For BMRB entry 17990: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.022 0.264 RESID 2 (L): CA 57.140 57.140 56.836 0.304 RESID 2 (L): H 8.708 8.708 8.256 0.452 RESID 3 (G): CA 44.350 44.350 44.989 -0.639 RESID 3 (G): H 8.955 8.955 7.511 1.444 RESID 4 (F): HA 4.297 4.297 4.546 -0.249 RESID 4 (F): CA 60.130 60.130 59.837 0.293 RESID 4 (F): H 7.852 7.852 8.264 -0.412 RESID 5 (F): HA 4.142 4.142 3.536 0.606 RESID 5 (F): CA 60.950 60.950 58.770 2.180 RESID 5 (F): H 7.629 7.629 6.803 0.826 RESID 6 (K): HA 4.047 4.047 3.766 0.281 RESID 6 (K): CA 58.350 58.350 58.354 -0.004 RESID 6 (K): H 7.856 7.856 7.333 0.523 RESID 7 (R): HA 4.043 4.043 4.162 -0.119 RESID 7 (R): CA 58.570 58.570 58.712 -0.143 RESID 7 (R): H 8.164 8.164 7.432 0.732 RESID 8 (Q): HA 4.138 4.138 4.169 -0.031 RESID 8 (Q): CA 57.090 57.090 58.648 -1.558 RESID 8 (Q): H 7.941 7.941 7.529 0.412 RESID 9 (Y): HA 4.148 4.148 4.471 -0.323 RESID 9 (Y): CA 60.920 60.920 58.199 2.721 RESID 9 (Y): H 8.148 8.148 8.222 -0.074 RESID 10 (K): HA 3.878 3.878 4.100 -0.222 RESID 10 (K): CA 63.720 63.720 58.876 4.844 RESID 10 (K): H 7.971 7.971 7.572 0.399 RESID 11 (D): HA 4.446 4.446 4.567 -0.121 RESID 11 (D): CA 55.090 55.090 56.400 -1.310 RESID 11 (D): H 8.133 8.133 7.822 0.311 RESID 12 (M): HA 4.256 4.256 4.505 -0.249 RESID 12 (M): CA 57.390 57.390 57.102 0.288 RESID 12 (M): H 7.980 7.980 7.352 0.628 RESID 16 (G): CA 44.490 44.490 46.561 -2.071 RESID 16 (G): H 8.375 8.375 8.291 0.084 RESID 17 (G): CA 44.300 44.300 45.048 -0.748 RESID 17 (G): H 8.046 8.046 8.331 -0.285 RESID 19 (P): HA 4.428 4.428 4.255 0.173 RESID 19 (P): CA 63.280 63.280 63.177 0.103 RESID 20 (G): CA 45.150 45.150 45.477 -0.327 RESID 20 (G): H 8.415 8.415 8.519 -0.104 RESID 21 (A): HA 4.320 4.320 4.219 0.101 RESID 21 (A): CA 52.020 52.020 52.613 -0.593 RESID 21 (A): H 8.002 8.002 8.046 -0.044 RESID 22 (E): HA 4.562 4.562 4.736 -0.174 RESID 22 (E): CA 54.320 54.320 52.377 1.943 RESID 22 (E): H 8.318 8.318 8.146 0.172 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.639 ----- 1.444 RESID 4 (F): ----- -0.249 ----- 0.293 ----- -0.412 RESID 5 (F): ----- 0.606 ----- 2.180 ----- 0.826 RESID 6 (K): ----- 0.281 ----- -0.004 ----- 0.523 RESID 7 (R): ----- -0.119 ----- -0.143 ----- 0.732 RESID 8 (Q): ----- -0.031 ----- -1.558 ----- 0.412 RESID 9 (Y): ----- -0.323 ----- 2.721 ----- -0.074 RESID 10 (K): ----- -0.222 ----- 4.844 ----- 0.399 RESID 11 (D): ----- -0.121 ----- -1.310 ----- 0.311 RESID 12 (M): ----- -0.249 ----- 0.288 ----- 0.628 RESID 16 (G): ----- ----- ----- -2.071 ----- 0.084 RESID 17 (G): ----- ----- ----- -0.748 ----- -0.285 RESID 19 (P): ----- 0.173 ----- 0.103 ----- ----- RESID 20 (G): ----- ----- ----- -0.327 ----- -0.104 RESID 21 (A): ----- 0.101 ----- -0.593 ----- -0.044 RESID 22 (E): ----- -0.174 ----- 1.943 ----- 0.172 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 21 Average Difference: -0.116 +/- 0.273 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: 1.707 ppm Count: 17 Average Difference: -0.311 +/- 1.730 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 16 Average Difference: -0.316 +/- 0.469 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.049 0.237 RESID 2 (L): CA 57.140 57.140 56.939 0.201 RESID 2 (L): H 8.708 8.708 8.279 0.429 RESID 3 (G): CA 44.350 44.350 44.987 -0.637 RESID 3 (G): H 8.955 8.955 7.514 1.441 RESID 4 (F): HA 4.297 4.297 4.542 -0.245 RESID 4 (F): CA 60.130 60.130 59.881 0.249 RESID 4 (F): H 7.852 7.852 8.291 -0.439 RESID 5 (F): HA 4.142 4.142 3.593 0.549 RESID 5 (F): CA 60.950 60.950 58.059 2.891 RESID 5 (F): H 7.629 7.629 6.741 0.888 RESID 6 (K): HA 4.047 4.047 3.740 0.307 RESID 6 (K): CA 58.350 58.350 58.332 0.018 RESID 6 (K): H 7.856 7.856 7.364 0.492 RESID 7 (R): HA 4.043 4.043 4.183 -0.140 RESID 7 (R): CA 58.570 58.570 58.496 0.074 RESID 7 (R): H 8.164 8.164 7.417 0.747 RESID 8 (Q): HA 4.138 4.138 4.178 -0.040 RESID 8 (Q): CA 57.090 57.090 58.661 -1.571 RESID 8 (Q): H 7.941 7.941 7.528 0.413 RESID 9 (Y): HA 4.148 4.148 4.478 -0.330 RESID 9 (Y): CA 60.920 60.920 58.149 2.771 RESID 9 (Y): H 8.148 8.148 8.277 -0.129 RESID 10 (K): HA 3.878 3.878 4.149 -0.271 RESID 10 (K): CA 63.720 63.720 58.578 5.142 RESID 10 (K): H 7.971 7.971 7.659 0.312 RESID 11 (D): HA 4.446 4.446 4.541 -0.095 RESID 11 (D): CA 55.090 55.090 56.545 -1.456 RESID 11 (D): H 8.133 8.133 7.829 0.304 RESID 12 (M): HA 4.256 4.256 4.552 -0.296 RESID 12 (M): CA 57.390 57.390 57.332 0.058 RESID 12 (M): H 7.980 7.980 7.371 0.609 RESID 16 (G): CA 44.490 44.490 46.419 -1.929 RESID 16 (G): H 8.375 8.375 8.223 0.152 RESID 17 (G): CA 44.300 44.300 45.044 -0.744 RESID 17 (G): H 8.046 8.046 8.363 -0.317 RESID 19 (P): HA 4.428 4.428 4.229 0.199 RESID 19 (P): CA 63.280 63.280 63.053 0.227 RESID 20 (G): CA 45.150 45.150 45.444 -0.294 RESID 20 (G): H 8.415 8.415 8.533 -0.118 RESID 21 (A): HA 4.320 4.320 4.197 0.123 RESID 21 (A): CA 52.020 52.020 52.706 -0.686 RESID 21 (A): H 8.002 8.002 7.840 0.162 RESID 22 (E): HA 4.562 4.562 4.773 -0.211 RESID 22 (E): CA 54.320 54.320 52.045 2.275 RESID 22 (E): H 8.318 8.318 8.303 0.015 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.637 ----- 1.441 RESID 4 (F): ----- -0.245 ----- 0.249 ----- -0.439 RESID 5 (F): ----- 0.549 ----- 2.891 ----- 0.888 RESID 6 (K): ----- 0.307 ----- 0.018 ----- 0.492 RESID 7 (R): ----- -0.140 ----- 0.074 ----- 0.747 RESID 8 (Q): ----- -0.040 ----- -1.571 ----- 0.413 RESID 9 (Y): ----- -0.330 ----- 2.771 ----- -0.129 RESID 10 (K): ----- -0.271 ----- 5.142 ----- 0.312 RESID 11 (D): ----- -0.095 ----- -1.456 ----- 0.304 RESID 12 (M): ----- -0.296 ----- 0.058 ----- 0.609 RESID 16 (G): ----- ----- ----- -1.929 ----- 0.152 RESID 17 (G): ----- ----- ----- -0.744 ----- -0.317 RESID 19 (P): ----- 0.199 ----- 0.227 ----- ----- RESID 20 (G): ----- ----- ----- -0.294 ----- -0.118 RESID 21 (A): ----- 0.123 ----- -0.686 ----- 0.162 RESID 22 (E): ----- -0.211 ----- 2.275 ----- 0.015 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 21 Average Difference: -0.109 +/- 0.277 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: 1.841 ppm Count: 17 Average Difference: -0.388 +/- 1.855 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 16 Average Difference: -0.310 +/- 0.477 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.028 0.258 RESID 2 (L): CA 57.140 57.140 56.908 0.231 RESID 2 (L): H 8.708 