For BMRB entry 19578: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.057 -0.997 RESID 4 (S): HA 4.360 4.360 4.515 -0.155 RESID 4 (S): CA 59.100 59.100 59.244 -0.144 RESID 4 (S): CB 62.980 62.980 63.809 -0.829 RESID 4 (S): H 8.450 8.450 8.308 0.142 RESID 5 (D): N 123.200 123.200 121.632 1.568 RESID 5 (D): HA 4.880 4.880 5.016 -0.136 RESID 5 (D): CA 51.890 51.890 52.251 -0.361 RESID 5 (D): CB 42.740 42.740 42.759 -0.019 RESID 5 (D): H 7.620 7.620 7.720 -0.100 RESID 6 (P): HA 4.460 4.460 4.581 -0.121 RESID 6 (P): CA 64.360 64.360 63.167 1.193 RESID 6 (P): CB 32.270 32.270 32.029 0.241 RESID 10 (Y): N 119.390 119.390 122.344 -2.954 RESID 10 (Y): HA 4.540 4.540 4.542 -0.002 RESID 10 (Y): CA 57.670 57.670 56.298 1.372 RESID 10 (Y): CB 38.430 38.430 38.843 -0.413 RESID 10 (Y): H 8.030 8.030 7.295 0.735 RESID 11 (D): N 119.160 119.160 118.132 1.028 RESID 11 (D): HA 4.460 4.460 4.461 -0.001 RESID 11 (D): CA 54.620 54.620 55.948 -1.328 RESID 11 (D): CB 40.340 40.340 40.868 -0.528 RESID 11 (D): H 8.360 8.360 8.504 -0.144 RESID 12 (H): N 115.970 115.970 110.955 5.015 RESID 12 (H): HA 5.110 5.110 4.729 0.381 RESID 12 (H): CA 53.490 53.490 54.272 -0.782 RESID 12 (H): CB 28.810 28.810 29.167 -0.357 RESID 12 (H): H 7.770 7.770 7.816 -0.046 RESID 13 (P): HA 4.450 4.450 4.471 -0.022 RESID 13 (P): CA 64.040 64.040 63.875 0.165 RESID 13 (P): CB 32.040 32.040 32.011 0.029 RESID 14 (E): HA 4.370 4.370 4.476 -0.106 RESID 14 (E): CA 56.520 56.520 55.747 0.773 RESID 14 (E): CB 29.760 29.760 30.298 -0.538 RESID 14 (E): H 9.060 9.060 7.759 1.301 RESID 15 (I): N 122.650 122.650 122.433 0.217 RESID 15 (I): HA 4.150 4.150 4.159 -0.009 RESID 15 (I): CA 61.170 61.170 60.372 0.798 RESID 15 (I): CB 38.110 38.110 34.847 3.263 RESID 15 (I): H 8.130 8.130 8.672 -0.542 N HA C CA CB H RESID 5 (D): 1.568 -0.136 ----- -0.361 -0.019 -0.100 RESID 6 (P): ----- -0.121 ----- 1.193 0.241 ----- RESID 10 (Y): -2.954 -0.002 ----- 1.372 -0.413 0.735 RESID 11 (D): 1.028 -0.001 ----- -1.328 -0.528 -0.144 RESID 12 (H): 5.015 0.381 ----- -0.782 -0.357 -0.046 RESID 13 (P): ----- -0.022 ----- 0.165 0.029 ----- RESID 14 (E): ----- -0.106 ----- 0.773 -0.538 1.301 RESID 15 (I): 0.217 -0.009 ----- 0.798 3.263 -0.542 DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 6 Average Difference: -0.646 +/- 2.681 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 9 Average Difference: 0.019 +/- 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: 0.888 ppm Count: 9 Average Difference: -0.187 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 1.167 ppm Count: 9 Average Difference: -0.094 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 7 Average Difference: -0.192 +/- 0.622 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.414 -1.354 RESID 4 (S): HA 4.360 4.360 4.452 -0.092 RESID 4 (S): CA 59.100 59.100 58.937 0.163 RESID 4 (S): CB 62.980 62.980 63.487 -0.507 RESID 4 (S): H 8.450 8.450 8.332 0.118 RESID 5 (D): N 123.200 123.200 122.088 1.112 RESID 5 (D): HA 4.880 4.880 5.019 -0.139 RESID 5 (D): CA 51.890 51.890 52.873 -0.983 RESID 5 (D): CB 42.740 42.740 41.731 1.009 RESID 5 (D): H 7.620 7.620 7.701 -0.081 RESID 6 (P): HA 4.460 4.460 4.360 0.100 RESID 6 (P): CA 64.360 64.360 63.554 0.806 RESID 6 (P): CB 32.270 32.270 31.840 0.430 RESID 10 (Y): N 119.390 119.390 120.457 -1.067 RESID 10 (Y): HA 4.540 4.540 4.656 -0.116 RESID 10 (Y): CA 57.670 57.670 55.887 1.783 RESID 10 (Y): CB 38.430 38.430 38.951 -0.521 RESID 10 (Y): H 8.030 8.030 7.223 0.807 RESID 11 (D): N 119.160 119.160 118.336 0.824 RESID 11 (D): HA 4.460 4.460 4.398 0.062 RESID 11 (D): CA 54.620 54.620 55.525 -0.905 RESID 11 (D): CB 40.340 40.340 40.644 -0.304 RESID 11 (D): H 8.360 8.360 8.426 -0.066 RESID 12 (H): N 115.970 115.970 111.142 4.828 RESID 12 (H): HA 5.110 5.110 4.810 0.300 RESID 12 (H): CA 53.490 53.490 54.898 -1.408 RESID 12 (H): CB 28.810 28.810 29.344 -0.534 RESID 12 (H): H 7.770 7.770 7.933 -0.163 RESID 13 (P): HA 4.450 4.450 4.371 0.079 RESID 13 (P): CA 64.040 64.040 62.653 1.387 RESID 13 (P): CB 32.040 32.040 31.466 0.574 RESID 14 (E): HA 4.370 4.370 4.068 0.302 RESID 14 (E): CA 56.520 56.520 56.418 0.102 RESID 14 (E): CB 29.760 29.760 30.421 -0.660 RESID 14 (E): H 9.060 9.060 7.859 1.201 RESID 15 (I): N 122.650 122.650 123.648 -0.998 RESID 15 (I): HA 4.150 4.150 3.904 0.246 RESID 15 (I): CA 61.170 61.170 61.301 -0.131 RESID 15 (I): CB 38.110 38.110 35.187 2.923 RESID 15 (I): H 8.130 8.130 8.375 -0.245 N HA C CA CB H RESID 5 (D): 1.112 -0.139 ----- -0.983 1.009 -0.081 RESID 6 (P): ----- 0.100 ----- 0.806 0.430 ----- RESID 10 (Y): -1.067 -0.116 ----- 1.783 -0.521 0.807 RESID 11 (D): 0.824 0.062 ----- -0.905 -0.304 -0.066 RESID 12 (H): 4.828 0.300 ----- -1.408 -0.534 -0.163 RESID 13 (P): ----- 0.079 ----- 1.387 0.574 ----- RESID 14 (E): ----- 0.302 ----- 0.102 -0.660 1.201 RESID 15 (I): -0.998 0.246 ----- -0.131 2.923 -0.245 DATA CS_STAT_INFO N RMS: 2.206 ppm Count: 6 Average Difference: -0.558 +/- 2.338 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 9 Average Difference: -0.082 +/- 0.174 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: 1.031 ppm Count: 9 Average Difference: -0.091 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 9 Average Difference: -0.268 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 7 Average Difference: -0.225 +/- 0.556 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.365 -1.305 RESID 4 (S): HA 4.360 4.360 4.367 -0.007 RESID 4 (S): CA 59.100 59.100 59.005 0.095 RESID 4 (S): CB 62.980 62.980 63.522 -0.542 RESID 4 (S): H 8.450 8.450 8.265 0.185 RESID 5 (D): N 123.200 123.200 124.478 -1.278 RESID 5 (D): HA 4.880 4.880 5.001 -0.121 RESID 5 (D): CA 51.890 51.890 52.399 -0.509 RESID 5 (D): CB 42.740 42.740 42.578 0.162 RESID 5 (D): H 7.620 7.620 7.956 -0.336 RESID 6 (P): HA 4.460 4.460 4.575 -0.115 RESID 6 (P): CA 64.360 64.360 63.028 1.332 RESID 6 (P): CB 32.270 32.270 32.052 0.218 RESID 10 (Y): N 119.390 119.390 121.700 -2.310 RESID 10 (Y): HA 4.540 4.540 4.755 -0.215 RESID 10 (Y): CA 57.670 57.670 55.725 1.945 RESID 10 (Y): CB 38.430 38.430 38.836 -0.406 RESID 10 (Y): H 8.030 8.030 7.268 0.762 RESID 11 (D): N 119.160 119.160 119.135 0.025 RESID 11 (D): HA 4.460 4.460 4.515 -0.055 RESID 11 (D): CA 54.620 54.620 55.373 -0.753 RESID 11 (D): CB 40.340 40.340 40.614 -0.274 RESID 11 (D): H 8.360 8.360 8.507 -0.147 RESID 12 (H): N 115.970 115.970 112.756 3.214 RESID 12 (H): HA 5.110 5.110 4.833 0.277 RESID 12 (H): CA 53.490 53.490 53.427 0.063 RESID 12 (H): CB 28.810 28.810 29.022 -0.212 RESID 12 (H): H 7.770 7.770 7.901 -0.131 RESID 13 (P): HA 4.450 4.450 4.253 0.197 RESID 13 (P): CA 