.014 ----- -1.176 7.792 0.631 RESID 6 (P): ----- -0.138 ----- -0.496 0.936 ----- RESID 7 (L): -0.435 -0.365 ----- 0.691 0.450 0.103 DATA CS_STAT_INFO N RMS: 2.044 ppm Count: 4 Average Difference: 1.779 +/- 1.163 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 5 Average Difference: 0.100 +/- 0.185 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: 1.364 ppm Count: 5 Average Difference: 0.954 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 6.724 ppm Count: 5 Average Difference: -5.453 +/- 4.399 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 4 Average Difference: -0.253 +/- 0.287 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 112.608 1.092 RESID 3 (T): HA 4.720 4.720 5.055 -0.335 RESID 3 (T): CA 59.970 59.970 61.441 -1.471 RESID 3 (T): CB 79.750 79.750 71.014 8.736 RESID 3 (T): H 8.590 8.590 8.856 -0.266 RESID 4 (T): N 112.800 112.800 113.184 -0.384 RESID 4 (T): HA 4.780 4.780 4.763 0.017 RESID 4 (T): CA 59.330 59.330 60.970 -1.640 RESID 4 (T): CB 80.030 80.030 71.708 8.322 RESID 4 (T): H 8.780 8.780 8.773 0.007 RESID 5 (T): N 111.600 111.600 114.301 -2.701 RESID 5 (T): HA 4.650 4.650 4.618 0.032 RESID 5 (T): CA 58.190 58.190 59.057 -0.867 RESID 5 (T): CB 76.870 76.870 68.924 7.946 RESID 5 (T): H 8.690 8.690 8.018 0.672 RESID 6 (P): HA 4.430 4.430 4.510 -0.080 RESID 6 (P): CA 62.220 62.220 62.751 -0.531 RESID 6 (P): CB 32.200 32.200 31.832 0.368 RESID 7 (L): N 121.600 121.600 126.049 -4.449 RESID 7 (L): HA 4.080 4.080 4.287 -0.207 RESID 7 (L): CA 55.490 55.490 55.330 0.160 RESID 7 (L): CB 42.570 42.570 41.581 0.989 RESID 7 (L): H 8.160 8.160 8.365 -0.205 N HA C CA CB H RESID 4 (T): -0.384 0.017 ----- -1.640 8.322 0.007 RESID 5 (T): -2.701 0.032 ----- -0.867 7.946 0.672 RESID 6 (P): ----- -0.080 ----- -0.531 0.368 ----- RESID 7 (L): -4.449 -0.207 ----- 0.160 0.989 -0.205 DATA CS_STAT_INFO N RMS: 2.666 ppm Count: 4 Average Difference: 1.611 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 5 Average Difference: 0.115 +/- 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: 1.088 ppm Count: 5 Average Difference: 0.870 +/- 0.730 ppm DATA CS_STAT_INFO CB RMS: 6.478 ppm Count: 5 Average Difference: -5.272 +/- 4.208 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 4 Average Difference: -0.052 +/- 0.430 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 113.092 0.608 RESID 3 (T): HA 4.720 4.720 5.057 -0.337 RESID 3 (T): CA 59.970 59.970 61.124 -1.154 RESID 3 (T): CB 79.750 79.750 71.575 8.175 RESID 3 (T): H 8.590 8.590 8.669 -0.079 RESID 4 (T): N 112.800 112.800 114.778 -1.978 RESID 4 (T): HA 4.780 4.780 4.787 -0.007 RESID 4 (T): CA 59.330 59.330 61.140 -1.810 RESID 4 (T): CB 80.030 80.030 71.829 8.201 RESID 4 (T): H 8.780 8.780 8.725 0.055 RESID 5 (T): N 111.600 111.600 113.327 -1.727 RESID 5 (T): HA 4.650 4.650 4.648 0.002 RESID 5 (T): CA 58.190 58.190 59.273 -1.083 RESID 5 (T): CB 76.870 76.870 69.956 6.914 RESID 5 (T): H 8.690 8.690 7.969 0.721 RESID 6 (P): HA 4.430 4.430 4.586 -0.156 RESID 6 (P): CA 62.220 62.220 62.666 -0.446 RESID 6 (P): CB 32.200 32.200 31.531 0.669 RESID 7 (L): N 121.600 121.600 123.250 -1.650 RESID 7 (L): HA 4.080 4.080 4.394 -0.314 RESID 7 (L): CA 55.490 55.490 55.024 0.466 RESID 7 (L): CB 42.570 42.570 40.253 2.317 RESID 7 (L): H 8.160 8.160 8.262 -0.102 N HA C CA CB H RESID 4 (T): -1.978 -0.007 ----- -1.810 8.201 0.055 RESID 5 (T): -1.727 0.002 ----- -1.083 6.914 0.721 RESID 6 (P): ----- -0.156 ----- -0.446 0.669 ----- RESID 7 (L): -1.650 -0.314 ----- 0.466 2.317 -0.102 DATA CS_STAT_INFO N RMS: 1.580 ppm Count: 4 Average Difference: 1.187 +/- 1.205 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 5 Average Difference: 0.163 +/- 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: 1.113 ppm Count: 5 Average Difference: 0.805 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 6.127 ppm Count: 5 Average Difference: -5.255 +/- 3.522 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 4 Average Difference: -0.149 +/- 0.388 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 113.478 0.222 RESID 3 (T): HA 4.720 4.720 4.630 0.090 RESID 3 (T): CA 59.970 59.970 61.181 -1.211 RESID 3 (T): CB 79.750 79.750 69.760 9.990 RESID 3 (T): H 8.590 8.590 8.266 0.324 RESID 4 (T): N 112.800 112.800 114.228 -1.428 RESID 4 (T): HA 4.780 4.780 4.635 0.145 RESID 4 (T): CA 59.330 59.330 61.739 -2.409 RESID 4 (T): CB 80.030 80.030 70.954 9.076 RESID 4 (T): H 8.780 8.780 8.075 0.705 RESID 5 (T): N 111.600 111.600 115.798 -4.198 RESID 5 (T): HA 4.650 4.650 4.591 0.059 RESID 5 (T): CA 58.190 58.190 59.034 -0.844 RESID 5 (T): CB 76.870 76.870 68.966 7.904 RESID 5 (T): H 8.690 8.690 8.201 0.489 RESID 6 (P): HA 4.430 4.430 4.404 0.026 RESID 6 (P): CA 62.220 62.220 63.039 -0.820 RESID 6 (P): CB 32.200 32.200 32.054 0.146 RESID 7 (L): N 121.600 121.600 124.605 -3.005 RESID 7 (L): HA 4.080 4.080 4.220 -0.140 RESID 7 (L): CA 55.490 55.490 55.472 0.018 RESID 7 (L): CB 42.570 42.570 39.530 3.040 RESID 7 (L): H 