8.708 8.266 0.442 RESID 3 (G): CA 44.350 44.350 44.990 -0.640 RESID 3 (G): H 8.955 8.955 7.525 1.430 RESID 4 (F): HA 4.297 4.297 4.543 -0.246 RESID 4 (F): CA 60.130 60.130 59.850 0.280 RESID 4 (F): H 7.852 7.852 8.264 -0.412 RESID 5 (F): HA 4.142 4.142 3.534 0.608 RESID 5 (F): CA 60.950 60.950 58.778 2.172 RESID 5 (F): H 7.629 7.629 6.804 0.825 RESID 6 (K): HA 4.047 4.047 3.786 0.261 RESID 6 (K): CA 58.350 58.350 58.344 0.006 RESID 6 (K): H 7.856 7.856 7.291 0.565 RESID 7 (R): HA 4.043 4.043 4.202 -0.159 RESID 7 (R): CA 58.570 58.570 58.266 0.305 RESID 7 (R): H 8.164 8.164 7.366 0.798 RESID 8 (Q): HA 4.138 4.138 4.218 -0.080 RESID 8 (Q): CA 57.090 57.090 58.054 -0.964 RESID 8 (Q): H 7.941 7.941 7.609 0.332 RESID 9 (Y): HA 4.148 4.148 4.487 -0.339 RESID 9 (Y): CA 60.920 60.920 58.061 2.859 RESID 9 (Y): H 8.148 8.148 8.211 -0.063 RESID 10 (K): HA 3.878 3.878 4.151 -0.273 RESID 10 (K): CA 63.720 63.720 58.674 5.046 RESID 10 (K): H 7.971 7.971 7.608 0.363 RESID 11 (D): HA 4.446 4.446 4.596 -0.150 RESID 11 (D): CA 55.090 55.090 56.006 -0.916 RESID 11 (D): H 8.133 8.133 7.880 0.253 RESID 12 (M): HA 4.256 4.256 4.618 -0.362 RESID 12 (M): CA 57.390 57.390 56.984 0.406 RESID 12 (M): H 7.980 7.980 7.365 0.615 RESID 16 (G): CA 44.490 44.490 46.447 -1.957 RESID 16 (G): H 8.375 8.375 8.249 0.126 RESID 17 (G): CA 44.300 44.300 45.049 -0.749 RESID 17 (G): H 8.046 8.046 8.367 -0.321 RESID 19 (P): HA 4.428 4.428 4.260 0.168 RESID 19 (P): CA 63.280 63.280 63.156 0.124 RESID 20 (G): CA 45.150 45.150 45.443 -0.293 RESID 20 (G): H 8.415 8.415 8.535 -0.120 RESID 21 (A): HA 4.320 4.320 4.196 0.124 RESID 21 (A): CA 52.020 52.020 52.624 -0.604 RESID 21 (A): H 8.002 8.002 7.836 0.166 RESID 22 (E): HA 4.562 4.562 4.775 -0.213 RESID 22 (E): CA 54.320 54.320 52.554 1.766 RESID 22 (E): H 8.318 8.318 8.291 0.027 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.640 ----- 1.430 RESID 4 (F): ----- -0.246 ----- 0.280 ----- -0.412 RESID 5 (F): ----- 0.608 ----- 2.172 ----- 0.825 RESID 6 (K): ----- 0.261 ----- 0.006 ----- 0.565 RESID 7 (R): ----- -0.159 ----- 0.305 ----- 0.798 RESID 8 (Q): ----- -0.080 ----- -0.964 ----- 0.332 RESID 9 (Y): ----- -0.339 ----- 2.859 ----- -0.063 RESID 10 (K): ----- -0.273 ----- 5.046 ----- 0.363 RESID 11 (D): ----- -0.150 ----- -0.916 ----- 0.253 RESID 12 (M): ----- -0.362 ----- 0.406 ----- 0.615 RESID 16 (G): ----- ----- ----- -1.957 ----- 0.126 RESID 17 (G): ----- ----- ----- -0.749 ----- -0.321 RESID 19 (P): ----- 0.168 ----- 0.124 ----- ----- RESID 20 (G): ----- ----- ----- -0.293 ----- -0.120 RESID 21 (A): ----- 0.124 ----- -0.604 ----- 0.166 RESID 22 (E): ----- -0.213 ----- 1.766 ----- 0.027 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 21 Average Difference: -0.100 +/- 0.291 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: 1.696 ppm Count: 17 Average Difference: -0.416 +/- 1.695 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 16 Average Difference: -0.314 +/- 0.470 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.002 0.284 RESID 2 (L): CA 57.140 57.140 56.840 0.300 RESID 2 (L): H 8.708 8.708 8.260 0.448 RESID 3 (G): CA 44.350 44.350 44.980 -0.630 RESID 3 (G): H 8.955 8.955 7.488 1.467 RESID 4 (F): HA 4.297 4.297 4.545 -0.248 RESID 4 (F): CA 60.130 60.130 59.819 0.311 RESID 4 (F): H 7.852 7.852 8.261 -0.409 RESID 5 (F): HA 4.142 4.142 3.549 0.593 RESID 5 (F): CA 60.950 60.950 57.956 2.994 RESID 5 (F): H 7.629 7.629 6.759 0.870 RESID 6 (K): HA 4.047 4.047 3.757 0.290 RESID 6 (K): CA 58.350 58.350 58.803 -0.453 RESID 6 (K): H 7.856 7.856 7.346 0.510 RESID 7 (R): HA 4.043 4.043 4.167 -0.124 RESID 7 (R): CA 58.570 58.570 58.757 -0.187 RESID 7 (R): H 8.164 8.164 7.456 0.708 RESID 8 (Q): HA 4.138 4.138 4.163 -0.025 RESID 8 (Q): CA 57.090 57.090 58.608 -1.518 RESID 8 (Q): H 7.941 7.941 7.519 0.422 RESID 9 (Y): HA 4.148 4.148 4.465 -0.317 RESID 9 (Y): CA 60.920 60.920 58.337 2.583 RESID 9 (Y): H 8.148 8.148 8.211 -0.063 RESID 10 (K): HA 3.878 3.878 4.132 -0.254 RESID 10 (K): CA 63.720 63.720 58.722 4.998 RESID 10 (K): H 7.971 7.971 7.589 0.382 RESID 11 (D): HA 4.446 4.446 4.562 -0.116 RESID 11 (D): CA 55.090 55.090 56.208 -1.118 RESID 11 (D): H 8.133 8.133 7.888 0.245 RESID 12 (M): HA 4.256 4.256 4.519 -0.263 RESID 12 (M): CA 57.390 57.390 57.097 0.293 RESID 12 (M): H 7.980 7.980 7.383 0.597 RESID 16 (G): CA 44.490 44.490 46.389 -1.899 RESID 16 (G): H 8.375 8.375 8.157 0.218 RESID 17 (G): CA 44.300 44.300 45.033 -0.733 RESID 17 (G): H 8.046 8.046 8.345 -0.299 RESID 19 (P): HA 4.428 4.428 4.261 0.167 RESID 19 (P): CA 63.280 63.280 63.151 0.129 RESID 20 (G): CA 45.150 45.150 45.442 -0.292 RESID 20 (G): H 8.415 8.415 8.536 -0.121 RESID 21 (A): HA 4.320 4.320 4.218 0.102 RESID 21 (A): CA 52.020 52.020 52.885 -0.865 RESID 21 (A): H 8.002 8.002 7.792 0.210 RESID 22 (E): HA 4.562 4.562 4.812 -0.250 RESID 22 (E): CA 54.320 54.320 52.144 2.176 RESID 22 (E): H 8.318 8.318 8.280 0.038 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.630 ----- 1.467 RESID 4 (F): ----- -0.248 ----- 0.311 ----- -0.409 RESID 5 (F): ----- 0.593 ----- 2.994 ----- 0.870 RESID 6 (K): ----- 0.290 ----- -0.453 ----- 0.510 RESID 7 (R): ----- -0.124 ----- -0.187 ----- 0.708 RESID 8 (Q): ----- -0.025 ----- -1.518 ----- 0.422 RESID 9 (Y): ----- -0.317 ----- 2.583 ----- -0.063 RESID 10 (K): ----- -0.254 ----- 4.998 ----- 0.382 RESID 11 (D): ----- -0.116 ----- -1.118 ----- 0.245 RESID 12 (M): ----- -0.263 ----- 0.293 ----- 0.597 RESID 16 (G): ----- ----- ----- -1.899 ----- 0.218 RESID 17 (G): ----- ----- ----- -0.733 ----- -0.299 RESID 19 (P): ----- 0.167 ----- 0.129 ----- ----- RESID 20 (G): ----- ----- ----- -0.292 ----- -0.121 RESID 21 (A): ----- 0.102 ----- -0.865 ----- 0.210 RESID 22 (E): ----- -0.250 ----- 2.176 ----- 0.038 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 21 Average Difference: -0.111 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.796 ppm Count: 17 Average Difference: -0.358 +/- 1.814 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 16 Average Difference: -0.326 +/- 0.467 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.054 0.232 RESID 2 (L): CA 57.140 57.140 56.947 0.193 RESID 2 (L): H 8.708 8.708 8.281 0.427 RESID 3 (G): CA 44.350 44.350 44.993 -0.643 RESID 3 (G): H 8.955 8.955 7.507 1.448 RESID 4 (F): HA 4.297 4.297 4.421 -0.124 RESID 4 (F): CA 60.130 