64.040 64.040 62.767 1.272 RESID 13 (P): CB 32.040 32.040 32.006 0.034 RESID 14 (E): HA 4.370 4.370 4.157 0.213 RESID 14 (E): CA 56.520 56.520 57.000 -0.480 RESID 14 (E): CB 29.760 29.760 29.091 0.669 RESID 14 (E): H 9.060 9.060 8.855 0.205 RESID 15 (I): N 122.650 122.650 115.059 7.591 RESID 15 (I): HA 4.150 4.150 3.634 0.516 RESID 15 (I): CA 61.170 61.170 61.794 -0.624 RESID 15 (I): CB 38.110 38.110 35.533 2.577 RESID 15 (I): H 8.130 8.130 7.851 0.279 N HA C CA CB H RESID 5 (D): -1.278 -0.121 ----- -0.509 0.162 -0.336 RESID 6 (P): ----- -0.115 ----- 1.332 0.218 ----- RESID 10 (Y): -2.310 -0.215 ----- 1.945 -0.406 0.762 RESID 11 (D): 0.025 -0.055 ----- -0.753 -0.274 -0.147 RESID 12 (H): 3.214 0.277 ----- 0.063 -0.212 -0.131 RESID 13 (P): ----- 0.197 ----- 1.272 0.034 ----- RESID 14 (E): ----- 0.213 ----- -0.480 0.669 0.205 RESID 15 (I): 7.591 0.516 ----- -0.624 2.577 0.279 DATA CS_STAT_INFO N RMS: 3.574 ppm Count: 6 Average Difference: -0.990 +/- 3.762 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 9 Average Difference: -0.077 +/- 0.238 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: 0.979 ppm Count: 9 Average Difference: -0.260 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 9 Average Difference: -0.247 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 7 Average Difference: -0.117 +/- 0.363 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 117.097 -2.037 RESID 4 (S): HA 4.360 4.360 4.497 -0.137 RESID 4 (S): CA 59.100 59.100 59.071 0.029 RESID 4 (S): CB 62.980 62.980 63.945 -0.965 RESID 4 (S): H 8.450 8.450 8.355 0.095 RESID 5 (D): N 123.200 123.200 122.560 0.640 RESID 5 (D): HA 4.880 4.880 4.984 -0.104 RESID 5 (D): CA 51.890 51.890 52.156 -0.266 RESID 5 (D): CB 42.740 42.740 42.545 0.195 RESID 5 (D): H 7.620 7.620 7.892 -0.272 RESID 6 (P): HA 4.460 4.460 4.856 -0.396 RESID 6 (P): CA 64.360 64.360 63.064 1.296 RESID 6 (P): CB 32.270 32.270 32.200 0.070 RESID 10 (Y): N 119.390 119.390 119.299 0.091 RESID 10 (Y): HA 4.540 4.540 4.778 -0.238 RESID 10 (Y): CA 57.670 57.670 55.244 2.426 RESID 10 (Y): CB 38.430 38.430 39.382 -0.952 RESID 10 (Y): H 8.030 8.030 6.921 1.109 RESID 11 (D): N 119.160 119.160 119.194 -0.034 RESID 11 (D): HA 4.460 4.460 4.527 -0.067 RESID 11 (D): CA 54.620 54.620 55.306 -0.686 RESID 11 (D): CB 40.340 40.340 40.603 -0.263 RESID 11 (D): H 8.360 8.360 8.501 -0.141 RESID 12 (H): N 115.970 115.970 114.323 1.647 RESID 12 (H): HA 5.110 5.110 4.839 0.271 RESID 12 (H): CA 53.490 53.490 54.098 -0.608 RESID 12 (H): CB 28.810 28.810 29.984 -1.174 RESID 12 (H): H 7.770 7.770 8.249 -0.479 RESID 13 (P): HA 4.450 4.450 4.604 -0.154 RESID 13 (P): CA 64.040 64.040 62.573 1.467 RESID 13 (P): CB 32.040 32.040 32.805 -0.765 RESID 14 (E): HA 4.370 4.370 4.406 -0.036 RESID 14 (E): CA 56.520 56.520 56.080 0.440 RESID 14 (E): CB 29.760 29.760 31.383 -1.623 RESID 14 (E): H 9.060 9.060 8.302 0.758 RESID 15 (I): N 122.650 122.650 122.503 0.147 RESID 15 (I): HA 4.150 4.150 3.786 0.364 RESID 15 (I): CA 61.170 61.170 62.207 -1.037 RESID 15 (I): CB 38.110 38.110 36.080 2.030 RESID 15 (I): H 8.130 8.130 8.898 -0.768 N HA C CA CB H RESID 5 (D): 0.640 -0.104 ----- -0.266 0.195 -0.272 RESID 6 (P): ----- -0.396 ----- 1.296 0.070 ----- RESID 10 (Y): 0.091 -0.238 ----- 2.426 -0.952 1.109 RESID 11 (D): -0.034 -0.067 ----- -0.686 -0.263 -0.141 RESID 12 (H): 1.647 0.271 ----- -0.608 -1.174 -0.479 RESID 13 (P): ----- -0.154 ----- 1.467 -0.765 ----- RESID 14 (E): ----- -0.036 ----- 0.440 -1.623 0.758 RESID 15 (I): 0.147 0.364 ----- -1.037 2.030 -0.768 DATA CS_STAT_INFO N RMS: 1.103 ppm Count: 6 Average Difference: -0.076 +/- 1.206 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 9 Average Difference: 0.055 +/- 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: 1.150 ppm Count: 9 Average Difference: -0.340 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 9 Average Difference: 0.383 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 7 Average Difference: -0.043 +/- 0.672 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.230 -1.170 RESID 4 (S): HA 4.360 4.360 4.542 -0.182 RESID 4 (S): CA 59.100 59.100 59.088 0.012 RESID 4 (S): CB 62.980 62.980 63.888 -0.908 RESID 4 (S): H 8.450 8.450 8.417 0.033 RESID 5 (D): N 123.200 123.200 124.590 -1.390 RESID 5 (D): HA 4.880 4.880 5.070 -0.190 RESID 5 (D): CA 51.890 51.890 52.150 -0.260 RESID 5 (D): CB 42.740 42.740 41.787 0.953 RESID 5 (D): H 7.620 7.620 8.116 -0.496 RESID 6 (P): HA 4.460 4.460 4.401 0.059 RESID 6 (P): CA 64.360 64.360 63.555 0.805 RESID 6 (P): CB 32.270 32.270 31.914 0.356 RESID 10 (Y): N 119.390 119.390 122.404 -3.014 RESID 10 (Y): HA 4.540 4.540 4.667 -0.127 RESID 10 (Y): CA 57.670 57.670 56.824 0.846 RESID 10 (Y): CB 38.430 38.430 38.923 -0.493 RESID 10 (Y): H 8.030 8.030 7.059 0.971 RESID 11 (D): N 119.160 119.160 118.695 0.465 RESID 11 (D): HA 4.460 4.460 4.510 -0.050 RESID 11 (D): CA 54.620 54.620 55.438 -0.818 RESID 11 (D): CB 40.340 40.340 40.627 -0.287 RESID 11 (D): H 8.360 8.360 8.433 -0.073 RESID 12 (H): N 115.970 115.970 111.962 4.008 RESID 12 (H): HA 5.110 5.110 4.820 0.290 RESID 12 (H): CA 53.490 53.490 53.927 -0.437 RESID 12 (H): CB 28.810 28.810 29.106 -0.296 RESID 12 (H): H 7.770 7.770 7.863 -0.093 RESID 13 (P): HA 4.450 4.450 4.706 -0.256 RESID 13 (P): CA 64.040 64.040 62.493 1.547 RESID 13 (P): CB 32.040 32.040 32.346 -0.306 RESID 14 (E): HA 4.370 4.370 4.268 0.102 RESID 14 (E): CA 56.520 56.520 55.926 0.594 RESID 14 (E): CB 29.760 29.760 27.794 1.966 RESID 14 (E): H 9.060 9.060 8.770 0.290 RESID 15 (I): N 122.650 122.650 118.409 4.241 RESID 15 (I): HA 4.150 4.150 3.563 0.587 RESID 15 (I): CA 61.170 61.170 62.245 -1.075 RESID 15 (I): CB 38.110 38.110 35.370 2.740 RESID 15 (I): H 8.130 8.130 8.597 -0.467 N HA C CA CB H RESID 5 (D): -1.390 -0.190 ----- -0.260 0.953 -0.496 RESID 6 (P): ----- 0.059 ----- 0.805 0.356 ----- RESID 10 (Y): -3.014 -0.127 ----- 0.846 -0.493 0.971 RESID 11 (D): 0.465 -0.050 ----- -0.818 -0.287 -0.073 RESID 12 (H): 4.008 0.290 ----- -0.437 -0.296 -0.093 RESID 13 (P): ----- -0.256 ----- 1.547 -0.306 ----- RESID 14 (E): ----- 0.102 ----- 0.594 1.966 0.290 RESID 15 (I): 4.241 0.587 ----- -1.075 2.740 -0.467 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 6 Average Difference: -0.523 +/- 3.