8.160 8.160 8.531 -0.371 N HA C CA CB H RESID 4 (T): -1.428 0.145 ----- -2.409 9.076 0.705 RESID 5 (T): -4.198 0.059 ----- -0.844 7.904 0.489 RESID 6 (P): ----- 0.026 ----- -0.820 0.146 ----- RESID 7 (L): -3.005 -0.140 ----- 0.018 3.040 -0.371 DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 4 Average Difference: 2.102 +/- 1.920 ppm DATA CS_STAT_INFO HA RMS: 0.103 ppm Count: 5 Average Difference: -0.036 +/- 0.107 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: 1.316 ppm Count: 5 Average Difference: 1.053 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 7.126 ppm Count: 5 Average Difference: -6.031 +/- 4.244 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 4 Average Difference: -0.287 +/- 0.465 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.234 -0.534 RESID 3 (T): HA 4.720 4.720 5.110 -0.390 RESID 3 (T): CA 59.970 59.970 61.446 -1.476 RESID 3 (T): CB 79.750 79.750 70.169 9.581 RESID 3 (T): H 8.590 8.590 8.583 0.007 RESID 4 (T): N 112.800 112.800 114.336 -1.536 RESID 4 (T): HA 4.780 4.780 4.955 -0.175 RESID 4 (T): CA 59.330 59.330 61.409 -2.079 RESID 4 (T): CB 80.030 80.030 71.227 8.803 RESID 4 (T): H 8.780 8.780 8.821 -0.041 RESID 5 (T): N 111.600 111.600 113.066 -1.466 RESID 5 (T): HA 4.650 4.650 4.702 -0.052 RESID 5 (T): CA 58.190 58.190 59.360 -1.170 RESID 5 (T): CB 76.870 76.870 69.874 6.996 RESID 5 (T): H 8.690 8.690 7.937 0.753 RESID 6 (P): HA 4.430 4.430 4.604 -0.174 RESID 6 (P): CA 62.220 62.220 62.828 -0.608 RESID 6 (P): CB 32.200 32.200 31.886 0.314 RESID 7 (L): N 121.600 121.600 125.536 -3.936 RESID 7 (L): HA 4.080 4.080 4.313 -0.233 RESID 7 (L): CA 55.490 55.490 54.850 0.640 RESID 7 (L): CB 42.570 42.570 41.766 0.804 RESID 7 (L): H 8.160 8.160 8.168 -0.008 N HA C CA CB H RESID 4 (T): -1.536 -0.175 ----- -2.079 8.803 -0.041 RESID 5 (T): -1.466 -0.052 ----- -1.170 6.996 0.753 RESID 6 (P): ----- -0.174 ----- -0.608 0.314 ----- RESID 7 (L): -3.936 -0.233 ----- 0.640 0.804 -0.008 DATA CS_STAT_INFO N RMS: 2.252 ppm Count: 4 Average Difference: 1.868 +/- 1.452 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 5 Average Difference: 0.205 +/- 0.123 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: 1.315 ppm Count: 5 Average Difference: 0.939 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 6.618 ppm Count: 5 Average Difference: -5.300 +/- 4.431 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 4 Average Difference: -0.178 +/- 0.384 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.104 -0.404 RESID 3 (T): HA 4.720 4.720 4.574 0.146 RESID 3 (T): CA 59.970 59.970 61.413 -1.442 RESID 3 (T): CB 79.750 79.750 69.478 10.272 RESID 3 (T): H 8.590 8.590 8.181 0.409 RESID 4 (T): N 112.800 112.800 113.277 -0.477 RESID 4 (T): HA 4.780 4.780 4.612 0.168 RESID 4 (T): CA 59.330 59.330 61.497 -2.167 RESID 4 (T): CB 80.030 80.030 71.179 8.851 RESID 4 (T): H 8.780 8.780 8.093 0.687 RESID 5 (T): N 111.600 111.600 114.977 -3.377 RESID 5 (T): HA 4.650 4.650 4.660 -0.010 RESID 5 (T): CA 58.190 58.190 58.894 -0.704 RESID 5 (T): CB 76.870 76.870 69.173 7.697 RESID 5 (T): H 8.690 8.690 8.156 0.534 RESID 6 (P): HA 4.430 4.430 4.368 0.062 RESID 6 (P): CA 62.220 62.220 63.096 -0.876 RESID 6 (P): CB 32.200 32.200 30.553 1.647 RESID 7 (L): N 121.600 121.600 120.085 1.515 RESID 7 (L): HA 4.080 4.080 4.364 -0.284 RESID 7 (L): CA 55.490 55.490 54.755 0.735 RESID 7 (L): CB 42.570 42.570 40.475 2.095 RESID 7 (L): H 8.160 8.160 8.378 -0.218 N HA C CA CB H RESID 4 (T): -0.477 0.168 ----- -2.167 8.851 0.687 RESID 5 (T): -3.377 -0.010 ----- -0.704 7.697 0.534 RESID 6 (P): ----- 0.062 ----- -0.876 1.647 ----- RESID 7 (L): 1.515 -0.284 ----- 0.735 2.095 -0.218 DATA CS_STAT_INFO N RMS: 1.877 ppm Count: 4 Average Difference: 0.686 +/- 2.017 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 5 Average Difference: -0.016 +/- 0.182 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: 1.310 ppm Count: 5 Average Difference: 0.891 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 7.074 ppm Count: 5 Average Difference: -6.112 +/- 3.981 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 4 Average Difference: -0.353 +/- 0.397 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 116.016 -2.316 RESID 3 (T): HA 4.720 4.720 4.530 0.190 RESID 3 (T): CA 59.970 59.970 61.589 -1.619 RESID 3 (T): CB 79.750 79.750 69.962 9.788 RESID 3 (T): H 8.590 8.590 8.208 0.382 RESID 4 (T): N 112.800 112.800 115.687 -2.887 RESID 4 (T): HA 4.780 4.780 4.550 0.230 RESID 4 (T): CA 59.330 59.330 61.635 -2.305 RESID 4 (T): CB 80.030 80.030 70.161 9.869 RESID 4 (T): H 8.780 8.780 8.289 0.491 RESID 5 (T): N 111.600 111.600 117.533 -5.933 RESID 5 (T): HA 4.650 4.650 4.623 0.027 RESID 5 (T): CA 58.190 58.190 59.485 -1.295 RESID 5 (T): CB 76.870 76.870 68.185 8.685 RESID 5 (T): H 8.690 8.690 8.362 0.328 RESID 6 (P): HA 4.430 4.430 4.515 -0.085 RESID 6 (P): CA 62.220 62.220 62.617 -0.397 RESID 6 (P): CB 32.200 32.200 30.937 1.263 RESID 7 (L): N 121.600 121.600 119.559 