60.130 60.294 -0.164 RESID 4 (F): H 7.852 7.852 8.234 -0.382 RESID 5 (F): HA 4.142 4.142 3.540 0.602 RESID 5 (F): CA 60.950 60.950 58.853 2.096 RESID 5 (F): H 7.629 7.629 6.801 0.828 RESID 6 (K): HA 4.047 4.047 3.784 0.263 RESID 6 (K): CA 58.350 58.350 58.331 0.019 RESID 6 (K): H 7.856 7.856 7.386 0.470 RESID 7 (R): HA 4.043 4.043 4.186 -0.143 RESID 7 (R): CA 58.570 58.570 58.057 0.513 RESID 7 (R): H 8.164 8.164 7.452 0.712 RESID 8 (Q): HA 4.138 4.138 4.223 -0.085 RESID 8 (Q): CA 57.090 57.090 58.363 -1.273 RESID 8 (Q): H 7.941 7.941 7.597 0.344 RESID 9 (Y): HA 4.148 4.148 4.368 -0.220 RESID 9 (Y): CA 60.920 60.920 59.012 1.908 RESID 9 (Y): H 8.148 8.148 8.277 -0.129 RESID 10 (K): HA 3.878 3.878 4.113 -0.235 RESID 10 (K): CA 63.720 63.720 58.426 5.294 RESID 10 (K): H 7.971 7.971 7.532 0.439 RESID 11 (D): HA 4.446 4.446 4.564 -0.118 RESID 11 (D): CA 55.090 55.090 56.787 -1.697 RESID 11 (D): H 8.133 8.133 7.701 0.432 RESID 12 (M): HA 4.256 4.256 4.324 -0.068 RESID 12 (M): CA 57.390 57.390 56.796 0.594 RESID 12 (M): H 7.980 7.980 7.399 0.581 RESID 16 (G): CA 44.490 44.490 46.428 -1.938 RESID 16 (G): H 8.375 8.375 8.226 0.149 RESID 17 (G): CA 44.300 44.300 45.031 -0.731 RESID 17 (G): H 8.046 8.046 8.332 -0.286 RESID 19 (P): HA 4.428 4.428 4.259 0.169 RESID 19 (P): CA 63.280 63.280 63.168 0.112 RESID 20 (G): CA 45.150 45.150 45.465 -0.315 RESID 20 (G): H 8.415 8.415 8.515 -0.100 RESID 21 (A): HA 4.320 4.320 4.206 0.114 RESID 21 (A): CA 52.020 52.020 52.598 -0.578 RESID 21 (A): H 8.002 8.002 7.919 0.083 RESID 22 (E): HA 4.562 4.562 4.702 -0.140 RESID 22 (E): CA 54.320 54.320 52.252 2.068 RESID 22 (E): H 8.318 8.318 8.180 0.138 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.643 ----- 1.448 RESID 4 (F): ----- -0.124 ----- -0.164 ----- -0.382 RESID 5 (F): ----- 0.602 ----- 2.096 ----- 0.828 RESID 6 (K): ----- 0.263 ----- 0.019 ----- 0.470 RESID 7 (R): ----- -0.143 ----- 0.513 ----- 0.712 RESID 8 (Q): ----- -0.085 ----- -1.273 ----- 0.344 RESID 9 (Y): ----- -0.220 ----- 1.908 ----- -0.129 RESID 10 (K): ----- -0.235 ----- 5.294 ----- 0.439 RESID 11 (D): ----- -0.118 ----- -1.697 ----- 0.432 RESID 12 (M): ----- -0.068 ----- 0.594 ----- 0.581 RESID 16 (G): ----- ----- ----- -1.938 ----- 0.149 RESID 17 (G): ----- ----- ----- -0.731 ----- -0.286 RESID 19 (P): ----- 0.169 ----- 0.112 ----- ----- RESID 20 (G): ----- ----- ----- -0.315 ----- -0.100 RESID 21 (A): ----- 0.114 ----- -0.578 ----- 0.083 RESID 22 (E): ----- -0.140 ----- 2.068 ----- 0.138 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 21 Average Difference: -0.131 +/- 0.248 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: 1.726 ppm Count: 17 Average Difference: -0.321 +/- 1.749 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 16 Average Difference: -0.322 +/- 0.460 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.047 0.239 RESID 2 (L): CA 57.140 57.140 56.938 0.202 RESID 2 (L): H 8.708 8.708 8.279 0.429 RESID 3 (G): CA 44.350 44.350 44.986 -0.636 RESID 3 (G): H 8.955 8.955 7.514 1.441 RESID 4 (F): HA 4.297 4.297 4.405 -0.108 RESID 4 (F): CA 60.130 60.130 60.378 -0.248 RESID 4 (F): H 7.852 7.852 8.224 -0.372 RESID 5 (F): HA 4.142 4.142 3.529 0.613 RESID 5 (F): CA 60.950 60.950 58.840 2.110 RESID 5 (F): H 7.629 7.629 6.794 0.835 RESID 6 (K): HA 4.047 4.047 3.758 0.289 RESID 6 (K): CA 58.350 58.350 58.365 -0.015 RESID 6 (K): H 7.856 7.856 7.307 0.549 RESID 7 (R): HA 4.043 4.043 4.167 -0.124 RESID 7 (R): CA 58.570 58.570 58.615 -0.045 RESID 7 (R): H 8.164 8.164 7.447 0.717 RESID 8 (Q): HA 4.138 4.138 4.185 -0.047 RESID 8 (Q): CA 57.090 57.090 58.667 -1.577 RESID 8 (Q): H 7.941 7.941 7.651 0.290 RESID 9 (Y): HA 4.148 4.148 4.466 -0.318 RESID 9 (Y): CA 60.920 60.920 58.039 2.881 RESID 9 (Y): H 8.148 8.148 8.270 -0.122 RESID 10 (K): HA 3.878 3.878 4.136 -0.258 RESID 10 (K): CA 63.720 63.720 58.572 5.147 RESID 10 (K): H 7.971 7.971 7.622 0.349 RESID 11 (D): HA 4.446 4.446 4.540 -0.094 RESID 11 (D): CA 55.090 55.090 56.471 -1.381 RESID 11 (D): H 8.133 8.133 7.824 0.309 RESID 12 (M): HA 4.256 4.256 4.516 -0.260 RESID 12 (M): CA 57.390 57.390 57.004 0.386 RESID 12 (M): H 7.980 7.980 7.374 0.606 RESID 16 (G): CA 44.490 44.490 46.516 -2.026 RESID 16 (G): H 8.375 8.375 8.277 0.098 RESID 17 (G): CA 44.300 44.300 45.034 -0.734 RESID 17 (G): H 8.046 8.046 8.325 -0.279 RESID 19 (P): HA 4.428 4.428 4.255 0.173 RESID 19 (P): CA 63.280 63.280 63.012 0.268 RESID 20 (G): CA 45.150 45.150 45.473 -0.323 RESID 20 (G): H 8.415 8.415 8.517 -0.102 RESID 21 (A): HA 4.320 4.320 4.231 0.089 RESID 21 (A): CA 52.020 52.020 52.817 -0.797 RESID 21 (A): H 8.002 8.002 7.891 0.111 RESID 22 (E): HA 4.562 4.562 4.730 -0.168 RESID 22 (E): CA 54.320 54.320 52.314 2.006 RESID 22 (E): H 8.318 8.318 8.202 0.116 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.636 ----- 1.441 RESID 4 (F): ----- -0.108 ----- -0.248 ----- -0.372 RESID 5 (F): ----- 0.613 ----- 2.110 ----- 0.835 RESID 6 (K): ----- 0.289 ----- -0.015 ----- 0.549 RESID 7 (R): ----- -0.124 ----- -0.045 ----- 0.717 RESID 8 (Q): ----- -0.047 ----- -1.577 ----- 0.290 RESID 9 (Y): ----- -0.318 ----- 2.881 ----- -0.122 RESID 10 (K): ----- -0.258 ----- 5.147 ----- 0.349 RESID 11 (D): ----- -0.094 ----- -1.381 ----- 0.309 RESID 12 (M): ----- -0.260 ----- 0.386 ----- 0.606 RESID 16 (G): ----- ----- ----- -2.026 ----- 0.098 RESID 17 (G): ----- ----- ----- -0.734 ----- -0.279 RESID 19 (P): ----- 0.173 ----- 0.268 ----- ----- RESID 20 (G): ----- ----- ----- -0.323 ----- -0.102 RESID 21 (A): ----- 0.089 ----- -0.797 ----- 0.111 RESID 22 (E): ----- -0.168 ----- 2.006 ----- 0.116 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 21 Average Difference: -0.120 +/- 0.267 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: 1.779 ppm Count: 17 Average Difference: -0.307 +/- 1.806 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 16 Average Difference: -0.311 +/- 0.460 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.003 0.283 RESID 2 (L): CA 57.140 57.140 57.118 0.022 RESID 2 (L): H 8.708 8.708 8.299 0.409 RESID 3 (G): CA 44.350 44.350 44.965 -0.615 RESID 3 (G): H 8.955 8.955 7.531 1.424 RESID 4 (F): HA 4.297 4.297 4.554 -0.257 RESID 4 (F): CA 60.130 60.130 59.688 0.442 RESID 4 (F): H 7.852 7.852 8.267 -0.415 RESID 5 (F): HA 4.142 4.142 3.385 0.757 RESID 5 (F): CA 60.950 60.950 58.620 2.330 