For BMRB entry 19582: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.513 -0.083 RESID 2 (K): CA 56.600 56.600 56.528 0.072 RESID 2 (K): CB 33.500 33.500 33.236 0.264 RESID 3 (K): HA 4.380 4.380 4.432 -0.052 RESID 3 (K): CA 56.700 56.700 55.484 1.216 RESID 3 (K): CB 33.300 33.300 33.401 -0.101 RESID 3 (K): H 8.380 8.380 7.753 0.627 RESID 4 (N): CB 39.500 39.500 40.868 -1.368 RESID 4 (N): H 8.570 8.570 8.349 0.221 RESID 5 (W): HA 4.460 4.460 4.400 0.060 RESID 5 (W): CA 59.200 59.200 59.589 -0.389 RESID 5 (W): CB 29.200 29.200 28.897 0.303 RESID 5 (W): H 8.000 8.000 8.887 -0.887 RESID 6 (F): HA 4.280 4.280 3.744 0.536 RESID 6 (F): CA 59.000 59.000 59.963 -0.963 RESID 6 (F): CB 38.500 38.500 38.246 0.254 RESID 6 (F): H 7.400 7.400 7.145 0.255 RESID 7 (D): HA 4.590 4.590 4.666 -0.076 RESID 7 (D): CA 55.700 55.700 56.328 -0.628 RESID 7 (D): CB 41.400 41.400 42.061 -0.661 RESID 7 (D): H 7.860 7.860 7.927 -0.067 RESID 8 (I): HA 4.050 4.050 3.997 0.053 RESID 8 (I): CA 65.400 65.400 63.398 2.002 RESID 8 (I): CB 38.600 38.600 36.565 2.035 RESID 8 (I): H 7.840 7.840 7.633 0.207 RESID 9 (T): HA 4.050 4.050 4.036 0.014 RESID 9 (T): CA 64.000 64.000 66.727 -2.727 RESID 9 (T): CB 69.100 69.100 68.448 0.652 RESID 9 (T): H 8.080 8.080 7.875 0.205 RESID 10 (N): HA 4.650 4.650 4.505 0.145 RESID 10 (N): CB 38.700 38.700 38.350 0.350 RESID 10 (N): H 7.930 7.930 7.840 0.090 RESID 11 (W): HA 4.750 4.750 4.478 0.272 RESID 11 (W): CB 29.500 29.500 29.311 0.189 RESID 11 (W): H 7.910 7.910 7.674 0.236 RESID 12 (L): HA 4.050 4.050 4.035 0.015 RESID 12 (L): CA 57.900 57.900 58.541 -0.641 RESID 12 (L): CB 41.800 41.800 41.275 0.525 RESID 12 (L): H 8.000 8.000 8.091 -0.091 RESID 13 (W): HA 4.250 4.250 4.283 -0.033 RESID 13 (W): CA 60.300 60.300 62.480 -2.180 RESID 13 (W): CB 28.700 28.700 29.090 -0.390 RESID 13 (W): H 7.850 7.850 8.111 -0.261 RESID 14 (Y): HA 4.050 4.050 4.096 -0.046 RESID 14 (Y): CA 61.300 61.300 62.583 -1.283 RESID 14 (Y): H 7.400 7.400 7.659 -0.259 RESID 15 (I): HA 3.800 3.800 3.791 0.009 RESID 15 (I): CA 64.300 64.300 64.496 -0.196 RESID 15 (I): CB 37.700 37.700 37.811 -0.111 RESID 15 (I): H 7.930 7.930 7.582 0.348 RESID 16 (K): HA 3.920 3.920 3.969 -0.049 RESID 16 (K): CA 60.100 60.100 58.970 1.130 RESID 16 (K): CB 32.000 32.000 31.948 0.052 RESID 16 (K): H 7.880 7.880 7.833 0.047 RESID 17 (L): HA 4.080 4.080 3.724 0.356 RESID 17 (L): CA 58.200 58.200 57.798 0.402 RESID 17 (L): CB 41.700 41.700 41.430 0.270 RESID 17 (L): H 7.580 7.580 8.023 -0.443 RESID 18 (F): HA 4.140 4.140 4.037 0.103 RESID 18 (F): CA 61.900 61.900 61.854 0.046 RESID 18 (F): CB 38.900 38.900 38.850 0.050 RESID 18 (F): H 8.140 8.140 7.492 0.648 RESID 19 (I): HA 3.590 3.590 3.570 0.020 RESID 19 (I): CA 65.100 65.100 65.129 -0.029 RESID 19 (I): CB 37.900 37.900 37.605 0.295 RESID 19 (I): H 8.470 8.470 7.448 1.022 RESID 20 (M): HA 4.130 4.130 4.015 0.115 RESID 20 (M): CA 59.100 59.100 58.920 0.180 RESID 20 (M): CB 32.600 32.600 32.263 0.337 RESID 20 (M): H 8.110 8.110 7.188 0.922 RESID 21 (I): HA 3.810 3.810 3.561 0.249 RESID 21 (I): CA 65.100 65.100 65.420 -0.320 RESID 21 (I): CB 38.300 38.300 37.601 0.699 RESID 21 (I): H 8.550 8.550 8.184 0.366 RESID 22 (V): HA 3.600 3.600 3.447 0.153 RESID 22 (V): CA 66.900 66.900 66.314 0.586 RESID 22 (V): CB 31.200 31.200 30.965 0.235 RESID 22 (V): H 8.640 8.640 8.241 0.399 RESID 23 (G): CA 46.900 46.900 47.120 -0.220 RESID 23 (G): H 8.320 8.320 8.189 0.131 RESID 24 (G): CA 46.600 46.600 44.883 1.717 RESID 24 (G): H 7.620 7.620 7.384 0.236 RESID 25 (L): HA 4.230 4.230 4.348 -0.118 RESID 25 (L): CB 42.100 42.100 42.116 -0.016 RESID 25 (L): H 8.050 8.050 7.769 0.281 RESID 26 (V): HA 3.830 3.830 3.781 0.049 RESID 26 (V): CA 65.300 65.300 64.720 0.580 RESID 26 (V): CB 32.000 32.000 32.259 -0.259 RESID 26 (V): H 8.310 8.310 8.234 0.076 RESID 27 (K): HA 4.220 4.220 4.144 0.076 RESID 27 (K): CA 57.700 57.700 56.559 1.141 RESID 27 (K): CB 32.500 32.500 32.434 0.065 RESID 27 (K): H 7.850 7.850 8.396 -0.546 N HA C CA CB H RESID 3 (K): ----- -0.052 ----- 1.216 -0.101 0.627 RESID 4 (N): ----- ----- ----- ----- -1.368 0.221 RESID 5 (W): ----- 0.060 ----- -0.389 0.303 -0.887 RESID 6 (F): ----- 0.536 ----- -0.963 0.254 0.255 RESID 7 (D): ----- -0.076 ----- -0.628 -0.661 -0.067 RESID 8 (I): ----- 0.053 ----- 2.002 2.035 0.207 RESID 9 (T): ----- 0.014 ----- -2.727 0.652 0.205 RESID 10 (N): ----- 0.145 ----- ----- 0.350 0.090 RESID 11 (W): ----- 0.272 ----- ----- 0.189 0.236 RESID 12 (L): ----- 0.015 ----- -0.641 0.525 -0.091 RESID 13 (W): ----- -0.033 ----- -2.180 -0.390 -0.261 RESID 14 (Y): ----- -0.046 ----- -1.283 ----- -0.259 RESID 15 (I): ----- 0.009 ----- -0.196 -0.111 0.348 RESID 16 (K): ----- -0.049 ----- 1.130 0.052 0.047 RESID 17 (L): ----- 0.356 ----- 0.402 0.270 -0.443 RESID 18 (F): ----- 0.103 ----- 0.046 0.050 0.648 RESID 19 (I): ----- 0.020 ----- -0.029 0.295 1.022 RESID 20 (M): ----- 0.115 ----- 0.180 0.337 0.922 RESID 21 (I): ----- 0.249 ----- -0.320 0.699 0.366 RESID 22 (V): ----- 0.153 ----- 0.586 0.235 0.399 RESID 23 (G): ----- ----- ----- -0.220 ----- 0.131 RESID 24 (G): ----- ----- ----- 1.717 ----- 0.236 RESID 25 (L): ----- -0.118 ----- ----- -0.016 0.281 RESID 26 (V): ----- 0.049 ----- 0.580 -0.259 0.076 RESID 27 (K): ----- 0.076 ----- 1.141 0.065 -0.546 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 27 Average Difference: -0.058 +/- 0.168 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: 1.124 ppm Count: 22 Average Difference: 0.023 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 0.612 ppm Count: 23 Average Difference: -0.160 +/- 0.604 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 25 Average Difference: -0.151 +/- 0.429 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.535 -0.105 RESID 2 (K): CA 56.600 56.600 56.026 0.573 RESID 2 (K): CB 33.500 33.500 32.835 0.665 RESID 3 (K): HA 4.380 4.380 4.423 -0.043 RESID 3 (K): CA 56.700 56.700 55.863 0.837 RESID 3 (K): CB 33.300 33.300 32.711 0.589 RESID 3 (K): H 8.380 8.380 7.827 0.553 RESID 4 (N): CB 39.500 39.500 39.314 0.186 RESID 4 (N): H 8.570 8.570 8.814 -0.244 RESID 5 (W): HA 4.460 4.460 4.394 0.066 RESID 5 (W): CA 59.200 59.200 58.981 0.219 RESID 5 (W): CB 29.200 29.200 28.644 0.556 RESID 5 (W): H 8.000 8.000 9.067 -1.067 RESID 6 (F): HA 4.280 4.280 3.539 0.741 RESID 6 (F): CA 59.000 59.000 60.564 -1.564 RESID 6 (F): CB 38.500 38.500 38.385 0.115 RESID 6 (F): H 7.400 7.400 7.409 -0.009 RESID 7 (D): HA 4.590 4.590 4.650 -0.060 RESID 7 (D): CA 55.700 55.700 56.792 -1.092 RESID 7 (D): CB 41.400 41.400 41.492 -0.092 RESID 7 (D): H 7.860 7.860 7.809 0.051 RESID 8 (I): HA 4.050 4.050 3.923 0.127 RESID 8 (I): CA 65.400 65.400 64.281 1.119 RESID 8 (I): CB 38.600 38.600 37.025 1.575 RESID 8 (I): H 7.840 7.840 7.480 0.360 RESID 9 (T): HA 4.050 4.050 4.064 -0.014 RESID 9 (T): CA 64.000 64.000 66.299 -2.299 RESID 9 (T): CB 69.100 69.100 68.592 0.508 RESID 9 (T): H 8.080 8.080 7.772 0.308 RESID 10 (N): HA 4.650 4.650 4.686 -0.036 RESID 10 (N): CB 38.700 38.700 38.183 0.517 RESID 10 (N): H 7.930 7.930 7.374 0.556 RESID 11 (W): HA 4.750 4.750 4.237 0.513 RESID 11 (W): CB 29.500 29.500 29.419 0.081 RESID 11 (W): H 7.910 7.910 7.679 0.231 RESID 12 (L): HA 4.050 4.050 4.003 0.048 RESID 12 (L): CA 57.900 57.900 58.421 -0.521 RESID 12 (L): CB 41.800 41.800 41.276 0.524 RESID 12 (L): H 8.000 8.000 8.082 -0.082 RESID 13 (W): HA 4.250 4.250 4.431 -0.181 RESID 13 (W): CA 60.300 60.300 59.209 1.091 RESID 13 (W): CB 28.700 28.700 28.340 0.360 RESID 13 (W): H 7.850 7.850 7.558 0.292 RESID 14 (Y): HA 4.050 4.050 3.433 0.617 RESID 14 (Y): CA 61.300 61.300 62.127 -0.827 RESID 14 (Y): H 7.400 7.400 6.862 0.538 RESID 15 (I): HA 3.800 3.800 3.602 0.198 RESID 15 (I): CA 64.300 64.300 65.796 -1.496 RESID 15 (I): CB 37.700 37.700 37.812 -0.112 RESID 15 (I): H 7.930 7.930 8.529 -0.599 RESID 16 (K): HA 3.920 3.920 4.068 -0.148 RESID 16 (K): CA 60.100 60.100 59.458 0.642 RESID 16 (K): CB 32.000 32.000 32.239 -0.239 RESID 16 (K): H 7.880 7.880 7.551 0.329 RESID 17 (L): HA 4.080 4.080 3.995 0.085 RESID 17 (L): CA 58.200 58.200 58.044 0.156 RESID 17 (L): CB 41.700 41.700 41.502 0.198 RESID 17 (L): H 7.580 7.580 8.178 -0.598 RESID 18 (F): HA 4.140 4.140 3.918 0.222 RESID 18 (F): CA 61.900 61.900 62.449 -0.549 RESID 18 (F): CB 38.900 38.900 39.078 -0.178 RESID 18 (F): H 8.140 8.140 7.818 0.322 RESID 19 (I): HA 3.590 3.590 3.500 0.090 RESID 19 (I): CA 65.100 65.100 65.304 -0.204 RESID 19 (I): CB 37.900 37.900 37.853 0.047 RESID 19 (I): H 8.470 8.470 7.492 0.978 RESID 20 (M): HA 4.130 4.130 4.104 0.026 RESID 20 (M): CA 59.100 59.100 58.900 0.200 RESID 20 (M): CB 32.600 32.600 32.420 0.180 RESID 20 (M): H 8.110 8.110 8.026 0.084 RESID 21 (I): HA 3.810 3.810 3.691 0.119 RESID 21 (I): CA 65.100 65.100 64.665 0.435 RESID 21 (I): CB 38.300 38.300 37.853 0.447 RESID 21 (I): H 8.550 8.550 7.680 0.870 RESID 22 (V): HA 3.600 3.600 3.505 0.095 RESID 22 (V): CA 66.900 66.900 66.213 0.687 RESID 22 (V): CB 31.200 31.200 30.430 0.770 RESID 22 (V): H 8.640 8.640 8.223 0.417 RESID 23 (G): CA 46.900 46.900 47.285 -0.385 RESID 23 (G): H 8.320 8.320 8.585 -0.265 RESID 24 (G): CA 46.600 46.600 44.574 2.026 RESID 24 (G): H 7.620 7.620 7.451 0.169 RESID 25 (L): HA 4.230 4.230 4.353 -0.123 RESID 25 (L): CB 42.100 42.100 42.270 -0.170 RESID 25 (L): H 8.050 8.050 7.635 0.415 RESID 26 (V): HA 3.830 3.830 3.780 0.050 RESID 26 (V): CA 65.300 65.300 65.034 0.266 RESID 26 (V): CB 32.000 32.000 32.569 -0.569 RESID 26 (V): H 8.310 8.310 8.137 0.173 RESID 27 (K): HA 4.220 4.220 4.196 0.024 RESID 27 (K): CA 57.700 57.700 56.567 1.133 RESID 27 (K): CB 32.500 32.500 32.359 0.141 RESID 27 (K): H 7.850 7.850 8.417 -0.567 N HA C CA CB H RESID 3 (K): ----- -0.043 ----- 0.837 0.589 0.553 RESID 4 (N): ----- ----- ----- ----- 0.186 -0.244 RESID 5 (W): ----- 0.066 ----- 0.219 0.556 -1.067 RESID 6 (F): ----- 0.741 ----- -1.564 0.115 -0.009 RESID 7 (D): ----- -0.060 ----- -1.092 -0.092 0.051 RESID 8 (I): ----- 0.127 ----- 1.119 1.575 0.360 RESID 9 (T): ----- -0.014 ----- -2.299 0.508 0.308 RESID 10 (N): ----- -0.036 ----- ----- 0.517 0.556 RESID 11 (W): ----- 0.513 ----- ----- 0.081 0.231 RESID 12 (L): ----- 0.048 ----- -0.521 0.524 -0.082 RESID 13 (W): ----- -0.181 ----- 1.091 0.360 0.292 RESID 14 (Y): ----- 0.617 ----- -0.827 ----- 0.538 RESID 15 (I): ----- 0.198 ----- -1.496 -0.112 -0.599 RESID 16 (K): ----- -0.148 ----- 0.642 -0.239 0.329 RESID 17 (L): ----- 0.085 ----- 0.156 0.198 -0.598 RESID 18 (F): ----- 0.222 ----- -0.549 -0.178 0.322 RESID 19 (I): ----- 0.090 ----- -0.204 0.047 0.978 RESID 20 (M): ----- 0.026 ----- 0.200 0.180 0.084 RESID 21 (I): ----- 0.119 ----- 0.435 0.447 0.870 RESID 22 (V): ----- 0.095 ----- 0.687 0.770 0.417 RESID 23 (G): ----- ----- ----- -0.385 ----- -0.265 RESID 24 (G): ----- ----- ----- 2.026 ----- 0.169 RESID 25 (L): ----- -0.123 ----- ----- -0.170 0.415 RESID 26 (V): ----- 0.050 ----- 0.266 -0.569 0.173 RESID 27 (K): ----- 0.024 ----- 1.133 0.141 -0.567 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 27 Average Difference: -0.077 +/- 0.241 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: 1.016 ppm Count: 22 Average Difference: -0.020 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 0.507 ppm Count: 23 Average Difference: -0.265 +/- 0.442 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 25 Average Difference: -0.129 +/- 0.479 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.653 -0.223 RESID 2 (K): CA 56.600 56.600 56.065 0.535 RESID 2 (K): CB 33.500 33.500 33.544 -0.044 RESID 3 (K): HA 4.380 4.380 4.553 -0.173 RESID 3 (K): CA 56.700 56.700 55.469 1.231 RESID 3 (K): CB 33.300 33.300 34.143 -0.843 RESID 3 (K): H 8.380 8.380 8.396 -0.016 RESID 4 (N): CB 39.500 39.500 39.450 0.050 RESID 4 (N): H 8.570 8.570 8.596 -0.026 RESID 5 (W): HA 4.460 4.460 4.372 0.088 RESID 5 (W): CA 59.200 59.200 59.266 -0.066 RESID 5 (W): CB 29.200 29.200 28.613 0.587 RESID 5 (W): H 8.000 8.000 8.938 -0.938 RESID 6 (F): HA 4.280 4.280 3.696 0.584 RESID 6 (F): CA 59.000 59.000 60.693 -1.693 RESID 6 (F): CB 38.500 38.500 38.398 0.102 RESID 6 (F): H 7.400 7.400 7.313 0.087 RESID 7 (D): HA 4.590 4.590 4.494 0.096 RESID 7 (D): CA 55.700 55.700 57.772 -2.072 RESID 7 (D): CB 41.400 41.400 40.819 0.581 RESID 7 (D): H 7.860 7.860 7.908 -0.048 RESID 8 (I): HA 4.050 4.050 4.117 -0.067 RESID 8 (I): CA 65.400 65.400 63.391 2.010 RESID 8 (I): CB 38.600 38.600 37.302 1.298 RESID 8 (I): H 7.840 7.840 7.315 0.525 RESID 9 (T): HA 4.050 4.050 3.971 0.079 RESID 9 (T): CA 64.000 64.000 66.500 -2.500 RESID 9 (T): CB 69.100 69.100 68.203 0.897 RESID 9 (T): H 8.080 8.080 8.425 -0.345 RESID 10 (N): HA 4.650 4.650 4.567 0.083 RESID 10 (N): CB 38.700 38.700 38.197 0.503 RESID 10 (N): H 7.930 7.930 7.623 0.307 RESID 11 (W): HA 4.750 4.750 4.151 0.599 RESID 11 (W): CB 29.500 29.500 29.329 0.171 RESID 11 (W): H 7.910 7.910 7.258 0.652 RESID 12 (L): HA 4.050 4.050 3.905 0.145 RESID 12 (L): CA 57.900 57.900 58.125 -0.225 RESID 12 (L): CB 41.800 41.800 41.966 -0.166 RESID 12 (L): H 8.000 8.000 8.008 -0.008 RESID 13 (W): HA 4.250 4.250 4.414 -0.164 RESID 13 (W): CA 60.300 60.300 58.756 1.544 RESID 13 (W): CB 28.700 28.700 28.836 -0.136 RESID 13 (W): H 7.850 7.850 7.418 0.432 RESID 14 (Y): HA 4.050 4.050 3.531 0.519 RESID 14 (Y): CA 61.300 61.300 61.641 -0.341 RESID 14 (Y): H 7.400 7.400 6.896 0.504 RESID 15 (I): HA 3.800 3.800 3.653 0.147 RESID 15 (I): CA 64.300 64.300 65.343 -1.043 RESID 15 (I): CB 37.700 37.700 37.604 0.096 RESID 15 (I): H 7.930 7.930 8.637 -0.707 RESID 16 (K): HA 3.920 3.920 4.103 -0.183 RESID 16 (K): CA 60.100 60.100 59.364 0.736 RESID 16 (K): CB 32.000 32.000 32.263 -0.263 RESID 16 (K): H 7.880 7.880 7.672 0.208 RESID 17 (L): HA 4.080 4.080 3.980 0.100 RESID 17 (L): CA 58.200 58.200 57.454 0.746 RESID 17 (L): CB 41.700 41.700 41.575 0.124 RESID 17 (L): H 7.580 7.580 7.697 -0.117 RESID 18 (F): HA 4.140 4.140 4.072 0.068 RESID 18 (F): CA 61.900 61.900 61.937 -0.037 RESID 18 (F): CB 38.900 38.900 39.159 -0.259 RESID 18 (F): H 8.140 8.140 7.655 0.485 RESID 19 (I): HA 3.590 3.590 3.501 0.089 RESID 19 (I): CA 65.100 65.100 65.349 -0.249 RESID 19 (I): CB 37.900 37.900 37.852 0.048 RESID 19 (I): H 8.470 8.470 