2.041 RESID 7 (L): HA 4.080 4.080 4.014 0.066 RESID 7 (L): CA 55.490 55.490 55.156 0.334 RESID 7 (L): CB 42.570 42.570 41.561 1.009 RESID 7 (L): H 8.160 8.160 7.408 0.752 N HA C CA CB H RESID 4 (T): -2.887 0.230 ----- -2.305 9.869 0.491 RESID 5 (T): -5.933 0.027 ----- -1.295 8.685 0.328 RESID 6 (P): ----- -0.085 ----- -0.397 1.263 ----- RESID 7 (L): 2.041 0.066 ----- 0.334 1.009 0.752 DATA CS_STAT_INFO N RMS: 3.642 ppm Count: 4 Average Difference: 2.274 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.142 ppm Count: 5 Average Difference: -0.086 +/- 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: 1.406 ppm Count: 5 Average Difference: 1.056 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 7.366 ppm Count: 5 Average Difference: -6.123 +/- 4.577 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 4 Average Difference: -0.488 +/- 0.188 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.843 -2.143 RESID 3 (T): HA 4.720 4.720 4.602 0.118 RESID 3 (T): CA 59.970 59.970 61.270 -1.300 RESID 3 (T): CB 79.750 79.750 69.639 10.111 RESID 3 (T): H 8.590 8.590 8.123 0.467 RESID 4 (T): N 112.800 112.800 114.457 -1.657 RESID 4 (T): HA 4.780 4.780 4.557 0.223 RESID 4 (T): CA 59.330 59.330 61.834 -2.504 RESID 4 (T): CB 80.030 80.030 70.636 9.394 RESID 4 (T): H 8.780 8.780 8.245 0.535 RESID 5 (T): N 111.600 111.600 117.165 -5.565 RESID 5 (T): HA 4.650 4.650 4.687 -0.037 RESID 5 (T): CA 58.190 58.190 58.906 -0.716 RESID 5 (T): CB 76.870 76.870 68.577 8.293 RESID 5 (T): H 8.690 8.690 8.195 0.495 RESID 6 (P): HA 4.430 4.430 4.484 -0.054 RESID 6 (P): CA 62.220 62.220 62.751 -0.531 RESID 6 (P): CB 32.200 32.200 31.688 0.512 RESID 7 (L): N 121.600 121.600 125.774 -4.174 RESID 7 (L): HA 4.080 4.080 4.215 -0.135 RESID 7 (L): CA 55.490 55.490 55.211 0.279 RESID 7 (L): CB 42.570 42.570 41.744 0.826 RESID 7 (L): H 8.160 8.160 8.334 -0.174 N HA C CA CB H RESID 4 (T): -1.657 0.223 ----- -2.504 9.394 0.535 RESID 5 (T): -5.565 -0.037 ----- -0.716 8.293 0.495 RESID 6 (P): ----- -0.054 ----- -0.531 0.512 ----- RESID 7 (L): -4.174 -0.135 ----- 0.279 0.826 -0.174 DATA CS_STAT_INFO N RMS: 3.733 ppm Count: 4 Average Difference: 3.385 +/- 1.817 ppm DATA CS_STAT_INFO HA RMS: 0.131 ppm Count: 5 Average Difference: -0.023 +/- 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: 1.329 ppm Count: 5 Average Difference: 0.955 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 7.214 ppm Count: 5 Average Difference: -5.827 +/- 4.755 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 4 Average Difference: -0.331 +/- 0.337 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.486 -0.786 RESID 3 (T): HA 4.720 4.720 4.653 0.067 RESID 3 (T): CA 59.970 59.970 61.836 -1.866 RESID 3 (T): CB 79.750 79.750 70.318 9.432 RESID 3 (T): H 8.590 8.590 8.252 0.338 RESID 4 (T): N 112.800 112.800 116.546 -3.746 RESID 4 (T): HA 4.780 4.780 4.617 0.163 RESID 4 (T): CA 59.330 59.330 61.594 -2.264 RESID 4 (T): CB 80.030 80.030 69.914 10.116 RESID 4 (T): H 8.780 8.780 8.252 0.528 RESID 5 (T): N 111.600 111.600 116.884 -5.284 RESID 5 (T): HA 4.650 4.650 4.629 0.021 RESID 5 (T): CA 58.190 58.190 59.247 -1.057 RESID 5 (T): CB 76.870 76.870 68.179 8.691 RESID 5 (T): H 8.690 8.690 8.398 0.292 RESID 6 (P): HA 4.430 4.430 4.535 -0.105 RESID 6 (P): CA 62.220 62.220 62.282 -0.062 RESID 6 (P): CB 32.200 32.200 30.367 1.833 RESID 7 (L): N 121.600 121.600 120.624 0.976 RESID 7 (L): HA 4.080 4.080 3.950 0.130 RESID 7 (L): CA 55.490 55.490 55.239 0.251 RESID 7 (L): CB 42.570 42.570 41.287 1.283 RESID 7 (L): H 8.160 8.160 7.784 0.376 N HA C CA CB H RESID 4 (T): -3.746 0.163 ----- -2.264 10.116 0.528 RESID 5 (T): -5.284 0.021 ----- -1.057 8.691 0.292 RESID 6 (P): ----- -0.105 ----- -0.062 1.833 ----- RESID 7 (L): 0.976 0.130 ----- 0.251 1.283 0.376 DATA CS_STAT_INFO N RMS: 3.299 ppm Count: 4 Average Difference: 2.210 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.109 ppm Count: 5 Average Difference: -0.055 +/- 0.105 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: 1.399 ppm Count: 5 Average Difference: 0.999 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 7.373 ppm Count: 5 Average Difference: -6.271 +/- 4.336 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 4 Average Difference: -0.384 +/- 0.102 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.684 -0.984 RESID 3 (T): HA 4.720 4.720 5.012 -0.292 RESID 3 (T): CA 59.970 59.970 61.424 -1.454 RESID 3 (T): CB 79.750 79.750 70.341 9.409 RESID 3 (T): H 8.590 8.590 8.565 0.025 RESID 4 (T): N 112.800 112.800 113.352 -0.552 RESID 4 (T): HA 4.780 4.780 4.673 0.107 RESID 4 (T): CA 59.330 59.330 61.189 -1.859 RESID 4 (T): CB 80.030 80.030 71.319 8.711 RESID 4 (T): H 8.780 8.780 8.417 0.363 RESID 5 (T): N 111.600 111.600 114.922 -3.322 RESID 5 (T): HA 4.650 4.650 4.641 0.009 RESID 5 (T): CA 58.190 58.190 59.889 -1.699 RESID 5 (T): CB 76.870 76.870 68.665 8.206 RESID 5 (T): H 8.690 8.690 8.098 0.592 RESID 6 (P): HA 4.430 4.430 4.471 -0.041 