RESID 5 (F): H 7.629 7.629 6.796 0.833 RESID 6 (K): HA 4.047 4.047 3.786 0.261 RESID 6 (K): CA 58.350 58.350 58.274 0.076 RESID 6 (K): H 7.856 7.856 7.458 0.398 RESID 7 (R): HA 4.043 4.043 4.225 -0.182 RESID 7 (R): CA 58.570 58.570 58.212 0.359 RESID 7 (R): H 8.164 8.164 7.290 0.874 RESID 8 (Q): HA 4.138 4.138 4.253 -0.115 RESID 8 (Q): CA 57.090 57.090 58.187 -1.097 RESID 8 (Q): H 7.941 7.941 7.528 0.413 RESID 9 (Y): HA 4.148 4.148 4.483 -0.335 RESID 9 (Y): CA 60.920 60.920 57.633 3.287 RESID 9 (Y): H 8.148 8.148 8.243 -0.095 RESID 10 (K): HA 3.878 3.878 4.208 -0.330 RESID 10 (K): CA 63.720 63.720 58.357 5.363 RESID 10 (K): H 7.971 7.971 7.639 0.332 RESID 11 (D): HA 4.446 4.446 4.535 -0.089 RESID 11 (D): CA 55.090 55.090 56.438 -1.347 RESID 11 (D): H 8.133 8.133 7.839 0.294 RESID 12 (M): HA 4.256 4.256 4.478 -0.222 RESID 12 (M): CA 57.390 57.390 57.622 -0.232 RESID 12 (M): H 7.980 7.980 7.367 0.613 RESID 16 (G): CA 44.490 44.490 46.482 -1.992 RESID 16 (G): H 8.375 8.375 8.255 0.120 RESID 17 (G): CA 44.300 44.300 45.037 -0.737 RESID 17 (G): H 8.046 8.046 8.432 -0.386 RESID 19 (P): HA 4.428 4.428 4.225 0.203 RESID 19 (P): CA 63.280 63.280 63.038 0.242 RESID 20 (G): CA 45.150 45.150 45.477 -0.327 RESID 20 (G): H 8.415 8.415 8.532 -0.117 RESID 21 (A): HA 4.320 4.320 4.239 0.081 RESID 21 (A): CA 52.020 52.020 52.617 -0.597 RESID 21 (A): H 8.002 8.002 8.087 -0.085 RESID 22 (E): HA 4.562 4.562 4.802 -0.240 RESID 22 (E): CA 54.320 54.320 52.418 1.902 RESID 22 (E): H 8.318 8.318 8.415 -0.097 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.615 ----- 1.424 RESID 4 (F): ----- -0.257 ----- 0.442 ----- -0.415 RESID 5 (F): ----- 0.757 ----- 2.330 ----- 0.833 RESID 6 (K): ----- 0.261 ----- 0.076 ----- 0.398 RESID 7 (R): ----- -0.182 ----- 0.359 ----- 0.874 RESID 8 (Q): ----- -0.115 ----- -1.097 ----- 0.413 RESID 9 (Y): ----- -0.335 ----- 3.287 ----- -0.095 RESID 10 (K): ----- -0.330 ----- 5.363 ----- 0.332 RESID 11 (D): ----- -0.089 ----- -1.347 ----- 0.294 RESID 12 (M): ----- -0.222 ----- -0.232 ----- 0.613 RESID 16 (G): ----- ----- ----- -1.992 ----- 0.120 RESID 17 (G): ----- ----- ----- -0.737 ----- -0.386 RESID 19 (P): ----- 0.203 ----- 0.242 ----- ----- RESID 20 (G): ----- ----- ----- -0.327 ----- -0.117 RESID 21 (A): ----- 0.081 ----- -0.597 ----- -0.085 RESID 22 (E): ----- -0.240 ----- 1.902 ----- -0.097 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 21 Average Difference: -0.114 +/- 0.304 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: 1.838 ppm Count: 17 Average Difference: -0.416 +/- 1.845 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 16 Average Difference: -0.282 +/- 0.494 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.080 0.206 RESID 2 (L): CA 57.140 57.140 56.967 0.173 RESID 2 (L): H 8.708 8.708 8.292 0.416 RESID 3 (G): CA 44.350 44.350 44.974 -0.624 RESID 3 (G): H 8.955 8.955 7.530 1.425 RESID 4 (F): HA 4.297 4.297 4.533 -0.236 RESID 4 (F): CA 60.130 60.130 59.856 0.274 RESID 4 (F): H 7.852 7.852 8.309 -0.457 RESID 5 (F): HA 4.142 4.142 3.421 0.721 RESID 5 (F): CA 60.950 60.950 57.984 2.966 RESID 5 (F): H 7.629 7.629 6.760 0.869 RESID 6 (K): HA 4.047 4.047 3.732 0.315 RESID 6 (K): CA 58.350 58.350 58.745 -0.395 RESID 6 (K): H 7.856 7.856 7.315 0.541 RESID 7 (R): HA 4.043 4.043 4.166 -0.123 RESID 7 (R): CA 58.570 58.570 58.660 -0.090 RESID 7 (R): H 8.164 8.164 7.430 0.734 RESID 8 (Q): HA 4.138 4.138 4.183 -0.045 RESID 8 (Q): CA 57.090 57.090 58.782 -1.692 RESID 8 (Q): H 7.941 7.941 7.590 0.351 RESID 9 (Y): HA 4.148 4.148 4.408 -0.260 RESID 9 (Y): CA 60.920 60.920 58.230 2.690 RESID 9 (Y): H 8.148 8.148 8.289 -0.141 RESID 10 (K): HA 3.878 3.878 4.124 -0.246 RESID 10 (K): CA 63.720 63.720 58.516 5.204 RESID 10 (K): H 7.971 7.971 7.551 0.420 RESID 11 (D): HA 4.446 4.446 4.562 -0.116 RESID 11 (D): CA 55.090 55.090 56.755 -1.665 RESID 11 (D): H 8.133 8.133 7.794 0.339 RESID 12 (M): HA 4.256 4.256 4.283 -0.027 RESID 12 (M): CA 57.390 57.390 57.160 0.230 RESID 12 (M): H 7.980 7.980 7.400 0.580 RESID 16 (G): CA 44.490 44.490 46.432 -1.942 RESID 16 (G): H 8.375 8.375 8.386 -0.011 RESID 17 (G): CA 44.300 44.300 45.058 -0.758 RESID 17 (G): H 8.046 8.046 8.370 -0.324 RESID 19 (P): HA 4.428 4.428 4.261 0.167 RESID 19 (P): CA 63.280 63.280 63.172 0.108 RESID 20 (G): CA 45.150 45.150 45.443 -0.293 RESID 20 (G): H 8.415 8.415 8.517 -0.102 RESID 21 (A): HA 4.320 4.320 4.241 0.079 RESID 21 (A): CA 52.020 52.020 52.708 -0.688 RESID 21 (A): H 8.002 8.002 8.016 -0.014 RESID 22 (E): HA 4.562 4.562 4.699 -0.137 RESID 22 (E): CA 54.320 54.320 52.390 1.930 RESID 22 (E): H 8.318 8.318 8.209 0.109 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.624 ----- 1.425 RESID 4 (F): ----- -0.236 ----- 0.274 ----- -0.457 RESID 5 (F): ----- 0.721 ----- 2.966 ----- 0.869 RESID 6 (K): ----- 0.315 ----- -0.395 ----- 0.541 RESID 7 (R): ----- -0.123 ----- -0.090 ----- 0.734 RESID 8 (Q): ----- -0.045 ----- -1.692 ----- 0.351 RESID 9 (Y): ----- -0.260 ----- 2.690 ----- -0.141 RESID 10 (K): ----- -0.246 ----- 5.204 ----- 0.420 RESID 11 (D): ----- -0.116 ----- -1.665 ----- 0.339 RESID 12 (M): ----- -0.027 ----- 0.230 ----- 0.580 RESID 16 (G): ----- ----- ----- -1.942 ----- -0.011 RESID 17 (G): ----- ----- ----- -0.758 ----- -0.324 RESID 19 (P): ----- 0.167 ----- 0.108 ----- ----- RESID 20 (G): ----- ----- ----- -0.293 ----- -0.102 RESID 21 (A): ----- 0.079 ----- -0.688 ----- -0.014 RESID 22 (E): ----- -0.137 ----- 1.930 ----- 0.109 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 21 Average Difference: -0.135 +/- 0.268 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: 1.849 ppm Count: 17 Average Difference: -0.319 +/- 1.877 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 16 Average Difference: -0.296 +/- 0.483 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.018 0.268 RESID 2 (L): CA 57.140 57.140 56.835 0.305 RESID 2 (L): H 8.708 8.708 8.258 0.450 RESID 3 (G): CA 44.350 44.350 44.983 -0.633 RESID 3 (G): H 8.955 8.955 7.500 1.455 RESID 4 (F): HA 4.297 4.297 4.541 -0.244 RESID 4 (F): CA 60.130 60.130 59.876 0.254 RESID 4 (F): H 7.852 7.852 8.264 -0.412 RESID 5 (F): HA 4.142 4.142 3.499 0.643 RESID 5 (F): CA 60.950 60.950 58.728 2.222 RESID 5 (F): H 7.629 7.629 6.811 0.818 RESID 6 (K): HA 4.047 4.047 3.725 0.322 RESID 6 (K): CA 58.350 58.350 59.186 -0.836 RESID 6 (K): H 7.856 