7.529 0.941 RESID 20 (M): HA 4.130 4.130 4.106 0.024 RESID 20 (M): CA 59.100 59.100 58.872 0.228 RESID 20 (M): CB 32.600 32.600 32.362 0.238 RESID 20 (M): H 8.110 8.110 7.753 0.357 RESID 21 (I): HA 3.810 3.810 3.691 0.119 RESID 21 (I): CA 65.100 65.100 64.703 0.397 RESID 21 (I): CB 38.300 38.300 37.844 0.456 RESID 21 (I): H 8.550 8.550 7.649 0.901 RESID 22 (V): HA 3.600 3.600 3.497 0.103 RESID 22 (V): CA 66.900 66.900 66.244 0.656 RESID 22 (V): CB 31.200 31.200 30.409 0.791 RESID 22 (V): H 8.640 8.640 8.338 0.302 RESID 23 (G): CA 46.900 46.900 47.034 -0.134 RESID 23 (G): H 8.320 8.320 8.596 -0.276 RESID 24 (G): CA 46.600 46.600 44.708 1.892 RESID 24 (G): H 7.620 7.620 7.576 0.044 RESID 25 (L): HA 4.230 4.230 4.457 -0.227 RESID 25 (L): CB 42.100 42.100 42.484 -0.384 RESID 25 (L): H 8.050 8.050 7.743 0.307 RESID 26 (V): HA 3.830 3.830 3.749 0.081 RESID 26 (V): CA 65.300 65.300 65.602 -0.302 RESID 26 (V): CB 32.000 32.000 32.245 -0.245 RESID 26 (V): H 8.310 8.310 8.417 -0.107 RESID 27 (K): HA 4.220 4.220 4.294 -0.074 RESID 27 (K): CA 57.700 57.700 56.808 0.892 RESID 27 (K): CB 32.500 32.500 32.269 0.231 RESID 27 (K): H 7.850 7.850 8.494 -0.644 N HA C CA CB H RESID 3 (K): ----- -0.173 ----- 1.231 -0.843 -0.016 RESID 4 (N): ----- ----- ----- ----- 0.050 -0.026 RESID 5 (W): ----- 0.088 ----- -0.066 0.587 -0.938 RESID 6 (F): ----- 0.584 ----- -1.693 0.102 0.087 RESID 7 (D): ----- 0.096 ----- -2.072 0.581 -0.048 RESID 8 (I): ----- -0.067 ----- 2.010 1.298 0.525 RESID 9 (T): ----- 0.079 ----- -2.500 0.897 -0.345 RESID 10 (N): ----- 0.083 ----- ----- 0.503 0.307 RESID 11 (W): ----- 0.599 ----- ----- 0.171 0.652 RESID 12 (L): ----- 0.145 ----- -0.225 -0.166 -0.008 RESID 13 (W): ----- -0.164 ----- 1.544 -0.136 0.432 RESID 14 (Y): ----- 0.519 ----- -0.341 ----- 0.504 RESID 15 (I): ----- 0.147 ----- -1.043 0.096 -0.707 RESID 16 (K): ----- -0.183 ----- 0.736 -0.263 0.208 RESID 17 (L): ----- 0.100 ----- 0.746 0.124 -0.117 RESID 18 (F): ----- 0.068 ----- -0.037 -0.259 0.485 RESID 19 (I): ----- 0.089 ----- -0.249 0.048 0.941 RESID 20 (M): ----- 0.024 ----- 0.228 0.238 0.357 RESID 21 (I): ----- 0.119 ----- 0.397 0.456 0.901 RESID 22 (V): ----- 0.103 ----- 0.656 0.791 0.302 RESID 23 (G): ----- ----- ----- -0.134 ----- -0.276 RESID 24 (G): ----- ----- ----- 1.892 ----- 0.044 RESID 25 (L): ----- -0.227 ----- ----- -0.384 0.307 RESID 26 (V): ----- 0.081 ----- -0.302 -0.245 -0.107 RESID 27 (K): ----- -0.074 ----- 0.892 0.231 -0.644 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 27 Average Difference: -0.062 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.152 ppm Count: 22 Average Difference: -0.100 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 0.491 ppm Count: 23 Average Difference: -0.167 +/- 0.472 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 25 Average Difference: -0.113 +/- 0.467 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.522 -0.092 RESID 2 (K): CA 56.600 56.600 55.988 0.612 RESID 2 (K): CB 33.500 33.500 33.116 0.384 RESID 3 (K): HA 4.380 4.380 4.585 -0.205 RESID 3 (K): CA 56.700 56.700 56.444 0.256 RESID 3 (K): CB 33.300 33.300 33.445 -0.145 RESID 3 (K): H 8.380 8.380 8.377 0.003 RESID 4 (N): CB 39.500 39.500 40.517 -1.017 RESID 4 (N): H 8.570 8.570 8.077 0.493 RESID 5 (W): HA 4.460 4.460 4.519 -0.059 RESID 5 (W): CA 59.200 59.200 58.983 0.217 RESID 5 (W): CB 29.200 29.200 29.094 0.106 RESID 5 (W): H 8.000 8.000 9.066 -1.066 RESID 6 (F): HA 4.280 4.280 3.793 0.486 RESID 6 (F): CA 59.000 59.000 60.289 -1.289 RESID 6 (F): CB 38.500 38.500 38.677 -0.177 RESID 6 (F): H 7.400 7.400 7.074 0.326 RESID 7 (D): HA 4.590 4.590 4.496 0.094 RESID 7 (D): CA 55.700 55.700 57.223 -1.523 RESID 7 (D): CB 41.400 41.400 40.578 0.823 RESID 7 (D): H 7.860 7.860 7.694 0.166 RESID 8 (I): HA 4.050 4.050 4.061 -0.011 RESID 8 (I): CA 65.400 65.400 63.145 2.255 RESID 8 (I): CB 38.600 38.600 36.649 1.951 RESID 8 (I): H 7.840 7.840 7.504 0.336 RESID 9 (T): HA 4.050 4.050 3.931 0.119 RESID 9 (T): CA 64.000 64.000 66.118 -2.118 RESID 9 (T): CB 69.100 69.100 68.361 0.739 RESID 9 (T): H 8.080 8.080 7.714 0.366 RESID 10 (N): HA 4.650 4.650 4.557 0.093 RESID 10 (N): CB 38.700 38.700 38.624 0.076 RESID 10 (N): H 7.930 7.930 7.650 0.280 RESID 11 (W): HA 4.750 4.750 4.485 0.265 RESID 11 (W): CB 29.500 29.500 29.418 0.082 RESID 11 (W): H 7.910 7.910 7.577 0.333 RESID 12 (L): HA 4.050 4.050 3.997 0.053 RESID 12 (L): CA 57.900 57.900 58.385 -0.485 RESID 12 (L): CB 41.800 41.800 41.727 0.073 RESID 12 (L): H 8.000 8.000 7.960 0.040 RESID 13 (W): HA 4.250 4.250 4.228 0.022 RESID 13 (W): CA 60.300 60.300 62.236 -1.936 RESID 13 (W): CB 28.700 28.700 29.259 -0.559 RESID 13 (W): H 7.850 7.850 7.587 0.263 RESID 14 (Y): HA 4.050 4.050 4.158 -0.108 RESID 14 (Y): CA 61.300 61.300 61.962 -0.662 RESID 14 (Y): H 7.400 7.400 7.833 -0.433 RESID 15 (I): HA 3.800 3.800 3.562 0.238 RESID 15 (I): CA 64.300 64.300 65.813 -1.513 RESID 15 (I): CB 37.700 37.700 37.881 -0.181 RESID 15 (I): H 7.930 7.930 8.197 -0.267 RESID 16 (K): HA 3.920 3.920 4.033 -0.113 RESID 16 (K): CA 60.100 60.100 58.649 1.451 RESID 16 (K): CB 32.000 32.000 32.155 -0.155 RESID 16 (K): H 7.880 7.880 8.077 -0.197 RESID 17 (L): HA 4.080 4.080 3.742 0.338 RESID 17 (L): CA 58.200 58.200 57.705 0.495 RESID 17 (L): CB 41.700 41.700 41.277 0.423 RESID 17 (L): H 7.580 7.580 7.797 -0.217 RESID 18 (F): HA 4.140 4.140 3.854 0.286 RESID 18 (F): CA 61.900 61.900 62.400 -0.500 RESID 18 (F): CB 38.900 38.900 38.997 -0.097 RESID 18 (F): H 8.140 8.140 8.018 0.122 RESID 19 (I): HA 3.590 3.590 3.461 0.129 RESID 19 (I): CA 65.100 65.100 65.331 -0.231 RESID 19 (I): CB 37.900 37.900 37.848 0.052 RESID 19 (I): H 8.470 8.470 7.506 0.964 RESID 20 (M): HA 4.130 4.130 4.035 0.095 RESID 20 (M): CA 59.100 59.100 58.850 0.250 RESID 20 (M): CB 32.600 32.600 32.273 0.327 RESID 20 (M): H 8.110 8.110 7.783 0.327 RESID 21 (I): HA 3.810 3.810 3.622 0.188 RESID 21 (I): CA 65.100 65.100 64.763 0.337 RESID 21 (I): CB 38.300 38.300 37.845 0.455 RESID 21 (I): H 8.550 8.550 7.557 0.993 RESID 22 (V): HA 3.600 3.600 3.390 0.210 RESID 22 (V): CA 66.900 66.900 66.585 0.315 RESID 22 (V): CB 31.200 31.200 31.113 0.087 RESID 22 (V): H 8.640 8.640 8.168 0.472 RESID 23 (G): CA 46.900 46.900 47.293 -0.393 RESID 23 (G): H 8.320 8.320 8.557 -0.237 RESID 24 (G): CA 46.600 46.600 44.685 1.915 RESID 24 (G): H 7.620 7.620 7.462 0.158 RESID 25 (L): HA 4.230 4.230 4.440 -0.210 RESID 25 (L): CB 42.100 42.100 42.334 -0.234 RESID 25 (L): H 8.050 8.050 7.624 0.426 RESID 26 (V): HA 3.830 3.830 3.727 0.103 RESID 26 (V): CA 65.300 65.300 65.100 0.200 RESID 26 (V): CB 32.000 32.000 32.159 -0.159 RESID 26 (V): H 8.310 8.310 8.255 0.055 RESID 27 (K): HA 4.220 4.220 4.188 0.032 RESID 27 (K): CA 57.700 57.700 56.667 1.032 RESID 27 (K): CB 32.500 32.500 32.351 0.149 RESID 27 (K): H 7.850 7.850 8.392 -0.542 N HA C CA CB H RESID 3 (K): ----- -0.205 ----- 0.256 -0.145 0.003 RESID 4 (N): ----- ----- ----- ----- -1.017 0.493 RESID 5 (W): ----- -0.059 ----- 0.217 0.106 -1.066 RESID 6 (F): ----- 0.486 ----- -1.289 -0.177 0.326 RESID 7 (D): ----- 0.094 ----- -1.523 0.823 0.166 RESID 8 (I): ----- -0.011 ----- 2.255 1.951 0.336 RESID 9 (T): ----- 0.119 ----- -2.118 0.739 0.366 RESID 10 (N): ----- 0.093 ----- ----- 0.076 0.280 RESID 11 (W): ----- 0.265 ----- ----- 0.082 0.333 RESID 12 (L): ----- 0.053 ----- -0.485 0.073 0.040 RESID 13 (W): ----- 0.022 ----- -1.936 -0.559 0.263 RESID 14 (Y): ----- -0.108 ----- -0.662 ----- -0.433 RESID 15 (I): ----- 0.238 ----- -1.513 -0.181 -0.267 RESID 16 (K): ----- -0.113 ----- 1.451 -0.155 -0.197 RESID 17 (L): ----- 0.338 ----- 0.495 0.423 -0.217 RESID 18 (F): ----- 0.286 ----- -0.500 -0.097 0.122 RESID 19 (I): ----- 0.129 ----- -0.231 0.052 0.964 RESID 20 (M): ----- 0.095 ----- 0.250 0.327 0.327 RESID 21 (I): ----- 0.188 ----- 0.337 0.455 0.993 RESID 22 (V): ----- 0.210 ----- 0.315 0.087 0.472 RESID 23 (G): ----- ----- ----- -0.393 ----- -0.237 RESID 24 (G): ----- ----- ----- 1.915 ----- 0.158 RESID 25 (L): ----- -0.210 ----- ----- -0.234 0.426 RESID 26 (V): ----- 0.103 ----- 0.200 -0.159 0.055 RESID 27 (K): ----- 0.032 ----- 1.032 0.149 -0.542 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 27 Average Difference: -0.069 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 22 Average Difference: 0.060 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 0.562 ppm Count: 23 Average Difference: -0.131 +/- 0.559 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 25 Average Difference: -0.127 +/- 0.446 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.224 0.206 RESID 2 (K): CA 56.600 56.600 57.096 -0.496 RESID 2 (K): CB 33.500 33.500 32.061 1.439 RESID 3 (K): HA 4.380 4.380 4.479 -0.099 RESID 3 (K): CA 56.700 56.700 56.240 0.460 RESID 3 (K): CB 33.300 33.300 33.950 -0.650 RESID 3 (K): H 8.380 8.380 8.603 -0.223 RESID 4 (N): CB 39.500 39.500 40.718 -1.218 RESID 4 (N): H 8.570 8.570 8.239 0.331 RESID 5 (W): HA 4.460 4.460 4.485 -0.025 RESID 5 (W): CA 59.200 59.200 59.140 0.060 RESID 5 (W): CB 29.200 29.200 28.962 0.238 RESID 5 (W): H 8.000 8.000 8.967 -0.967 RESID 6 (F): HA 4.280 4.280 3.628 0.652 RESID 6 (F): CA 59.000 59.000 60.311 -1.311 RESID 6 (F): CB 38.500 38.500 37.904 0.596 RESID 6 (F): H 7.400 7.400 7.303 0.097 RESID 7 (D): HA 4.590 4.590 4.675 -0.085 RESID 7 (D): CA 55.700 55.700 56.595 -0.895 RESID 7 (D): CB 41.400 41.400 41.933 -0.533 RESID 7 (D): H 7.860 7.860 7.796 0.064 RESID 8 (I): HA 4.050 4.050 3.952 0.098 RESID 8 (I): CA 65.400 65.400 64.282 1.118 RESID 8 (I): CB 38.600 38.600 37.036 1.564 RESID 8 (I): H 7.840 7.840 7.674 0.166 RESID 9 (T): HA 4.050 4.050 4.035 0.015 RESID 9 (T): CA 64.000 64.000 66.828 -2.828 RESID 9 (T): CB 69.100 69.100 68.614 0.486 RESID 9 (T): H 8.080 8.080 8.721 -0.641 RESID 10 (N): HA 4.650 4.650 4.466 0.184 RESID 10 (N): CB 38.700 38.700 37.817 0.883 RESID 10 (N): H 7.930 7.930 7.606 0.324 RESID 11 (W): HA 4.750 4.750 4.460 0.290 RESID 11 (W): CB 29.500 29.500 29.555 -0.055 RESID 11 (W): H 7.910 7.910 7.840 0.070 RESID 12 (L): HA 4.050 4.050 4.058 -0.008 RESID 12 (L): CA 57.900 57.900 58.580 -0.680 RESID 12 (L): CB 41.800 41.800 41.964 -0.164 RESID 12 (L): H 8.000 8.000 8.867 -0.867 RESID 13 (W): HA 4.250 4.250 4.303 -0.053 RESID 13 (W): CA 60.300 60.300 62.208 -1.908 RESID 13 (W): CB 28.700 28.700 29.293 -0.593 RESID 13 (W): H 7.850 7.850 7.808 0.042 RESID 14 (Y): HA 4.050 4.050 4.146 -0.096 RESID 14 (Y): CA 61.300 61.300 62.138 -0.838 RESID 14 (Y): H 7.400 7.400 7.975 -0.575 RESID 15 (I): HA 3.800 3.800 3.589 0.211 RESID 15 (I): CA 64.300 64.300 64.768 -0.468 RESID 15 (I): CB 37.700 37.700 37.689 0.011 RESID 15 (I): H 7.930 7.930 7.725 0.205 RESID 16 (K): HA 3.920 3.920 3.966 -0.046 RESID 16 (K): CA 60.100 60.100 59.165 0.935 RESID 16 (K): CB 32.000 32.000 31.912 0.088 RESID 16 (K): H 7.880 7.880 8.038 -0.158 RESID 17 (L): HA 4.080 4.080 3.727 0.353 RESID 17 (L): CA 58.200 58.200 57.722 0.478 RESID 17 (L): CB 41.700 41.700 41.518 0.182 RESID 17 (L): H 7.580 7.580 8.021 -0.441 RESID 18 (F): HA 4.140 4.140 3.991 0.149 RESID 18 (F): CA 61.900 61.900 61.383 0.517 RESID 18 (F): CB 38.900 38.900 38.881 0.019 RESID 18 (F): H 8.140 8.140 7.422 0.718 RESID 19 (I): HA 3.590 3.590 3.311 0.279 RESID 19 (I): CA 65.100 65.100 65.357 -0.257 RESID 19 (I): CB 37.900 37.900 37.767 0.133 RESID 19 (I): H 8.470 8.470 7.875 0.595 RESID 20 (M): HA 4.130 4.130 4.044 0.086 RESID 20 (M): CA 59.100 59.100 58.833 0.267 RESID 20 (M): CB 32.600 32.600 32.334 0.266 RESID 20 (M): H 8.110 8.110 8.002 0.108 RESID 21 (I): HA 3.810 3.810 3.650 0.160 RESID 21 (I): CA 65.100 65.100 64.742 0.358 RESID 21 (I): CB 38.300 38.300 37.960 0.340 RESID 21 (I): H 8.550 8.550 7.548 1.002 RESID 22 (V): HA 3.600 3.600 3.354 0.246 RESID 22 (V): CA 66.900 66.900 66.550 0.350 RESID 22 (V): CB 31.200 31.200 30.946 0.254 RESID 22 (V): H 8.640 8.640 8.206 0.434 RESID 23 (G): CA 46.900 46.900 46.984 -0.084 RESID 23 (G): H 8.320 8.320 8.461 -0.141 RESID 24 (G): CA 46.600 46.600 44.618 1.982 RESID 24 (G): H 7.620 7.620 7.482 0.138 RESID 25 (L): HA 4.230 4.230 4.427 -0.197 RESID 25 (L): CB 42.100 42.100 42.468 -0.368 RESID 25 (L): H 8.050 8.050 7.489 0.561 RESID 26 (V): HA 3.830 3.830 3.628 0.202 RESID 26 (V): CA 65.300 65.300 65.772 -0.471 RESID 26 (V): CB 32.000 32.000 31.904 0.096 RESID 26 (V): H 8.310 8.310 8.371 -0.061 RESID 27 (K): HA 4.220 4.220 4.233 -0.013 RESID 27 (K): CA 57.700 57.700 56.158 1.542 RESID 27 (K): CB 32.500 32.500 32.492 0.008 RESID 27 (K): H 7.850 7.850 8.235 -0.385 N HA C CA CB H RESID 3 (K): ----- -0.099 ----- 0.460 -0.650 -0.223 RESID 4 (N): ----- ----- ----- ----- -1.218 0.331 RESID 5 (W): ----- -0.025 ----- 0.060 0.238 -0.967 RESID 6 (F): ----- 0.652 ----- -1.311 0.596 0.097 RESID 7 (D): ----- -0.085 ----- -0.895 -0.533 0.064 RESID 8 (I): ----- 0.098 ----- 1.118 1.564 0.166 RESID 9 (T): ----- 0.015 ----- -2.828 0.486 -0.641 RESID 10 (N): ----- 0.184 ----- ----- 0.883 0.324 RESID 11 (W): ----- 0.290 ----- ----- -0.055 0.070 RESID 12 (L): ----- -0.008 ----- -0.680 -0.164 -0.867 RESID 13 (W): ----- -0.053 ----- -1.908 -0.593 0.042 RESID 14 (Y): ----- -0.096 ----- -0.838 ----- -0.575 RESID 15 (I): ----- 0.211 ----- -0.468 0.011 0.205 RESID 16 (K): ----- -0.046 ----- 0.935 0.088 -0.158 RESID 17 (L): ----- 0.353 ----- 0.478 0.182 -0.441 RESID 18 (F): ----- 0.149 ----- 0.517 0.019 0.718 RESID 19 (I): ----- 0.279 ----- -0.257 0.133 0.595 RESID 20 (M): ----- 0.086 ----- 0.267 0.266 0.108 RESID 21 (I): ----- 0.160 ----- 0.358 0.340 1.002 RESID 22 (V): ----- 0.246 ----- 0.350 0.254 0.434 RESID 23 (G): ----- ----- ----- -0.084 ----- -0.141 RESID 24 (G): ----- ----- ----- 1.982 ----- 0.138 RESID 25 (L): ----- -0.197 ----- ----- -0.368 0.561 RESID 26 (V): ----- 0.202 ----- -0.471 0.096 -0.061 RESID 27 (K): ----- -0.013 ----- 1.542 0.008 -0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 27 Average Difference: -0.095 +/- 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: 1.077 ppm Count: 22 Average Difference: 0.099 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 0.625 ppm Count: 23 Average Difference: -0.131 +/- 0.624 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 25 Average Difference: -0.016 +/- 0.482 