RESID 6 (P): CA 62.220 62.220 62.715 -0.495 RESID 6 (P): CB 32.200 32.200 31.479 0.721 RESID 7 (L): N 121.600 121.600 125.083 -3.483 RESID 7 (L): HA 4.080 4.080 4.248 -0.168 RESID 7 (L): CA 55.490 55.490 55.525 -0.035 RESID 7 (L): CB 42.570 42.570 42.565 0.005 RESID 7 (L): H 8.160 8.160 8.334 -0.174 N HA C CA CB H RESID 4 (T): -0.552 0.107 ----- -1.859 8.711 0.363 RESID 5 (T): -3.322 0.009 ----- -1.699 8.206 0.592 RESID 6 (P): ----- -0.041 ----- -0.495 0.721 ----- RESID 7 (L): -3.483 -0.168 ----- -0.035 0.005 -0.174 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 4 Average Difference: 2.085 +/- 1.533 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 5 Average Difference: 0.077 +/- 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: 1.319 ppm Count: 5 Average Difference: 1.109 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 6.816 ppm Count: 5 Average Difference: -5.410 +/- 4.634 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 4 Average Difference: -0.202 +/- 0.342 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.063 -0.363 RESID 3 (T): HA 4.720 4.720 4.580 0.140 RESID 3 (T): CA 59.970 59.970 61.247 -1.277 RESID 3 (T): CB 79.750 79.750 71.016 8.734 RESID 3 (T): H 8.590 8.590 7.803 0.787 RESID 4 (T): N 112.800 112.800 115.815 -3.015 RESID 4 (T): HA 4.780 4.780 4.638 0.142 RESID 4 (T): CA 59.330 59.330 61.487 -2.157 RESID 4 (T): CB 80.030 80.030 69.740 10.290 RESID 4 (T): H 8.780 8.780 8.198 0.582 RESID 5 (T): N 111.600 111.600 116.332 -4.732 RESID 5 (T): HA 4.650 4.650 4.620 0.030 RESID 5 (T): CA 58.190 58.190 59.377 -1.187 RESID 5 (T): CB 76.870 76.870 69.430 7.440 RESID 5 (T): H 8.690 8.690 8.120 0.570 RESID 6 (P): HA 4.430 4.430 4.347 0.083 RESID 6 (P): CA 62.220 62.220 62.589 -0.369 RESID 6 (P): CB 32.200 32.200 32.080 0.120 RESID 7 (L): N 121.600 121.600 120.224 1.376 RESID 7 (L): HA 4.080 4.080 4.213 -0.133 RESID 7 (L): CA 55.490 55.490 55.126 0.364 RESID 7 (L): CB 42.570 42.570 41.809 0.760 RESID 7 (L): H 8.160 8.160 8.215 -0.055 N HA C CA CB H RESID 4 (T): -3.015 0.142 ----- -2.157 10.290 0.582 RESID 5 (T): -4.732 0.030 ----- -1.187 7.440 0.570 RESID 6 (P): ----- 0.083 ----- -0.369 0.120 ----- RESID 7 (L): 1.376 -0.133 ----- 0.364 0.760 -0.055 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 4 Average Difference: 1.684 +/- 2.718 ppm DATA CS_STAT_INFO HA RMS: 0.114 ppm Count: 5 Average Difference: -0.053 +/- 0.114 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: 1.262 ppm Count: 5 Average Difference: 0.925 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 6.901 ppm Count: 5 Average Difference: -5.469 +/- 4.706 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 4 Average Difference: -0.471 +/- 0.365 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.687 -1.987 RESID 3 (T): HA 4.720 4.720 4.621 0.099 RESID 3 (T): CA 59.970 59.970 61.390 -1.420 RESID 3 (T): CB 79.750 79.750 69.859 9.891 RESID 3 (T): H 8.590 8.590 8.270 0.320 RESID 4 (T): N 112.800 112.800 112.706 0.094 RESID 4 (T): HA 4.780 4.780 4.623 0.157 RESID 4 (T): CA 59.330 59.330 61.511 -2.181 RESID 4 (T): CB 80.030 80.030 70.834 9.196 RESID 4 (T): H 8.780 8.780 8.027 0.753 RESID 5 (T): N 111.600 111.600 115.863 -4.263 RESID 5 (T): HA 4.650 4.650 4.705 -0.055 RESID 5 (T): CA 58.190 58.190 59.265 -1.075 RESID 5 (T): CB 76.870 76.870 69.212 7.659 RESID 5 (T): H 8.690 8.690 8.260 0.430 RESID 6 (P): HA 4.430 4.430 4.330 0.100 RESID 6 (P): CA 62.220 62.220 62.843 -0.623 RESID 6 (P): CB 32.200 32.200 31.859 0.341 RESID 7 (L): N 121.600 121.600 125.839 -4.239 RESID 7 (L): HA 4.080 4.080 4.208 -0.128 RESID 7 (L): CA 55.490 55.490 55.648 -0.158 RESID 7 (L): CB 42.570 42.570 40.076 2.494 RESID 7 (L): H 8.160 8.160 8.533 -0.373 N HA C CA CB H RESID 4 (T): 0.094 0.157 ----- -2.181 9.196 0.753 RESID 5 (T): -4.263 -0.055 ----- -1.075 7.659 0.430 RESID 6 (P): ----- 0.100 ----- -0.623 0.341 ----- RESID 7 (L): -4.239 -0.128 ----- -0.158 2.494 -0.373 DATA CS_STAT_INFO N RMS: 3.166 ppm Count: 4 Average Difference: 2.599 +/- 2.088 ppm DATA CS_STAT_INFO HA RMS: 0.113 ppm Count: 5 Average Difference: -0.035 +/- 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: 1.292 ppm Count: 5 Average Difference: 1.091 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 7.034 ppm Count: 5 Average Difference: -5.916 +/- 4.254 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 4 Average Difference: -0.282 +/- 0.474 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 113.664 0.036 RESID 3 (T): HA 4.720 4.720 4.571 0.149 RESID 3 (T): CA 59.970 59.970 61.161 -1.191 RESID 3 (T): CB 79.750 79.750 70.126 9.624 RESID 3 (T): H 8.590 8.590 8.120 0.470 RESID 4 (T): N 112.800 112.800 116.193 -3.393 RESID 4 (T): HA 4.780 4.780 4.596 0.184 RESID 4 (T): CA 59.330 59.330 61.362 -2.033 RESID 4 (T): CB 80.030 80.030 70.008 10.022 RESID 4 (T): H 8.780 8.780 8.107 0.673 RESID 5 (T): N 111.600 111.600 116.588 -4.988 RESID 5 (T): HA 4.650 4.650 4.552 0.098 RESID 5 (T): CA 58.190 58.190 