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 9 Average Difference: -0.026 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 9 Average Difference: -0.135 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 9 Average Difference: -0.414 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 7 Average Difference: -0.024 +/- 0.500 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 117.702 -2.642 RESID 4 (S): HA 4.360 4.360 4.368 -0.008 RESID 4 (S): CA 59.100 59.100 58.742 0.358 RESID 4 (S): CB 62.980 62.980 63.491 -0.511 RESID 4 (S): H 8.450 8.450 8.438 0.012 RESID 5 (D): N 123.200 123.200 123.993 -0.793 RESID 5 (D): HA 4.880 4.880 4.935 -0.055 RESID 5 (D): CA 51.890 51.890 52.197 -0.307 RESID 5 (D): CB 42.740 42.740 42.097 0.643 RESID 5 (D): H 7.620 7.620 7.926 -0.306 RESID 6 (P): HA 4.460 4.460 4.535 -0.075 RESID 6 (P): CA 64.360 64.360 63.079 1.281 RESID 6 (P): CB 32.270 32.270 32.069 0.201 RESID 10 (Y): N 119.390 119.390 121.234 -1.844 RESID 10 (Y): HA 4.540 4.540 4.713 -0.173 RESID 10 (Y): CA 57.670 57.670 56.936 0.734 RESID 10 (Y): CB 38.430 38.430 39.074 -0.644 RESID 10 (Y): H 8.030 8.030 7.127 0.903 RESID 11 (D): N 119.160 119.160 118.548 0.612 RESID 11 (D): HA 4.460 4.460 4.642 -0.182 RESID 11 (D): CA 54.620 54.620 55.014 -0.394 RESID 11 (D): CB 40.340 40.340 40.733 -0.394 RESID 11 (D): H 8.360 8.360 8.889 -0.529 RESID 12 (H): N 115.970 115.970 114.172 1.798 RESID 12 (H): HA 5.110 5.110 4.788 0.322 RESID 12 (H): CA 53.490 53.490 54.529 -1.039 RESID 12 (H): CB 28.810 28.810 29.832 -1.022 RESID 12 (H): H 7.770 7.770 8.317 -0.547 RESID 13 (P): HA 4.450 4.450 4.856 -0.406 RESID 13 (P): CA 64.040 64.040 63.704 0.336 RESID 13 (P): CB 32.040 32.040 32.666 -0.625 RESID 14 (E): HA 4.370 4.370 4.427 -0.057 RESID 14 (E): CA 56.520 56.520 56.187 0.333 RESID 14 (E): CB 29.760 29.760 30.655 -0.895 RESID 14 (E): H 9.060 9.060 8.308 0.752 RESID 15 (I): N 122.650 122.650 121.076 1.574 RESID 15 (I): HA 4.150 4.150 4.171 -0.021 RESID 15 (I): CA 61.170 61.170 61.399 -0.229 RESID 15 (I): CB 38.110 38.110 37.576 0.534 RESID 15 (I): H 8.130 8.130 8.113 0.017 N HA C CA CB H RESID 5 (D): -0.793 -0.055 ----- -0.307 0.643 -0.306 RESID 6 (P): ----- -0.075 ----- 1.281 0.201 ----- RESID 10 (Y): -1.844 -0.173 ----- 0.734 -0.644 0.903 RESID 11 (D): 0.612 -0.182 ----- -0.394 -0.394 -0.529 RESID 12 (H): 1.798 0.322 ----- -1.039 -1.022 -0.547 RESID 13 (P): ----- -0.406 ----- 0.336 -0.625 ----- RESID 14 (E): ----- -0.057 ----- 0.333 -0.895 0.752 RESID 15 (I): 1.574 -0.021 ----- -0.229 0.534 0.017 DATA CS_STAT_INFO N RMS: 1.688 ppm Count: 6 Average Difference: 0.216 +/- 1.834 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 9 Average Difference: 0.073 +/- 0.193 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: 0.659 ppm Count: 9 Average Difference: -0.119 +/- 0.688 ppm DATA CS_STAT_INFO CB RMS: 0.650 ppm Count: 9 Average Difference: 0.301 +/- 0.611 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 7 Average Difference: -0.043 +/- 0.583 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 115.674 -0.614 RESID 4 (S): HA 4.360 4.360 4.534 -0.174 RESID 4 (S): CA 59.100 59.100 59.291 -0.191 RESID 4 (S): CB 62.980 62.980 63.894 -0.914 RESID 4 (S): H 8.450 8.450 8.138 0.312 RESID 5 (D): N 123.200 123.200 123.769 -0.569 RESID 5 (D): HA 4.880 4.880 5.033 -0.153 RESID 5 (D): CA 51.890 51.890 51.030 0.860 RESID 5 (D): CB 42.740 42.740 41.648 1.092 RESID 5 (D): H 7.620 7.620 7.747 -0.127 RESID 6 (P): HA 4.460 4.460 4.618 -0.158 RESID 6 (P): CA 64.360 64.360 63.529 0.831 RESID 6 (P): CB 32.270 32.270 31.826 0.444 RESID 10 (Y): N 119.390 119.390 120.545 -1.155 RESID 10 (Y): HA 4.540 4.540 4.596 -0.056 RESID 10 (Y): CA 57.670 57.670 56.267 1.403 RESID 10 (Y): CB 38.430 38.430 38.612 -0.182 RESID 10 (Y): H 8.030 8.030 7.255 0.775 RESID 11 (D): N 119.160 119.160 119.601 -0.441 RESID 11 (D): HA 4.460 4.460 4.577 -0.117 RESID 11 (D): CA 54.620 54.620 55.196 -0.576 RESID 11 (D): CB 40.340 40.340 40.886 -0.546 RESID 11 (D): H 8.360 8.360 8.562 -0.202 RESID 12 (H): N 115.970 115.970 113.752 2.218 RESID 12 (H): HA 5.110 5.110 4.772 0.338 RESID 12 (H): CA 53.490 53.490 54.544 -1.054 RESID 12 (H): CB 28.810 28.810 29.767 -0.957 RESID 12 (H): H 7.770 7.770 8.233 -0.463 RESID 13 (P): HA 4.450 4.450 4.502 -0.052 RESID 13 (P): CA 64.040 64.040 63.086 0.954 RESID 13 (P): CB 32.040 32.040 31.329 0.711 RESID 14 (E): HA 4.370 4.370 4.042 0.328 RESID 14 (E): CA 56.520 56.520 56.958 -0.438 RESID 14 (E): CB 29.760 29.760 29.448 0.312 RESID 14 (E): H 9.060 9.060 8.376 0.684 RESID 15 (I): N 122.650 122.650 115.639 7.011 RESID 15 (I): HA 4.150 4.150 3.718 0.432 RESID 15 (I): CA 61.170 61.170 61.454 -0.284 RESID 15 (I): CB 38.110 38.110 35.605 2.505 RESID 15 (I): H 8.130 8.130 7.918 0.212 N HA C CA CB H RESID 5 (D): -0.569 -0.153 ----- 0.860 1.092 -0.127 RESID 6 (P): ----- -0.158 ----- 0.831 0.444 ----- RESID 10 (Y): -1.155 -0.056 ----- 1.403 -0.182 0.775 RESID 11 (D): -0.441 -0.117 ----- -0.576 -0.546 -0.202 RESID 12 (H): 2.218 0.338 ----- -1.054 -0.957 -0.463 RESID 13 (P): ----- -0.052 ----- 0.954 0.711 ----- RESID 14 (E): ----- 0.328 ----- -0.438 0.312 0.684 RESID 15 (I): 7.011 0.432 ----- -0.284 2.505 0.212 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 6 Average Difference: -1.075 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 9 Average Difference: -0.043 +/- 0.247 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: 0.821 ppm Count: 9 Average Difference: -0.167 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 9 Average Difference: -0.274 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 7 Average Difference: -0.170 +/- 0.461 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 115.844 -0.784 RESID 4 (S): HA 4.360 4.360 4.440 -0.080 RESID 4 (S): CA 59.100 59.100 58.854 0.246 RESID 4 (S): CB 62.980 62.980 63.767 -0.787 RESID 4 (S): H 8.450 8.450 8.501 -0.051 RESID 5 (D): N 123.200 123.200 122.852 0.348 RESID 5 (D): HA 4.880 4.880 5.037 -0.157 RESID 5 (D): CA 51.890 51.890 52.153 -0.263 RESID 5 (D): CB 42.740 42.740 41.538 1.202 RESID 5 (D): H 7.620 7.620 7.902 -0.282 RESID 6 (P): HA 4.460 4.460 4.216 0.244 RESID 6 (P): CA 64.360 64.360 63.468 0.893 RESID 6 (P): CB 32.270 32.270 32.040 0.230 RESID 10 (Y): N 119.390 119.390 121.295 -1.905 RESID 10 (Y): HA 4.540 4.540 4.574 -0.034 RESID 10 (Y): CA 57.670 57.670 57.283 0.387 RESID 10 (Y): CB 38.430 38.430 39.100 -0.670 RESID 10 (Y): H 8.030 8.030 7.823 0.207 RESID 11 (D): N 119.160 119.160 118.809 0.351 RESID 11 (D): HA 4.460 4.460 4.552 -0.092 RESID 11 (D): CA 54.620 54.620 55.658 -1.038 RESID 11 (D): CB 40.340 40.340 40.740 -0.401 RESID 11 (D): H 8.360 8.360 8.558 -0.198 RESID 12 (H): N 115.970 115.970 113.551 2.419 RESID 12 (H): HA 5.110 5.110 4.811 0.299 RESID 12 (H): CA 53.490 53.490 54.513 -1.023 RESID 12 (H): CB 28.810 28.810 29.676 -0.866 RESID 12 (H): H 7.770 7.770 8.270 -0.500 RESID 13 (P): HA 4.450 4.450 4.375 0.075 RESID 13 (P): CA 64.040 64.040 