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.380 0.050 RESID 2 (K): CA 56.600 56.600 56.529 0.071 RESID 2 (K): CB 33.500 33.500 32.994 0.506 RESID 3 (K): HA 4.380 4.380 4.308 0.072 RESID 3 (K): CA 56.700 56.700 56.136 0.564 RESID 3 (K): CB 33.300 33.300 33.080 0.221 RESID 3 (K): H 8.380 8.380 7.704 0.676 RESID 4 (N): CB 39.500 39.500 38.608 0.892 RESID 4 (N): H 8.570 8.570 8.709 -0.139 RESID 5 (W): HA 4.460 4.460 4.374 0.086 RESID 5 (W): CA 59.200 59.200 59.090 0.110 RESID 5 (W): CB 29.200 29.200 28.691 0.509 RESID 5 (W): H 8.000 8.000 8.918 -0.918 RESID 6 (F): HA 4.280 4.280 3.502 0.778 RESID 6 (F): CA 59.000 59.000 61.072 -2.072 RESID 6 (F): CB 38.500 38.500 38.605 -0.105 RESID 6 (F): H 7.400 7.400 7.490 -0.090 RESID 7 (D): HA 4.590 4.590 4.552 0.038 RESID 7 (D): CA 55.700 55.700 57.522 -1.822 RESID 7 (D): CB 41.400 41.400 41.241 0.159 RESID 7 (D): H 7.860 7.860 7.900 -0.040 RESID 8 (I): HA 4.050 4.050 4.156 -0.106 RESID 8 (I): CA 65.400 65.400 63.484 1.916 RESID 8 (I): CB 38.600 38.600 37.017 1.583 RESID 8 (I): H 7.840 7.840 7.441 0.399 RESID 9 (T): HA 4.050 4.050 4.006 0.044 RESID 9 (T): CA 64.000 64.000 66.752 -2.752 RESID 9 (T): CB 69.100 69.100 67.893 1.207 RESID 9 (T): H 8.080 8.080 8.587 -0.507 RESID 10 (N): HA 4.650 4.650 4.497 0.153 RESID 10 (N): CB 38.700 38.700 38.242 0.458 RESID 10 (N): H 7.930 7.930 7.789 0.141 RESID 11 (W): HA 4.750 4.750 4.441 0.309 RESID 11 (W): CB 29.500 29.500 29.334 0.166 RESID 11 (W): H 7.910 7.910 7.516 0.394 RESID 12 (L): HA 4.050 4.050 4.025 0.025 RESID 12 (L): CA 57.900 57.900 58.245 -0.345 RESID 12 (L): CB 41.800 41.800 41.877 -0.077 RESID 12 (L): H 8.000 8.000 7.774 0.226 RESID 13 (W): HA 4.250 4.250 4.301 -0.051 RESID 13 (W): CA 60.300 60.300 61.629 -1.329 RESID 13 (W): CB 28.700 28.700 29.506 -0.806 RESID 13 (W): H 7.850 7.850 8.423 -0.573 RESID 14 (Y): HA 4.050 4.050 4.116 -0.066 RESID 14 (Y): CA 61.300 61.300 61.772 -0.472 RESID 14 (Y): H 7.400 7.400 7.963 -0.563 RESID 15 (I): HA 3.800 3.800 3.623 0.177 RESID 15 (I): CA 64.300 64.300 65.111 -0.811 RESID 15 (I): CB 37.700 37.700 37.625 0.075 RESID 15 (I): H 7.930 7.930 7.647 0.283 RESID 16 (K): HA 3.920 3.920 4.043 -0.123 RESID 16 (K): CA 60.100 60.100 58.678 1.421 RESID 16 (K): CB 32.000 32.000 31.980 0.020 RESID 16 (K): H 7.880 7.880 7.445 0.435 RESID 17 (L): HA 4.080 4.080 3.778 0.302 RESID 17 (L): CA 58.200 58.200 57.474 0.726 RESID 17 (L): CB 41.700 41.700 41.034 0.666 RESID 17 (L): H 7.580 7.580 7.339 0.241 RESID 18 (F): HA 4.140 4.140 3.851 0.289 RESID 18 (F): CA 61.900 61.900 62.268 -0.368 RESID 18 (F): CB 38.900 38.900 38.787 0.113 RESID 18 (F): H 8.140 8.140 7.920 0.220 RESID 19 (I): HA 3.590 3.590 3.440 0.150 RESID 19 (I): CA 65.100 65.100 65.162 -0.062 RESID 19 (I): CB 37.900 37.900 37.722 0.178 RESID 19 (I): H 8.470 8.470 7.435 1.035 RESID 20 (M): HA 4.130 4.130 3.976 0.154 RESID 20 (M): CA 59.100 59.100 58.922 0.178 RESID 20 (M): CB 32.600 32.600 32.246 0.354 RESID 20 (M): H 8.110 8.110 7.455 0.655 RESID 21 (I): HA 3.810 3.810 3.610 0.200 RESID 21 (I): CA 65.100 65.100 65.250 -0.150 RESID 21 (I): CB 38.300 38.300 37.725 0.575 RESID 21 (I): H 8.550 8.550 8.392 0.158 RESID 22 (V): HA 3.600 3.600 3.546 0.054 RESID 22 (V): CA 66.900 66.900 65.947 0.953 RESID 22 (V): CB 31.200 31.200 30.189 1.011 RESID 22 (V): H 8.640 8.640 8.264 0.376 RESID 23 (G): CA 46.900 46.900 47.333 -0.433 RESID 23 (G): H 8.320 8.320 8.233 0.087 RESID 24 (G): CA 46.600 46.600 44.920 1.680 RESID 24 (G): H 7.620 7.620 7.267 0.353 RESID 25 (L): HA 4.230 4.230 4.367 -0.137 RESID 25 (L): CB 42.100 42.100 42.492 -0.392 RESID 25 (L): H 8.050 8.050 7.659 0.391 RESID 26 (V): HA 3.830 3.830 3.652 0.178 RESID 26 (V): CA 65.300 65.300 65.410 -0.110 RESID 26 (V): CB 32.000 32.000 32.069 -0.069 RESID 26 (V): H 8.310 8.310 8.338 -0.028 RESID 27 (K): HA 4.220 4.220 4.186 0.034 RESID 27 (K): CA 57.700 57.700 56.654 1.046 RESID 27 (K): CB 32.500 32.500 32.435 0.065 RESID 27 (K): H 7.850 7.850 8.359 -0.509 N HA C CA CB H RESID 3 (K): ----- 0.072 ----- 0.564 0.221 0.676 RESID 4 (N): ----- ----- ----- ----- 0.892 -0.139 RESID 5 (W): ----- 0.086 ----- 0.110 0.509 -0.918 RESID 6 (F): ----- 0.778 ----- -2.072 -0.105 -0.090 RESID 7 (D): ----- 0.038 ----- -1.822 0.159 -0.040 RESID 8 (I): ----- -0.106 ----- 1.916 1.583 0.399 RESID 9 (T): ----- 0.044 ----- -2.752 1.207 -0.507 RESID 10 (N): ----- 0.153 ----- ----- 0.458 0.141 RESID 11 (W): ----- 0.309 ----- ----- 0.166 0.394 RESID 12 (L): ----- 0.025 ----- -0.345 -0.077 0.226 RESID 13 (W): ----- -0.051 ----- -1.329 -0.806 -0.573 RESID 14 (Y): ----- -0.066 ----- -0.472 ----- -0.563 RESID 15 (I): ----- 0.177 ----- -0.811 0.075 0.283 RESID 16 (K): ----- -0.123 ----- 1.421 0.020 0.435 RESID 17 (L): ----- 0.302 ----- 0.726 0.666 0.241 RESID 18 (F): ----- 0.289 ----- -0.368 0.113 0.220 RESID 19 (I): ----- 0.150 ----- -0.062 0.178 1.035 RESID 20 (M): ----- 0.154 ----- 0.178 0.354 0.655 RESID 21 (I): ----- 0.200 ----- -0.150 0.575 0.158 RESID 22 (V): ----- 0.054 ----- 0.953 1.011 0.376 RESID 23 (G): ----- ----- ----- -0.433 ----- 0.087 RESID 24 (G): ----- ----- ----- 1.680 ----- 0.353 RESID 25 (L): ----- -0.137 ----- ----- -0.392 0.391 RESID 26 (V): ----- 0.178 ----- -0.110 -0.069 -0.028 RESID 27 (K): ----- 0.034 ----- 1.046 0.065 -0.509 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 27 Average Difference: -0.094 +/- 0.202 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: 1.162 ppm Count: 22 Average Difference: 0.094 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 0.604 ppm Count: 23 Average Difference: -0.318 +/- 0.525 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 25 Average Difference: -0.108 +/- 0.452 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.555 -0.125 RESID 2 (K): CA 56.600 56.600 55.928 0.672 RESID 2 (K): CB 33.500 33.500 33.199 0.301 RESID 3 (K): HA 4.380 4.380 4.386 -0.006 RESID 3 (K): CA 56.700 56.700 56.479 0.221 RESID 3 (K): CB 33.300 33.300 33.724 -0.424 RESID 3 (K): H 8.380 8.380 8.789 -0.409 RESID 4 (N): CB 39.500 39.500 40.097 -0.597 RESID 4 (N): H 8.570 8.570 7.809 0.761 RESID 5 (W): HA 4.460 4.460 4.412 0.048 RESID 5 (W): CA 59.200 59.200 59.516 -0.316 RESID 5 (W): CB 29.200 29.200 28.888 0.312 RESID 5 (W): H 8.000 8.000 8.774 -0.774 RESID 6 (F): HA 4.280 4.280 3.708 0.572 RESID 6 (F): CA 59.000 59.000 60.816 -1.816 RESID 6 (F): CB 38.500 38.500 38.559 -0.059 RESID 6 (F): H 7.400 7.400 7.162 0.238 RESID 7 (D): HA 4.590 4.590 4.418 0.172 RESID 7 (D): CA 55.700 55.700 57.348 -1.648 RESID 7 (D): CB 41.400 41.400 41.579 -0.179 RESID 7 (D): H 7.860 7.860 7.882 -0.022 RESID 8 (I): HA 4.050 4.050 4.062 -0.012 RESID 8 (I): CA 65.400 65.400 63.443 1.957 RESID 8 (I): CB 38.600 38.600 36.879 1.721 RESID 8 (I): H 7.840 7.840 7.428 0.412 RESID 9 (T): HA 4.050 4.050 4.001 0.049 RESID 9 (T): CA 64.000 64.000 66.534 -2.534 RESID 9 (T): CB 69.100 69.100 68.450 0.650 RESID 9 (T): H 8.080 8.080 8.325 -0.245 RESID 10 (N): HA 4.650 4.650 4.442 0.208 RESID 10 (N): CB 38.700 38.700 38.031 0.669 RESID 10 (N): H 7.930 7.930 7.712 0.218 RESID 11 (W): HA 4.750 4.750 4.436 0.314 RESID 11 (W): CB 29.500 29.500 29.429 0.071 RESID 11 (W): H 7.910 7.910 7.560 0.350 RESID 12 (L): HA 4.050 4.050 3.971 0.079 RESID 12 (L): CA 57.900 57.900 58.099 -0.199 RESID 12 (L): CB 41.800 41.800 41.536 0.264 RESID 12 (L): H 8.000 8.000 8.250 -0.250 RESID 13 (W): HA 4.250 4.250 4.244 0.006 RESID 13 (W): CA 60.300 60.300 62.592 -2.292 RESID 13 (W): CB 28.700 28.700 29.281 -0.581 RESID 13 (W): H 7.850 7.850 7.939 -0.089 RESID 14 (Y): HA 4.050 4.050 4.119 -0.069 RESID 14 (Y): CA 61.300 61.300 61.847 -0.547 RESID 14 (Y): H 7.400 7.400 7.722 -0.322 RESID 15 (I): HA 3.800 3.800 3.642 0.158 RESID 15 (I): CA 64.300 64.300 65.217 -0.917 RESID 15 (I): CB 37.700 37.700 37.912 -0.212 RESID 15 (I): H 7.930 7.930 7.721 0.209 RESID 16 (K): HA 3.920 3.920 3.959 -0.039 RESID 16 (K): CA 60.100 60.100 59.129 0.971 RESID 16 (K): CB 32.000 32.000 31.835 0.165 RESID 16 (K): H 7.880 7.880 8.131 -0.251 RESID 17 (L): HA 4.080 4.080 3.759 0.321 RESID 17 (L): CA 58.200 58.200 57.616 0.584 RESID 17 (L): CB 41.700 41.700 41.449 0.251 RESID 17 (L): H 7.580 7.580 7.751 -0.171 RESID 18 (F): HA 4.140 4.140 4.016 0.124 RESID 18 (F): CA 61.900 61.900 61.408 0.492 RESID 18 (F): CB 38.900 38.900 38.969 -0.070 RESID 18 (F): H 8.140 8.140 7.399 0.741 RESID 19 (I): HA 3.590 3.590 3.324 0.267 RESID 19 (I): CA 65.100 65.100 65.342 -0.242 RESID 19 (I): CB 37.900 37.900 37.778 0.122 RESID 19 (I): H 8.470 8.470 7.899 0.571 RESID 20 (M): HA 4.130 4.130 4.038 0.092 RESID 20 (M): CA 59.100 59.100 58.840 0.259 RESID 20 (M): CB 32.600 32.600 32.322 0.279 RESID 20 (M): H 8.110 8.110 7.948 0.162 RESID 21 (I): HA 3.810 3.810 3.643 0.167 RESID 21 (I): CA 65.100 65.100 64.870 0.230 RESID 21 (I): CB 38.300 38.300 37.916 0.384 RESID 21 (I): H 8.550 8.550 7.522 1.028 RESID 22 (V): HA 3.600 3.600 3.368 0.232 RESID 22 (V): CA 66.900 66.900 66.510 0.390 RESID 22 (V): CB 31.200 31.200 30.886 0.314 RESID 22 (V): H 8.640 8.640 8.204 0.436 RESID 23 (G): CA 46.900 46.900 47.058 -0.158 RESID 23 (G): H 8.320 8.320 8.500 -0.180 RESID 24 (G): CA 46.600 46.600 44.754 1.846 RESID 24 (G): H 7.620 7.620 7.523 0.097 RESID 25 (L): HA 4.230 4.230 4.221 0.009 RESID 25 (L): CB 42.100 42.100 42.260 -0.160 RESID 25 (L): H 8.050 8.050 7.827 0.223 RESID 26 (V): HA 3.830 3.830 3.661 0.169 RESID 26 (V): CA 65.300 65.300 65.419 -0.119 RESID 26 (V): CB 32.000 32.000 32.121 -0.121 RESID 26 (V): H 8.310 8.310 8.350 -0.040 RESID 27 (K): HA 4.220 4.220 4.261 -0.041 RESID 27 (K): CA 57.700 57.700 56.659 1.041 RESID 27 (K): CB 32.500 32.500 32.447 0.053 RESID 27 (K): H 7.850 7.850 8.352 -0.502 N HA C CA CB H RESID 3 (K): ----- -0.006 ----- 0.221 -0.424 -0.409 RESID 4 (N): ----- ----- ----- ----- -0.597 0.761 RESID 5 (W): ----- 0.048 ----- -0.316 0.312 -0.774 RESID 6 (F): ----- 0.572 ----- -1.816 -0.059 0.238 RESID 7 (D): ----- 0.172 ----- -1.648 -0.179 -0.022 RESID 8 (I): ----- -0.012 ----- 1.957 1.721 0.412 RESID 9 (T): ----- 0.049 ----- -2.534 0.650 -0.245 RESID 10 (N): ----- 0.208 ----- ----- 0.669 0.218 RESID 11 (W): ----- 0.314 ----- ----- 0.071 0.350 RESID 12 (L): ----- 0.079 ----- -0.199 0.264 -0.250 RESID 13 (W): ----- 0.006 ----- -2.292 -0.581 -0.089 RESID 14 (Y): ----- -0.069 ----- -0.547 ----- -0.322 RESID 15 (I): ----- 0.158 ----- -0.917 -0.212 0.209 RESID 16 (K): ----- -0.039 ----- 0.971 0.165 -0.251 RESID 17 (L): ----- 0.321 ----- 0.584 0.251 -0.171 RESID 18 (F): ----- 0.124 ----- 0.492 -0.070 0.741 RESID 19 (I): ----- 0.267 ----- -0.242 0.122 0.571 RESID 20 (M): ----- 0.092 ----- 0.259 0.279 0.162 RESID 21 (I): ----- 0.167 ----- 0.230 0.384 1.028 RESID 22 (V): ----- 0.232 ----- 0.390 0.314 0.436 RESID 23 (G): ----- ----- ----- -0.158 ----- -0.180 RESID 24 (G): ----- ----- ----- 1.846 ----- 0.097 RESID 25 (L): ----- 0.009 ----- ----- -0.160 0.223 RESID 26 (V): ----- 0.169 ----- -0.119 -0.121 -0.040 RESID 27 (K): ----- -0.041 ----- 1.041 0.053 -0.502 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 27 Average Difference: -0.108 +/- 0.165 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: 1.162 ppm Count: 22 Average Difference: 0.096 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 0.490 ppm Count: 23 Average Difference: -0.137 +/- 0.481 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 25 Average Difference: -0.088 +/- 0.429 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.196 0.234 RESID 2 (K): CA 56.600 56.600 57.175 -0.575 RESID 2 (K): CB 33.500 33.500 32.439 1.061 RESID 3 (K): HA 4.380 4.380 4.628 -0.248 RESID 3 (K): CA 56.700 56.700 54.523 2.177 RESID 3 (K): CB 33.300 33.300 35.520 -2.220 RESID 3 (K): H 8.380 8.380 8.313 0.067 RESID 4 (N): CB 39.500 39.500 39.264 0.236 RESID 4 (N): H 8.570 8.570 8.601 -0.031 RESID 5 (W): HA 4.460 4.460 4.436 0.024 RESID 5 (W): CA 59.200 59.200 58.294 0.906 RESID 5 (W): CB 29.200 29.200 28.825 0.375 RESID 5 (W): H 8.000 8.000 8.624 -0.624 RESID 6 (F): HA 4.280 4.280 3.546 0.734 RESID 6 (F): CA 59.000 59.000 61.383 -2.383 RESID 6 (F): CB 38.500 38.500 38.465 0.035 RESID 6 (F): H 7.400 7.400 6.997 0.403 RESID 7 (D): HA 4.590 4.590 4.499 0.091 RESID 7 (D): CA 55.700 55.700 57.411 -1.711 RESID 7 (D): CB 41.400 41.400 41.154 0.246 RESID 7 (D): H 7.860 7.860 7.838 0.022 RESID 8 (I): HA 4.050 4.050 4.148 -0.098 RESID 8 (I): CA 65.400 65.400 63.512 1.888 RESID 8 (I): CB 38.600 38.600 36.698 1.902 RESID 8 (I): H 7.840 7.840 7.627 0.213 RESID 9 (T): HA 4.050 4.050 3.994 0.056 RESID 9 (T): CA 64.000 64.000 66.731 -2.731 RESID 9 (T): CB 69.100 69.100 68.421 0.679 RESID 9 (T): H 8.080 8.080 8.002 0.078 RESID 10 (N): HA 4.650 4.650 4.471 0.179 RESID 10 (N): CB 38.700 38.700 38.507 0.193 RESID 10 (N): H 7.930 7.930 7.692 0.238 RESID 11 (W): HA 4.750 4.750 4.482 0.268 RESID 11 (W): CB 29.500 29.500 29.541 -0.041 RESID 11 (W): H 7.910 7.910 7.505 0.405 RESID 12 (L): HA 4.050 4.050 4.029 0.021 RESID 12 (L): CA 57.900 57.900 57.962 -0.062 RESID 12 (L): CB 41.800 41.800 41.753 0.047 RESID 12 (L): H 8.000 8.000 8.504 -0.504 RESID 13 (W): HA 4.250 4.250 4.344 -0.094 RESID 13 (W): CA 60.300 60.300 61.640 -1.340 RESID 13 (W): CB 28.700 28.700 29.645 -0.945 RESID 13 (W): H 7.850 7.850 8.234 -0.384 RESID 14 (Y): HA 4.050 4.050 4.254 -0.204 RESID 14 (Y): CA 61.300 61.300 60.569 0.731 RESID 14 (Y): H 7.400 7.400 7.741 -0.341 RESID 15 (I): HA 3.800 3.800 3.399 0.401 RESID 15 (I): CA 64.300 64.300 64.945 -0.645 RESID 15 (I): CB 37.700 37.700 37.535 0.165 RESID 15 (I): H 7.930 7.930 7.534 0.396 RESID 16 (K): HA 3.920 3.920 4.001 -0.081 RESID 16 (K): CA 60.100 60.100 58.945 1.155 RESID 16 (K): CB 32.000 32.000 31.805 0.195 RESID 16 (K): H 7.880 7.880 7.478 0.402 RESID 17 (L): HA 4.080 4.080 3.881 0.199 RESID 17 (L): CA 58.200 58.200 57.748 0.452 RESID 17 (L): CB 41.700 41.700 40.961 0.739 RESID 17 (L): H 7.580 7.580 7.297 0.283 RESID 18 (F): HA 4.140 4.140 3.945 0.195 RESID 18 (F): CA 61.900 61.900 62.520 -0.620 RESID 18 (F): CB 38.900 38.900 38.545 0.355 RESID 18 (F): H 8.140 8.140 7.654 0.486 RESID 19 (I): HA 3.590 3.590 3.556 0.034 RESID 19 (I): CA 65.100 65.100 64.918 0.182 RESID 19 (I): CB 37.900 37.900 37.753 0.147 RESID 19 (I): H 8.470 8.470 7.365 1.105 RESID 