59.585 -1.395 RESID 5 (T): CB 76.870 76.870 69.086 7.784 RESID 5 (T): H 8.690 8.690 8.308 0.382 RESID 6 (P): HA 4.430 4.430 4.372 0.058 RESID 6 (P): CA 62.220 62.220 63.095 -0.875 RESID 6 (P): CB 32.200 32.200 31.699 0.501 RESID 7 (L): N 121.600 121.600 124.263 -2.663 RESID 7 (L): HA 4.080 4.080 4.204 -0.124 RESID 7 (L): CA 55.490 55.490 55.233 0.257 RESID 7 (L): CB 42.570 42.570 41.726 0.844 RESID 7 (L): H 8.160 8.160 8.102 0.058 N HA C CA CB H RESID 4 (T): -3.393 0.184 ----- -2.033 10.022 0.673 RESID 5 (T): -4.988 0.098 ----- -1.395 7.784 0.382 RESID 6 (P): ----- 0.058 ----- -0.875 0.501 ----- RESID 7 (L): -2.663 -0.124 ----- 0.257 0.844 0.058 DATA CS_STAT_INFO N RMS: 3.297 ppm Count: 4 Average Difference: 2.752 +/- 2.097 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 5 Average Difference: -0.073 +/- 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: 1.291 ppm Count: 5 Average Difference: 1.047 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 7.136 ppm Count: 5 Average Difference: -5.755 +/- 4.717 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 4 Average Difference: -0.396 +/- 0.256 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 114.110 -0.410 RESID 3 (T): HA 4.720 4.720 5.162 -0.442 RESID 3 (T): CA 59.970 59.970 61.479 -1.509 RESID 3 (T): CB 79.750 79.750 70.910 8.840 RESID 3 (T): H 8.590 8.590 8.357 0.233 RESID 4 (T): N 112.800 112.800 113.544 -0.744 RESID 4 (T): HA 4.780 4.780 4.910 -0.130 RESID 4 (T): CA 59.330 59.330 61.349 -2.018 RESID 4 (T): CB 80.030 80.030 71.229 8.801 RESID 4 (T): H 8.780 8.780 8.843 -0.063 RESID 5 (T): N 111.600 111.600 113.943 -2.343 RESID 5 (T): HA 4.650 4.650 4.587 0.063 RESID 5 (T): CA 58.190 58.190 60.164 -1.974 RESID 5 (T): CB 76.870 76.870 69.649 7.221 RESID 5 (T): H 8.690 8.690 7.928 0.762 RESID 6 (P): HA 4.430 4.430 4.599 -0.169 RESID 6 (P): CA 62.220 62.220 62.566 -0.346 RESID 6 (P): CB 32.200 32.200 32.384 -0.184 RESID 7 (L): N 121.600 121.600 123.771 -2.171 RESID 7 (L): HA 4.080 4.080 4.295 -0.215 RESID 7 (L): CA 55.490 55.490 54.900 0.590 RESID 7 (L): CB 42.570 42.570 41.937 0.633 RESID 7 (L): H 8.160 8.160 8.033 0.127 N HA C CA CB H RESID 4 (T): -0.744 -0.130 ----- -2.018 8.801 -0.063 RESID 5 (T): -2.343 0.063 ----- -1.974 7.221 0.762 RESID 6 (P): ----- -0.169 ----- -0.346 -0.184 ----- RESID 7 (L): -2.171 -0.215 ----- 0.590 0.633 0.127 DATA CS_STAT_INFO N RMS: 1.653 ppm Count: 4 Average Difference: 1.417 +/- 0.982 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 5 Average Difference: 0.179 +/- 0.181 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: 1.464 ppm Count: 5 Average Difference: 1.051 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 6.453 ppm Count: 5 Average Difference: -5.062 +/- 4.474 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 4 Average Difference: -0.265 +/- 0.353 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.600 -1.900 RESID 3 (T): HA 4.720 4.720 4.518 0.202 RESID 3 (T): CA 59.970 59.970 61.646 -1.676 RESID 3 (T): CB 79.750 79.750 69.833 9.917 RESID 3 (T): H 8.590 8.590 7.914 0.676 RESID 4 (T): N 112.800 112.800 114.138 -1.338 RESID 4 (T): HA 4.780 4.780 4.554 0.226 RESID 4 (T): CA 59.330 59.330 61.437 -2.107 RESID 4 (T): CB 80.030 80.030 70.046 9.984 RESID 4 (T): H 8.780 8.780 8.203 0.577 RESID 5 (T): N 111.600 111.600 116.604 -5.004 RESID 5 (T): HA 4.650 4.650 4.674 -0.024 RESID 5 (T): CA 58.190 58.190 58.620 -0.430 RESID 5 (T): CB 76.870 76.870 68.849 8.021 RESID 5 (T): H 8.690 8.690 8.263 0.427 RESID 6 (P): HA 4.430 4.430 4.550 -0.120 RESID 6 (P): CA 62.220 62.220 62.828 -0.608 RESID 6 (P): CB 32.200 32.200 30.748 1.452 RESID 7 (L): N 121.600 121.600 120.724 0.876 RESID 7 (L): HA 4.080 4.080 4.307 -0.227 RESID 7 (L): CA 55.490 55.490 54.711 0.779 RESID 7 (L): CB 42.570 42.570 40.492 2.078 RESID 7 (L): H 8.160 8.160 8.324 -0.164 N HA C CA CB H RESID 4 (T): -1.338 0.226 ----- -2.107 9.984 0.577 RESID 5 (T): -5.004 -0.024 ----- -0.430 8.021 0.427 RESID 6 (P): ----- -0.120 ----- -0.608 1.452 ----- RESID 7 (L): 0.876 -0.227 ----- 0.779 2.078 -0.164 DATA CS_STAT_INFO N RMS: 2.793 ppm Count: 4 Average Difference: 1.841 +/- 2.425 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 5 Average Difference: -0.012 +/- 0.199 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: 1.297 ppm Count: 5 Average Difference: 0.808 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 7.332 ppm Count: 5 Average Difference: -6.290 +/- 4.211 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 4 Average Difference: -0.379 +/- 0.376 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 113.046 0.654 RESID 3 (T): HA 4.720 4.720 5.040 -0.320 RESID 3 (T): CA 59.970 59.970 61.566 -1.596 RESID 3 (T): CB 79.750 79.750 70.389 9.361 RESID 3 (T): H 8.590 8.590 8.749 -0.159 RESID 4 (T): N 112.800 112.800 114.580 -1.780 RESID 4 (T): HA 4.780 4.780 4.622 0.158 RESID 4 (T): CA 59.330 59.330 61.403 -2.073 RESID 4 (T): CB 80.030 80.030 70.695 9.335 RESID 4 (T): H 8.780 8.780 8.010 0.770 RESID 5 (T): N 111.600 111.600 113.890 -2.290 RESID 5 (T): HA 4.650 4.650 4.669 -0.019 RESID 5 (T): CA 58.190 58.190 59.063 -0.874 RESID 5 (T): CB 76.870 76.870 69.016 7.854 RESID 5 (T): H 8.690 8.690 8.058 0.632 RESID 6 (P): HA 4.430 4.430 4.259 0.171 RESID 6 (P): CA 62.220 62.220 63.377 -1.157 RESID 6 (P): CB 32.200 32.200 29.730 2.470 RESID 7 (L): N 121.600 121.600 119.915 1.685 RESID 7 (L): HA 4.080 4.080 3.929 0.151 RESID 7 (L): CA 55.490 55.490 56.718 -1.228 RESID 7 (L): CB 42.570 42.570 41.326 1.244 RESID 7 (L): H 8.160 8.160 8.419 -0.259 N HA C CA CB H RESID 4 (T): -1.780 0.158 ----- -2.073 9.335 0.770 RESID 5 (T): -2.290 -0.019 ----- -0.874 7.854 0.632 RESID 6 (P): ----- 0.171 ----- -1.157 2.470 ----- RESID 7 (L): 1.685 0.151 ----- -1.228 1.244 -0.259 DATA CS_STAT_INFO N RMS: 1.709 ppm Count: 4 Average Difference: 0.433 +/- 1.909 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 5 Average Difference: -0.028 +/- 0.210 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: 1.446 ppm Count: 5 Average Difference: 1.385 +/- 0.463 ppm DATA CS_STAT_INFO CB RMS: 6.987 ppm Count: 5 Average Difference: -6.053 +/- 3.903 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 4 Average Difference: -0.246 +/- 0.530 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.055 -1.355 RESID 3 (T): HA 4.720 4.720 4.587 0.133 RESID 3 (T): CA 59.970 59.970 61.417 -1.447 RESID 3 (T): CB 79.750 79.750 71.022 8.728 RESID 3 (T): H 8.590 8.590 8.147 0.443 RESID 4 (T): N 112.800 112.800 114.825 -2.025 RESID 4 (T): HA 4.780 4.780 4.622 0.158 RESID 4 (T): CA 59.330 59.330 61.651 -2.321 RESID 4 (T): CB 80.030 80.030 69.769 10.261 RESID 4 (T): H 8.780 8.780 8.135 0.645 RESID 5 (T): N 111.600 111.600 116.510 -4.910 RESID 5 (T): HA 4.650 4.650 4.674 -0.024 RESID 5 (T): CA 58.190 58.190 59.267 -1.077 RESID 5 (T): CB 76.870 76.870 69.215 7.655 RESID 5 (T): H 8.690 8.690 8.261 0.429 RESID 6 (P): HA 4.430 4.430 4.368 0.062 RESID 6 (P): CA 62.220 62.220 63.132 -0.912 RESID 6 (P): CB 32.200 32.200 31.706 0.494 RESID 7 (L): N 121.600 121.600 124.926 -3.326 RESID 7 (L): HA 4.080 4.080 4.185 -0.105 RESID 7 (L): CA 55.490 55.490 55.435 0.055 RESID 7 (L): CB 42.570 42.570 41.952 0.618 RESID 7 (L): H 8.160 8.160 8.052 0.108 N HA C CA CB H RESID 4 (T): -2.025 0.158 ----- -2.321 10.261 0.645 RESID 5 (T): -4.910 -0.024 ----- -1.077 7.655 0.429 RESID 6 (P): ----- 0.062 ----- -0.912 0.494 ----- RESID 7 (L): -3.326 -0.105 ----- 0.055 0.618 0.108 DATA CS_STAT_INFO N RMS: 3.206 ppm Count: 4 Average Difference: 2.904 +/- 1.568 ppm DATA CS_STAT_INFO HA RMS: 0.108 ppm Count: 5 Average Difference: -0.045 +/- 0.110 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: 1.377 ppm Count: 5 Average Difference: 1.140 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 6.938 ppm Count: 5 Average Difference: -5.551 +/- 4.653 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 4 Average Difference: -0.406 +/- 0.222 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 116.571 -2.871 RESID 3 (T): HA 4.720 4.720 4.597 0.123 RESID 3 (T): CA 59.970 59.970 61.664 -1.694 RESID 3 (T): CB 79.750 79.750 69.582 10.168 RESID 3 (T): H 8.590 8.590 8.187 0.403 RESID 4 (T): N 112.800 112.800 116.463 -3.663 RESID 4 (T): HA 4.780 4.780 4.507 0.273 RESID 4 (T): CA 59.330 59.330 61.513 -2.183 RESID 4 (T): CB 80.030 80.030 70.225 9.806 RESID 4 (T): H 8.780 8.780 8.393 0.387 RESID 5 (T): N 111.600 111.600 115.345 -3.745 RESID 5 (T): HA 4.650 4.650 4.631 0.019 RESID 5 (T): CA 58.190 58.190 59.419 -1.229 RESID 5 (T): CB 76.870 76.870 68.259 8.611 RESID 5 (T): H 8.690 8.690 8.141 0.549 RESID 6 (P): HA 4.430 4.430 4.589 -0.159 RESID 6 (P): CA 62.220 62.220 62.779 -0.559 RESID 6 (P): CB 32.200 32.200 31.747 0.453 RESID 7 (L): N 121.600 121.600 126.240 -4.640 RESID 7 (L): HA 4.080 4.080 4.239 -0.159 RESID 7 (L): CA 55.490 55.490 55.337 0.153 RESID 7 (L): CB 42.570 42.570 40.661 1.909 RESID 7 (L): H 8.160 8.160 8.607 -0.447 N HA C CA CB H RESID 4 (T): -3.663 0.273 ----- -2.183 9.806 0.387 RESID 5 (T): -3.745 0.019 ----- -1.229 8.611 0.549 RESID 6 (P): ----- -0.159 ----- -0.559 0.453 ----- RESID 7 (L): -4.640 -0.159 ----- 0.153 1.909 -0.447 DATA CS_STAT_INFO N RMS: 3.782 ppm Count: 4 Average Difference: 3.730 +/- 0.724 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 5 Average Difference: -0.019 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 5 Average Difference: 1.102 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 7.450 ppm Count: 5 Average Difference: -6.189 +/- 4.637 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 4 Average Difference: -0.223 +/- 0.453 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.018 -1.318 RESID 3 (T): HA 4.720 4.720 5.026 -0.306 RESID 3 (T): CA 59.970 59.970 61.761 -1.791 RESID 3 (T): CB 79.750 79.750 69.425 10.325 RESID 3 (T): H 8.590 8.590 8.452 0.138 RESID 4 (T): N 112.800 112.800 114.449 -1.649 RESID 4 (T): HA 4.780 4.780 4.682 0.098 RESID 