7.856 7.474 0.382 RESID 7 (R): HA 4.043 4.043 4.140 -0.097 RESID 7 (R): CA 58.570 58.570 58.714 -0.144 RESID 7 (R): H 8.164 8.164 7.359 0.805 RESID 8 (Q): HA 4.138 4.138 4.237 -0.099 RESID 8 (Q): CA 57.090 57.090 58.350 -1.260 RESID 8 (Q): H 7.941 7.941 7.617 0.324 RESID 9 (Y): HA 4.148 4.148 4.389 -0.241 RESID 9 (Y): CA 60.920 60.920 58.574 2.346 RESID 9 (Y): H 8.148 8.148 8.305 -0.157 RESID 10 (K): HA 3.878 3.878 4.137 -0.259 RESID 10 (K): CA 63.720 63.720 58.575 5.145 RESID 10 (K): H 7.971 7.971 7.614 0.357 RESID 11 (D): HA 4.446 4.446 4.518 -0.072 RESID 11 (D): CA 55.090 55.090 56.755 -1.665 RESID 11 (D): H 8.133 8.133 7.825 0.308 RESID 12 (M): HA 4.256 4.256 4.286 -0.030 RESID 12 (M): CA 57.390 57.390 57.385 0.005 RESID 12 (M): H 7.980 7.980 7.424 0.556 RESID 16 (G): CA 44.490 44.490 46.514 -2.024 RESID 16 (G): H 8.375 8.375 8.292 0.083 RESID 17 (G): CA 44.300 44.300 45.055 -0.755 RESID 17 (G): H 8.046 8.046 8.355 -0.309 RESID 19 (P): HA 4.428 4.428 4.199 0.229 RESID 19 (P): CA 63.280 63.280 63.031 0.249 RESID 20 (G): CA 45.150 45.150 45.464 -0.313 RESID 20 (G): H 8.415 8.415 8.538 -0.123 RESID 21 (A): HA 4.320 4.320 4.186 0.134 RESID 21 (A): CA 52.020 52.020 52.653 -0.633 RESID 21 (A): H 8.002 8.002 7.803 0.199 RESID 22 (E): HA 4.562 4.562 4.775 -0.213 RESID 22 (E): CA 54.320 54.320 52.459 1.861 RESID 22 (E): H 8.318 8.318 8.272 0.046 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.633 ----- 1.455 RESID 4 (F): ----- -0.244 ----- 0.254 ----- -0.412 RESID 5 (F): ----- 0.643 ----- 2.222 ----- 0.818 RESID 6 (K): ----- 0.322 ----- -0.836 ----- 0.382 RESID 7 (R): ----- -0.097 ----- -0.144 ----- 0.805 RESID 8 (Q): ----- -0.099 ----- -1.260 ----- 0.324 RESID 9 (Y): ----- -0.241 ----- 2.346 ----- -0.157 RESID 10 (K): ----- -0.259 ----- 5.145 ----- 0.357 RESID 11 (D): ----- -0.072 ----- -1.665 ----- 0.308 RESID 12 (M): ----- -0.030 ----- 0.005 ----- 0.556 RESID 16 (G): ----- ----- ----- -2.024 ----- 0.083 RESID 17 (G): ----- ----- ----- -0.755 ----- -0.309 RESID 19 (P): ----- 0.229 ----- 0.249 ----- ----- RESID 20 (G): ----- ----- ----- -0.313 ----- -0.123 RESID 21 (A): ----- 0.134 ----- -0.633 ----- 0.199 RESID 22 (E): ----- -0.213 ----- 1.861 ----- 0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 21 Average Difference: -0.134 +/- 0.265 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: 1.736 ppm Count: 17 Average Difference: -0.242 +/- 1.772 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 16 Average Difference: -0.299 +/- 0.472 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.022 0.264 RESID 2 (L): CA 57.140 57.140 56.836 0.304 RESID 2 (L): H 8.708 8.708 8.256 0.452 RESID 3 (G): CA 44.350 44.350 44.991 -0.641 RESID 3 (G): H 8.955 8.955 7.514 1.441 RESID 4 (F): HA 4.297 4.297 4.547 -0.250 RESID 4 (F): CA 60.130 60.130 59.835 0.295 RESID 4 (F): H 7.852 7.852 8.264 -0.412 RESID 5 (F): HA 4.142 4.142 3.538 0.604 RESID 5 (F): CA 60.950 60.950 58.754 2.196 RESID 5 (F): H 7.629 7.629 6.806 0.823 RESID 6 (K): HA 4.047 4.047 3.768 0.279 RESID 6 (K): CA 58.350 58.350 58.358 -0.008 RESID 6 (K): H 7.856 7.856 7.331 0.525 RESID 7 (R): HA 4.043 4.043 4.168 -0.125 RESID 7 (R): CA 58.570 58.570 58.661 -0.091 RESID 7 (R): H 8.164 8.164 7.409 0.755 RESID 8 (Q): HA 4.138 4.138 4.174 -0.036 RESID 8 (Q): CA 57.090 57.090 58.687 -1.597 RESID 8 (Q): H 7.941 7.941 7.524 0.417 RESID 9 (Y): HA 4.148 4.148 4.466 -0.319 RESID 9 (Y): CA 60.920 60.920 58.315 2.605 RESID 9 (Y): H 8.148 8.148 8.321 -0.173 RESID 10 (K): HA 3.878 3.878 4.149 -0.271 RESID 10 (K): CA 63.720 63.720 58.359 5.361 RESID 10 (K): H 7.971 7.971 7.603 0.368 RESID 11 (D): HA 4.446 4.446 4.534 -0.088 RESID 11 (D): CA 55.090 55.090 56.547 -1.457 RESID 11 (D): H 8.133 8.133 7.856 0.277 RESID 12 (M): HA 4.256 4.256 4.247 0.009 RESID 12 (M): CA 57.390 57.390 58.167 -0.777 RESID 12 (M): H 7.980 7.980 7.460 0.520 RESID 16 (G): CA 44.490 44.490 46.407 -1.917 RESID 16 (G): H 8.375 8.375 8.200 0.175 RESID 17 (G): CA 44.300 44.300 45.042 -0.742 RESID 17 (G): H 8.046 8.046 8.363 -0.317 RESID 19 (P): HA 4.428 4.428 4.261 0.167 RESID 19 (P): CA 63.280 63.280 63.154 0.126 RESID 20 (G): CA 45.150 45.150 45.449 -0.299 RESID 20 (G): H 8.415 8.415 8.535 -0.120 RESID 21 (A): HA 4.320 4.320 4.184 0.136 RESID 21 (A): CA 52.020 52.020 52.635 -0.615 RESID 21 (A): H 8.002 8.002 7.830 0.172 RESID 22 (E): HA 4.562 4.562 4.769 -0.207 RESID 22 (E): CA 54.320 54.320 52.012 2.308 RESID 22 (E): H 8.318 8.318 8.270 0.048 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.641 ----- 1.441 RESID 4 (F): ----- -0.250 ----- 0.295 ----- -0.412 RESID 5 (F): ----- 0.604 ----- 2.196 ----- 0.823 RESID 6 (K): ----- 0.279 ----- -0.008 ----- 0.525 RESID 7 (R): ----- -0.125 ----- -0.091 ----- 0.755 RESID 8 (Q): ----- -0.036 ----- -1.597 ----- 0.417 RESID 9 (Y): ----- -0.319 ----- 2.605 ----- -0.173 RESID 10 (K): ----- -0.271 ----- 5.361 ----- 0.368 RESID 11 (D): ----- -0.088 ----- -1.457 ----- 0.277 RESID 12 (M): ----- 0.009 ----- -0.777 ----- 0.520 RESID 16 (G): ----- ----- ----- -1.917 ----- 0.175 RESID 17 (G): ----- ----- ----- -0.742 ----- -0.317 RESID 19 (P): ----- 0.167 ----- 0.126 ----- ----- RESID 20 (G): ----- ----- ----- -0.299 ----- -0.120 RESID 21 (A): ----- 0.136 ----- -0.615 ----- 0.172 RESID 22 (E): ----- -0.207 ----- 2.308 ----- 0.048 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 21 Average Difference: -0.126 +/- 0.264 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: 1.819 ppm Count: 17 Average Difference: -0.297 +/- 1.850 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 16 Average Difference: -0.309 +/- 0.470 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.022 0.264 RESID 2 (L): CA 57.140 57.140 56.837 0.303 RESID 2 (L): H 8.708 8.708 8.256 0.452 RESID 3 (G): CA 44.350 44.350 44.990 -0.640 RESID 3 (G): H 8.955 8.955 7.512 1.443 RESID 4 (F): HA 4.297 4.297 4.547 -0.250 RESID 4 (F): CA 60.130 60.130 59.836 0.294 RESID 4 (F): H 7.852 7.852 8.264 -0.412 RESID 5 (F): HA 4.142 4.142 3.537 0.605 RESID 5 (F): CA 60.950 60.950 58.774 2.176 RESID 5 (F): H 7.629 7.629 6.805 0.824 RESID 6 (K): HA 4.047 4.047 3.754 0.293 RESID 6 (K): CA 58.350 58.350 58.355 -0.005 RESID 6 (K): H 7.856 7.856 7.349 0.507 RESID 7 (R): HA 4.043 4.043 4.106 -0.063 RESID 7 (R): CA 58.570 58.570 58.817 -0.247 RESID 7 (R): H 8.164 8.164 7.492 0.672 RESID 8 (Q): HA 4.138 4.138 4.177 -0.039 RESID 8 (Q): CA 57.090 57.090 58.611 -1.521 RESID 8 (Q): H 7.941 7.941 7.580 0.361 RESID 9 (Y): HA 4.148 4.148 4.476 -0.328 RESID 9 (Y): CA 60.920 60.920 57.988 2.932 RESID 9 (Y): H 8.148 8.148 8.249 -0.101 RESID 10 (K): HA 3.878 3.878 4.145 -0.267 RESID 10 (K): CA 63.720 63.720 58.747 4.973 RESID 10 (K): H 7.971 7.971 7.613 0.358 RESID 11 (D): HA 4.446 4.446 4.588 -0.142 RESID 11 (D): CA 55.090 55.090 56.588 -1.498 RESID 11 (D): H 8.133 8.133 7.894 0.239 RESID 12 (M): HA 4.256 4.256 4.469 -0.213 RESID 12 (M): CA 57.390 57.390 57.738 -0.348 RESID 12 (M): H 7.980 7.980 7.337 0.643 RESID 16 (G): CA 44.490 44.490 46.428 -1.938 RESID 16 (G): H 8.375 8.375 8.365 0.010 RESID 17 (G): CA 44.300 44.300 45.055 -0.755 RESID 17 (G): H 8.046 8.046 8.416 -0.370 RESID 19 (P): HA 4.428 4.428 4.261 0.167 RESID 19 (P): CA 63.280 63.280 63.147 0.133 RESID 20 (G): CA 45.150 45.150 45.467 -0.316 RESID 20 (G): H 8.415 8.415 8.524 -0.109 RESID 21 (A): HA 4.320 4.320 4.228 0.092 RESID 21 (A): CA 52.020 52.020 52.620 -0.600 RESID 21 (A): H 8.002 8.002 8.028 -0.026 RESID 22 (E): HA 4.562 4.562 4.802 -0.240 RESID 22 (E): CA 54.320 54.320 52.334 1.986 RESID 22 (E): H 8.318 8.318 8.432 -0.114 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.640 ----- 1.443 RESID 4 (F): ----- -0.250 ----- 0.294 ----- -0.412 RESID 5 (F): ----- 0.605 ----- 2.176 ----- 0.824 RESID 6 (K): ----- 0.293 ----- -0.005 ----- 0.507 RESID 7 (R): ----- -0.063 ----- -0.247 ----- 0.672 RESID 8 (Q): ----- -0.039 ----- -1.521 ----- 0.361 RESID 9 (Y): ----- -0.328 ----- 2.932 ----- -0.101 RESID 10 (K): ----- -0.267 ----- 4.973 ----- 0.358 RESID 11 (D): ----- -0.142 ----- -1.498 ----- 0.239 RESID 12 (M): ----- -0.213 ----- -0.348 ----- 0.643 RESID 16 (G): ----- ----- ----- -1.938 ----- 0.010 RESID 17 (G): ----- ----- ----- -0.755 ----- -0.370 RESID 19 (P): ----- 0.167 ----- 0.133 ----- ----- RESID 20 (G): ----- ----- ----- -0.316 ----- -0.109 RESID 21 (A): ----- 0.092 ----- -0.600 ----- -0.026 RESID 22 (E): ----- -0.240 ----- 1.986 ----- -0.114 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 21 Average Difference: -0.121 +/- 0.280 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: 1.751 ppm Count: 17 Average Difference: -0.290 +/- 1.780 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 16 Average Difference: -0.274 +/- 0.486 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.048 0.238 RESID 2 (L): CA 57.140 57.140 56.938 0.202 RESID 2 (L): H 8.708 8.708 8.280 0.428 RESID 3 (G): CA 44.350 44.350 44.980 -0.630 RESID 3 (G): H 8.955 8.955 7.512 1.443 RESID 4 (F): HA 4.297 4.297 4.540 -0.243 RESID 4 (F): CA 60.130 60.130 59.874 0.256 RESID 4 (F): H 7.852 7.852 8.292 -0.440 RESID 5 (F): HA 4.142 4.142 3.504 0.638 RESID 5 (F): CA 60.950 60.950 58.696 2.254 RESID 5 (F): H 7.629 7.629 6.804 0.825 RESID 6 (K): HA 4.047 4.047 3.734 0.313 RESID 6 (K): CA 58.350 58.350 58.758 -0.408 RESID 6 (K): H 7.856 7.856 7.298 0.558 RESID 7 (R): HA 4.043 4.043 4.159 -0.116 RESID 7 (R): CA 58.570 58.570 58.092 0.478 RESID 7 (R): H 8.164 8.164 7.380 0.784 RESID 8 (Q): HA 4.138 4.138 4.194 -0.056 RESID 8 (Q): CA 57.090 57.090 58.588 -1.498 RESID 8 (Q): H 7.941 7.941 7.556 0.385 RESID 9 (Y): HA 4.148 4.148 4.351 -0.203 RESID 9 (Y): CA 60.920 60.920 59.075 1.845 RESID 9 (Y): H 8.148 8.148 8.415 -0.267 RESID 10 (K): HA 3.878 3.878 4.094 -0.216 RESID 10 (K): CA 63.720 63.720 58.888 4.832 RESID 10 (K): H 7.971 7.971 7.625 0.346 RESID 11 (D): HA 4.446 4.446 4.486 -0.040 RESID 11 (D): CA 55.090 55.090 57.367 -2.277 RESID 11 (D): H 8.133 8.133 7.847 0.286 RESID 12 (M): HA 4.256 4.256 4.305 -0.049 RESID 12 (M): CA 57.390 57.390 57.198 0.192 RESID 12 (M): H 7.980 7.980 7.436 0.544 RESID 16 (G): CA 44.490 44.490 46.389 -1.899 RESID 16 (G): H 8.375 8.375 8.180 0.195 RESID 17 (G): CA 44.300 44.300 45.054 -0.754 RESID 17 (G): H 8.046 8.046 8.336 -0.290 RESID 19 (P): HA 4.428 4.428 4.260 0.168 RESID 19 (P): CA 63.280 63.280 63.154 0.126 RESID 20 (G): CA 45.150 45.150 45.438 -0.288 RESID 20 (G): H 8.415 8.415 8.534 -0.119 RESID 21 (A): HA 4.320 4.320 4.233 0.087 RESID 21 (A): CA 52.020 52.020 52.846 -0.827 RESID 21 (A): H 8.002 8.002 7.881 0.121 RESID 22 (E): HA 4.562 4.562 4.774 -0.212 RESID 22 (E): CA 54.320 54.320 52.418 1.902 RESID 22 (E): H 8.318 8.318 8.245 0.073 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.630 ----- 1.443 RESID 4 (F): ----- -0.243 ----- 0.256 ----- -0.440 RESID 5 (F): ----- 0.638 ----- 2.254 ----- 0.825 RESID 6 (K): ----- 0.313 ----- -0.408 ----- 0.558 RESID 7 (R): ----- -0.116 ----- 0.478 ----- 0.784 RESID 8 (Q): ----- -0.056 ----- -1.498 ----- 0.385 RESID 9 (Y): ----- -0.203 ----- 1.845 ----- -0.267 RESID 10 (K): ----- -0.216 ----- 4.832 ----- 0.346 RESID 11 (D): ----- -0.040 ----- -2.277 ----- 0.286 RESID 12 (M): ----- -0.049 ----- 0.192 ----- 0.544 RESID 16 (G): ----- ----- ----- -1.899 ----- 0.195 RESID 17 (G): ----- ----- ----- -0.754 ----- -0.290 RESID 19 (P): ----- 0.168 ----- 0.126 ----- ----- RESID 20 (G): ----- ----- ----- -0.288 ----- -0.119 RESID 21 (A): ----- 0.087 ----- -0.827 ----- 0.121 RESID 22 (E): ----- -0.212 ----- 1.902 ----- 0.073 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 21 Average Difference: -0.133 +/- 0.255 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: 1.694 ppm Count: 17 Average Difference: -0.206 +/- 1.733 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 16 Average Difference: -0.304 +/- 0.480 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.020 0.266 RESID 2 (L): CA 57.140 57.140 56.834 0.306 RESID 2 (L): H 8.708 8.708 8.256 0.452 RESID 3 (G): CA 44.350 44.350 44.988 -0.638 RESID 3 (G): H 8.955 8.955 7.512 1.443 RESID 4 (F): HA 4.297 4.297 4.418 -0.121 RESID 4 (F): CA 60.130 60.130 60.121 0.009 RESID 4 (F): H 7.852 7.852 8.195 -0.343 RESID 5 (F): HA 4.142 4.142 3.528 0.614 RESID 5 (F): CA 60.950 60.950 58.775 2.175 RESID 5 (F): H 7.629 7.629 6.802 0.827 RESID 6 (K): HA 4.047 4.047 3.797 0.250 RESID 6 (K): CA 58.350 58.350 58.348 0.002 RESID 6 (K): H 7.856 7.856 7.296 0.560 RESID 7 (R): HA 4.043 4.043 4.215 -0.172 RESID 7 (R): CA 58.570 58.570 58.027 0.543 RESID 7 (R): H 8.164 8.164 7.454 0.710 RESID 8 (Q): HA 4.138 4.138 4.189 -0.051 RESID 8 (Q): CA 57.090 57.090 58.857 -1.767 RESID 8 (Q): H 7.941 7.941 7.575 0.366 RESID 9 (Y): HA 4.148 4.148 