20 (M): HA 4.130 4.130 4.018 0.112 RESID 20 (M): CA 59.100 59.100 58.687 0.413 RESID 20 (M): CB 32.600 32.600 32.133 0.467 RESID 20 (M): H 8.110 8.110 7.411 0.699 RESID 21 (I): HA 3.810 3.810 3.622 0.188 RESID 21 (I): CA 65.100 65.100 65.340 -0.240 RESID 21 (I): CB 38.300 38.300 37.662 0.638 RESID 21 (I): H 8.550 8.550 8.449 0.101 RESID 22 (V): HA 3.600 3.600 3.523 0.077 RESID 22 (V): CA 66.900 66.900 66.571 0.329 RESID 22 (V): CB 31.200 31.200 30.651 0.549 RESID 22 (V): H 8.640 8.640 8.163 0.477 RESID 23 (G): CA 46.900 46.900 47.201 -0.301 RESID 23 (G): H 8.320 8.320 8.191 0.129 RESID 24 (G): CA 46.600 46.600 44.661 1.939 RESID 24 (G): H 7.620 7.620 7.302 0.318 RESID 25 (L): HA 4.230 4.230 4.524 -0.294 RESID 25 (L): CB 42.100 42.100 42.487 -0.387 RESID 25 (L): H 8.050 8.050 7.690 0.360 RESID 26 (V): HA 3.830 3.830 3.712 0.118 RESID 26 (V): CA 65.300 65.300 65.757 -0.457 RESID 26 (V): CB 32.000 32.000 31.738 0.261 RESID 26 (V): H 8.310 8.310 8.427 -0.117 RESID 27 (K): HA 4.220 4.220 4.286 -0.066 RESID 27 (K): CA 57.700 57.700 56.597 1.103 RESID 27 (K): CB 32.500 32.500 32.232 0.268 RESID 27 (K): H 7.850 7.850 8.523 -0.673 N HA C CA CB H RESID 3 (K): ----- -0.248 ----- 2.177 -2.220 0.067 RESID 4 (N): ----- ----- ----- ----- 0.236 -0.031 RESID 5 (W): ----- 0.024 ----- 0.906 0.375 -0.624 RESID 6 (F): ----- 0.734 ----- -2.383 0.035 0.403 RESID 7 (D): ----- 0.091 ----- -1.711 0.246 0.022 RESID 8 (I): ----- -0.098 ----- 1.888 1.902 0.213 RESID 9 (T): ----- 0.056 ----- -2.731 0.679 0.078 RESID 10 (N): ----- 0.179 ----- ----- 0.193 0.238 RESID 11 (W): ----- 0.268 ----- ----- -0.041 0.405 RESID 12 (L): ----- 0.021 ----- -0.062 0.047 -0.504 RESID 13 (W): ----- -0.094 ----- -1.340 -0.945 -0.384 RESID 14 (Y): ----- -0.204 ----- 0.731 ----- -0.341 RESID 15 (I): ----- 0.401 ----- -0.645 0.165 0.396 RESID 16 (K): ----- -0.081 ----- 1.155 0.195 0.402 RESID 17 (L): ----- 0.199 ----- 0.452 0.739 0.283 RESID 18 (F): ----- 0.195 ----- -0.620 0.355 0.486 RESID 19 (I): ----- 0.034 ----- 0.182 0.147 1.105 RESID 20 (M): ----- 0.112 ----- 0.413 0.467 0.699 RESID 21 (I): ----- 0.188 ----- -0.240 0.638 0.101 RESID 22 (V): ----- 0.077 ----- 0.329 0.549 0.477 RESID 23 (G): ----- ----- ----- -0.301 ----- 0.129 RESID 24 (G): ----- ----- ----- 1.939 ----- 0.318 RESID 25 (L): ----- -0.294 ----- ----- -0.387 0.360 RESID 26 (V): ----- 0.118 ----- -0.457 0.261 -0.117 RESID 27 (K): ----- -0.066 ----- 1.103 0.268 -0.673 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 27 Average Difference: -0.059 +/- 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: 1.276 ppm Count: 22 Average Difference: -0.010 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 0.761 ppm Count: 23 Average Difference: -0.216 +/- 0.746 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 25 Average Difference: -0.140 +/- 0.416 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.381 0.049 RESID 2 (K): CA 56.600 56.600 56.547 0.053 RESID 2 (K): CB 33.500 33.500 32.288 1.212 RESID 3 (K): HA 4.380 4.380 4.583 -0.203 RESID 3 (K): CA 56.700 56.700 55.120 1.580 RESID 3 (K): CB 33.300 33.300 35.170 -1.870 RESID 3 (K): H 8.380 8.380 8.117 0.263 RESID 4 (N): CB 39.500 39.500 39.104 0.396 RESID 4 (N): H 8.570 8.570 8.739 -0.169 RESID 5 (W): HA 4.460 4.460 4.372 0.088 RESID 5 (W): CA 59.200 59.200 59.528 -0.328 RESID 5 (W): CB 29.200 29.200 28.774 0.426 RESID 5 (W): H 8.000 8.000 9.006 -1.006 RESID 6 (F): HA 4.280 4.280 3.568 0.712 RESID 6 (F): CA 59.000 59.000 60.683 -1.683 RESID 6 (F): CB 38.500 38.500 38.605 -0.105 RESID 6 (F): H 7.400 7.400 7.432 -0.032 RESID 7 (D): HA 4.590 4.590 4.521 0.069 RESID 7 (D): CA 55.700 55.700 57.530 -1.830 RESID 7 (D): CB 41.400 41.400 41.321 0.079 RESID 7 (D): H 7.860 7.860 7.860 0.000 RESID 8 (I): HA 4.050 4.050 3.986 0.064 RESID 8 (I): CA 65.400 65.400 64.026 1.374 RESID 8 (I): CB 38.600 38.600 37.074 1.526 RESID 8 (I): H 7.840 7.840 7.730 0.110 RESID 9 (T): HA 4.050 4.050 3.997 0.053 RESID 9 (T): CA 64.000 64.000 66.678 -2.678 RESID 9 (T): CB 69.100 69.100 68.217 0.883 RESID 9 (T): H 8.080 8.080 8.660 -0.580 RESID 10 (N): HA 4.650 4.650 4.291 0.359 RESID 10 (N): CB 38.700 38.700 38.326 0.374 RESID 10 (N): H 7.930 7.930 7.517 0.413 RESID 11 (W): HA 4.750 4.750 4.544 0.206 RESID 11 (W): CB 29.500 29.500 29.662 -0.162 RESID 11 (W): H 7.910 7.910 7.604 0.306 RESID 12 (L): HA 4.050 4.050 4.086 -0.036 RESID 12 (L): CA 57.900 57.900 57.897 0.003 RESID 12 (L): CB 41.800 41.800 41.968 -0.168 RESID 12 (L): H 8.000 8.000 8.505 -0.505 RESID 13 (W): HA 4.250 4.250 4.269 -0.019 RESID 13 (W): CA 60.300 60.300 62.127 -1.827 RESID 13 (W): CB 28.700 28.700 29.385 -0.685 RESID 13 (W): H 7.850 7.850 8.444 -0.594 RESID 14 (Y): HA 4.050 4.050 4.217 -0.167 RESID 14 (Y): CA 61.300 61.300 60.889 0.411 RESID 14 (Y): H 7.400 7.400 7.886 -0.486 RESID 15 (I): HA 3.800 3.800 3.550 0.250 RESID 15 (I): CA 64.300 64.300 63.475 0.825 RESID 15 (I): CB 37.700 37.700 36.813 0.887 RESID 15 (I): H 7.930 7.930 7.778 0.152 RESID 16 (K): HA 3.920 3.920 3.996 -0.076 RESID 16 (K): CA 60.100 60.100 59.015 1.085 RESID 16 (K): CB 32.000 32.000 32.026 -0.026 RESID 16 (K): H 7.880 7.880 7.326 0.554 RESID 17 (L): HA 4.080 4.080 3.848 0.232 RESID 17 (L): CA 58.200 58.200 57.819 0.381 RESID 17 (L): CB 41.700 41.700 40.853 0.847 RESID 17 (L): H 7.580 7.580 7.233 0.347 RESID 18 (F): HA 4.140 4.140 3.942 0.198 RESID 18 (F): CA 61.900 61.900 62.052 -0.152 RESID 18 (F): CB 38.900 38.900 38.688 0.212 RESID 18 (F): H 8.140 8.140 7.597 0.543 RESID 19 (I): HA 3.590 3.590 3.395 0.195 RESID 19 (I): CA 65.100 65.100 65.192 -0.091 RESID 19 (I): CB 37.900 37.900 37.657 0.243 RESID 19 (I): H 8.470 8.470 7.394 1.076 RESID 20 (M): HA 4.130 4.130 3.978 0.152 RESID 20 (M): CA 59.100 59.100 59.219 -0.119 RESID 20 (M): CB 32.600 32.600 32.550 0.050 RESID 20 (M): H 8.110 8.110 7.516 0.594 RESID 21 (I): HA 3.810 3.810 3.618 0.192 RESID 21 (I): CA 65.100 65.100 65.424 -0.324 RESID 21 (I): CB 38.300 38.300 37.773 0.527 RESID 21 (I): H 8.550 8.550 8.213 0.337 RESID 22 (V): HA 3.600 3.600 3.439 0.161 RESID 22 (V): CA 66.900 66.900 66.235 0.665 RESID 22 (V): CB 31.200 31.200 30.852 0.348 RESID 22 (V): H 8.640 8.640 8.252 0.388 RESID 23 (G): CA 46.900 46.900 47.044 -0.144 RESID 23 (G): H 8.320 8.320 8.228 0.092 RESID 24 (G): CA 46.600 46.600 44.734 1.866 RESID 24 (G): H 7.620 7.620 7.465 0.155 RESID 25 (L): HA 4.230 4.230 4.414 -0.184 RESID 25 (L): CB 42.100 42.100 42.330 -0.230 RESID 25 (L): H 8.050 8.050 7.682 0.368 RESID 26 (V): HA 3.830 3.830 3.692 0.138 RESID 26 (V): CA 65.300 65.300 65.768 -0.468 RESID 26 (V): CB 32.000 32.000 32.183 -0.183 RESID 26 (V): H 8.310 8.310 8.345 -0.035 RESID 27 (K): HA 4.220 4.220 4.259 -0.039 RESID 27 (K): CA 57.700 57.700 56.783 0.917 RESID 27 (K): CB 32.500 32.500 32.382 0.118 RESID 27 (K): H 7.850 7.850 8.460 -0.610 N HA C CA CB H RESID 3 (K): ----- -0.203 ----- 1.580 -1.870 0.263 RESID 4 (N): ----- ----- ----- ----- 0.396 -0.169 RESID 5 (W): ----- 0.088 ----- -0.328 0.426 -1.006 RESID 6 (F): ----- 0.712 ----- -1.683 -0.105 -0.032 RESID 7 (D): ----- 0.069 ----- -1.830 0.079 0.000 RESID 8 (I): ----- 0.064 ----- 1.374 1.526 0.110 RESID 9 (T): ----- 0.053 ----- -2.678 0.883 -0.580 RESID 10 (N): ----- 0.359 ----- ----- 0.374 0.413 RESID 11 (W): ----- 0.206 ----- ----- -0.162 0.306 RESID 12 (L): ----- -0.036 ----- 0.003 -0.168 -0.505 RESID 13 (W): ----- -0.019 ----- -1.827 -0.685 -0.594 RESID 14 (Y): ----- -0.167 ----- 0.411 ----- -0.486 RESID 15 (I): ----- 0.250 ----- 0.825 0.887 0.152 RESID 16 (K): ----- -0.076 ----- 1.085 -0.026 0.554 RESID 17 (L): ----- 0.232 ----- 0.381 0.847 0.347 RESID 18 (F): ----- 0.198 ----- -0.152 0.212 0.543 RESID 19 (I): ----- 0.195 ----- -0.091 0.243 1.076 RESID 20 (M): ----- 0.152 ----- -0.119 0.050 0.594 RESID 21 (I): ----- 0.192 ----- -0.324 0.527 0.337 RESID 22 (V): ----- 0.161 ----- 0.665 0.348 0.388 RESID 23 (G): ----- ----- ----- -0.144 ----- 0.092 RESID 24 (G): ----- ----- ----- 1.866 ----- 0.155 RESID 25 (L): ----- -0.184 ----- ----- -0.230 0.368 RESID 26 (V): ----- 0.138 ----- -0.468 -0.183 -0.035 RESID 27 (K): ----- -0.039 ----- 0.917 0.118 -0.610 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 27 Average Difference: -0.091 +/- 0.200 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: 1.138 ppm Count: 22 Average Difference: 0.022 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 0.698 ppm Count: 23 Average Difference: -0.204 +/- 0.682 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 25 Average Difference: -0.067 +/- 0.479 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.322 0.108 RESID 2 (K): CA 56.600 56.600 56.616 -0.016 RESID 2 (K): CB 33.500 33.500 32.960 0.540 RESID 3 (K): HA 4.380 4.380 4.332 0.048 RESID 3 (K): CA 56.700 56.700 56.280 0.420 RESID 3 (K): CB 33.300 33.300 33.279 0.021 RESID 3 (K): H 8.380 8.380 8.589 -0.209 RESID 4 (N): CB 39.500 39.500 40.151 -0.651 RESID 4 (N): H 8.570 8.570 8.503 0.067 RESID 5 (W): HA 4.460 4.460 4.436 0.024 RESID 5 (W): CA 59.200 59.200 58.749 0.451 RESID 5 (W): CB 29.200 29.200 28.604 0.596 RESID 5 (W): H 8.000 8.000 9.199 -1.199 RESID 6 (F): HA 4.280 4.280 3.668 0.612 RESID 6 (F): CA 59.000 59.000 60.907 -1.907 RESID 6 (F): CB 38.500 38.500 38.330 0.170 RESID 6 (F): H 7.400 7.400 7.509 -0.109 RESID 7 (D): HA 4.590 4.590 4.511 0.079 RESID 7 (D): CA 55.700 55.700 57.316 -1.616 RESID 7 (D): CB 41.400 41.400 41.322 0.078 RESID 7 (D): H 7.860 7.860 8.090 -0.230 RESID 8 (I): HA 4.050 4.050 3.985 0.065 RESID 8 (I): CA 65.400 65.400 63.827 1.573 RESID 8 (I): CB 38.600 38.600 37.100 1.500 RESID 8 (I): H 7.840 7.840 7.531 0.309 RESID 9 (T): HA 4.050 4.050 3.961 0.089 RESID 9 (T): CA 64.000 64.000 66.391 -2.391 RESID 9 (T): CB 69.100 69.100 68.234 0.866 RESID 9 (T): H 8.080 8.080 8.641 -0.561 RESID 10 (N): HA 4.650 4.650 4.342 0.308 RESID 10 (N): CB 38.700 38.700 38.285 0.415 RESID 10 (N): H 7.930 7.930 7.578 0.352 RESID 11 (W): HA 4.750 4.750 4.523 0.227 RESID 11 (W): CB 29.500 29.500 29.639 -0.139 RESID 11 (W): H 7.910 7.910 7.588 0.322 RESID 12 (L): HA 4.050 4.050 4.067 -0.017 RESID 12 (L): CA 57.900 57.900 57.723 0.177 RESID 12 (L): CB 41.800 41.800 41.611 0.189 RESID 12 (L): H 8.000 8.000 8.226 -0.226 RESID 13 (W): HA 4.250 4.250 4.302 -0.052 RESID 13 (W): CA 60.300 60.300 61.984 -1.684 RESID 13 (W): CB 28.700 28.700 29.380 -0.680 RESID 13 (W): H 7.850 7.850 8.451 -0.601 RESID 14 (Y): HA 4.050 4.050 4.222 -0.172 RESID 14 (Y): CA 61.300 61.300 60.889 0.411 RESID 14 (Y): H 7.400 7.400 7.932 -0.532 RESID 15 (I): HA 3.800 3.800 3.581 0.219 RESID 15 (I): CA 64.300 64.300 63.431 0.869 RESID 15 (I): CB 37.700 37.700 36.699 1.001 RESID 15 (I): H 7.930 7.930 7.661 0.269 RESID 16 (K): HA 3.920 3.920 4.042 -0.122 RESID 16 (K): CA 60.100 60.100 58.691 1.409 RESID 16 (K): CB 32.000 32.000 32.062 -0.062 RESID 16 (K): H 7.880 7.880 7.324 0.556 RESID 17 (L): HA 4.080 4.080 3.887 0.193 RESID 17 (L): CA 58.200 58.200 57.610 0.590 RESID 17 (L): CB 41.700 41.700 40.884 0.816 RESID 17 (L): H 7.580 7.580 7.265 0.315 RESID 18 (F): HA 4.140 4.140 3.923 0.217 RESID 18 (F): CA 61.900 61.900 62.089 -0.189 RESID 18 (F): CB 38.900 38.900 38.661 0.239 RESID 18 (F): H 8.140 8.140 7.656 0.484 RESID 19 (I): HA 3.590 3.590 3.417 0.173 RESID 19 (I): CA 65.100 65.100 65.206 -0.106 RESID 19 (I): CB 37.900 37.900 37.734 0.166 RESID 19 (I): H 8.470 8.470 7.430 1.040 RESID 20 (M): HA 4.130 4.130 3.998 0.132 RESID 20 (M): CA 59.100 59.100 59.064 0.036 RESID 20 (M): CB 32.600 32.600 32.444 0.156 RESID 20 (M): H 8.110 8.110 7.322 0.788 RESID 21 (I): HA 3.810 3.810 3.635 0.175 RESID 21 (I): CA 65.100 65.100 65.366 -0.266 RESID 21 (I): CB 38.300 38.300 37.814 0.486 RESID 21 (I): H 8.550 8.550 8.189 0.361 RESID 22 (V): HA 3.600 3.600 3.425 0.175 RESID 22 (V): CA 66.900 66.900 66.375 0.525 RESID 22 (V): CB 31.200 31.200 30.940 0.260 RESID 22 (V): H 8.640 8.640 8.228 0.412 RESID 23 (G): CA 46.900 46.900 47.002 -0.102 RESID 23 (G): H 8.320 8.320 8.243 0.077 RESID 24 (G): CA 46.600 46.600 45.061 1.539 RESID 24 (G): H 7.620 7.620 7.527 0.093 RESID 25 (L): HA 4.230 4.230 4.476 -0.246 RESID 25 (L): CB 42.100 42.100 42.536 -0.436 RESID 25 (L): H 8.050 8.050 7.551 0.499 RESID 26 (V): HA 3.830 3.830 3.698 0.132 RESID 26 (V): CA 65.300 65.300 65.467 -0.167 RESID 26 (V): CB 32.000 32.000 32.026 -0.027 RESID 26 (V): H 8.310 8.310 8.376 -0.066 RESID 27 (K): HA 4.220 4.220 4.316 -0.096 RESID 27 (K): CA 57.700 57.700 56.547 1.153 RESID 27 (K): CB 32.500 32.500 32.435 0.065 RESID 27 (K): H 7.850 7.850 8.419 -0.569 N HA C CA CB H RESID 3 (K): ----- 0.048 ----- 0.420 0.021 -0.209 RESID 4 (N): ----- ----- ----- ----- -0.651 0.067 RESID 5 (W): ----- 0.024 ----- 0.451 0.596 -1.199 RESID 6 (F): ----- 0.612 ----- -1.907 0.170 -0.109 RESID 7 (D): ----- 0.079 ----- -1.616 0.078 -0.230 RESID 8 (I): ----- 0.065 ----- 1.573 1.500 0.309 RESID 9 (T): ----- 0.089 ----- -2.391 0.866 -0.561 RESID 10 (N): ----- 0.308 ----- ----- 0.415 0.352 RESID 11 (W): ----- 0.227 ----- ----- -0.139 0.322 RESID 12 (L): ----- -0.017 ----- 0.177 0.189 -0.226 RESID 13 (W): ----- -0.052 ----- -1.684 -0.680 -0.601 RESID 14 (Y): ----- -0.172 ----- 0.411 ----- -0.532 RESID 15 (I): ----- 0.219 ----- 0.869 1.001 0.269 RESID 16 (K): ----- -0.122 ----- 1.409 -0.062 0.556 RESID 17 (L): ----- 0.193 ----- 0.590 0.816 0.315 RESID 18 (F): ----- 0.217 ----- -0.189 0.239 0.484 RESID 19 (I): ----- 0.173 ----- -0.106 0.166 1.040 RESID 20 (M): ----- 0.132 ----- 0.036 0.156 0.788 RESID 21 (I): ----- 0.175 ----- -0.266 0.486 0.361 RESID 22 (V): ----- 0.175 ----- 0.525 0.260 0.412 RESID 23 (G): ----- ----- ----- -0.102 ----- 0.077 RESID 24 (G): ----- ----- ----- 1.539 ----- 0.093 RESID 25 (L): ----- -0.246 ----- ----- -0.436 0.499 RESID 26 (V): ----- 0.132 ----- -0.167 -0.027 -0.066 RESID 27 (K): ----- -0.096 ----- 1.153 0.065 -0.569 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 27 Average Difference: -0.099 +/- 0.170 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: 1.068 ppm Count: 22 Average Difference: -0.032 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 0.555 ppm Count: 23 Average Difference: -0.242 +/- 0.510 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 25 Average Difference: -0.066 +/- 0.504 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.215 0.215 RESID 2 (K): CA 56.600 56.600 56.434 0.166 RESID 2 (K): CB 33.500 33.500 31.786 1.714 RESID 3 (K): HA 4.380 4.380 4.312 0.068 RESID 3 (K): CA 56.700 56.700 56.241 0.459 RESID 3 (K): CB 33.300 33.300 33.234 0.066 RESID 3 (K): H 8.380 8.380 7.937 0.443 RESID 4 (N): CB 39.500 39.500 39.307 0.193 RESID 4 (N): H 8.570 8.570 8.613 -0.043 RESID 5 (W): HA 4.460 4.460 4.468 -0.008 RESID 5 (W): CA 59.200 59.200 59.331 -0.131 RESID 5 (W): CB 29.200 29.200 28.607 0.593 RESID 5 (W): H 8.000 8.000 8.901 -0.901 RESID 6 (F): HA 4.280 4.280 3.739 0.541 RESID 6 (F): CA 59.000 59.000 60.370 -1.371 RESID 6 (F): CB 38.500 38.500 38.419 0.081 RESID 6 (F): H 7.400 7.400 7.121 0.279 RESID 7 (D): HA 4.590 4.590 4.507 0.083 RESID 7 (D): CA 55.700 55.700 57.074 -1.374 RESID 7 (D): CB 41.400 41.400 40.949 0.451 RESID 7 (D): H 7.860 7.860 7.782 0.078 RESID 8 (I): HA 4.050 4.050 4.106 -0.056 RESID 8 (I): CA 65.400 65.400 63.042 2.358 RESID 8 (I): CB 38.600 38.600 36.497 2.103 RESID 8 (I): H 7.840 7.840 7.458 0.382 RESID 9 (T): HA 4.050 4.050 4.038 0.012 RESID 9 (T): CA 64.000 64.000 66.988 -2.988 RESID 9 (T): CB 69.100 69.100 68.846 0.254 RESID 9 (T): H 8.080 8.080 7.974 0.106 RESID 10 (N): HA 4.650 4.650 4.711 -0.061 RESID 10 (N): CB 38.700 38.700 38.650 0.050 RESID 10 (N): H 7.930 7.930 7.934 -0.004 RESID 11 (W): HA 4.750 4.750 4.253 0.497 RESID 11 (W): CB 29.500 29.500 29.369 0.131 RESID 11 (W): H 7.910 7.910 7.269 0.641 RESID 12 (L): HA 4.050 4.050 3.913 0.137 RESID 12 (L): CA 57.900 57.900 58.649 -0.749 RESID 12 (L): CB 41.800 41.800 42.029 -0.229 RESID 12 (L): H 8.000 8.000 8.549 -0.549 RESID 13 (W): HA 4.250 4.250 4.459 -0.209 RESID 13 (W): CA 60.300 60.300 58.622 1.678 RESID 13 (W): CB 28.700 28.700 28.830 -0.130 RESID 13 (W): H 7.850 7.850 7.424 0.426 RESID 14 (Y): HA 4.050 4.050 3.547 0.503 RESID 14 (Y): CA 61.300 61.300 61.786 -0.486 RESID 14 (Y): H 7.400 7.400 6.779 0.621 RESID 15 (I): HA 3.800 3.800 3.718 0.082 RESID 15 (I): CA 64.300 64.300 65.236 -0.935 RESID 15 (I): CB 37.700 37.700 37.673 0.027 RESID 15 (I): H 7.930 7.930 8.490 -0.560 RESID 16 (K): HA 3.920 3.920 4.147 -0.227 RESID 16 (K): CA 60.100 60.100 59.126 0.974 RESID 16 (K): CB 32.000 32.000 31.995 0.005 RESID 16 (K): H 7.880 7.880 7.482 0.398 RESID 17 (L): HA 4.080 4.080 3.964 0.116 RESID 17 (L): CA 58.200 58.200 57.567 0.633 RESID 17 (L): CB 41.700 41.700 41.304 0.396 RESID 17 (L): H 7.580 7.580 7.520 0.060 RESID 18 (F): HA 4.140 4.140 4.097 0.043 RESID 18 (F): CA 61.900 61.900 62.133 -0.233 RESID 18 (F): CB 38.900 38.900 38.881 0.019 RESID 18 (F): H 8.140 8.140 7.526 0.614 RESID 19 (I): HA 3.590 3.590 3.564 0.026 RESID 19 (I): CA 65.100 65.100 65.058 0.042 RESID 19 (I): CB 37.900 37.900 37.827 0.073 RESID 19 (I): H 8.470 8.470 7.481 0.989 RESID 20 (M): HA 4.130 4.130 4.053 0.077 RESID 20 (M): CA 59.100 59.100 59.165 -0.065 RESID 20 (M): CB 32.600 32.600 32.590 0.010 RESID 20 (M): H 8.110 8.110 7.438 0.672 RESID 21 (I): HA 3.810 3.810 3.637 0.173 RESID 21 (I): CA 65.100 65.100 65.327 -0.227 RESID 21 (I): CB 38.300 38.300 37.728 0.572 RESID 21 (I): H 8.550 8.550 8.312 0.238 RESID 22 (V): HA 3.600 3.600 3.498 0.102 RESID 22 (V): CA 66.900 66.900 66.635 0.265 RESID 22 (V): CB 31.200 31.200 30.657 0.543 RESID 22 (V): H 8.640 8.640 8.302 0.338 RESID 23 (G): CA 46.900 46.900 46.998 -0.098 RESID 23 (G): H 8.320 8.320 8.266 0.054 RESID 24 (G): CA 46.600 46.600 44.854 1.746 RESID 24 (G): H 7.620 7.620 7.511 0.109 RESID 25 (L): HA 4.230 4.230 4.352 -0.122 RESID 25 (L): CB 42.100 42.100 42.236 -0.136 RESID 25 (L): H 8.050 8.050 7.889 0.161 RESID 26 (V): HA 3.830 3.830 3.684 0.146 RESID 26 (V): CA 65.300 65.300 65.986 -0.686 RESID 26 (V): CB 32.000 32.000 32.132 -0.132 RESID 26 (V): H 8.310 8.310 8.392 -0.082 RESID 27 (K): HA 4.220 4.220 4.242 -0.022 RESID 27 (K): CA 57.700 57.700 56.147 1.553 RESID 27 (K): CB 32.500 32.500 32.497 0.003 RESID 27 (K): H 7.850 7.850 8.288 -0.438 N HA C CA CB H RESID 3 (K): ----- 0.068 ----- 0.459 0.066 0.443 RESID 4 (N): ----- ----- ----- ----- 0.193 -0.043 RESID 5 (W): ----- -0.008 ----- -0.131 0.593 -0.901 RESID 6 (F): ----- 0.541 ----- -1.371 0.081 0.279 RESID 7 (D): ----- 0.083 ----- -1.374 0.451 0.078 RESID 8 (I): ----- -0.056 ----- 2.358 2.103 0.382 RESID 9 (T): ----- 0.012 ----- -2.988 0.254 0.106 RESID 10 (N): ----- -0.061 ----- ----- 0.050 -0.004 RESID 11 (W): ----- 0.497 ----- ----- 0.131 0.641 RESID 12 (L): ----- 0.137 ----- -0.749 -0.229 -0.549 RESID 13 (W): ----- -0.209 ----- 1.678 -0.130 0.426 RESID 14 (Y): ----- 0.503 ----- -0.486 ----- 0.621 RESID 15 (I): ----- 0.082 ----- -0.935 0.027 -0.560 RESID 16 (K): ----- -0.227 ----- 0.974 0.005 0.398 RESID 17 (L): ----- 0.116 ----- 0.633 0.396 0.060 RESID 18 (F): ----- 0.043 ----- -0.233 0.019 0.614 RESID 19 (I): ----- 0.026 ----- 0.042 0.073 0.989 RESID 20 (M): ----- 0.077 ----- -0.065 0.010 0.672 RESID 21 (I): ----- 0.173 ----- -0.227 0.572 0.238 RESID 22 (V): ----- 0.102 ----- 0.265 0.543 0.338 RESID 23 (G): ----- ----- ----- -0.098 ----- 0.054 RESID 24 (G): ----- ----- ----- 1.746 ----- 0.109 RESID 25 (L): ----- -0.122 ----- ----- -0.136 0.161 RESID 26 (V): ----- 0.146 ----- -0.686 -0.132 -0.082 RESID 27 (K): ----- -0.022 ----- 1.553 0.003 -0.438 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 27 Average Difference: -0.080 +/- 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: 1.177 ppm Count: 22 Average Difference: -0.024 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 0.623 ppm Count: 23 Average Difference: -0.289 +/- 0.565 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 25 Average Difference: -0.161 +/- 0.437 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.296 0.134 RESID 2 (K): CA 56.600 56.600 56.394 0.206 RESID 2 (K): CB 33.500 33.500 33.544 -0.044 RESID 3 (K): HA 4.380 4.380 4.251 0.129 RESID 3 (K): CA 56.700 56.700 57.682 -0.982 RESID 3 (K): CB 33.300 33.300 32.942 0.358 RESID 3 (K): H 8.380 8.380 8.486 -0.106 RESID 4 (N): CB 39.500 39.500 39.696 -0.195 RESID 4 (N): H 8.570 8.570 7.992 0.578 RESID 5 (W): HA 4.460 4.460 4.412 0.048 RESID 5 (W): CA 59.200 59.200 58.891 0.309 RESID 5 (W): CB 29.200 29.200 28.919 0.281 RESID 5 (W): H 8.000 8.000 9.015 -1.015 RESID 6 (F): HA 4.280 4.280 3.633 0.647 RESID 6 (F): CA 59.000 59.000 60.022 -1.022 RESID 6 (F): CB 38.500 38.500 38.600 -0.100 RESID 6 (F): H 7.400 7.400 7.852 -0.452 RESID 7 (D): HA 4.590 4.590 4.538 0.052 RESID 7 (D): CA 55.700 55.700 56.071 -0.371 RESID 7 (D): CB 41.400 41.400 41.333 0.068 RESID 7 (D): H 7.860 7.860 7.770 0.090 RESID 8 (I): HA 4.050 4.050 4.121 -0.071 RESID 8 (I): CA 65.400 65.400 63.735 1.665 RESID 8 (I): CB 38.600 38.600 36.689 1.911 RESID 8 (I): H 7.840 7.840 7.475 0.365 RESID 9 (T): HA 4.050 4.050 4.006 0.044 RESID 9 (T): CA 64.000 64.000 66.481 -2.481 RESID 9 (T): CB 69.100 69.100 68.096 1.004 RESID 9 (T): H 8.080 8.080 7.954 0.126 RESID 10 (N): HA 4.650 4.650 4.456 0.194 RESID 10 (N): CB 38.700 38.700 37.709 0.991 RESID 10 (N): H 7.930 7.930 7.804 0.126 RESID 11 (W): HA 4.750 4.750 4.504 0.246 RESID 11 (W): CB 29.500 29.500 29.269 0.231 RESID 11 (W): H 7.910 7.910 7.843 0.067 RESID 12 (L): HA 4.050 4.050 3.981 0.069 RESID 12 (L): CA 57.900 57.900 58.044 -0.144 RESID 12 (L): CB 41.800 41.800 41.505 0.295 RESID 12 (L): H 8.000 8.000 8.016 -0.016 RESID 13 (W): HA 4.250 4.250 4.271 -0.021 RESID 13 (W): CA 60.300 60.300 62.295 -1.996 RESID 13 (W): CB 28.700 28.700 29.434 -0.734 RESID 13 (W): H 7.850 7.850 8.544 -0.694 RESID 14 (Y): HA 4.050 4.050 4.084 -0.034 RESID 14 (Y): CA 61.300 61.300 62.437 -1.137 RESID 14 (Y): H 7.400 7.400 7.779 -0.379 RESID 15 (I): HA 3.800 3.800 3.707 0.093 RESID 15 (I): CA 64.300 64.300 64.965 -0.665 RESID 15 (I): CB 37.700 37.700 37.885 -0.185 RESID 15 (I): H 7.930 7.930 7.683 0.247 RESID 16 (K): HA 3.920 3.920 3.925 -0.005 RESID 16 (K): CA 60.100 60.100 59.769 0.331 RESID 16 (K): CB 32.000 32.000 32.136 -0.136 RESID 16 (K): H 7.880 7.880 7.668 0.212 RESID 17 (L): HA 4.080 4.080 3.731 0.349 RESID 17 (L): CA 58.200 58.200 57.748 0.452 RESID 17 (L): CB 41.700 41.700 41.442 0.258 RESID 17 (L): H 7.580 7.580 7.616 -0.036 RESID 18 (F): HA 4.140 4.140 4.036 0.104 RESID 18 (F): CA 61.900 61.900 61.571 0.329 RESID 18 (F): CB 38.900 38.900 39.030 -0.130 RESID 18 (F): H 8.140 8.140 7.372 0.768 RESID 19 (I): HA 3.590 3.590 3.495 0.095 RESID 19 (I): CA 65.100 65.100 65.443 -0.343 RESID 19 (I): CB 37.900 37.900 37.681 0.219 RESID 19 (I): H 8.470 8.470 7.685 0.785 RESID 20 (M): HA 4.130 4.130 3.963 0.167 RESID 20 (M): CA 59.100 59.100 59.204 -0.104 RESID 20 (M): CB 32.600 32.600 32.409 0.191 RESID 20 (M): H 8.110 8.110 7.388 0.722 RESID 21 (I): HA 3.810 3.810 3.565 0.245 RESID 21 (I): CA 65.100 65.100 65.212 -0.112 RESID 21 (I): CB 38.300 38.300 37.513 0.787 RESID 21 (I): H 8.550 8.550 8.036 0.514 RESID 22 (V): HA 3.600 3.600 3.508 0.092 RESID 22 (V): CA 66.900 66.900 66.149 0.751 RESID 22 (V): CB 31.200 31.200 30.314 0.886 RESID 22 (V): H 8.640 8.640 8.253 0.387 RESID 23 (G): CA 46.900 46.900 47.365 -0.465 RESID 23 (G): H 8.320 8.320 8.431 -0.111 RESID 24 (G): CA 46.600 46.600 44.855 1.745 RESID 24 (G): H 7.620 7.620 7.343 0.277 RESID 25 (L): HA 4.230 4.230 4.270 -0.040 RESID 25 (L): CB 42.100 42.100 42.270 -0.170 RESID 25 (L): H 8.050 8.050 7.905 0.145 RESID 26 (V): HA 3.830 3.830 3.764 0.066 RESID 26 (V): CA 65.300 65.300 65.142 0.158 RESID 26 (V): CB 32.000 32.000 31.994 0.006 RESID 26 (V): H 8.310 8.310 8.368 -0.058 RESID 27 (K): HA 4.220 4.220 4.204 0.016 RESID 27 (K): CA 57.700 57.700 56.232 1.468 RESID 27 (K): CB 32.500 32.500 32.528 -0.028 RESID 27 (K): H 7.850 7.850 8.295 -0.445 N HA C CA CB H RESID 3 (K): ----- 0.129 ----- -0.982 0.358 -0.106 RESID 4 (N): ----- ----- ----- ----- -0.195 0.578 RESID 5 (W): ----- 0.048 ----- 0.309 0.281 -1.015 RESID 6 (F): ----- 0.647 ----- -1.022 -0.100 -0.452 RESID 7 (D): ----- 0.052 ----- -0.371 0.068 0.090 RESID 8 (I): ----- -0.071 ----- 1.665 1.911 0.365 RESID 9 (T): ----- 0.044 ----- -2.481 1.004 0.126 RESID 10 (N): ----- 0.194 ----- ----- 0.991 0.126 RESID 11 (W): ----- 0.246 ----- ----- 0.231 0.067 RESID 12 (L): ----- 0.069 ----- -0.144 0.295 -0.016 RESID 13 (W): ----- -0.021 ----- -1.996 -0.734 -0.694 RESID 14 (Y): ----- -0.034 ----- -1.137 ----- -0.379 RESID 15 (I): ----- 0.093 ----- -0.665 -0.185 0.247 RESID 16 (K): ----- -0.005 ----- 0.331 -0.136 0.212 RESID 17 (L): ----- 0.349 ----- 0.452 0.258 -0.036 RESID 18 (F): ----- 0.104 ----- 0.329 -0.130 0.768 RESID 19 (I): ----- 0.095 ----- -0.343 0.219 0.785 RESID 20 (M): ----- 0.167 ----- -0.104 0.191 0.722 RESID 21 (I): ----- 0.245 ----- -0.112 0.787 0.514 RESID 22 (V): ----- 0.092 ----- 0.751 0.886 0.387 RESID 23 (G): ----- ----- ----- -0.465 ----- -0.111 RESID 24 (G): ----- ----- ----- 1.745 ----- 0.277 RESID 25 (L): ----- -0.040 ----- ----- -0.170 0.145 RESID 26 (V): ----- 0.066 ----- 0.158 0.006 -0.058 RESID 27 (K): ----- 0.016 ----- 1.468 -0.028 -0.445 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 27 Average Difference: -0.093 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 22 Average Difference: 0.109 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 0.598 ppm Count: 23 Average Difference: -0.251 +/- 0.556 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 25 Average Difference: -0.084 +/- 0.446 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.198 0.232 RESID 2 (K): CA 56.600 56.600 57.110 -0.510 RESID 2 (K): CB 33.500 33.500 32.467 1.033 RESID 3 (K): HA 4.380 4.380 4.278 0.102 RESID 3 (K): CA 56.700 56.700 56.312 0.388 RESID 3 (K): CB 33.300 33.300 33.100 0.200 RESID 3 (K): H 8.380 8.380 7.895 0.485 RESID 4 (N): CB 39.500 39.500 39.746 -0.246 RESID 4 (N): H 8.570 8.570 8.480 0.090 RESID 5 (W): HA 4.460 4.460 4.426 0.034 RESID 5 (W): CA 59.200 59.200 59.365 -0.165 RESID 5 (W): CB 29.200 29.200 28.706 0.495 RESID 5 (W): H 8.000 8.000 9.022 -1.022 RESID 6 (F): HA 4.280 4.280 3.522 0.758 RESID 6 (F): CA 59.000 59.000 60.545 -1.545 RESID 6 (F): CB 38.500 38.500 38.351 0.149 RESID 6 (F): H 7.400 7.400 7.430 -0.030 RESID 7 (D): HA 4.590 4.590 4.734 -0.144 RESID 7 (D): CA 55.700 55.700 55.961 -0.261 RESID 7 (D): CB 41.400 41.400 41.637 -0.237 RESID 7 (D): H 7.860 7.860 7.931 -0.071 RESID 8 (I): HA 4.050 4.050 3.981 0.069 RESID 8 (I): CA 65.400 65.400 63.527 1.873 RESID 8 (I): CB 38.600 38.600 36.679 1.921 RESID 8 (I): H 7.840 7.840 8.021 -0.181 RESID 9 (T): HA 4.050 4.050 4.112 -0.062 RESID 9 (T): CA 64.000 64.000 66.705 -2.705 RESID 9 (T): CB 69.100 69.100 68.480 0.620 RESID 9 (T): H 8.080 8.080 8.689 -0.609 RESID 10 (N): HA 4.650 4.650 4.785 -0.135 RESID 10 (N): CB 38.700 38.700 38.024 0.676 RESID 10 (N): H 7.930 7.930 8.096 -0.166 RESID 11 (W): HA 4.750 4.750 4.410 0.340 RESID 11 (W): CB 29.500 29.500 29.231 0.269 RESID 11 (W): H 7.910 7.910 8.199 -0.289 RESID 12 (L): HA 4.050 4.050 3.937 0.113 RESID 12 (L): CA 57.900 57.900 58.284 -0.384 RESID 12 (L): CB 41.800 41.800 42.138 -0.338 RESID 12 (L): H 8.000 8.000 7.783 0.217 RESID 13 (W): HA 4.250 4.250 4.462 -0.212 RESID 13 (W): CA 60.300 60.300 58.854 1.446 RESID 13 (W): CB 28.700 28.700 28.831 -0.131 RESID 13 (W): H 7.850 7.850 7.574 0.276 RESID 14 (Y): HA 4.050 4.050 3.536 0.514 RESID 14 (Y): CA 61.300 61.300 61.234 0.066 RESID 14 (Y): H 7.400 7.400 6.779 0.621 RESID 15 (I): HA 3.800 3.800 3.520 0.280 RESID 15 (I): CA 64.300 64.300 65.075 -0.775 RESID 15 (I): CB 37.700 37.700 37.588 0.112 RESID 15 (I): H 7.930 7.930 8.524 -0.594 RESID 16 (K): HA 3.920 3.920 4.099 -0.179 RESID 16 (K): CA 60.100 60.100 59.192 0.908 RESID 16 (K): CB 32.000 32.000 32.167 -0.167 RESID 16 (K): H 7.880 7.880 7.683 0.197 RESID 17 (L): HA 4.080 4.080 3.975 0.105 RESID 17 (L): CA 58.200 58.200 57.349 0.851 RESID 17 (L): CB 41.700 41.700 41.454 0.246 RESID 17 (L): H 7.580 7.580 7.550 0.030 RESID 18 (F): HA 4.140 4.140 3.989 0.151 RESID 18 (F): CA 61.900 61.900 61.823 0.077 RESID 18 (F): CB 38.900 38.900 39.020 -0.120 RESID 18 (F): H 8.140 8.140 7.600 0.540 RESID 19 (I): HA 3.590 3.590 3.488 0.102 RESID 19 (I): CA 65.100 65.100 65.181 -0.081 RESID 19 (I): CB 37.900 37.900 37.732 0.168 RESID 19 (I): H 8.470 8.470 7.542 0.928 RESID 20 (M): HA 4.130 