4 (T): CA 59.330 59.330 61.256 -1.926 RESID 4 (T): CB 80.030 80.030 70.990 9.040 RESID 4 (T): H 8.780 8.780 8.552 0.228 RESID 5 (T): N 111.600 111.600 115.138 -3.538 RESID 5 (T): HA 4.650 4.650 4.674 -0.024 RESID 5 (T): CA 58.190 58.190 59.455 -1.265 RESID 5 (T): CB 76.870 76.870 68.585 8.285 RESID 5 (T): H 8.690 8.690 7.947 0.743 RESID 6 (P): HA 4.430 4.430 4.508 -0.078 RESID 6 (P): CA 62.220 62.220 62.783 -0.563 RESID 6 (P): CB 32.200 32.200 32.250 -0.050 RESID 7 (L): N 121.600 121.600 125.782 -4.182 RESID 7 (L): HA 4.080 4.080 4.281 -0.201 RESID 7 (L): CA 55.490 55.490 55.400 0.090 RESID 7 (L): CB 42.570 42.570 41.646 0.924 RESID 7 (L): H 8.160 8.160 8.319 -0.159 N HA C CA CB H RESID 4 (T): -1.649 0.098 ----- -1.926 9.040 0.228 RESID 5 (T): -3.538 -0.024 ----- -1.265 8.285 0.743 RESID 6 (P): ----- -0.078 ----- -0.563 -0.050 ----- RESID 7 (L): -4.182 -0.201 ----- 0.090 0.924 -0.159 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 4 Average Difference: 2.672 +/- 1.404 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 5 Average Difference: 0.102 +/- 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: 1.330 ppm Count: 5 Average Difference: 1.091 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 7.181 ppm Count: 5 Average Difference: -5.705 +/- 4.876 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 4 Average Difference: -0.237 +/- 0.375 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 113.403 0.297 RESID 3 (T): HA 4.720 4.720 4.569 0.151 RESID 3 (T): CA 59.970 59.970 61.197 -1.228 RESID 3 (T): CB 79.750 79.750 70.683 9.067 RESID 3 (T): H 8.590 8.590 8.172 0.418 RESID 4 (T): N 112.800 112.800 116.022 -3.222 RESID 4 (T): HA 4.780 4.780 4.606 0.174 RESID 4 (T): CA 59.330 59.330 61.524 -2.194 RESID 4 (T): CB 80.030 80.030 69.848 10.182 RESID 4 (T): H 8.780 8.780 8.146 0.634 RESID 5 (T): N 111.600 111.600 115.754 -4.154 RESID 5 (T): HA 4.650 4.650 4.563 0.087 RESID 5 (T): CA 58.190 58.190 58.452 -0.262 RESID 5 (T): CB 76.870 76.870 68.880 7.990 RESID 5 (T): H 8.690 8.690 8.201 0.489 RESID 6 (P): HA 4.430 4.430 4.380 0.050 RESID 6 (P): CA 62.220 62.220 63.245 -1.026 RESID 6 (P): CB 32.200 32.200 30.169 2.031 RESID 7 (L): N 121.600 121.600 121.921 -0.321 RESID 7 (L): HA 4.080 4.080 4.295 -0.215 RESID 7 (L): CA 55.490 55.490 54.443 1.047 RESID 7 (L): CB 42.570 42.570 41.923 0.647 RESID 7 (L): H 8.160 8.160 7.897 0.263 N HA C CA CB H RESID 4 (T): -3.222 0.174 ----- -2.194 10.182 0.634 RESID 5 (T): -4.154 0.087 ----- -0.262 7.990 0.489 RESID 6 (P): ----- 0.050 ----- -1.026 2.031 ----- RESID 7 (L): -0.321 -0.215 ----- 1.047 0.647 0.263 DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 4 Average Difference: 1.850 +/- 2.171 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 5 Average Difference: -0.049 +/- 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: 1.307 ppm Count: 5 Average Difference: 0.732 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 7.131 ppm Count: 5 Average Difference: -5.983 +/- 4.338 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 4 Average Difference: -0.451 +/- 0.154 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.488 -1.788 RESID 3 (T): HA 4.720 4.720 4.585 0.135 RESID 3 (T): CA 59.970 59.970 61.575 -1.605 RESID 3 (T): CB 79.750 79.750 69.431 10.319 RESID 3 (T): H 8.590 8.590 8.201 0.389 RESID 4 (T): N 112.800 112.800 114.889 -2.089 RESID 4 (T): HA 4.780 4.780 4.545 0.235 RESID 4 (T): CA 59.330 59.330 61.546 -2.216 RESID 4 (T): CB 80.030 80.030 69.968 10.062 RESID 4 (T): H 8.780 8.780 8.163 0.617 RESID 5 (T): N 111.600 111.600 114.474 -2.874 RESID 5 (T): HA 4.650 4.650 4.667 -0.017 RESID 5 (T): CA 58.190 58.190 58.839 -0.649 RESID 5 (T): CB 76.870 76.870 68.897 7.973 RESID 5 (T): H 8.690 8.690 8.145 0.545 RESID 6 (P): HA 4.430 4.430 4.358 0.072 RESID 6 (P): CA 62.220 62.220 63.176 -0.956 RESID 6 (P): CB 32.200 32.200 30.412 1.788 RESID 7 (L): N 121.600 121.600 121.725 -0.125 RESID 7 (L): HA 4.080 4.080 4.335 -0.255 RESID 7 (L): CA 55.490 55.490 54.611 0.879 RESID 7 (L): CB 42.570 42.570 42.353 0.217 RESID 7 (L): H 8.160 8.160 7.957 0.203 N HA C CA CB H RESID 4 (T): -2.089 0.235 ----- -2.216 10.062 0.617 RESID 5 (T): -2.874 -0.017 ----- -0.649 7.973 0.545 RESID 6 (P): ----- 0.072 ----- -0.956 1.788 ----- RESID 7 (L): -0.125 -0.255 ----- 0.879 0.217 0.203 DATA CS_STAT_INFO N RMS: 1.990 ppm Count: 4 Average Difference: 1.719 +/- 1.157 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 5 Average Difference: -0.034 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.385 ppm Count: 5 Average Difference: 0.910 +/- 1.168 ppm DATA CS_STAT_INFO CB RMS: 7.410 ppm Count: 5 Average Difference: -6.072 +/- 4.749 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 4 Average Difference: -0.438 +/- 0.184 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 115.040 -1.340 RESID 3 (T): HA 4.720 4.720 4.536 0.184 RESID 3 (T): CA 59.970 59.970 61.598 -1.628 RESID 3 (T): CB 79.750 79.750 70.495 