63.658 0.382 RESID 13 (P): CB 32.040 32.040 31.918 0.123 RESID 14 (E): HA 4.370 4.370 4.070 0.300 RESID 14 (E): CA 56.520 56.520 56.724 -0.204 RESID 14 (E): CB 29.760 29.760 30.330 -0.570 RESID 14 (E): H 9.060 9.060 8.110 0.950 RESID 15 (I): N 122.650 122.650 123.343 -0.693 RESID 15 (I): HA 4.150 4.150 4.017 0.133 RESID 15 (I): CA 61.170 61.170 61.624 -0.454 RESID 15 (I): CB 38.110 38.110 36.113 1.997 RESID 15 (I): H 8.130 8.130 8.284 -0.154 N HA C CA CB H RESID 5 (D): 0.348 -0.157 ----- -0.263 1.202 -0.282 RESID 6 (P): ----- 0.244 ----- 0.893 0.230 ----- RESID 10 (Y): -1.905 -0.034 ----- 0.387 -0.670 0.207 RESID 11 (D): 0.351 -0.092 ----- -1.038 -0.401 -0.198 RESID 12 (H): 2.419 0.299 ----- -1.023 -0.866 -0.500 RESID 13 (P): ----- 0.075 ----- 0.382 0.123 ----- RESID 14 (E): ----- 0.300 ----- -0.204 -0.570 0.950 RESID 15 (I): -0.693 0.133 ----- -0.454 1.997 -0.154 DATA CS_STAT_INFO N RMS: 1.343 ppm Count: 6 Average Difference: 0.044 +/- 1.470 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 9 Average Difference: -0.076 +/- 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: 0.632 ppm Count: 9 Average Difference: 0.119 +/- 0.658 ppm DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 9 Average Difference: -0.029 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 7 Average Difference: 0.004 +/- 0.473 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.321 -1.261 RESID 4 (S): HA 4.360 4.360 4.624 -0.264 RESID 4 (S): CA 59.100 59.100 59.170 -0.070 RESID 4 (S): CB 62.980 62.980 63.820 -0.840 RESID 4 (S): H 8.450 8.450 8.534 -0.084 RESID 5 (D): N 123.200 123.200 123.219 -0.019 RESID 5 (D): HA 4.880 4.880 5.105 -0.225 RESID 5 (D): CA 51.890 51.890 52.017 -0.127 RESID 5 (D): CB 42.740 42.740 42.039 0.701 RESID 5 (D): H 7.620 7.620 7.941 -0.321 RESID 6 (P): HA 4.460 4.460 4.724 -0.264 RESID 6 (P): CA 64.360 64.360 63.526 0.834 RESID 6 (P): CB 32.270 32.270 32.020 0.250 RESID 10 (Y): N 119.390 119.390 120.681 -1.291 RESID 10 (Y): HA 4.540 4.540 4.601 -0.061 RESID 10 (Y): CA 57.670 57.670 56.256 1.414 RESID 10 (Y): CB 38.430 38.430 38.780 -0.350 RESID 10 (Y): H 8.030 8.030 7.119 0.911 RESID 11 (D): N 119.160 119.160 119.592 -0.432 RESID 11 (D): HA 4.460 4.460 4.597 -0.137 RESID 11 (D): CA 54.620 54.620 55.324 -0.704 RESID 11 (D): CB 40.340 40.340 40.986 -0.645 RESID 11 (D): H 8.360 8.360 8.628 -0.268 RESID 12 (H): N 115.970 115.970 114.449 1.521 RESID 12 (H): HA 5.110 5.110 4.822 0.288 RESID 12 (H): CA 53.490 53.490 53.335 0.155 RESID 12 (H): CB 28.810 28.810 29.581 -0.770 RESID 12 (H): H 7.770 7.770 7.996 -0.226 RESID 13 (P): HA 4.450 4.450 4.500 -0.050 RESID 13 (P): CA 64.040 64.040 62.246 1.794 RESID 13 (P): CB 32.040 32.040 32.280 -0.240 RESID 14 (E): HA 4.370 4.370 4.341 0.029 RESID 14 (E): CA 56.520 56.520 55.607 0.913 RESID 14 (E): CB 29.760 29.760 29.237 0.523 RESID 14 (E): H 9.060 9.060 8.545 0.515 RESID 15 (I): N 122.650 122.650 123.810 -1.160 RESID 15 (I): HA 4.150 4.150 3.608 0.542 RESID 15 (I): CA 61.170 61.170 62.001 -0.831 RESID 15 (I): CB 38.110 38.110 36.261 1.849 RESID 15 (I): H 8.130 8.130 8.729 -0.599 N HA C CA CB H RESID 5 (D): -0.019 -0.225 ----- -0.127 0.701 -0.321 RESID 6 (P): ----- -0.264 ----- 0.834 0.250 ----- RESID 10 (Y): -1.291 -0.061 ----- 1.414 -0.350 0.911 RESID 11 (D): -0.432 -0.137 ----- -0.704 -0.645 -0.268 RESID 12 (H): 1.521 0.288 ----- 0.155 -0.770 -0.226 RESID 13 (P): ----- -0.050 ----- 1.794 -0.240 ----- RESID 14 (E): ----- 0.029 ----- 0.913 0.523 0.515 RESID 15 (I): -1.160 0.542 ----- -0.831 1.849 -0.599 DATA CS_STAT_INFO N RMS: 1.088 ppm Count: 6 Average Difference: 0.440 +/- 1.090 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 9 Average Difference: 0.016 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 9 Average Difference: -0.375 +/- 0.916 ppm DATA CS_STAT_INFO CB RMS: 0.826 ppm Count: 9 Average Difference: -0.053 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 7 Average Difference: 0.010 +/- 0.530 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.573 -1.513 RESID 4 (S): HA 4.360 4.360 4.478 -0.118 RESID 4 (S): CA 59.100 59.100 59.711 -0.611 RESID 4 (S): CB 62.980 62.980 64.001 -1.021 RESID 4 (S): H 8.450 8.450 8.368 0.082 RESID 5 (D): N 123.200 123.200 122.108 1.092 RESID 5 (D): HA 4.880 4.880 5.021 -0.141 RESID 5 (D): CA 51.890 51.890 51.516 0.374 RESID 5 (D): CB 42.740 42.740 43.705 -0.964 RESID 5 (D): H 7.620 7.620 7.734 -0.114 RESID 6 (P): HA 4.460 4.460 4.412 0.048 RESID 6 (P): CA 64.360 64.360 63.144 1.216 RESID 6 (P): CB 32.270 32.270 32.428 -0.158 RESID 10 (Y): N 119.390 119.390 122.086 -2.696 RESID 10 (Y): HA 4.540 4.540 4.613 -0.073 RESID 10 (Y): CA 57.670 57.670 56.061 1.609 RESID 10 (Y): CB 38.430 38.430 38.937 -0.507 RESID 10 (Y): H 8.030 8.030 7.145 0.885 RESID 11 (D): N 119.160 119.160 118.455 0.705 RESID 11 (D): HA 4.460 4.460 4.404 0.056 RESID 11 (D): CA 54.620 54.620 55.828 -1.208 RESID 11 (D): CB 40.340 40.340 40.675 -0.335 RESID 11 (D): H 8.360 8.360 8.461 -0.101 RESID 12 (H): N 115.970 115.970 110.996 4.974 RESID 12 (H): HA 5.110 5.110 4.864 0.246 RESID 12 (H): CA 53.490 53.490 54.509 -1.019 RESID 12 (H): CB 28.810 28.810 28.703 0.107 RESID 12 (H): H 7.770 7.770 7.862 -0.092 RESID 13 (P): HA 4.450 4.450 4.675 -0.225 RESID 13 (P): CA 64.040 64.040 62.996 1.044 RESID 13 (P): CB 32.040 32.040 29.405 2.635 RESID 14 (E): HA 4.370 4.370 4.019 0.351 RESID 14 (E): CA 56.520 56.520 57.499 -0.979 RESID 14 (E): CB 29.760 29.760 28.795 0.965 RESID 14 (E): H 9.060 9.060 8.842 0.218 RESID 15 (I): N 122.650 122.650 114.465 8.185 RESID 15 (I): HA 4.150 4.150 3.598 0.552 RESID 15 (I): CA 61.170 61.170 62.024 -0.854 RESID 15 (I): CB 38.110 38.110 35.018 3.092 RESID 15 (I): H 8.130 8.130 8.297 -0.167 N HA C CA CB H RESID 5 (D): 1.092 -0.141 ----- 0.374 -0.964 -0.114 RESID 6 (P): ----- 0.048 ----- 1.216 -0.158 ----- RESID 10 (Y): -2.696 -0.073 ----- 1.609 -0.507 0.885 RESID 11 (D): 0.705 0.056 ----- -1.208 -0.335 -0.101 RESID 12 (H): 4.974 0.246 ----- -1.019 0.107 -0.092 RESID 13 (P): ----- -0.225 ----- 1.044 2.635 ----- RESID 14 (E): ----- 0.351 ----- -0.979 0.965 0.218 RESID 15 (I): 8.185 0.552 ----- -0.854 3.092 -0.167 DATA CS_STAT_INFO N RMS: 4.143 ppm Count: 6 Average Difference: -1.791 +/- 4.092 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 9 Average Difference: -0.077 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 9 Average Difference: 0.048 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 9 Average Difference: -0.424 +/- 1.508 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 7 Average Difference: -0.101 +/- 0.371 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.814 -1.754 RESID 4 (S): HA 4.360 4.360 4.393 -0.033 RESID 4 (S): CA 59.100 59.100 59.142 -0.042 RESID 4 (S): CB 62.980 62.980 63.922 -0.942 RESID 4 (S): H 8.450 8.450 8.603 -0.153 RESID 5 (D): N 123.200 123.200 123.603 -0.403 RESID 5 (D): HA 4.880 4.880 5.034 -0.154 RESID 5 (D): CA 51.890 51.890 52.317 -0.427 RESID 5 (D): CB 42.740 42.740 43.198 -0.458 RESID 5 (D): H 7.620 7.620 7.813 -0.193 RESID 6 (P): HA 4.460 4.460 4.701 -0.241 RESID 6 (P): CA 64.360 64.360 62.993 1.367 RESID 6 (P): CB 32.270 32.270 32.224 0.046 RESID 10 (Y): N 119.390 119.390 121.154 -1.764 RESID 10 (Y): HA 4.540 4.540 4.694 -0.154 RESID 10 (Y): CA 57.670 57.670 56.117 1.553 RESID 10 (Y): CB 38.430 38.430 39.085 -0.655 RESID 10 (Y): H 8.030 8.030 7.151 0.879 RESID 11 (D): N 119.160 119.160 118.865 0.295 RESID 11 (D): HA 4.460 4.460 4.523 -0.063 RESID 11 (D): CA 54.620 54.620 55.871 -1.251 RESID 11 (D): CB 40.340 40.340 40.827 -0.487 RESID 11 (D): H 8.360 8.360 8.637 -0.277 RESID 12 (H): N 115.970 115.970 112.453 3.517 RESID 12 (H): HA 5.110 5.110 4.821 0.289 RESID 12 (H): CA 53.490 53.490 53.437 0.053 RESID 12 (H): CB 28.810 28.810 29.035 -0.225 RESID 12 (H): H 7.770 7.770 7.953 -0.183 RESID 13 (P): HA 4.450 4.450 4.087 0.363 RESID 13 (P): CA 64.040 64.040 62.345 1.695 RESID 13 (P): CB 32.040 32.040 32.131 -0.091 RESID 14 (E): HA 4.370 4.370 4.363 0.007 RESID 14 (E): CA 56.520 56.520 55.715 0.805 RESID 14 (E): CB 29.760 29.760 31.081 -1.321 RESID 14 (E): H 9.060 9.060 8.498 0.562 RESID 15 (I): N 122.650 122.650 121.946 0.704 RESID 15 (I): HA 4.150 4.150 3.694 0.456 RESID 15 (I): CA 61.170 61.170 61.157 0.013 RESID 15 (I): CB 38.110 38.110 35.634 2.476 RESID 15 (I): H 8.130 8.130 8.744 -0.614 N HA C CA CB H RESID 5 (D): -0.403 -0.154 ----- -0.427 -0.458 -0.193 RESID 6 (P): ----- -0.241 ----- 1.367 0.046 ----- RESID 10 (Y): -1.764 -0.154 ----- 1.553 -0.655 0.879 RESID 11 (D): 0.295 -0.063 ----- -1.251 -0.487 -0.277 RESID 12 (H): 3.517 0.289 ----- 0.053 -0.225 -0.183 RESID 13 (P): ----- 0.363 ----- 1.695 -0.091 ----- RESID 14 (E): ----- 0.007 ----- 0.805 -1.321 0.562 RESID 15 (I): 0.704 0.456 ----- 0.013 2.476 -0.614 DATA CS_STAT_INFO N RMS: 1.794 ppm Count: 6 Average Difference: -0.099 +/- 1.962 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 9 Average Difference: -0.052 +/- 0.252 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: 1.030 ppm Count: 9 Average Difference: -0.418 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 9 Average Difference: 0.184 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 7 Average Difference: -0.003 +/- 0.522 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.170 -1.110 RESID 4 (S): HA 4.360 4.360 4.581 -0.221 RESID 4 (S): CA 59.100 59.100 59.085 0.015 RESID 4 (S): CB 62.980 62.980 63.738 -0.758 RESID 4 (S): H 8.450 8.450 8.329 0.121 RESID 5 (D): N 123.200 123.200 122.573 0.627 RESID 5 (D): HA 4.880 4.880 5.176 -0.296 RESID 5 (D): CA 51.890 51.890 51.395 0.495 RESID 5 (D): CB 42.740 42.740 41.755 0.985 RESID 5 (D): H 7.620 7.620 7.791 -0.171 RESID 6 (P): HA 4.460 4.460 4.291 0.169 RESID 6 (P): CA 64.360 64.360 63.691 0.669 RESID 6 (P): CB 32.270 32.270 32.015 0.255 RESID 10 (Y): N 119.390 119.390 121.218 -1.828 RESID 10 (Y): HA 4.540 4.540 4.751 -0.211 RESID 10 (Y): CA 57.670 57.670 56.358 1.312 RESID 10 (Y): CB 38.430 38.430 38.888 -0.458 RESID 10 (Y): H 8.030 8.030 7.108 0.922 RESID 11 (D): N 119.160 119.160 119.764 -0.604 RESID 11 (D): HA 4.460 4.460 4.634 -0.174 RESID 11 (D): CA 54.620 54.620 54.827 -0.207 RESID 11 (D): CB 40.340 40.340 40.946 -0.606 RESID 11 (D): H 8.360 8.360 8.592 -0.232 RESID 12 (H): N 115.970 115.970 112.037 3.933 RESID 12 (H): HA 5.110 5.110 4.991 0.119 RESID 12 (H): CA 53.490 53.490 54.269 -0.779 RESID 12 (H): CB 28.810 28.810 29.890 -1.080 RESID 12 (H): H 7.770 7.770 8.100 -0.330 RESID 13 (P): HA 4.450 4.450 4.466 -0.016 RESID 13 (P): CA 64.040 64.040 63.644 0.396 RESID 13 (P): CB 32.040 32.040 32.171 -0.131 RESID 14 (E): HA 4.370 4.370 4.068 0.302 RESID 14 (E): CA 56.520 56.520 56.389 0.131 RESID 14 (E): CB 29.760 29.760 29.809 -0.049 RESID 14 (E): H 9.060 9.060 8.201 0.859 RESID 15 (I): N 122.650 122.650 118.919 3.731 RESID 15 (I): HA 4.150 4.150 3.831 0.319 RESID 15 (I): CA 61.170 61.170 61.665 -0.495 RESID 15 (I): CB 38.110 38.110 35.886 2.224 RESID 15 (I): H 8.130 8.130 8.115 0.015 N HA C CA CB H RESID 5 (D): 0.627 -0.296 ----- 0.495 0.985 -0.171 RESID 6 (P): ----- 0.169 ----- 0.669 0.255 ----- RESID 10 (Y): -1.828 -0.211 ----- 1.312 -0.458 0.922 RESID 11 (D): -0.604 -0.174 ----- -0.207 -0.606 -0.232 RESID 12 (H): 3.933 0.119 ----- -0.779 -1.080 -0.330 RESID 13 (P): ----- -0.016 ----- 0.396 -0.131 ----- RESID 14 (E): ----- 0.302 ----- 0.131 -0.049 0.859 RESID 15 (I): 3.731 0.319 ----- -0.495 2.224 0.015 DATA CS_STAT_INFO N RMS: 2.406 ppm Count: 6 Average Difference: -0.792 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 9 Average Difference: 0.001 +/- 0.236 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: 0.622 ppm Count: 9 Average Difference: -0.171 +/- 0.634 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 9 Average Difference: -0.042 +/- 1.019 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 7 Average Difference: -0.169 +/- 0.516 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.736 -1.676 RESID 4 (S): HA 4.360 4.360 4.478 -0.118 RESID 4 (S): CA 59.100 59.100 59.023 0.076 RESID 4 (S): CB 62.980 62.980 63.903 -0.923 RESID 4 (S): H 8.450 8.450 8.639 -0.189 RESID 5 (D): N 123.200 123.200 124.887 -1.687 RESID 5 (D): HA 4.880 4.880 5.084 -0.204 RESID 5 (D): CA 51.890 51.890 51.593 0.297 RESID 5 (D): CB 42.740 42.740 42.418 0.322 RESID 5 (D): H 7.620 7.620 8.002 -0.382 RESID 6 (P): HA 4.460 4.460 4.425 0.035 RESID 6 (P): CA 64.360 64.360 63.230 1.129 RESID 6 (P): CB 32.270 32.270 32.052 0.218 RESID 10 (Y): N 119.390 119.390 121.116 -1.726 RESID 10 (Y): HA 4.540 4.540 4.668 -0.128 RESID 10 (Y): CA 57.670 57.670 56.295 1.375 RESID 10 (Y): CB 38.430 38.430 39.066 -0.636 RESID 10 (Y): H 8.030 8.030 7.334 0.696 RESID 11 (D): N 119.160 119.160 118.291 0.869 RESID 11 (D): HA 4.460 4.460 4.537 -0.077 RESID 11 (D): CA 54.620 54.620 55.725 -1.105 RESID 11 (D): CB 40.340 40.340 40.971 -0.631 RESID 11 (D): H 8.360 8.360 8.525 -0.165 RESID 12 (H): N 115.970 115.970 110.747 5.223 RESID 12 (H): HA 5.110 5.110 4.900 0.210 RESID 12 (H): CA 53.490 53.490 54.527 -1.037 RESID 12 (H): CB 28.810 28.810 29.423 -0.613 RESID 12 (H): H 7.770 7.770 8.034 -0.264 RESID 13 (P): HA 4.450 4.450 4.438 0.012 RESID 13 (P): CA 64.040 64.040 63.802 0.238 RESID 13 (P): CB 32.040 32.040 31.662 0.379 