4.130 4.028 0.102 RESID 20 (M): CA 59.100 59.100 59.182 -0.082 RESID 20 (M): CB 32.600 32.600 32.504 0.096 RESID 20 (M): H 8.110 8.110 7.386 0.724 RESID 21 (I): HA 3.810 3.810 3.630 0.180 RESID 21 (I): CA 65.100 65.100 65.265 -0.165 RESID 21 (I): CB 38.300 38.300 37.728 0.572 RESID 21 (I): H 8.550 8.550 8.410 0.140 RESID 22 (V): HA 3.600 3.600 3.523 0.077 RESID 22 (V): CA 66.900 66.900 66.355 0.545 RESID 22 (V): CB 31.200 31.200 30.488 0.713 RESID 22 (V): H 8.640 8.640 8.271 0.369 RESID 23 (G): CA 46.900 46.900 46.997 -0.097 RESID 23 (G): H 8.320 8.320 8.087 0.233 RESID 24 (G): CA 46.600 46.600 44.743 1.857 RESID 24 (G): H 7.620 7.620 7.515 0.105 RESID 25 (L): HA 4.230 4.230 4.398 -0.168 RESID 25 (L): CB 42.100 42.100 42.327 -0.227 RESID 25 (L): H 8.050 8.050 7.644 0.406 RESID 26 (V): HA 3.830 3.830 3.676 0.154 RESID 26 (V): CA 65.300 65.300 65.851 -0.551 RESID 26 (V): CB 32.000 32.000 32.107 -0.107 RESID 26 (V): H 8.310 8.310 8.376 -0.066 RESID 27 (K): HA 4.220 4.220 4.250 -0.030 RESID 27 (K): CA 57.700 57.700 56.100 1.600 RESID 27 (K): CB 32.500 32.500 32.426 0.074 RESID 27 (K): H 7.850 7.850 8.270 -0.420 N HA C CA CB H RESID 3 (K): ----- 0.102 ----- 0.388 0.200 0.485 RESID 4 (N): ----- ----- ----- ----- -0.246 0.090 RESID 5 (W): ----- 0.034 ----- -0.165 0.495 -1.022 RESID 6 (F): ----- 0.758 ----- -1.545 0.149 -0.030 RESID 7 (D): ----- -0.144 ----- -0.261 -0.237 -0.071 RESID 8 (I): ----- 0.069 ----- 1.873 1.921 -0.181 RESID 9 (T): ----- -0.062 ----- -2.705 0.620 -0.609 RESID 10 (N): ----- -0.135 ----- ----- 0.676 -0.166 RESID 11 (W): ----- 0.340 ----- ----- 0.269 -0.289 RESID 12 (L): ----- 0.113 ----- -0.384 -0.338 0.217 RESID 13 (W): ----- -0.212 ----- 1.446 -0.131 0.276 RESID 14 (Y): ----- 0.514 ----- 0.066 ----- 0.621 RESID 15 (I): ----- 0.280 ----- -0.775 0.112 -0.594 RESID 16 (K): ----- -0.179 ----- 0.908 -0.167 0.197 RESID 17 (L): ----- 0.105 ----- 0.851 0.246 0.030 RESID 18 (F): ----- 0.151 ----- 0.077 -0.120 0.540 RESID 19 (I): ----- 0.102 ----- -0.081 0.168 0.928 RESID 20 (M): ----- 0.102 ----- -0.082 0.096 0.724 RESID 21 (I): ----- 0.180 ----- -0.165 0.572 0.140 RESID 22 (V): ----- 0.077 ----- 0.545 0.713 0.369 RESID 23 (G): ----- ----- ----- -0.097 ----- 0.233 RESID 24 (G): ----- ----- ----- 1.857 ----- 0.105 RESID 25 (L): ----- -0.168 ----- ----- -0.227 0.406 RESID 26 (V): ----- 0.154 ----- -0.551 -0.107 -0.066 RESID 27 (K): ----- -0.030 ----- 1.600 0.074 -0.420 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 27 Average Difference: -0.087 +/- 0.224 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: 1.061 ppm Count: 22 Average Difference: -0.104 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 0.563 ppm Count: 23 Average Difference: -0.251 +/- 0.515 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 25 Average Difference: -0.077 +/- 0.448 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.273 0.157 RESID 2 (K): CA 56.600 56.600 56.486 0.114 RESID 2 (K): CB 33.500 33.500 32.651 0.849 RESID 3 (K): HA 4.380 4.380 4.295 0.086 RESID 3 (K): CA 56.700 56.700 55.827 0.873 RESID 3 (K): CB 33.300 33.300 33.811 -0.511 RESID 3 (K): H 8.380 8.380 8.507 -0.127 RESID 4 (N): CB 39.500 39.500 41.636 -2.136 RESID 4 (N): H 8.570 8.570 8.540 0.030 RESID 5 (W): HA 4.460 4.460 4.500 -0.040 RESID 5 (W): CA 59.200 59.200 59.416 -0.216 RESID 5 (W): CB 29.200 29.200 28.683 0.517 RESID 5 (W): H 8.000 8.000 9.082 -1.082 RESID 6 (F): HA 4.280 4.280 3.461 0.819 RESID 6 (F): CA 59.000 59.000 61.598 -2.598 RESID 6 (F): CB 38.500 38.500 38.470 0.030 RESID 6 (F): H 7.400 7.400 7.559 -0.159 RESID 7 (D): HA 4.590 4.590 4.260 0.330 RESID 7 (D): CA 55.700 55.700 57.428 -1.728 RESID 7 (D): CB 41.400 41.400 40.718 0.683 RESID 7 (D): H 7.860 7.860 7.670 0.190 RESID 8 (I): HA 4.050 4.050 4.142 -0.092 RESID 8 (I): CA 65.400 65.400 63.562 1.838 RESID 8 (I): CB 38.600 38.600 37.198 1.402 RESID 8 (I): H 7.840 7.840 7.346 0.494 RESID 9 (T): HA 4.050 4.050 4.018 0.032 RESID 9 (T): CA 64.000 64.000 66.194 -2.194 RESID 9 (T): CB 69.100 69.100 68.464 0.636 RESID 9 (T): H 8.080 8.080 8.243 -0.163 RESID 10 (N): HA 4.650 4.650 4.329 0.321 RESID 10 (N): CB 38.700 38.700 38.043 0.657 RESID 10 (N): H 7.930 7.930 7.756 0.174 RESID 11 (W): HA 4.750 4.750 4.500 0.250 RESID 11 (W): CB 29.500 29.500 29.543 -0.043 RESID 11 (W): H 7.910 7.910 7.326 0.584 RESID 12 (L): HA 4.050 4.050 4.005 0.045 RESID 12 (L): CA 57.900 57.900 57.812 0.088 RESID 12 (L): CB 41.800 41.800 41.891 -0.091 RESID 12 (L): H 8.000 8.000 7.555 0.445 RESID 13 (W): HA 4.250 4.250 4.189 0.061 RESID 13 (W): CA 60.300 60.300 62.777 -2.477 RESID 13 (W): CB 28.700 28.700 29.493 -0.793 RESID 13 (W): H 7.850 7.850 8.189 -0.339 RESID 14 (Y): HA 4.050 4.050 4.161 -0.111 RESID 14 (Y): CA 61.300 61.300 62.417 -1.117 RESID 14 (Y): H 7.400 7.400 7.841 -0.441 RESID 15 (I): HA 3.800 3.800 3.563 0.237 RESID 15 (I): CA 64.300 64.300 65.332 -1.032 RESID 15 (I): CB 37.700 37.700 37.786 -0.086 RESID 15 (I): H 7.930 7.930 7.600 0.330 RESID 16 (K): HA 3.920 3.920 3.906 0.014 RESID 16 (K): CA 60.100 60.100 59.420 0.680 RESID 16 (K): CB 32.000 32.000 32.126 -0.126 RESID 16 (K): H 7.880 7.880 7.393 0.487 RESID 17 (L): HA 4.080 4.080 3.671 0.409 RESID 17 (L): CA 58.200 58.200 57.720 0.480 RESID 17 (L): CB 41.700 41.700 41.311 0.389 RESID 17 (L): H 7.580 7.580 8.026 -0.446 RESID 18 (F): HA 4.140 4.140 3.835 0.305 RESID 18 (F): CA 61.900 61.900 62.245 -0.345 RESID 18 (F): CB 38.900 38.900 38.911 -0.011 RESID 18 (F): H 8.140 8.140 8.103 0.037 RESID 19 (I): HA 3.590 3.590 3.425 0.165 RESID 19 (I): CA 65.100 65.100 65.618 -0.518 RESID 19 (I): CB 37.900 37.900 37.772 0.128 RESID 19 (I): H 8.470 8.470 7.920 0.550 RESID 20 (M): HA 4.130 4.130 3.972 0.158 RESID 20 (M): CA 59.100 59.100 58.575 0.525 RESID 20 (M): CB 32.600 32.600 32.025 0.575 RESID 20 (M): H 8.110 8.110 7.732 0.378 RESID 21 (I): HA 3.810 3.810 3.587 0.223 RESID 21 (I): CA 65.100 65.100 65.161 -0.061 RESID 21 (I): CB 38.300 38.300 37.714 0.586 RESID 21 (I): H 8.550 8.550 8.113 0.437 RESID 22 (V): HA 3.600 3.600 3.380 0.220 RESID 22 (V): CA 66.900 66.900 66.407 0.493 RESID 22 (V): CB 31.200 31.200 30.962 0.239 RESID 22 (V): H 8.640 8.640 8.197 0.444 RESID 23 (G): CA 46.900 46.900 46.998 -0.098 RESID 23 (G): H 8.320 8.320 8.389 -0.069 RESID 24 (G): CA 46.600 46.600 44.696 1.904 RESID 24 (G): H 7.620 7.620 7.573 0.047 RESID 25 (L): HA 4.230 4.230 4.367 -0.137 RESID 25 (L): CB 42.100 42.100 42.464 -0.364 RESID 25 (L): H 8.050 8.050 7.697 0.353 RESID 26 (V): HA 3.830 3.830 3.705 0.125 RESID 26 (V): CA 65.300 65.300 65.436 -0.136 RESID 26 (V): CB 32.000 32.000 32.188 -0.188 RESID 26 (V): H 8.310 8.310 8.209 0.101 RESID 27 (K): HA 4.220 4.220 4.182 0.038 RESID 27 (K): CA 57.700 57.700 57.531 0.169 RESID 27 (K): CB 32.500 32.500 32.597 -0.097 RESID 27 (K): H 7.850 7.850 8.732 -0.882 N HA C CA CB H RESID 3 (K): ----- 0.086 ----- 0.873 -0.511 -0.127 RESID 4 (N): ----- ----- ----- ----- -2.136 0.030 RESID 5 (W): ----- -0.040 ----- -0.216 0.517 -1.082 RESID 6 (F): ----- 0.819 ----- -2.598 0.030 -0.159 RESID 7 (D): ----- 0.330 ----- -1.728 0.683 0.190 RESID 8 (I): ----- -0.092 ----- 1.838 1.402 0.494 RESID 9 (T): ----- 0.032 ----- -2.194 0.636 -0.163 RESID 10 (N): ----- 0.321 ----- ----- 0.657 0.174 RESID 11 (W): ----- 0.250 ----- ----- -0.043 0.584 RESID 12 (L): ----- 0.045 ----- 0.088 -0.091 0.445 RESID 13 (W): ----- 0.061 ----- -2.477 -0.793 -0.339 RESID 14 (Y): ----- -0.111 ----- -1.117 ----- -0.441 RESID 15 (I): ----- 0.237 ----- -1.032 -0.086 0.330 RESID 16 (K): ----- 0.014 ----- 0.680 -0.126 0.487 RESID 17 (L): ----- 0.409 ----- 0.480 0.389 -0.446 RESID 18 (F): ----- 0.305 ----- -0.345 -0.011 0.037 RESID 19 (I): ----- 0.165 ----- -0.518 0.128 0.550 RESID 20 (M): ----- 0.158 ----- 0.525 0.575 0.378 RESID 21 (I): ----- 0.223 ----- -0.061 0.586 0.437 RESID 22 (V): ----- 0.220 ----- 0.493 0.239 0.444 RESID 23 (G): ----- ----- ----- -0.098 ----- -0.069 RESID 24 (G): ----- ----- ----- 1.904 ----- 0.047 RESID 25 (L): ----- -0.137 ----- ----- -0.364 0.353 RESID 26 (V): ----- 0.125 ----- -0.136 -0.188 0.101 RESID 27 (K): ----- 0.038 ----- 0.169 -0.097 -0.882 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 27 Average Difference: -0.136 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.215 ppm Count: 22 Average Difference: 0.243 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 0.686 ppm Count: 23 Average Difference: -0.097 +/- 0.694 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 25 Average Difference: -0.055 +/- 0.439 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.533 -0.103 RESID 2 (K): CA 56.600 56.600 56.069 0.531 RESID 2 (K): CB 33.500 33.500 33.459 0.042 RESID 3 (K): HA 4.380 4.380 4.326 0.054 RESID 3 (K): CA 56.700 56.700 56.714 -0.014 RESID 3 (K): CB 33.300 33.300 33.233 0.066 RESID 3 (K): H 8.380 8.380 8.481 -0.101 RESID 4 (N): CB 39.500 39.500 40.853 -1.353 RESID 4 (N): H 8.570 8.570 8.752 -0.182 RESID 5 (W): HA 4.460 4.460 4.483 -0.023 RESID 5 (W): CA 59.200 59.200 59.074 0.126 RESID 5 (W): CB 29.200 29.200 28.773 0.427 RESID 5 (W): H 8.000 8.000 9.022 -1.022 RESID 6 (F): HA 4.280 4.280 3.506 0.774 RESID 6 (F): CA 59.000 59.000 60.064 -1.064 RESID 6 (F): CB 38.500 38.500 38.097 0.403 RESID 6 (F): H 7.400 7.400 7.324 0.076 RESID 7 (D): HA 4.590 4.590 4.398 0.192 RESID 7 (D): CA 55.700 55.700 56.447 -0.747 RESID 7 (D): CB 41.400 41.400 40.898 0.502 RESID 7 (D): H 7.860 7.860 7.746 0.114 RESID 8 (I): HA 4.050 4.050 4.172 -0.122 RESID 8 (I): CA 65.400 65.400 64.382 1.018 RESID 8 (I): CB 38.600 38.600 36.980 1.620 RESID 8 (I): H 7.840 7.840 7.346 0.494 RESID 9 (T): HA 4.050 4.050 4.014 0.036 RESID 9 (T): CA 64.000 64.000 66.454 -2.454 RESID 9 (T): CB 69.100 69.100 68.528 0.573 RESID 9 (T): H 8.080 8.080 7.789 0.291 RESID 10 (N): HA 4.650 4.650 4.377 0.273 RESID 10 (N): CB 38.700 38.700 37.588 1.112 RESID 10 (N): H 7.930 7.930 7.765 0.165 RESID 11 (W): HA 4.750 4.750 4.533 0.217 RESID 11 (W): CB 29.500 29.500 29.628 -0.128 RESID 11 (W): H 7.910 7.910 7.320 0.590 RESID 12 (L): HA 4.050 4.050 4.046 0.004 RESID 12 (L): CA 57.900 57.900 57.873 0.027 RESID 12 (L): CB 41.800 41.800 41.696 0.104 RESID 12 (L): H 8.000 8.000 8.496 -0.496 RESID 13 (W): HA 4.250 4.250 4.328 -0.078 RESID 13 (W): CA 60.300 60.300 62.378 -2.078 RESID 13 (W): CB 28.700 28.700 29.403 -0.703 RESID 13 (W): H 7.850 7.850 8.285 -0.435 RESID 14 (Y): HA 4.050 4.050 4.142 -0.092 RESID 14 (Y): CA 61.300 61.300 61.410 -0.110 RESID 14 (Y): H 7.400 7.400 7.900 -0.500 RESID 15 (I): HA 3.800 3.800 3.689 0.111 RESID 15 (I): CA 64.300 64.300 63.868 0.432 RESID 15 (I): CB 37.700 37.700 36.661 1.039 RESID 15 (I): H 7.930 7.930 7.633 0.297 RESID 16 (K): HA 3.920 3.920 4.063 -0.143 RESID 16 (K): CA 60.100 60.100 58.830 1.270 RESID 16 (K): CB 32.000 32.000 32.182 -0.182 RESID 16 (K): H 7.880 7.880 7.469 0.411 RESID 17 (L): HA 4.080 4.080 3.789 0.291 RESID 17 (L): CA 58.200 58.200 57.524 0.676 RESID 17 (L): CB 41.700 41.700 41.118 0.582 RESID 17 (L): H 7.580 7.580 7.400 0.180 RESID 18 (F): HA 4.140 4.140 3.841 0.299 RESID 18 (F): CA 61.900 61.900 62.553 -0.652 RESID 18 (F): CB 38.900 38.900 38.659 0.241 RESID 18 (F): H 8.140 8.140 7.859 0.281 RESID 19 (I): HA 3.590 3.590 3.529 0.061 RESID 19 (I): CA 65.100 65.100 64.862 0.238 RESID 19 (I): CB 37.900 37.900 37.697 0.203 RESID 19 (I): H 8.470 8.470 7.314 1.156 RESID 20 (M): HA 4.130 4.130 4.004 0.126 RESID 20 (M): CA 59.100 59.100 58.362 0.738 RESID 20 (M): CB 32.600 32.600 31.875 0.725 RESID 20 (M): H 8.110 8.110 7.360 0.750 RESID 21 (I): HA 3.810 3.810 3.588 0.222 RESID 21 (I): CA 65.100 65.100 65.490 -0.390 RESID 21 (I): CB 38.300 38.300 37.687 0.613 RESID 21 (I): H 8.550 8.550 8.211 0.339 RESID 22 (V): HA 3.600 3.600 3.433 0.167 RESID 22 (V): CA 66.900 66.900 66.326 0.574 RESID 22 (V): CB 31.200 31.200 30.899 0.301 RESID 22 (V): H 8.640 8.640 8.221 0.419 RESID 23 (G): CA 46.900 46.900 47.347 -0.447 RESID 23 (G): H 8.320 8.320 8.267 0.053 RESID 24 (G): CA 46.600 46.600 44.919 1.681 RESID 24 (G): H 7.620 7.620 7.346 0.274 RESID 25 (L): HA 4.230 4.230 4.234 -0.004 RESID 25 (L): CB 42.100 42.100 42.226 -0.126 RESID 25 (L): H 8.050 8.050 7.952 0.098 RESID 26 (V): HA 3.830 3.830 3.786 0.044 RESID 26 (V): CA 65.300 65.300 65.281 0.019 RESID 26 (V): CB 32.000 32.000 31.853 0.147 RESID 26 (V): H 8.310 8.310 8.178 0.132 RESID 27 (K): HA 4.220 4.220 4.197 0.023 RESID 27 (K): CA 57.700 57.700 56.405 1.295 RESID 27 (K): CB 32.500 32.500 32.533 -0.033 RESID 27 (K): H 7.850 7.850 8.216 -0.366 N HA C CA CB H RESID 3 (K): ----- 0.054 ----- -0.014 0.066 -0.101 RESID 4 (N): ----- ----- ----- ----- -1.353 -0.182 RESID 5 (W): ----- -0.023 ----- 0.126 0.427 -1.022 RESID 6 (F): ----- 0.774 ----- -1.064 0.403 0.076 RESID 7 (D): ----- 0.192 ----- -0.747 0.502 0.114 RESID 8 (I): ----- -0.122 ----- 1.018 1.620 0.494 RESID 9 (T): ----- 0.036 ----- -2.454 0.573 0.291 RESID 10 (N): ----- 0.273 ----- ----- 1.112 0.165 RESID 11 (W): ----- 0.217 ----- ----- -0.128 0.590 RESID 12 (L): ----- 0.004 ----- 0.027 0.104 -0.496 RESID 13 (W): ----- -0.078 ----- -2.078 -0.703 -0.435 RESID 14 (Y): ----- -0.092 ----- -0.110 ----- -0.500 RESID 15 (I): ----- 0.111 ----- 0.432 1.039 0.297 RESID 16 (K): ----- -0.143 ----- 1.270 -0.182 0.411 RESID 17 (L): ----- 0.291 ----- 0.676 0.582 0.180 RESID 18 (F): ----- 0.299 ----- -0.652 0.241 0.281 RESID 19 (I): ----- 0.061 ----- 0.238 0.203 1.156 RESID 20 (M): ----- 0.126 ----- 0.738 0.725 0.750 RESID 21 (I): ----- 0.222 ----- -0.390 0.613 0.339 RESID 22 (V): ----- 0.167 ----- 0.574 0.301 0.419 RESID 23 (G): ----- ----- ----- -0.447 ----- 0.053 RESID 24 (G): ----- ----- ----- 1.681 ----- 0.274 RESID 25 (L): ----- -0.004 ----- ----- -0.126 0.098 RESID 26 (V): ----- 0.044 ----- 0.019 0.147 0.132 RESID 27 (K): ----- 0.023 ----- 1.295 -0.033 -0.366 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 27 Average Difference: -0.090 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 22 Average Difference: -0.030 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 0.650 ppm Count: 23 Average Difference: -0.268 +/- 0.606 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 25 Average Difference: -0.121 +/- 0.453 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.348 