9.255 RESID 3 (T): H 8.590 8.590 8.114 0.476 RESID 4 (T): N 112.800 112.800 116.908 -4.108 RESID 4 (T): HA 4.780 4.780 4.567 0.213 RESID 4 (T): CA 59.330 59.330 61.493 -2.163 RESID 4 (T): CB 80.030 80.030 69.827 10.203 RESID 4 (T): H 8.780 8.780 8.186 0.594 RESID 5 (T): N 111.600 111.600 116.559 -4.959 RESID 5 (T): HA 4.650 4.650 4.565 0.085 RESID 5 (T): CA 58.190 58.190 59.650 -1.460 RESID 5 (T): CB 76.870 76.870 68.972 7.898 RESID 5 (T): H 8.690 8.690 8.238 0.452 RESID 6 (P): HA 4.430 4.430 4.384 0.046 RESID 6 (P): CA 62.220 62.220 63.141 -0.921 RESID 6 (P): CB 32.200 32.200 31.746 0.454 RESID 7 (L): N 121.600 121.600 124.095 -2.495 RESID 7 (L): HA 4.080 4.080 4.256 -0.176 RESID 7 (L): CA 55.490 55.490 55.330 0.160 RESID 7 (L): CB 42.570 42.570 39.613 2.957 RESID 7 (L): H 8.160 8.160 8.424 -0.264 N HA C CA CB H RESID 4 (T): -4.108 0.213 ----- -2.163 10.203 0.594 RESID 5 (T): -4.959 0.085 ----- -1.460 7.898 0.452 RESID 6 (P): ----- 0.046 ----- -0.921 0.454 ----- RESID 7 (L): -2.495 -0.176 ----- 0.160 2.957 -0.264 DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 4 Average Difference: 3.226 +/- 1.620 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 5 Average Difference: -0.070 +/- 0.154 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: 1.438 ppm Count: 5 Average Difference: 1.203 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 7.226 ppm Count: 5 Average Difference: -6.153 +/- 4.236 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 4 Average Difference: -0.315 +/- 0.391 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 116.092 -2.392 RESID 3 (T): HA 4.720 4.720 4.589 0.131 RESID 3 (T): CA 59.970 59.970 61.261 -1.291 RESID 3 (T): CB 79.750 79.750 69.600 10.150 RESID 3 (T): H 8.590 8.590 8.170 0.420 RESID 4 (T): N 112.800 112.800 113.856 -1.056 RESID 4 (T): HA 4.780 4.780 4.569 0.211 RESID 4 (T): CA 59.330 59.330 61.835 -2.505 RESID 4 (T): CB 80.030 80.030 70.580 9.450 RESID 4 (T): H 8.780 8.780 8.200 0.580 RESID 5 (T): N 111.600 111.600 116.670 -5.070 RESID 5 (T): HA 4.650 4.650 4.709 -0.059 RESID 5 (T): CA 58.190 58.190 58.576 -0.386 RESID 5 (T): CB 76.870 76.870 68.842 8.028 RESID 5 (T): H 8.690 8.690 8.219 0.471 RESID 6 (P): HA 4.430 4.430 4.500 -0.070 RESID 6 (P): CA 62.220 62.220 62.365 -0.145 RESID 6 (P): CB 32.200 32.200 30.674 1.526 RESID 7 (L): N 121.600 121.600 119.567 2.033 RESID 7 (L): HA 4.080 4.080 3.973 0.107 RESID 7 (L): CA 55.490 55.490 56.411 -0.921 RESID 7 (L): CB 42.570 42.570 40.799 1.771 RESID 7 (L): H 8.160 8.160 7.788 0.372 N HA C CA CB H RESID 4 (T): -1.056 0.211 ----- -2.505 9.450 0.580 RESID 5 (T): -5.070 -0.059 ----- -0.386 8.028 0.471 RESID 6 (P): ----- -0.070 ----- -0.145 1.526 ----- RESID 7 (L): 2.033 0.107 ----- -0.921 1.771 0.372 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 4 Average Difference: 1.621 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.128 ppm Count: 5 Average Difference: -0.064 +/- 0.123 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: 1.339 ppm Count: 5 Average Difference: 1.049 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 7.242 ppm Count: 5 Average Difference: -6.185 +/- 4.212 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 4 Average Difference: -0.461 +/- 0.089 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.700 113.700 113.273 0.427 RESID 3 (T): HA 4.720 4.720 4.916 -0.196 RESID 3 (T): CA 59.970 59.970 61.223 -1.253 RESID 3 (T): CB 79.750 79.750 71.921 7.829 RESID 3 (T): H 8.590 8.590 8.735 -0.145 RESID 4 (T): N 112.800 112.800 114.840 -2.040 RESID 4 (T): HA 4.780 4.780 4.922 -0.142 RESID 4 (T): CA 59.330 59.330 61.158 -1.828 RESID 4 (T): CB 80.030 80.030 70.652 9.378 RESID 4 (T): H 8.780 8.780 8.549 0.231 RESID 5 (T): N 111.600 111.600 111.870 -0.270 RESID 5 (T): HA 4.650 4.650 4.572 0.078 RESID 5 (T): CA 58.190 58.190 59.191 -1.002 RESID 5 (T): CB 76.870 76.870 69.966 6.904 RESID 5 (T): H 8.690 8.690 8.073 0.617 RESID 6 (P): HA 4.430 4.430 4.216 0.214 RESID 6 (P): CA 62.220 62.220 63.094 -0.874 RESID 6 (P): CB 32.200 32.200 30.368 1.832 RESID 7 (L): N 121.600 121.600 120.416 1.184 RESID 7 (L): HA 4.080 4.080 3.913 0.167 RESID 7 (L): CA 55.490 55.490 55.432 0.058 RESID 7 (L): CB 42.570 42.570 40.536 2.034 RESID 7 (L): H 8.160 8.160 8.656 -0.496 N HA C CA CB H RESID 4 (T): -2.040 -0.142 ----- -1.828 9.378 0.231 RESID 5 (T): -0.270 0.078 ----- -1.002 6.904 0.617 RESID 6 (P): ----- 0.214 ----- -0.874 1.832 ----- RESID 7 (L): 1.184 0.167 ----- 0.058 2.034 -0.496 DATA CS_STAT_INFO N RMS: 1.206 ppm Count: 4 Average Difference: 0.175 +/- 1.378 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 5 Average Difference: -0.024 +/- 0.184 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: 1.156 ppm Count: 5 Average Difference: 0.980 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 6.394 ppm Count: 5 Average Difference: -5.595 +/- 3.459 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 4 Average Difference: -0.052 +/- 0.480 ppm