RESID 14 (E): HA 4.370 4.370 4.070 0.300 RESID 14 (E): CA 56.520 56.520 56.787 -0.267 RESID 14 (E): CB 29.760 29.760 28.916 0.844 RESID 14 (E): H 9.060 9.060 8.289 0.771 RESID 15 (I): N 122.650 122.650 119.089 3.561 RESID 15 (I): HA 4.150 4.150 3.604 0.546 RESID 15 (I): CA 61.170 61.170 61.912 -0.742 RESID 15 (I): CB 38.110 38.110 35.380 2.730 RESID 15 (I): H 8.130 8.130 8.582 -0.452 N HA C CA CB H RESID 5 (D): -1.687 -0.204 ----- 0.297 0.322 -0.382 RESID 6 (P): ----- 0.035 ----- 1.129 0.218 ----- RESID 10 (Y): -1.726 -0.128 ----- 1.375 -0.636 0.696 RESID 11 (D): 0.869 -0.077 ----- -1.105 -0.631 -0.165 RESID 12 (H): 5.223 0.210 ----- -1.037 -0.613 -0.264 RESID 13 (P): ----- 0.012 ----- 0.238 0.379 ----- RESID 14 (E): ----- 0.300 ----- -0.267 0.844 0.771 RESID 15 (I): 3.561 0.546 ----- -0.742 2.730 -0.452 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 6 Average Difference: -0.761 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 9 Average Difference: -0.064 +/- 0.244 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: 0.832 ppm Count: 9 Average Difference: 0.004 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 1.080 ppm Count: 9 Average Difference: -0.188 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 7 Average Difference: -0.002 +/- 0.510 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 115.929 -0.869 RESID 4 (S): HA 4.360 4.360 4.496 -0.136 RESID 4 (S): CA 59.100 59.100 58.953 0.147 RESID 4 (S): CB 62.980 62.980 63.962 -0.982 RESID 4 (S): H 8.450 8.450 8.443 0.007 RESID 5 (D): N 123.200 123.200 124.052 -0.852 RESID 5 (D): HA 4.880 4.880 5.025 -0.145 RESID 5 (D): CA 51.890 51.890 51.737 0.153 RESID 5 (D): CB 42.740 42.740 42.542 0.198 RESID 5 (D): H 7.620 7.620 8.224 -0.604 RESID 6 (P): HA 4.460 4.460 4.491 -0.031 RESID 6 (P): CA 64.360 64.360 62.889 1.471 RESID 6 (P): CB 32.270 32.270 32.077 0.193 RESID 10 (Y): N 119.390 119.390 121.875 -2.485 RESID 10 (Y): HA 4.540 4.540 4.645 -0.105 RESID 10 (Y): CA 57.670 57.670 56.274 1.396 RESID 10 (Y): CB 38.430 38.430 38.814 -0.384 RESID 10 (Y): H 8.030 8.030 7.168 0.863 RESID 11 (D): N 119.160 119.160 118.588 0.572 RESID 11 (D): HA 4.460 4.460 4.544 -0.084 RESID 11 (D): CA 54.620 54.620 55.696 -1.076 RESID 11 (D): CB 40.340 40.340 41.062 -0.722 RESID 11 (D): H 8.360 8.360 8.598 -0.238 RESID 12 (H): N 115.970 115.970 111.272 4.698 RESID 12 (H): HA 5.110 5.110 4.846 0.264 RESID 12 (H): CA 53.490 53.490 54.807 -1.317 RESID 12 (H): CB 28.810 28.810 29.279 -0.469 RESID 12 (H): H 7.770 7.770 8.173 -0.403 RESID 13 (P): HA 4.450 4.450 4.626 -0.176 RESID 13 (P): CA 64.040 64.040 63.525 0.515 RESID 13 (P): CB 32.040 32.040 32.497 -0.457 RESID 14 (E): HA 4.370 4.370 4.402 -0.032 RESID 14 (E): CA 56.520 56.520 55.477 1.043 RESID 14 (E): CB 29.760 29.760 31.155 -1.395 RESID 14 (E): H 9.060 9.060 7.962 1.098 RESID 15 (I): N 122.650 122.650 122.714 -0.064 RESID 15 (I): HA 4.150 4.150 4.062 0.088 RESID 15 (I): CA 61.170 61.170 60.653 0.517 RESID 15 (I): CB 38.110 38.110 34.945 3.165 RESID 15 (I): H 8.130 8.130 8.591 -0.461 N HA C CA CB H RESID 5 (D): -0.852 -0.145 ----- 0.153 0.198 -0.604 RESID 6 (P): ----- -0.031 ----- 1.471 0.193 ----- RESID 10 (Y): -2.485 -0.105 ----- 1.396 -0.384 0.863 RESID 11 (D): 0.572 -0.084 ----- -1.076 -0.722 -0.238 RESID 12 (H): 4.698 0.264 ----- -1.317 -0.469 -0.403 RESID 13 (P): ----- -0.176 ----- 0.515 -0.457 ----- RESID 14 (E): ----- -0.032 ----- 1.043 -1.395 1.098 RESID 15 (I): -0.064 0.088 ----- 0.517 3.165 -0.461 DATA CS_STAT_INFO N RMS: 2.238 ppm Count: 6 Average Difference: -0.167 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.137 ppm Count: 9 Average Difference: 0.040 +/- 0.139 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: 0.981 ppm Count: 9 Average Difference: -0.317 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 9 Average Difference: 0.095 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.626 ppm Count: 7 Average Difference: -0.037 +/- 0.675 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.996 -1.936 RESID 4 (S): HA 4.360 4.360 4.409 -0.049 RESID 4 (S): CA 59.100 59.100 58.922 0.178 RESID 4 (S): CB 62.980 62.980 63.767 -0.787 RESID 4 (S): H 8.450 8.450 8.597 -0.147 RESID 5 (D): N 123.200 123.200 123.707 -0.507 RESID 5 (D): HA 4.880 4.880 5.076 -0.196 RESID 5 (D): CA 51.890 51.890 52.340 -0.450 RESID 5 (D): CB 42.740 42.740 41.497 1.243 RESID 5 (D): H 7.620 7.620 7.849 -0.229 RESID 6 (P): HA 4.460 4.460 4.415 0.045 RESID 6 (P): CA 64.360 64.360 63.564 0.796 RESID 6 (P): CB 32.270 32.270 31.869 0.401 RESID 10 (Y): N 119.390 119.390 120.746 -1.356 RESID 10 (Y): HA 4.540 4.540 4.680 -0.140 RESID 10 (Y): CA 57.670 57.670 56.356 1.314 RESID 10 (Y): CB 38.430 38.430 38.816 -0.386 RESID 10 (Y): H 8.030 8.030 7.366 0.664 RESID 11 (D): N 119.160 119.160 118.349 0.811 RESID 11 (D): HA 4.460 4.460 4.545 -0.085 RESID 11 (D): CA 54.620 54.620 55.658 -1.038 RESID 11 (D): CB 40.340 40.340 40.907 -0.567 RESID 11 (D): H 8.360 8.360 8.511 -0.151 RESID 12 (H): N 115.970 115.970 112.233 3.737 RESID 12 (H): HA 5.110 5.110 4.759 0.351 RESID 12 (H): CA 53.490 53.490 54.192 -0.702 RESID 12 (H): CB 28.810 28.810 29.098 -0.288 RESID 12 (H): H 7.770 7.770 7.911 -0.141 RESID 13 (P): HA 4.450 4.450 4.721 -0.271 RESID 13 (P): CA 64.040 64.040 62.594 1.446 RESID 13 (P): CB 32.040 32.040 32.050 -0.009 RESID 14 (E): HA 4.370 4.370 4.318 0.052 RESID 14 (E): CA 56.520 56.520 56.017 0.503 RESID 14 (E): CB 29.760 29.760 29.881 -0.121 RESID 14 (E): H 9.060 9.060 8.512 0.548 RESID 15 (I): N 122.650 122.650 123.148 -0.498 RESID 15 (I): HA 4.150 4.150 3.815 0.335 RESID 15 (I): CA 61.170 61.170 62.021 -0.851 RESID 15 (I): CB 38.110 38.110 35.490 2.620 RESID 15 (I): H 8.130 8.130 8.531 -0.401 N HA C CA CB H RESID 5 (D): -0.507 -0.196 ----- -0.450 1.243 -0.229 RESID 6 (P): ----- 0.045 ----- 0.796 0.401 ----- RESID 10 (Y): -1.356 -0.140 ----- 1.314 -0.386 0.664 RESID 11 (D): 0.811 -0.085 ----- -1.038 -0.567 -0.151 RESID 12 (H): 3.737 0.351 ----- -0.702 -0.288 -0.141 RESID 13 (P): ----- -0.271 ----- 1.446 -0.009 ----- RESID 14 (E): ----- 0.052 ----- 0.503 -0.121 0.548 RESID 15 (I): -0.498 0.335 ----- -0.851 2.620 -0.401 DATA CS_STAT_INFO N RMS: 1.858 ppm Count: 6 Average Difference: -0.042 +/- 2.035 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 9 Average Difference: -0.005 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 9 Average Difference: -0.133 +/- 0.940 ppm DATA CS_STAT_INFO CB RMS: 1.041 ppm Count: 9 Average Difference: -0.234 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 7 Average Difference: -0.020 +/- 0.411 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.303 -1.243 RESID 4 (S): HA 4.360 4.360 4.444 -0.084 RESID 4 (S): CA 59.100 59.100 58.776 0.324 RESID 4 (S): CB 62.980 62.980 64.076 -1.096 RESID 4 (S): H 8.450 8.450 8.576 -0.126 RESID 5 (D): N 123.200 123.200 124.500 -1.300 RESID 5 (D): HA 4.880 4.880 5.003 -0.123 RESID 5 (D): CA 51.890 51.890 52.745 -0.855 RESID 5 (D): CB 42.740 42.740 41.997 0.743 RESID 5 (D): H 7.620 7.620 8.161 -0.541 RESID 6 (P): HA 4.460 4.460 4.484 -0.024 RESID 6 (P): CA 64.360 64.360 63.385 0.975 RESID 6 (P): CB 32.270 32.270 31.946 0.324 RESID 10 (Y): N 119.390 119.390 121.375 -1.985 RESID 10 (Y): HA 4.540 4.540 4.647 -0.107 RESID 10 (Y): CA 57.670 57.670 56.584 1.086 RESID 10 (Y): CB 38.430 38.430 38.889 -0.459 RESID 10 (Y): H 8.030 8.030 7.439 0.591 RESID 11 (D): N 119.160 119.160 119.152 0.008 RESID 11 (D): HA 4.460 4.460 4.552 -0.092 RESID 11 (D): CA 54.620 54.620 55.713 -1.093 RESID 11 (D): CB 40.340 40.340 40.745 -0.405 RESID 11 (D): H 8.360 8.360 8.622 -0.262 RESID 12 (H): N 115.970 115.970 114.298 1.672 RESID 12 (H): HA 5.110 5.110 4.806 0.304 RESID 12 (H): CA 53.490 53.490 54.007 -0.517 RESID 12 (H): CB 28.810 28.810 29.195 -0.385 RESID 12 (H): H 7.770 7.770 8.094 -0.324 RESID 13 (P): HA 4.450 4.450 4.567 -0.117 RESID 13 (P): CA 64.040 64.040 62.655 1.385 RESID 13 (P): CB 32.040 32.040 32.139 -0.099 RESID 14 (E): HA 4.370 4.370 4.369 0.001 RESID 14 (E): CA 56.520 56.520 55.730 0.790 RESID 14 (E): CB 29.760 29.760 30.410 -0.650 RESID 14 (E): H 9.060 9.060 8.405 0.655 RESID 15 (I): N 122.650 122.650 123.196 -0.546 RESID 15 (I): HA 4.150 4.150 3.915 0.235 RESID 15 (I): CA 61.170 61.170 61.263 -0.093 RESID 15 (I): CB 38.110 38.110 34.417 3.692 RESID 15 (I): H 8.130 8.130 8.555 -0.425 N HA C CA CB H RESID 5 (D): -1.300 -0.123 ----- -0.855 0.743 -0.541 RESID 6 (P): ----- -0.024 ----- 0.975 0.324 ----- RESID 10 (Y): -1.985 -0.107 ----- 1.086 -0.459 0.591 RESID 11 (D): 0.008 -0.092 ----- -1.093 -0.405 -0.262 RESID 12 (H): 1.672 0.304 ----- -0.517 -0.385 -0.324 RESID 13 (P): ----- -0.117 ----- 1.385 -0.099 ----- RESID 14 (E): ----- 0.001 ----- 0.790 -0.650 0.655 RESID 15 (I): -0.546 0.235 ----- -0.093 3.692 -0.425 DATA CS_STAT_INFO N RMS: 1.308 ppm Count: 6 Average Difference: 0.566 +/- 1.292 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 9 Average Difference: 0.001 +/- 0.160 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: 0.881 ppm Count: 9 Average Difference: -0.222 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 9 Average Difference: -0.185 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 7 Average Difference: 0.062 +/- 0.485 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.432 -1.372 RESID 4 (S): HA 4.360 4.360 4.494 -0.134 RESID 4 (S): CA 59.100 59.100 58.540 0.560 RESID 4 (S): CB 62.980 62.980 63.803 -0.823 RESID 4 (S): H 8.450 8.450 8.656 -0.206 RESID 5 (D): N 123.200 123.200 124.340 -1.140 RESID 5 (D): HA 4.880 4.880 5.036 -0.156 RESID 5 (D): CA 51.890 51.890 51.472 0.418 RESID 5 (D): CB 42.740 42.740 42.614 0.126 RESID 5 (D): H 7.620 7.620 7.807 -0.187 RESID 6 (P): HA 4.460 4.460 4.512 -0.052 RESID 6 (P): CA 64.360 64.360 62.967 1.393 RESID 6 (P): CB 32.270 32.270 32.083 0.187 RESID 10 (Y): N 119.390 119.390 122.992 -3.602 RESID 10 (Y): HA 4.540 4.540 4.578 -0.038 RESID 10 (Y): CA 57.670 57.670 56.305 1.365 RESID 10 (Y): CB 38.430 38.430 38.746 -0.316 RESID 10 (Y): H 8.030 8.030 7.274 0.756 RESID 11 (D): N 119.160 119.160 118.308 0.852 RESID 11 (D): HA 4.460 4.460 4.461 -0.001 RESID 11 (D): CA 54.620 54.620 56.247 -1.627 RESID 11 (D): CB 40.340 40.340 40.877 -0.537 RESID 11 (D): H 8.360 8.360 8.554 -0.194 RESID 12 (H): N 115.970 115.970 110.937 5.033 RESID 12 (H): HA 5.110 5.110 4.728 0.382 RESID 12 (H): CA 53.490 53.490 54.064 -0.574 RESID 12 (H): CB 28.810 28.810 29.257 -0.447 RESID 12 (H): H 7.770 7.770 7.934 -0.164 RESID 13 (P): HA 4.450 4.450 4.440 0.010 RESID 13 (P): CA 64.040 64.040 63.983 0.057 RESID 13 (P): CB 32.040 32.040 32.162 -0.122 RESID 14 (E): HA 4.370 4.370 4.362 0.008 RESID 14 (E): CA 56.520 56.520 56.382 0.138 RESID 14 (E): CB 29.760 29.760 30.262 -0.502 RESID 14 (E): H 9.060 9.060 8.324 0.736 RESID 15 (I): N 122.650 122.650 117.560 5.090 RESID 15 (I): HA 4.150 4.150 3.618 0.532 RESID 15 (I): CA 61.170 61.170 62.288 -1.118 RESID 15 (I): CB 38.110 38.110 34.871 3.239 RESID 15 (I): H 8.130 8.130 8.200 -0.070 N HA C CA CB H RESID 5 (D): -1.140 -0.156 ----- 0.418 0.126 -0.187 RESID 6 (P): ----- -0.052 ----- 1.393 0.187 ----- RESID 10 (Y): -3.602 -0.038 ----- 1.365 -0.316 0.756 RESID 11 (D): 0.852 -0.001 ----- -1.627 -0.537 -0.194 RESID 12 (H): 5.033 0.382 ----- -0.574 -0.447 -0.164 RESID 13 (P): ----- 0.010 ----- 0.057 -0.122 ----- RESID 14 (E): ----- 0.008 ----- 0.138 -0.502 0.736 RESID 15 (I): 5.090 0.532 ----- -1.118 3.239 -0.070 DATA CS_STAT_INFO N RMS: 3.370 ppm Count: 6 Average Difference: -0.810 +/- 3.583 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 9 Average Difference: -0.061 +/- 0.235 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: 0.974 ppm Count: 9 Average Difference: -0.068 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 9 Average Difference: -0.089 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 7 Average Difference: -0.096 +/- 0.446 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 117.484 -2.424 RESID 4 (S): HA 4.360 4.360 4.438 -0.078 RESID 4 (S): CA 59.100 59.100 59.758 -0.658 RESID 4 (S): CB 62.980 62.980 63.251 -0.271 RESID 4 (S): H 8.450 8.450 8.414 0.036 RESID 5 (D): N 123.200 123.200 121.654 1.546 RESID 5 (D): HA 4.880 4.880 4.966 -0.086 RESID 5 (D): CA 51.890 51.890 52.297 -0.407 RESID 5 (D): CB 42.740 42.740 42.403 0.337 RESID 5 (D): H 7.620 7.620 7.644 -0.024 RESID 6 (P): HA 4.460 4.460 4.559 -0.098 RESID 6 (P): CA 64.360 64.360 63.228 1.131 RESID 6 (P): CB 32.270 32.270 32.113 0.157 RESID 10 (Y): N 119.390 119.390 122.825 -3.435 RESID 10 (Y): HA 4.540 4.540 4.560 -0.020 RESID 10 (Y): CA 57.670 57.670 56.834 0.836 RESID 10 (Y): CB 38.430 38.430 39.229 -0.799 RESID 10 (Y): H 8.030 8.030 7.947 0.083 RESID 11 (D): N 119.160 119.160 118.613 0.547 RESID 11 (D): HA 4.460 4.460 4.511 -0.051 RESID 11 (D): CA 54.620 54.620 55.700 -1.080 RESID 11 (D): CB 40.340 40.340 40.862 -0.522 RESID 11 (D): H 8.360 8.360 8.540 -0.180 RESID 12 (H): N 115.970 115.970 111.950 4.020 RESID 12 (H): HA 5.110 5.110 4.771 0.339 RESID 12 (H): CA 53.490 53.490 53.930 -0.440 RESID 12 (H): CB 28.810 28.810 28.768 0.042 RESID 12 (H): H 7.770 7.770 7.849 -0.079 RESID 13 (P): HA 4.450 4.450 4.614 -0.164 RESID 13 (P): CA 64.040 64.040 62.545 1.494 RESID 13 (P): CB 32.040 32.040 32.600 -0.560 