0.082 RESID 2 (K): CA 56.600 56.600 56.673 -0.073 RESID 2 (K): CB 33.500 33.500 32.933 0.567 RESID 3 (K): HA 4.380 4.380 4.363 0.017 RESID 3 (K): CA 56.700 56.700 56.140 0.560 RESID 3 (K): CB 33.300 33.300 33.538 -0.238 RESID 3 (K): H 8.380 8.380 8.777 -0.397 RESID 4 (N): CB 39.500 39.500 40.041 -0.541 RESID 4 (N): H 8.570 8.570 7.782 0.788 RESID 5 (W): HA 4.460 4.460 4.467 -0.007 RESID 5 (W): CA 59.200 59.200 59.025 0.175 RESID 5 (W): CB 29.200 29.200 28.930 0.271 RESID 5 (W): H 8.000 8.000 9.046 -1.046 RESID 6 (F): HA 4.280 4.280 3.586 0.694 RESID 6 (F): CA 59.000 59.000 60.142 -1.142 RESID 6 (F): CB 38.500 38.500 38.407 0.093 RESID 6 (F): H 7.400 7.400 7.370 0.030 RESID 7 (D): HA 4.590 4.590 4.367 0.223 RESID 7 (D): CA 55.700 55.700 56.915 -1.215 RESID 7 (D): CB 41.400 41.400 40.603 0.797 RESID 7 (D): H 7.860 7.860 8.370 -0.510 RESID 8 (I): HA 4.050 4.050 4.119 -0.069 RESID 8 (I): CA 65.400 65.400 63.580 1.820 RESID 8 (I): CB 38.600 38.600 36.888 1.712 RESID 8 (I): H 7.840 7.840 7.823 0.017 RESID 9 (T): HA 4.050 4.050 3.997 0.053 RESID 9 (T): CA 64.000 64.000 65.629 -1.629 RESID 9 (T): CB 69.100 69.100 68.175 0.924 RESID 9 (T): H 8.080 8.080 7.532 0.548 RESID 10 (N): HA 4.650 4.650 4.438 0.212 RESID 10 (N): CB 38.700 38.700 38.400 0.300 RESID 10 (N): H 7.930 7.930 7.727 0.203 RESID 11 (W): HA 4.750 4.750 4.472 0.278 RESID 11 (W): CB 29.500 29.500 29.452 0.048 RESID 11 (W): H 7.910 7.910 7.578 0.332 RESID 12 (L): HA 4.050 4.050 3.939 0.111 RESID 12 (L): CA 57.900 57.900 58.471 -0.571 RESID 12 (L): CB 41.800 41.800 41.648 0.152 RESID 12 (L): H 8.000 8.000 7.676 0.324 RESID 13 (W): HA 4.250 4.250 4.228 0.022 RESID 13 (W): CA 60.300 60.300 62.640 -2.340 RESID 13 (W): CB 28.700 28.700 29.394 -0.694 RESID 13 (W): H 7.850 7.850 8.331 -0.481 RESID 14 (Y): HA 4.050 4.050 4.179 -0.129 RESID 14 (Y): CA 61.300 61.300 62.182 -0.882 RESID 14 (Y): H 7.400 7.400 7.620 -0.220 RESID 15 (I): HA 3.800 3.800 3.601 0.199 RESID 15 (I): CA 64.300 64.300 65.895 -1.595 RESID 15 (I): CB 37.700 37.700 37.896 -0.196 RESID 15 (I): H 7.930 7.930 8.244 -0.314 RESID 16 (K): HA 3.920 3.920 4.003 -0.083 RESID 16 (K): CA 60.100 60.100 59.289 0.811 RESID 16 (K): CB 32.000 32.000 32.322 -0.322 RESID 16 (K): H 7.880 7.880 7.633 0.247 RESID 17 (L): HA 4.080 4.080 3.711 0.369 RESID 17 (L): CA 58.200 58.200 57.600 0.600 RESID 17 (L): CB 41.700 41.700 41.309 0.392 RESID 17 (L): H 7.580 7.580 7.920 -0.340 RESID 18 (F): HA 4.140 4.140 3.967 0.173 RESID 18 (F): CA 61.900 61.900 62.615 -0.715 RESID 18 (F): CB 38.900 38.900 38.844 0.056 RESID 18 (F): H 8.140 8.140 8.291 -0.151 RESID 19 (I): HA 3.590 3.590 3.523 0.067 RESID 19 (I): CA 65.100 65.100 64.906 0.193 RESID 19 (I): CB 37.900 37.900 37.714 0.186 RESID 19 (I): H 8.470 8.470 7.374 1.096 RESID 20 (M): HA 4.130 4.130 4.007 0.123 RESID 20 (M): CA 59.100 59.100 58.373 0.726 RESID 20 (M): CB 32.600 32.600 31.924 0.676 RESID 20 (M): H 8.110 8.110 7.316 0.794 RESID 21 (I): HA 3.810 3.810 3.599 0.211 RESID 21 (I): CA 65.100 65.100 65.226 -0.126 RESID 21 (I): CB 38.300 38.300 37.683 0.617 RESID 21 (I): H 8.550 8.550 8.243 0.307 RESID 22 (V): HA 3.600 3.600 3.505 0.095 RESID 22 (V): CA 66.900 66.900 66.394 0.506 RESID 22 (V): CB 31.200 31.200 30.550 0.650 RESID 22 (V): H 8.640 8.640 8.208 0.432 RESID 23 (G): CA 46.900 46.900 47.006 -0.106 RESID 23 (G): H 8.320 8.320 8.222 0.098 RESID 24 (G): CA 46.600 46.600 44.985 1.615 RESID 24 (G): H 7.620 7.620 7.516 0.104 RESID 25 (L): HA 4.230 4.230 4.399 -0.169 RESID 25 (L): CB 42.100 42.100 42.379 -0.279 RESID 25 (L): H 8.050 8.050 7.650 0.400 RESID 26 (V): HA 3.830 3.830 3.703 0.127 RESID 26 (V): CA 65.300 65.300 65.771 -0.471 RESID 26 (V): CB 32.000 32.000 31.694 0.306 RESID 26 (V): H 8.310 8.310 8.392 -0.082 RESID 27 (K): HA 4.220 4.220 4.272 -0.052 RESID 27 (K): CA 57.700 57.700 56.979 0.721 RESID 27 (K): CB 32.500 32.500 32.493 0.007 RESID 27 (K): H 7.850 7.850 8.678 -0.828 N HA C CA CB H RESID 3 (K): ----- 0.017 ----- 0.560 -0.238 -0.397 RESID 4 (N): ----- ----- ----- ----- -0.541 0.788 RESID 5 (W): ----- -0.007 ----- 0.175 0.271 -1.046 RESID 6 (F): ----- 0.694 ----- -1.142 0.093 0.030 RESID 7 (D): ----- 0.223 ----- -1.215 0.797 -0.510 RESID 8 (I): ----- -0.069 ----- 1.820 1.712 0.017 RESID 9 (T): ----- 0.053 ----- -1.629 0.924 0.548 RESID 10 (N): ----- 0.212 ----- ----- 0.300 0.203 RESID 11 (W): ----- 0.278 ----- ----- 0.048 0.332 RESID 12 (L): ----- 0.111 ----- -0.571 0.152 0.324 RESID 13 (W): ----- 0.022 ----- -2.340 -0.694 -0.481 RESID 14 (Y): ----- -0.129 ----- -0.882 ----- -0.220 RESID 15 (I): ----- 0.199 ----- -1.595 -0.196 -0.314 RESID 16 (K): ----- -0.083 ----- 0.811 -0.322 0.247 RESID 17 (L): ----- 0.369 ----- 0.600 0.392 -0.340 RESID 18 (F): ----- 0.173 ----- -0.715 0.056 -0.151 RESID 19 (I): ----- 0.067 ----- 0.193 0.186 1.096 RESID 20 (M): ----- 0.123 ----- 0.726 0.676 0.794 RESID 21 (I): ----- 0.211 ----- -0.126 0.617 0.307 RESID 22 (V): ----- 0.095 ----- 0.506 0.650 0.432 RESID 23 (G): ----- ----- ----- -0.106 ----- 0.098 RESID 24 (G): ----- ----- ----- 1.615 ----- 0.104 RESID 25 (L): ----- -0.169 ----- ----- -0.279 0.400 RESID 26 (V): ----- 0.127 ----- -0.471 0.306 -0.082 RESID 27 (K): ----- -0.052 ----- 0.721 0.007 -0.828 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 27 Average Difference: -0.107 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 22 Average Difference: 0.143 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 0.572 ppm Count: 23 Average Difference: -0.238 +/- 0.532 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 25 Average Difference: -0.054 +/- 0.507 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.303 0.127 RESID 2 (K): CA 56.600 56.600 56.890 -0.290 RESID 2 (K): CB 33.500 33.500 32.352 1.148 RESID 3 (K): HA 4.380 4.380 4.536 -0.156 RESID 3 (K): CA 56.700 56.700 55.355 1.345 RESID 3 (K): CB 33.300 33.300 34.376 -1.076 RESID 3 (K): H 8.380 8.380 8.507 -0.127 RESID 4 (N): CB 39.500 39.500 40.211 -0.711 RESID 4 (N): H 8.570 8.570 8.767 -0.197 RESID 5 (W): HA 4.460 4.460 4.539 -0.079 RESID 5 (W): CA 59.200 59.200 58.269 0.931 RESID 5 (W): CB 29.200 29.200 28.930 0.270 RESID 5 (W): H 8.000 8.000 8.598 -0.598 RESID 6 (F): HA 4.280 4.280 3.732 0.548 RESID 6 (F): CA 59.000 59.000 60.880 -1.880 RESID 6 (F): CB 38.500 38.500 38.731 -0.231 RESID 6 (F): H 7.400 7.400 8.231 -0.831 RESID 7 (D): HA 4.590 4.590 4.423 0.167 RESID 7 (D): CA 55.700 55.700 57.269 -1.569 RESID 7 (D): CB 41.400 41.400 40.665 0.735 RESID 7 (D): H 7.860 7.860 7.824 0.036 RESID 8 (I): HA 4.050 4.050 3.983 0.067 RESID 8 (I): CA 65.400 65.400 63.244 2.156 RESID 8 (I): CB 38.600 38.600 36.642 1.958 RESID 8 (I): H 7.840 7.840 7.502 0.338 RESID 9 (T): HA 4.050 4.050 3.909 0.141 RESID 9 (T): CA 64.000 64.000 66.190 -2.190 RESID 9 (T): CB 69.100 69.100 68.195 0.905 RESID 9 (T): H 8.080 8.080 7.771 0.309 RESID 10 (N): HA 4.650 4.650 4.471 0.179 RESID 10 (N): CB 38.700 38.700 38.302 0.398 RESID 10 (N): H 7.930 7.930 7.648 0.282 RESID 11 (W): HA 4.750 4.750 4.384 0.366 RESID 11 (W): CB 29.500 29.500 29.412 0.088 RESID 11 (W): H 7.910 7.910 7.693 0.217 RESID 12 (L): HA 4.050 4.050 3.970 0.080 RESID 12 (L): CA 57.900 57.900 58.161 -0.261 RESID 12 (L): CB 41.800 41.800 41.844 -0.044 RESID 12 (L): H 8.000 8.000 8.217 -0.217 RESID 13 (W): HA 4.250 4.250 4.264 -0.014 RESID 13 (W): CA 60.300 60.300 62.252 -1.952 RESID 13 (W): CB 28.700 28.700 29.335 -0.635 RESID 13 (W): H 7.850 7.850 7.786 0.064 RESID 14 (Y): HA 4.050 4.050 4.033 0.017 RESID 14 (Y): CA 61.300 61.300 62.667 -1.367 RESID 14 (Y): H 7.400 7.400 7.857 -0.457 RESID 15 (I): HA 3.800 3.800 3.672 0.128 RESID 15 (I): CA 64.300 64.300 65.037 -0.737 RESID 15 (I): CB 37.700 37.700 37.848 -0.148 RESID 15 (I): H 7.930 7.930 7.579 0.351 RESID 16 (K): HA 3.920 3.920 3.964 -0.044 RESID 16 (K): CA 60.100 60.100 58.812 1.288 RESID 16 (K): CB 32.000 32.000 31.700 0.300 RESID 16 (K): H 7.880 7.880 7.752 0.128 RESID 17 (L): HA 4.080 4.080 3.688 0.392 RESID 17 (L): CA 58.200 58.200 57.635 0.565 RESID 17 (L): CB 41.700 41.700 41.495 0.205 RESID 17 (L): H 7.580 7.580 8.075 -0.495 RESID 18 (F): HA 4.140 4.140 3.919 0.221 RESID 18 (F): CA 61.900 61.900 61.994 -0.094 RESID 18 (F): CB 38.900 38.900 39.095 -0.195 RESID 18 (F): H 8.140 8.140 7.587 0.553 RESID 19 (I): HA 3.590 3.590 3.470 0.120 RESID 19 (I): CA 65.100 65.100 65.499 -0.399 RESID 19 (I): CB 37.900 37.900 37.797 0.103 RESID 19 (I): H 8.470 8.470 7.904 0.566 RESID 20 (M): HA 4.130 4.130 3.982 0.148 RESID 20 (M): CA 59.100 59.100 58.811 0.289 RESID 20 (M): CB 32.600 32.600 32.138 0.462 RESID 20 (M): H 8.110 8.110 7.495 0.615 RESID 21 (I): HA 3.810 3.810 3.564 0.246 RESID 21 (I): CA 65.100 65.100 65.407 -0.307 RESID 21 (I): CB 38.300 38.300 37.647 0.653 RESID 21 (I): H 8.550 8.550 8.250 0.300 RESID 22 (V): HA 3.600 3.600 3.444 0.156 RESID 22 (V): CA 66.900 66.900 66.307 0.593 RESID 22 (V): CB 31.200 31.200 30.964 0.236 RESID 22 (V): H 8.640 8.640 8.118 0.522 RESID 23 (G): CA 46.900 46.900 47.185 -0.285 RESID 23 (G): H 8.320 8.320 8.176 0.144 RESID 24 (G): CA 46.600 46.600 44.720 1.880 RESID 24 (G): H 7.620 7.620 7.356 0.264 RESID 25 (L): HA 4.230 4.230 4.336 -0.106 RESID 25 (L): CB 42.100 42.100 42.388 -0.288 RESID 25 (L): H 8.050 8.050 7.648 0.402 RESID 26 (V): HA 3.830 3.830 3.749 0.081 RESID 26 (V): CA 65.300 65.300 65.182 0.118 RESID 26 (V): CB 32.000 32.000 31.922 0.078 RESID 26 (V): H 8.310 8.310 8.262 0.048 RESID 27 (K): HA 4.220 4.220 4.208 0.012 RESID 27 (K): CA 57.700 57.700 56.319 1.381 RESID 27 (K): CB 32.500 32.500 32.559 -0.059 RESID 27 (K): H 7.850 7.850 8.381 -0.531 N HA C CA CB H RESID 3 (K): ----- -0.156 ----- 1.345 -1.076 -0.127 RESID 4 (N): ----- ----- ----- ----- -0.711 -0.197 RESID 5 (W): ----- -0.079 ----- 0.931 0.270 -0.598 RESID 6 (F): ----- 0.548 ----- -1.880 -0.231 -0.831 RESID 7 (D): ----- 0.167 ----- -1.569 0.735 0.036 RESID 8 (I): ----- 0.067 ----- 2.156 1.958 0.338 RESID 9 (T): ----- 0.141 ----- -2.190 0.905 0.309 RESID 10 (N): ----- 0.179 ----- ----- 0.398 0.282 RESID 11 (W): ----- 0.366 ----- ----- 0.088 0.217 RESID 12 (L): ----- 0.080 ----- -0.261 -0.044 -0.217 RESID 13 (W): ----- -0.014 ----- -1.952 -0.635 0.064 RESID 14 (Y): ----- 0.017 ----- -1.367 ----- -0.457 RESID 15 (I): ----- 0.128 ----- -0.737 -0.148 0.351 RESID 16 (K): ----- -0.044 ----- 1.288 0.300 0.128 RESID 17 (L): ----- 0.392 ----- 0.565 0.205 -0.495 RESID 18 (F): ----- 0.221 ----- -0.094 -0.195 0.553 RESID 19 (I): ----- 0.120 ----- -0.399 0.103 0.566 RESID 20 (M): ----- 0.148 ----- 0.289 0.462 0.615 RESID 21 (I): ----- 0.246 ----- -0.307 0.653 0.300 RESID 22 (V): ----- 0.156 ----- 0.593 0.236 0.522 RESID 23 (G): ----- ----- ----- -0.285 ----- 0.144 RESID 24 (G): ----- ----- ----- 1.880 ----- 0.264 RESID 25 (L): ----- -0.106 ----- ----- -0.288 0.402 RESID 26 (V): ----- 0.081 ----- 0.118 0.078 0.048 RESID 27 (K): ----- 0.012 ----- 1.381 -0.059 -0.531 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 27 Average Difference: -0.094 +/- 0.187 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: 1.219 ppm Count: 22 Average Difference: 0.036 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 0.655 ppm Count: 23 Average Difference: -0.180 +/- 0.644 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 25 Average Difference: -0.067 +/- 0.402 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.620 -0.190 RESID 2 (K): CA 56.600 56.600 56.418 0.182 RESID 2 (K): CB 33.500 33.500 33.395 0.105 RESID 3 (K): HA 4.380 4.380 4.490 -0.110 RESID 3 (K): CA 56.700 56.700 56.605 0.095 RESID 3 (K): CB 33.300 33.300 33.377 -0.077 RESID 3 (K): H 8.380 8.380 8.634 -0.254 RESID 4 (N): CB 39.500 39.500 40.595 -1.095 RESID 4 (N): H 8.570 8.570 8.112 0.458 RESID 5 (W): HA 4.460 4.460 4.405 0.055 RESID 5 (W): CA 59.200 59.200 59.115 0.085 RESID 5 (W): CB 29.200 29.200 28.878 0.322 RESID 5 (W): H 8.000 8.000 8.968 -0.968 RESID 6 (F): HA 4.280 4.280 3.405 0.875 RESID 6 (F): CA 59.000 59.000 61.524 -2.524 RESID 6 (F): CB 38.500 38.500 37.713 0.787 RESID 6 (F): H 7.400 7.400 7.321 0.079 RESID 7 (D): HA 4.590 4.590 4.326 0.264 RESID 7 (D): CA 55.700 55.700 57.479 -1.779 RESID 7 (D): CB 41.400 41.400 40.457 0.943 RESID 7 (D): H 7.860 7.860 7.715 0.145 RESID 8 (I): HA 4.050 4.050 3.937 0.113 RESID 8 (I): CA 65.400 65.400 63.910 1.490 RESID 8 (I): CB 38.600 38.600 37.066 1.534 RESID 8 (I): H 7.840 7.840 7.355 0.485 RESID 9 (T): HA 4.050 4.050 4.035 0.015 RESID 9 (T): CA 64.000 64.000 66.501 -2.501 RESID 9 (T): CB 69.100 69.100 68.589 0.511 RESID 9 (T): H 8.080 8.080 8.662 -0.582 RESID 10 (N): HA 4.650 4.650 4.358 0.292 RESID 10 (N): CB 38.700 38.700 37.703 0.997 RESID 10 (N): H 7.930 7.930 7.906 0.024 RESID 11 (W): HA 4.750 4.750 4.509 0.241 RESID 11 (W): CB 29.500 29.500 29.527 -0.027 RESID 11 (W): H 7.910 7.910 7.375 0.535 RESID 12 (L): HA 4.050 4.050 4.051 -0.001 RESID 12 (L): CA 57.900 57.900 57.957 -0.057 RESID 12 (L): CB 41.800 41.800 42.000 -0.200 RESID 12 (L): H 8.000 8.000 7.625 0.375 RESID 13 (W): HA 4.250 4.250 4.346 -0.096 RESID 13 (W): CA 60.300 60.300 61.902 -1.602 RESID 13 (W): CB 28.700 28.700 29.283 -0.583 RESID 13 (W): H 7.850 7.850 8.130 -0.280 RESID 14 (Y): HA 4.050 4.050 4.105 -0.055 RESID 14 (Y): CA 61.300 61.300 62.377 -1.077 RESID 14 (Y): H 7.400 7.400 7.881 -0.481 RESID 15 (I): HA 3.800 3.800 3.686 0.114 RESID 15 (I): CA 64.300 64.300 64.981 -0.681 RESID 15 (I): CB 37.700 37.700 37.765 -0.065 RESID 15 (I): H 7.930 7.930 7.704 0.226 RESID 16 (K): HA 3.920 3.920 4.031 -0.111 RESID 16 (K): CA 60.100 60.100 58.780 1.320 RESID 16 (K): CB 32.000 32.000 31.992 0.008 RESID 16 (K): H 7.880 7.880 7.303 0.577 RESID 17 (L): HA 4.080 4.080 3.704 0.376 RESID 17 (L): CA 58.200 58.200 57.501 0.699 RESID 17 (L): CB 41.700 41.700 41.381 0.319 RESID 17 (L): H 7.580 7.580 8.028 -0.448 RESID 18 (F): HA 4.140 4.140 3.984 0.156 RESID 18 (F): CA 61.900 61.900 62.485 -0.585 RESID 18 (F): CB 38.900 38.900 38.997 -0.097 RESID 18 (F): H 8.140 8.140 7.625 0.515 RESID 19 (I): HA 3.590 3.590 3.634 -0.044 RESID 19 (I): CA 65.100 65.100 65.244 -0.144 RESID 19 (I): CB 37.900 37.900 37.581 0.320 RESID 19 (I): H 8.470 8.470 7.430 1.040 RESID 20 (M): HA 4.130 4.130 4.078 0.052 RESID 20 (M): CA 59.100 