4.516 -0.368 RESID 9 (Y): CA 60.920 60.920 57.689 3.231 RESID 9 (Y): H 8.148 8.148 8.241 -0.093 RESID 10 (K): HA 3.878 3.878 4.157 -0.279 RESID 10 (K): CA 63.720 63.720 58.548 5.172 RESID 10 (K): H 7.971 7.971 7.637 0.334 RESID 11 (D): HA 4.446 4.446 4.582 -0.136 RESID 11 (D): CA 55.090 55.090 56.463 -1.373 RESID 11 (D): H 8.133 8.133 7.826 0.307 RESID 12 (M): HA 4.256 4.256 4.500 -0.244 RESID 12 (M): CA 57.390 57.390 57.343 0.047 RESID 12 (M): H 7.980 7.980 7.479 0.501 RESID 16 (G): CA 44.490 44.490 46.647 -2.157 RESID 16 (G): H 8.375 8.375 8.376 -0.001 RESID 17 (G): CA 44.300 44.300 45.032 -0.732 RESID 17 (G): H 8.046 8.046 8.441 -0.396 RESID 19 (P): HA 4.428 4.428 4.255 0.173 RESID 19 (P): CA 63.280 63.280 63.152 0.128 RESID 20 (G): CA 45.150 45.150 45.454 -0.304 RESID 20 (G): H 8.415 8.415 8.539 -0.124 RESID 21 (A): HA 4.320 4.320 4.228 0.092 RESID 21 (A): CA 52.020 52.020 52.571 -0.551 RESID 21 (A): H 8.002 8.002 7.946 0.056 RESID 22 (E): HA 4.562 4.562 4.824 -0.262 RESID 22 (E): CA 54.320 54.320 52.663 1.657 RESID 22 (E): H 8.318 8.318 8.431 -0.113 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.638 ----- 1.443 RESID 4 (F): ----- -0.121 ----- 0.009 ----- -0.343 RESID 5 (F): ----- 0.614 ----- 2.175 ----- 0.827 RESID 6 (K): ----- 0.250 ----- 0.002 ----- 0.560 RESID 7 (R): ----- -0.172 ----- 0.543 ----- 0.710 RESID 8 (Q): ----- -0.051 ----- -1.767 ----- 0.366 RESID 9 (Y): ----- -0.368 ----- 3.231 ----- -0.093 RESID 10 (K): ----- -0.279 ----- 5.172 ----- 0.334 RESID 11 (D): ----- -0.136 ----- -1.373 ----- 0.307 RESID 12 (M): ----- -0.244 ----- 0.047 ----- 0.501 RESID 16 (G): ----- ----- ----- -2.157 ----- -0.001 RESID 17 (G): ----- ----- ----- -0.732 ----- -0.396 RESID 19 (P): ----- 0.173 ----- 0.128 ----- ----- RESID 20 (G): ----- ----- ----- -0.304 ----- -0.124 RESID 21 (A): ----- 0.092 ----- -0.551 ----- 0.056 RESID 22 (E): ----- -0.262 ----- 1.657 ----- -0.113 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 21 Average Difference: -0.117 +/- 0.286 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: 1.816 ppm Count: 17 Average Difference: -0.338 +/- 1.839 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 16 Average Difference: -0.280 +/- 0.479 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.018 0.268 RESID 2 (L): CA 57.140 57.140 56.832 0.308 RESID 2 (L): H 8.708 8.708 8.257 0.451 RESID 3 (G): CA 44.350 44.350 44.985 -0.635 RESID 3 (G): H 8.955 8.955 7.500 1.455 RESID 4 (F): HA 4.297 4.297 4.541 -0.244 RESID 4 (F): CA 60.130 60.130 59.871 0.259 RESID 4 (F): H 7.852 7.852 8.261 -0.409 RESID 5 (F): HA 4.142 4.142 3.501 0.641 RESID 5 (F): CA 60.950 60.950 58.684 2.266 RESID 5 (F): H 7.629 7.629 6.807 0.822 RESID 6 (K): HA 4.047 4.047 3.776 0.271 RESID 6 (K): CA 58.350 58.350 58.792 -0.442 RESID 6 (K): H 7.856 7.856 7.387 0.469 RESID 7 (R): HA 4.043 4.043 4.180 -0.137 RESID 7 (R): CA 58.570 58.570 58.363 0.207 RESID 7 (R): H 8.164 8.164 7.504 0.660 RESID 8 (Q): HA 4.138 4.138 4.186 -0.048 RESID 8 (Q): CA 57.090 57.090 58.756 -1.666 RESID 8 (Q): H 7.941 7.941 7.544 0.397 RESID 9 (Y): HA 4.148 4.148 4.479 -0.331 RESID 9 (Y): CA 60.920 60.920 57.858 3.062 RESID 9 (Y): H 8.148 8.148 8.232 -0.083 RESID 10 (K): HA 3.878 3.878 4.130 -0.252 RESID 10 (K): CA 63.720 63.720 58.764 4.957 RESID 10 (K): H 7.971 7.971 7.618 0.353 RESID 11 (D): HA 4.446 4.446 4.569 -0.123 RESID 11 (D): CA 55.090 55.090 56.752 -1.662 RESID 11 (D): H 8.133 8.133 7.877 0.256 RESID 12 (M): HA 4.256 4.256 4.472 -0.216 RESID 12 (M): CA 57.390 57.390 57.711 -0.321 RESID 12 (M): H 7.980 7.980 7.364 0.616 RESID 16 (G): CA 44.490 44.490 46.555 -2.065 RESID 16 (G): H 8.375 8.375 8.305 0.070 RESID 17 (G): CA 44.300 44.300 45.046 -0.746 RESID 17 (G): H 8.046 8.046 8.421 -0.375 RESID 19 (P): HA 4.428 4.428 4.255 0.173 RESID 19 (P): CA 63.280 63.280 63.154 0.126 RESID 20 (G): CA 45.150 45.150 45.492 -0.342 RESID 20 (G): H 8.415 8.415 8.533 -0.118 RESID 21 (A): HA 4.320 4.320 4.246 0.074 RESID 21 (A): CA 52.020 52.020 52.730 -0.710 RESID 21 (A): H 8.002 8.002 8.081 -0.079 RESID 22 (E): HA 4.562 4.562 4.801 -0.239 RESID 22 (E): CA 54.320 54.320 52.474 1.846 RESID 22 (E): H 8.318 8.318 8.405 -0.087 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.635 ----- 1.455 RESID 4 (F): ----- -0.244 ----- 0.259 ----- -0.409 RESID 5 (F): ----- 0.641 ----- 2.266 ----- 0.822 RESID 6 (K): ----- 0.271 ----- -0.442 ----- 0.469 RESID 7 (R): ----- -0.137 ----- 0.207 ----- 0.660 RESID 8 (Q): ----- -0.048 ----- -1.666 ----- 0.397 RESID 9 (Y): ----- -0.331 ----- 3.062 ----- -0.083 RESID 10 (K): ----- -0.252 ----- 4.957 ----- 0.353 RESID 11 (D): ----- -0.123 ----- -1.662 ----- 0.256 RESID 12 (M): ----- -0.216 ----- -0.321 ----- 0.616 RESID 16 (G): ----- ----- ----- -2.065 ----- 0.070 RESID 17 (G): ----- ----- ----- -0.746 ----- -0.375 RESID 19 (P): ----- 0.173 ----- 0.126 ----- ----- RESID 20 (G): ----- ----- ----- -0.342 ----- -0.118 RESID 21 (A): ----- 0.074 ----- -0.710 ----- -0.079 RESID 22 (E): ----- -0.239 ----- 1.846 ----- -0.087 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 21 Average Difference: -0.116 +/- 0.283 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: 1.789 ppm Count: 17 Average Difference: -0.262 +/- 1.824 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 16 Average Difference: -0.275 +/- 0.484 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.018 0.268 RESID 2 (L): CA 57.140 57.140 56.832 0.308 RESID 2 (L): H 8.708 8.708 8.257 0.451 RESID 3 (G): CA 44.350 44.350 44.981 -0.631 RESID 3 (G): H 8.955 8.955 7.508 1.447 RESID 4 (F): HA 4.297 4.297 4.543 -0.246 RESID 4 (F): CA 60.130 60.130 59.832 0.298 RESID 4 (F): H 7.852 7.852 8.260 -0.408 RESID 5 (F): HA 4.142 4.142 3.494 0.648 RESID 5 (F): CA 60.950 60.950 58.204 2.746 RESID 5 (F): H 7.629 7.629 6.743 0.886 RESID 6 (K): HA 4.047 4.047 3.755 0.292 RESID 6 (K): CA 58.350 58.350 58.805 -0.455 RESID 6 (K): H 7.856 7.856 7.336 0.520 RESID 7 (R): HA 4.043 4.043 4.168 -0.125 RESID 7 (R): CA 58.570 58.570 58.708 -0.138 RESID 7 (R): H 8.164 8.164 7.458 0.706 RESID 8 (Q): HA 4.138 4.138 4.195 -0.057 RESID 8 (Q): CA 57.090 57.090 58.690 -1.600 RESID 8 (Q): H 7.941 7.941 7.680 0.261 RESID 9 (Y): HA 4.148 4.148 4.388 -0.240 RESID 9 (Y): CA 60.920 60.920 58.514 2.406 RESID 9 (Y): H 8.148 8.148 8.287 -0.139 RESID 10 (K): HA 3.878 3.878 4.097 -0.219 RESID 