RESID 14 (E): HA 4.370 4.370 4.258 0.112 RESID 14 (E): CA 56.520 56.520 56.351 0.169 RESID 14 (E): CB 29.760 29.760 27.754 2.006 RESID 14 (E): H 9.060 9.060 8.623 0.437 RESID 15 (I): N 122.650 122.650 121.685 0.965 RESID 15 (I): HA 4.150 4.150 3.741 0.409 RESID 15 (I): CA 61.170 61.170 62.020 -0.850 RESID 15 (I): CB 38.110 38.110 35.873 2.237 RESID 15 (I): H 8.130 8.130 8.150 -0.020 N HA C CA CB H RESID 5 (D): 1.546 -0.086 ----- -0.407 0.337 -0.024 RESID 6 (P): ----- -0.098 ----- 1.131 0.157 ----- RESID 10 (Y): -3.435 -0.020 ----- 0.836 -0.799 0.083 RESID 11 (D): 0.547 -0.051 ----- -1.080 -0.522 -0.180 RESID 12 (H): 4.020 0.339 ----- -0.440 0.042 -0.079 RESID 13 (P): ----- -0.164 ----- 1.494 -0.560 ----- RESID 14 (E): ----- 0.112 ----- 0.169 2.006 0.437 RESID 15 (I): 0.965 0.409 ----- -0.850 2.237 -0.020 DATA CS_STAT_INFO N RMS: 2.499 ppm Count: 6 Average Difference: -0.203 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 9 Average Difference: -0.040 +/- 0.204 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: 0.877 ppm Count: 9 Average Difference: -0.022 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.078 ppm Count: 9 Average Difference: -0.292 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.185 ppm Count: 7 Average Difference: -0.036 +/- 0.196 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 115.957 -0.897 RESID 4 (S): HA 4.360 4.360 4.472 -0.112 RESID 4 (S): CA 59.100 59.100 58.607 0.493 RESID 4 (S): CB 62.980 62.980 64.041 -1.061 RESID 4 (S): H 8.450 8.450 8.447 0.003 RESID 5 (D): N 123.200 123.200 124.925 -1.725 RESID 5 (D): HA 4.880 4.880 4.870 0.010 RESID 5 (D): CA 51.890 51.890 52.419 -0.529 RESID 5 (D): CB 42.740 42.740 42.091 0.649 RESID 5 (D): H 7.620 7.620 8.041 -0.421 RESID 6 (P): HA 4.460 4.460 4.529 -0.069 RESID 6 (P): CA 64.360 64.360 62.964 1.396 RESID 6 (P): CB 32.270 32.270 32.250 0.020 RESID 10 (Y): N 119.390 119.390 122.084 -2.694 RESID 10 (Y): HA 4.540 4.540 4.402 0.138 RESID 10 (Y): CA 57.670 57.670 57.550 0.120 RESID 10 (Y): CB 38.430 38.430 38.731 -0.301 RESID 10 (Y): H 8.030 8.030 7.391 0.639 RESID 11 (D): N 119.160 119.160 117.938 1.222 RESID 11 (D): HA 4.460 4.460 4.517 -0.057 RESID 11 (D): CA 54.620 54.620 55.971 -1.351 RESID 11 (D): CB 40.340 40.340 40.962 -0.622 RESID 11 (D): H 8.360 8.360 8.557 -0.197 RESID 12 (H): N 115.970 115.970 111.264 4.706 RESID 12 (H): HA 5.110 5.110 4.884 0.226 RESID 12 (H): CA 53.490 53.490 54.631 -1.141 RESID 12 (H): CB 28.810 28.810 29.620 -0.810 RESID 12 (H): H 7.770 7.770 8.085 -0.315 RESID 13 (P): HA 4.450 4.450 4.665 -0.215 RESID 13 (P): CA 64.040 64.040 63.438 0.603 RESID 13 (P): CB 32.040 32.040 32.141 -0.101 RESID 14 (E): HA 4.370 4.370 4.049 0.321 RESID 14 (E): CA 56.520 56.520 57.054 -0.534 RESID 14 (E): CB 29.760 29.760 29.262 0.498 RESID 14 (E): H 9.060 9.060 8.483 0.577 RESID 15 (I): N 122.650 122.650 114.939 7.711 RESID 15 (I): HA 4.150 4.150 3.599 0.551 RESID 15 (I): CA 61.170 61.170 62.573 -1.403 RESID 15 (I): CB 38.110 38.110 35.494 2.616 RESID 15 (I): H 8.130 8.130 8.120 0.010 N HA C CA CB H RESID 5 (D): -1.725 0.010 ----- -0.529 0.649 -0.421 RESID 6 (P): ----- -0.069 ----- 1.396 0.020 ----- RESID 10 (Y): -2.694 0.138 ----- 0.120 -0.301 0.639 RESID 11 (D): 1.222 -0.057 ----- -1.351 -0.622 -0.197 RESID 12 (H): 4.706 0.226 ----- -1.141 -0.810 -0.315 RESID 13 (P): ----- -0.215 ----- 0.603 -0.101 ----- RESID 14 (E): ----- 0.321 ----- -0.534 0.498 0.577 RESID 15 (I): 7.711 0.551 ----- -1.403 2.616 0.010 DATA CS_STAT_INFO N RMS: 3.961 ppm Count: 6 Average Difference: -1.387 +/- 4.064 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 9 Average Difference: -0.088 +/- 0.244 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: 0.956 ppm Count: 9 Average Difference: 0.261 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 9 Average Difference: -0.099 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 7 Average Difference: -0.042 +/- 0.417 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (S): N 115.060 115.060 116.157 -1.097 RESID 4 (S): HA 4.360 4.360 4.624 -0.264 RESID 4 (S): CA 59.100 59.100 58.910 0.190 RESID 4 (S): CB 62.980 62.980 63.992 -1.012 RESID 4 (S): H 8.450 8.450 8.556 -0.106 RESID 5 (D): N 123.200 123.200 123.144 0.056 RESID 5 (D): HA 4.880 4.880 4.924 -0.044 RESID 5 (D): CA 51.890 51.890 52.101 -0.211 RESID 5 (D): CB 42.740 42.740 42.104 0.636 RESID 5 (D): H 7.620 7.620 8.039 -0.419 RESID 6 (P): HA 4.460 4.460 4.506 -0.046 RESID 6 (P): CA 64.360 64.360 63.762 0.598 RESID 6 (P): CB 32.270 32.270 31.816 0.454 RESID 10 (Y): N 119.390 119.390 119.029 0.361 RESID 10 (Y): HA 4.540 4.540 4.768 -0.228 RESID 10 (Y): CA 57.670 57.670 56.799 0.871 RESID 10 (Y): CB 38.430 38.430 39.129 -0.699 RESID 10 (Y): H 8.030 8.030 7.108 0.922 RESID 11 (D): N 119.160 119.160 119.080 0.080 RESID 11 (D): HA 4.460 4.460 4.520 -0.060 RESID 11 (D): CA 54.620 54.620 55.242 -0.622 RESID 11 (D): CB 40.340 40.340 40.577 -0.237 RESID 11 (D): H 8.360 8.360 8.482 -0.122 RESID 12 (H): N 115.970 115.970 114.772 1.198 RESID 12 (H): HA 5.110 5.110 4.840 0.270 RESID 12 (H): CA 53.490 53.490 53.675 -0.185 RESID 12 (H): CB 28.810 28.810 29.813 -1.003 RESID 12 (H): H 7.770 7.770 8.090 -0.320 RESID 13 (P): HA 4.450 4.450 4.571 -0.121 RESID 13 (P): CA 64.040 64.040 61.913 2.127 RESID 13 (P): CB 32.040 32.040 32.419 -0.379 RESID 14 (E): HA 4.370 4.370 4.227 0.143 RESID 14 (E): CA 56.520 56.520 56.068 0.452 RESID 14 (E): CB 29.760 29.760 28.653 1.107 RESID 14 (E): H 9.060 9.060 8.628 0.432 RESID 15 (I): N 122.650 122.650 120.065 2.585 RESID 15 (I): HA 4.150 4.150 3.585 0.565 RESID 15 (I): CA 61.170 61.170 62.202 -1.032 RESID 15 (I): CB 38.110 38.110 35.955 2.155 RESID 15 (I): H 8.130 8.130 8.108 0.022 N HA C CA CB H RESID 5 (D): 0.056 -0.044 ----- -0.211 0.636 -0.419 RESID 6 (P): ----- -0.046 ----- 0.598 0.454 ----- RESID 10 (Y): 0.361 -0.228 ----- 0.871 -0.699 0.922 RESID 11 (D): 0.080 -0.060 ----- -0.622 -0.237 -0.122 RESID 12 (H): 1.198 0.270 ----- -0.185 -1.003 -0.320 RESID 13 (P): ----- -0.121 ----- 2.127 -0.379 ----- RESID 14 (E): ----- 0.143 ----- 0.452 1.107 0.432 RESID 15 (I): 2.585 0.565 ----- -1.032 2.155 0.022 DATA CS_STAT_INFO N RMS: 1.256 ppm Count: 6 Average Difference: -0.530 +/- 1.247 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 9 Average Difference: -0.024 +/- 0.263 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: 0.907 ppm Count: 9 Average Difference: -0.243 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 9 Average Difference: -0.114 +/- 1.065 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 7 Average Difference: -0.058 +/- 0.469 ppm