59.100 58.498 0.601 RESID 20 (M): CB 32.600 32.600 31.859 0.741 RESID 20 (M): H 8.110 8.110 7.231 0.879 RESID 21 (I): HA 3.810 3.810 3.582 0.228 RESID 21 (I): CA 65.100 65.100 65.391 -0.291 RESID 21 (I): CB 38.300 38.300 37.679 0.621 RESID 21 (I): H 8.550 8.550 8.136 0.414 RESID 22 (V): HA 3.600 3.600 3.457 0.143 RESID 22 (V): CA 66.900 66.900 66.239 0.661 RESID 22 (V): CB 31.200 31.200 30.970 0.230 RESID 22 (V): H 8.640 8.640 8.198 0.442 RESID 23 (G): CA 46.900 46.900 47.096 -0.196 RESID 23 (G): H 8.320 8.320 8.127 0.193 RESID 24 (G): CA 46.600 46.600 44.781 1.819 RESID 24 (G): H 7.620 7.620 7.393 0.227 RESID 25 (L): HA 4.230 4.230 4.239 -0.009 RESID 25 (L): CB 42.100 42.100 42.320 -0.220 RESID 25 (L): H 8.050 8.050 7.688 0.362 RESID 26 (V): HA 3.830 3.830 3.716 0.114 RESID 26 (V): CA 65.300 65.300 65.461 -0.161 RESID 26 (V): CB 32.000 32.000 32.217 -0.217 RESID 26 (V): H 8.310 8.310 8.262 0.048 RESID 27 (K): HA 4.220 4.220 4.236 -0.016 RESID 27 (K): CA 57.700 57.700 56.341 1.359 RESID 27 (K): CB 32.500 32.500 32.518 -0.018 RESID 27 (K): H 7.850 7.850 8.337 -0.487 N HA C CA CB H RESID 3 (K): ----- -0.110 ----- 0.095 -0.077 -0.254 RESID 4 (N): ----- ----- ----- ----- -1.095 0.458 RESID 5 (W): ----- 0.055 ----- 0.085 0.322 -0.968 RESID 6 (F): ----- 0.875 ----- -2.524 0.787 0.079 RESID 7 (D): ----- 0.264 ----- -1.779 0.943 0.145 RESID 8 (I): ----- 0.113 ----- 1.490 1.534 0.485 RESID 9 (T): ----- 0.015 ----- -2.501 0.511 -0.582 RESID 10 (N): ----- 0.292 ----- ----- 0.997 0.024 RESID 11 (W): ----- 0.241 ----- ----- -0.027 0.535 RESID 12 (L): ----- -0.001 ----- -0.057 -0.200 0.375 RESID 13 (W): ----- -0.096 ----- -1.602 -0.583 -0.280 RESID 14 (Y): ----- -0.055 ----- -1.077 ----- -0.481 RESID 15 (I): ----- 0.114 ----- -0.681 -0.065 0.226 RESID 16 (K): ----- -0.111 ----- 1.320 0.008 0.577 RESID 17 (L): ----- 0.376 ----- 0.699 0.319 -0.448 RESID 18 (F): ----- 0.156 ----- -0.585 -0.097 0.515 RESID 19 (I): ----- -0.044 ----- -0.144 0.320 1.040 RESID 20 (M): ----- 0.052 ----- 0.601 0.741 0.879 RESID 21 (I): ----- 0.228 ----- -0.291 0.621 0.414 RESID 22 (V): ----- 0.143 ----- 0.661 0.230 0.442 RESID 23 (G): ----- ----- ----- -0.196 ----- 0.193 RESID 24 (G): ----- ----- ----- 1.819 ----- 0.227 RESID 25 (L): ----- -0.009 ----- ----- -0.220 0.362 RESID 26 (V): ----- 0.114 ----- -0.161 -0.217 0.048 RESID 27 (K): ----- -0.016 ----- 1.359 -0.018 -0.487 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 27 Average Difference: -0.080 +/- 0.226 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: 1.186 ppm Count: 22 Average Difference: 0.149 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 0.594 ppm Count: 23 Average Difference: -0.210 +/- 0.568 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 25 Average Difference: -0.141 +/- 0.482 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.537 -0.107 RESID 2 (K): CA 56.600 56.600 56.376 0.224 RESID 2 (K): CB 33.500 33.500 32.686 0.814 RESID 3 (K): HA 4.380 4.380 4.170 0.210 RESID 3 (K): CA 56.700 56.700 57.920 -1.220 RESID 3 (K): CB 33.300 33.300 32.818 0.482 RESID 3 (K): H 8.380 8.380 8.695 -0.315 RESID 4 (N): CB 39.500 39.500 39.828 -0.328 RESID 4 (N): H 8.570 8.570 7.771 0.799 RESID 5 (W): HA 4.460 4.460 4.512 -0.052 RESID 5 (W): CA 59.200 59.200 59.163 0.037 RESID 5 (W): CB 29.200 29.200 28.984 0.216 RESID 5 (W): H 8.000 8.000 8.856 -0.856 RESID 6 (F): HA 4.280 4.280 3.483 0.797 RESID 6 (F): CA 59.000 59.000 60.061 -1.061 RESID 6 (F): CB 38.500 38.500 38.322 0.178 RESID 6 (F): H 7.400 7.400 7.281 0.119 RESID 7 (D): HA 4.590 4.590 4.249 0.341 RESID 7 (D): CA 55.700 55.700 56.696 -0.996 RESID 7 (D): CB 41.400 41.400 40.676 0.724 RESID 7 (D): H 7.860 7.860 7.769 0.091 RESID 8 (I): HA 4.050 4.050 4.186 -0.136 RESID 8 (I): CA 65.400 65.400 63.493 1.907 RESID 8 (I): CB 38.600 38.600 37.228 1.371 RESID 8 (I): H 7.840 7.840 7.581 0.259 RESID 9 (T): HA 4.050 4.050 3.913 0.137 RESID 9 (T): CA 64.000 64.000 65.944 -1.944 RESID 9 (T): CB 69.100 69.100 67.885 1.215 RESID 9 (T): H 8.080 8.080 7.587 0.493 RESID 10 (N): HA 4.650 4.650 4.156 0.494 RESID 10 (N): CB 38.700 38.700 38.020 0.680 RESID 10 (N): H 7.930 7.930 7.446 0.484 RESID 11 (W): HA 4.750 4.750 4.506 0.244 RESID 11 (W): CB 29.500 29.500 29.393 0.107 RESID 11 (W): H 7.910 7.910 7.415 0.495 RESID 12 (L): HA 4.050 4.050 4.016 0.034 RESID 12 (L): CA 57.900 57.900 59.120 -1.220 RESID 12 (L): CB 41.800 41.800 41.525 0.275 RESID 12 (L): H 8.000 8.000 7.543 0.457 RESID 13 (W): HA 4.250 4.250 4.260 -0.010 RESID 13 (W): CA 60.300 60.300 62.285 -1.985 RESID 13 (W): CB 28.700 28.700 29.187 -0.487 RESID 13 (W): H 7.850 7.850 7.962 -0.112 RESID 14 (Y): HA 4.050 4.050 4.083 -0.033 RESID 14 (Y): CA 61.300 61.300 62.438 -1.138 RESID 14 (Y): H 7.400 7.400 7.772 -0.372 RESID 15 (I): HA 3.800 3.800 3.566 0.234 RESID 15 (I): CA 64.300 64.300 64.988 -0.688 RESID 15 (I): CB 37.700 37.700 37.880 -0.180 RESID 15 (I): H 7.930 7.930 7.558 0.372 RESID 16 (K): HA 3.920 3.920 3.950 -0.030 RESID 16 (K): CA 60.100 60.100 59.767 0.333 RESID 16 (K): CB 32.000 32.000 32.214 -0.214 RESID 16 (K): H 7.880 7.880 7.818 0.062 RESID 17 (L): HA 4.080 4.080 3.703 0.377 RESID 17 (L): CA 58.200 58.200 57.581 0.619 RESID 17 (L): CB 41.700 41.700 41.532 0.168 RESID 17 (L): H 7.580 7.580 8.032 -0.452 RESID 18 (F): HA 4.140 4.140 3.923 0.217 RESID 18 (F): CA 61.900 61.900 61.962 -0.062 RESID 18 (F): CB 38.900 38.900 39.034 -0.134 RESID 18 (F): H 8.140 8.140 7.485 0.655 RESID 19 (I): HA 3.590 3.590 3.478 0.112 RESID 19 (I): CA 65.100 65.100 65.375 -0.275 RESID 19 (I): CB 37.900 37.900 37.693 0.207 RESID 19 (I): H 8.470 8.470 7.645 0.825 RESID 20 (M): HA 4.130 4.130 4.026 0.104 RESID 20 (M): CA 59.100 59.100 58.768 0.332 RESID 20 (M): CB 32.600 32.600 32.259 0.341 RESID 20 (M): H 8.110 8.110 7.386 0.724 RESID 21 (I): HA 3.810 3.810 3.569 0.241 RESID 21 (I): CA 65.100 65.100 65.339 -0.239 RESID 21 (I): CB 38.300 38.300 37.611 0.689 RESID 21 (I): H 8.550 8.550 8.364 0.186 RESID 22 (V): HA 3.600 3.600 3.544 0.056 RESID 22 (V): CA 66.900 66.900 65.911 0.989 RESID 22 (V): CB 31.200 31.200 30.246 0.954 RESID 22 (V): H 8.640 8.640 8.211 0.429 RESID 23 (G): CA 46.900 46.900 47.045 -0.145 RESID 23 (G): H 8.320 8.320 8.238 0.082 RESID 24 (G): CA 46.600 46.600 44.741 1.859 RESID 24 (G): H 7.620 7.620 7.428 0.192 RESID 25 (L): HA 4.230 4.230 4.405 -0.175 RESID 25 (L): CB 42.100 42.100 42.376 -0.276 RESID 25 (L): H 8.050 8.050 7.685 0.365 RESID 26 (V): HA 3.830 3.830 3.758 0.072 RESID 26 (V): CA 65.300 65.300 65.278 0.022 RESID 26 (V): CB 32.000 32.000 32.366 -0.366 RESID 26 (V): H 8.310 8.310 8.341 -0.031 RESID 27 (K): HA 4.220 4.220 4.261 -0.041 RESID 27 (K): CA 57.700 57.700 56.591 1.109 RESID 27 (K): CB 32.500 32.500 32.302 0.198 RESID 27 (K): H 7.850 7.850 8.365 -0.515 N HA C CA CB H RESID 3 (K): ----- 0.210 ----- -1.220 0.482 -0.315 RESID 4 (N): ----- ----- ----- ----- -0.328 0.799 RESID 5 (W): ----- -0.052 ----- 0.037 0.216 -0.856 RESID 6 (F): ----- 0.797 ----- -1.061 0.178 0.119 RESID 7 (D): ----- 0.341 ----- -0.996 0.724 0.091 RESID 8 (I): ----- -0.136 ----- 1.907 1.371 0.259 RESID 9 (T): ----- 0.137 ----- -1.944 1.215 0.493 RESID 10 (N): ----- 0.494 ----- ----- 0.680 0.484 RESID 11 (W): ----- 0.244 ----- ----- 0.107 0.495 RESID 12 (L): ----- 0.034 ----- -1.220 0.275 0.457 RESID 13 (W): ----- -0.010 ----- -1.985 -0.487 -0.112 RESID 14 (Y): ----- -0.033 ----- -1.138 ----- -0.372 RESID 15 (I): ----- 0.234 ----- -0.688 -0.180 0.372 RESID 16 (K): ----- -0.030 ----- 0.333 -0.214 0.062 RESID 17 (L): ----- 0.377 ----- 0.619 0.168 -0.452 RESID 18 (F): ----- 0.217 ----- -0.062 -0.134 0.655 RESID 19 (I): ----- 0.112 ----- -0.275 0.207 0.825 RESID 20 (M): ----- 0.104 ----- 0.332 0.341 0.724 RESID 21 (I): ----- 0.241 ----- -0.239 0.689 0.186 RESID 22 (V): ----- 0.056 ----- 0.989 0.954 0.429 RESID 23 (G): ----- ----- ----- -0.145 ----- 0.082 RESID 24 (G): ----- ----- ----- 1.859 ----- 0.192 RESID 25 (L): ----- -0.175 ----- ----- -0.276 0.365 RESID 26 (V): ----- 0.072 ----- 0.022 -0.366 -0.031 RESID 27 (K): ----- -0.041 ----- 1.109 0.198 -0.515 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 27 Average Difference: -0.114 +/- 0.221 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: 1.059 ppm Count: 22 Average Difference: 0.161 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 0.577 ppm Count: 23 Average Difference: -0.289 +/- 0.511 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 25 Average Difference: -0.177 +/- 0.433 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (K): HA 4.430 4.430 4.796 -0.366 RESID 2 (K): CA 56.600 56.600 55.638 0.962 RESID 2 (K): CB 33.500 33.500 34.654 -1.154 RESID 3 (K): HA 4.380 4.380 4.566 -0.186 RESID 3 (K): CA 56.700 56.700 56.724 -0.024 RESID 3 (K): CB 33.300 33.300 33.242 0.058 RESID 3 (K): H 8.380 8.380 8.642 -0.262 RESID 4 (N): CB 39.500 39.500 39.934 -0.434 RESID 4 (N): H 8.570 8.570 8.109 0.461 RESID 5 (W): HA 4.460 4.460 4.534 -0.074 RESID 5 (W): CA 59.200 59.200 59.198 0.002 RESID 5 (W): CB 29.200 29.200 28.973 0.227 RESID 5 (W): H 8.000 8.000 8.963 -0.963 RESID 6 (F): HA 4.280 4.280 3.707 0.573 RESID 6 (F): CA 59.000 59.000 59.966 -0.966 RESID 6 (F): CB 38.500 38.500 38.632 -0.132 RESID 6 (F): H 7.400 7.400 7.301 0.099 RESID 7 (D): HA 4.590 4.590 4.166 0.424 RESID 7 (D): CA 55.700 55.700 57.901 -2.201 RESID 7 (D): CB 41.400 41.400 40.931 0.469 RESID 7 (D): H 7.860 7.860 7.695 0.165 RESID 8 (I): HA 4.050 4.050 4.097 -0.047 RESID 8 (I): CA 65.400 65.400 63.955 1.445 RESID 8 (I): CB 38.600 38.600 36.969 1.631 RESID 8 (I): H 7.840 7.840 7.437 0.403 RESID 9 (T): HA 4.050 4.050 4.002 0.048 RESID 9 (T): CA 64.000 64.000 66.422 -2.422 RESID 9 (T): CB 69.100 69.100 68.128 0.972 RESID 9 (T): H 8.080 8.080 7.980 0.100 RESID 10 (N): HA 4.650 4.650 4.231 0.419 RESID 10 (N): CB 38.700 38.700 37.435 1.264 RESID 10 (N): H 7.930 7.930 7.439 0.491 RESID 11 (W): HA 4.750 4.750 4.522 0.228 RESID 11 (W): CB 29.500 29.500 29.379 0.121 RESID 11 (W): H 7.910 7.910 7.112 0.798 RESID 12 (L): HA 4.050 4.050 4.119 -0.069 RESID 12 (L): CA 57.900 57.900 57.896 0.004 RESID 12 (L): CB 41.800 41.800 41.055 0.745 RESID 12 (L): H 8.000 8.000 8.085 -0.085 RESID 13 (W): HA 4.250 4.250 4.278 -0.028 RESID 13 (W): CA 60.300 60.300 61.996 -1.696 RESID 13 (W): CB 28.700 28.700 29.300 -0.600 RESID 13 (W): H 7.850 7.850 7.819 0.031 RESID 14 (Y): HA 4.050 4.050 4.159 -0.109 RESID 14 (Y): CA 61.300 61.300 61.925 -0.625 RESID 14 (Y): H 7.400 7.400 7.993 -0.593 RESID 15 (I): HA 3.800 3.800 3.661 0.139 RESID 15 (I): CA 64.300 64.300 62.917 1.383 RESID 15 (I): CB 37.700 37.700 36.857 0.843 RESID 15 (I): H 7.930 7.930 7.646 0.284 RESID 16 (K): HA 3.920 3.920 3.983 -0.063 RESID 16 (K): CA 60.100 60.100 59.330 0.770 RESID 16 (K): CB 32.000 32.000 32.066 -0.067 RESID 16 (K): H 7.880 7.880 7.319 0.561 RESID 17 (L): HA 4.080 4.080 3.647 0.433 RESID 17 (L): CA 58.200 58.200 57.708 0.492 RESID 17 (L): CB 41.700 41.700 41.489 0.211 RESID 17 (L): H 7.580 7.580 7.793 -0.213 RESID 18 (F): HA 4.140 4.140 3.914 0.226 RESID 18 (F): CA 61.900 61.900 61.961 -0.061 RESID 18 (F): CB 38.900 38.900 39.022 -0.121 RESID 18 (F): H 8.140 8.140 7.504 0.636 RESID 19 (I): HA 3.590 3.590 3.426 0.164 RESID 19 (I): CA 65.100 65.100 65.198 -0.098 RESID 19 (I): CB 37.900 37.900 37.689 0.211 RESID 19 (I): H 8.470 8.470 7.387 1.083 RESID 20 (M): HA 4.130 4.130 3.927 0.203 RESID 20 (M): CA 59.100 59.100 59.344 -0.244 RESID 20 (M): CB 32.600 32.600 32.454 0.146 RESID 20 (M): H 8.110 8.110 7.580 0.530 RESID 21 (I): HA 3.810 3.810 3.598 0.212 RESID 21 (I): CA 65.100 65.100 65.240 -0.140 RESID 21 (I): CB 38.300 38.300 37.664 0.636 RESID 21 (I): H 8.550 8.550 8.151 0.399 RESID 22 (V): HA 3.600 3.600 3.519 0.081 RESID 22 (V): CA 66.900 66.900 66.310 0.590 RESID 22 (V): CB 31.200 31.200 30.519 0.681 RESID 22 (V): H 8.640 8.640 8.176 0.464 RESID 23 (G): CA 46.900 46.900 47.156 -0.256 RESID 23 (G): H 8.320 8.320 8.077 0.243 RESID 24 (G): CA 46.600 46.600 44.847 1.753 RESID 24 (G): H 7.620 7.620 7.386 0.234 RESID 25 (L): HA 4.230 4.230 4.330 -0.100 RESID 25 (L): CB 42.100 42.100 42.261 -0.161 RESID 25 (L): H 8.050 8.050 7.709 0.341 RESID 26 (V): HA 3.830 3.830 3.696 0.134 RESID 26 (V): CA 65.300 65.300 65.454 -0.154 RESID 26 (V): CB 32.000 32.000 32.041 -0.041 RESID 26 (V): H 8.310 8.310 8.203 0.107 RESID 27 (K): HA 4.220 4.220 4.256 -0.036 RESID 27 (K): CA 57.700 57.700 56.520 1.179 RESID 27 (K): CB 32.500 32.500 32.664 -0.164 RESID 27 (K): H 7.850 7.850 8.152 -0.302 N HA C CA CB H RESID 3 (K): ----- -0.186 ----- -0.024 0.058 -0.262 RESID 4 (N): ----- ----- ----- ----- -0.434 0.461 RESID 5 (W): ----- -0.074 ----- 0.002 0.227 -0.963 RESID 6 (F): ----- 0.573 ----- -0.966 -0.132 0.099 RESID 7 (D): ----- 0.424 ----- -2.201 0.469 0.165 RESID 8 (I): ----- -0.047 ----- 1.445 1.631 0.403 RESID 9 (T): ----- 0.048 ----- -2.422 0.972 0.100 RESID 10 (N): ----- 0.419 ----- ----- 1.264 0.491 RESID 11 (W): ----- 0.228 ----- ----- 0.121 0.798 RESID 12 (L): ----- -0.069 ----- 0.004 0.745 -0.085 RESID 13 (W): ----- -0.028 ----- -1.696 -0.600 0.031 RESID 14 (Y): ----- -0.109 ----- -0.625 ----- -0.593 RESID 15 (I): ----- 0.139 ----- 1.383 0.843 0.284 RESID 16 (K): ----- -0.063 ----- 0.770 -0.067 0.561 RESID 17 (L): ----- 0.433 ----- 0.492 0.211 -0.213 RESID 18 (F): ----- 0.226 ----- -0.061 -0.121 0.636 RESID 19 (I): ----- 0.164 ----- -0.098 0.211 1.083 RESID 20 (M): ----- 0.203 ----- -0.244 0.146 0.530 RESID 21 (I): ----- 0.212 ----- -0.140 0.636 0.399 RESID 22 (V): ----- 0.081 ----- 0.590 0.681 0.464 RESID 23 (G): ----- ----- ----- -0.256 ----- 0.243 RESID 24 (G): ----- ----- ----- 1.753 ----- 0.234 RESID 25 (L): ----- -0.100 ----- ----- -0.161 0.341 RESID 26 (V): ----- 0.134 ----- -0.154 -0.041 0.107 RESID 27 (K): ----- -0.036 ----- 1.179 -0.164 -0.302 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 27 Average Difference: -0.074 +/- 0.228 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: 1.080 ppm Count: 22 Average Difference: 0.014 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 0.650 ppm Count: 23 Average Difference: -0.232 +/- 0.620 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 25 Average Difference: -0.201 +/- 0.440 ppm