10 (K): CA 63.720 63.720 58.743 4.977 RESID 10 (K): H 7.971 7.971 7.571 0.400 RESID 11 (D): HA 4.446 4.446 4.502 -0.056 RESID 11 (D): CA 55.090 55.090 56.666 -1.576 RESID 11 (D): H 8.133 8.133 7.829 0.304 RESID 12 (M): HA 4.256 4.256 4.465 -0.209 RESID 12 (M): CA 57.390 57.390 56.951 0.439 RESID 12 (M): H 7.980 7.980 7.374 0.606 RESID 16 (G): CA 44.490 44.490 46.501 -2.011 RESID 16 (G): H 8.375 8.375 8.349 0.026 RESID 17 (G): CA 44.300 44.300 45.033 -0.733 RESID 17 (G): H 8.046 8.046 8.339 -0.293 RESID 19 (P): HA 4.428 4.428 4.261 0.167 RESID 19 (P): CA 63.280 63.280 63.166 0.114 RESID 20 (G): CA 45.150 45.150 45.443 -0.293 RESID 20 (G): H 8.415 8.415 8.512 -0.097 RESID 21 (A): HA 4.320 4.320 4.191 0.129 RESID 21 (A): CA 52.020 52.020 52.603 -0.583 RESID 21 (A): H 8.002 8.002 7.884 0.118 RESID 22 (E): HA 4.562 4.562 4.711 -0.149 RESID 22 (E): CA 54.320 54.320 52.130 2.189 RESID 22 (E): H 8.318 8.318 8.222 0.096 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.631 ----- 1.447 RESID 4 (F): ----- -0.246 ----- 0.298 ----- -0.408 RESID 5 (F): ----- 0.648 ----- 2.746 ----- 0.886 RESID 6 (K): ----- 0.292 ----- -0.455 ----- 0.520 RESID 7 (R): ----- -0.125 ----- -0.138 ----- 0.706 RESID 8 (Q): ----- -0.057 ----- -1.600 ----- 0.261 RESID 9 (Y): ----- -0.240 ----- 2.406 ----- -0.139 RESID 10 (K): ----- -0.219 ----- 4.977 ----- 0.400 RESID 11 (D): ----- -0.056 ----- -1.576 ----- 0.304 RESID 12 (M): ----- -0.209 ----- 0.439 ----- 0.606 RESID 16 (G): ----- ----- ----- -2.011 ----- 0.026 RESID 17 (G): ----- ----- ----- -0.733 ----- -0.293 RESID 19 (P): ----- 0.167 ----- 0.114 ----- ----- RESID 20 (G): ----- ----- ----- -0.293 ----- -0.097 RESID 21 (A): ----- 0.129 ----- -0.583 ----- 0.118 RESID 22 (E): ----- -0.149 ----- 2.189 ----- 0.096 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 21 Average Difference: -0.129 +/- 0.266 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: 1.782 ppm Count: 17 Average Difference: -0.321 +/- 1.806 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 16 Average Difference: -0.305 +/- 0.473 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.018 0.268 RESID 2 (L): CA 57.140 57.140 56.828 0.312 RESID 2 (L): H 8.708 8.708 8.256 0.452 RESID 3 (G): CA 44.350 44.350 44.981 -0.631 RESID 3 (G): H 8.955 8.955 7.508 1.447 RESID 4 (F): HA 4.297 4.297 4.542 -0.245 RESID 4 (F): CA 60.130 60.130 59.835 0.295 RESID 4 (F): H 7.852 7.852 8.258 -0.406 RESID 5 (F): HA 4.142 4.142 3.498 0.644 RESID 5 (F): CA 60.950 60.950 58.676 2.274 RESID 5 (F): H 7.629 7.629 6.807 0.822 RESID 6 (K): HA 4.047 4.047 3.745 0.302 RESID 6 (K): CA 58.350 58.350 59.048 -0.698 RESID 6 (K): H 7.856 7.856 7.454 0.402 RESID 7 (R): HA 4.043 4.043 4.181 -0.138 RESID 7 (R): CA 58.570 58.570 57.752 0.818 RESID 7 (R): H 8.164 8.164 7.471 0.693 RESID 8 (Q): HA 4.138 4.138 4.201 -0.063 RESID 8 (Q): CA 57.090 57.090 58.780 -1.690 RESID 8 (Q): H 7.941 7.941 7.582 0.359 RESID 9 (Y): HA 4.148 4.148 4.410 -0.262 RESID 9 (Y): CA 60.920 60.920 58.523 2.397 RESID 9 (Y): H 8.148 8.148 8.332 -0.184 RESID 10 (K): HA 3.878 3.878 4.183 -0.305 RESID 10 (K): CA 63.720 63.720 58.640 5.080 RESID 10 (K): H 7.971 7.971 7.616 0.355 RESID 11 (D): HA 4.446 4.446 4.612 -0.166 RESID 11 (D): CA 55.090 55.090 56.650 -1.560 RESID 11 (D): H 8.133 8.133 7.850 0.283 RESID 12 (M): HA 4.256 4.256 4.264 -0.008 RESID 12 (M): CA 57.390 57.390 57.871 -0.481 RESID 12 (M): H 7.980 7.980 7.481 0.499 RESID 16 (G): CA 44.490 44.490 46.678 -2.188 RESID 16 (G): H 8.375 8.375 8.449 -0.074 RESID 17 (G): CA 44.300 44.300 45.030 -0.730 RESID 17 (G): H 8.046 8.046 8.443 -0.397 RESID 19 (P): HA 4.428 4.428 4.223 0.205 RESID 19 (P): CA 63.280 63.280 63.032 0.248 RESID 20 (G): CA 45.150 45.150 45.447 -0.297 RESID 20 (G): H 8.415 8.415 8.539 -0.124 RESID 21 (A): HA 4.320 4.320 4.255 0.065 RESID 21 (A): CA 52.020 52.020 52.686 -0.666 RESID 21 (A): H 8.002 8.002 8.035 -0.033 RESID 22 (E): HA 4.562 4.562 4.807 -0.245 RESID 22 (E): CA 54.320 54.320 52.457 1.863 RESID 22 (E): H 8.318 8.318 8.430 -0.112 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.631 ----- 1.447 RESID 4 (F): ----- -0.245 ----- 0.295 ----- -0.406 RESID 5 (F): ----- 0.644 ----- 2.274 ----- 0.822 RESID 6 (K): ----- 0.302 ----- -0.698 ----- 0.402 RESID 7 (R): ----- -0.138 ----- 0.818 ----- 0.693 RESID 8 (Q): ----- -0.063 ----- -1.690 ----- 0.359 RESID 9 (Y): ----- -0.262 ----- 2.397 ----- -0.184 RESID 10 (K): ----- -0.305 ----- 5.080 ----- 0.355 RESID 11 (D): ----- -0.166 ----- -1.560 ----- 0.283 RESID 12 (M): ----- -0.008 ----- -0.481 ----- 0.499 RESID 16 (G): ----- ----- ----- -2.188 ----- -0.074 RESID 17 (G): ----- ----- ----- -0.730 ----- -0.397 RESID 19 (P): ----- 0.205 ----- 0.248 ----- ----- RESID 20 (G): ----- ----- ----- -0.297 ----- -0.124 RESID 21 (A): ----- 0.065 ----- -0.666 ----- -0.033 RESID 22 (E): ----- -0.245 ----- 1.863 ----- -0.112 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 21 Average Difference: -0.132 +/- 0.280 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: 1.772 ppm Count: 17 Average Difference: -0.256 +/- 1.807 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 16 Average Difference: -0.249 +/- 0.490 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.006 0.280 RESID 2 (L): CA 57.140 57.140 56.853 0.287 RESID 2 (L): H 8.708 8.708 8.260 0.448 RESID 3 (G): CA 44.350 44.350 44.994 -0.644 RESID 3 (G): H 8.955 8.955 7.482 1.473 RESID 4 (F): HA 4.297 4.297 4.547 -0.250 RESID 4 (F): CA 60.130 60.130 59.859 0.271 RESID 4 (F): H 7.852 7.852 8.272 -0.420 RESID 5 (F): HA 4.142 4.142 3.536 0.606 RESID 5 (F): CA 60.950 60.950 58.741 2.209 RESID 5 (F): H 7.629 7.629 6.809 0.820 RESID 6 (K): HA 4.047 4.047 3.813 0.234 RESID 6 (K): CA 58.350 58.350 58.339 0.011 RESID 6 (K): H 7.856 7.856 7.388 0.468 RESID 7 (R): HA 4.043 4.043 4.232 -0.189 RESID 7 (R): CA 58.570 58.570 58.032 0.538 RESID 7 (R): H 8.164 8.164 7.467 0.697 RESID 8 (Q): HA 4.138 4.138 4.194 -0.056 RESID 8 (Q): CA 57.090 57.090 58.715 -1.625 RESID 8 (Q): H 7.941 7.941 7.530 0.411 RESID 9 (Y): HA 4.148 4.148 4.460 -0.312 RESID 9 (Y): CA 60.920 60.920 58.420 2.500 RESID 9 (Y): H 8.148 8.148 8.320 -0.172 RESID 10 (K): HA 3.878 3.878 4.138 -0.260 RESID 10 (K): CA 63.720 63.720 58.684 5.036 RESID 10 (K): H 7.971 7.971 7.669 0.302 RESID 11 (D): HA 4.446 4.446 4.543 -0.097 RESID 11 (D): CA 55.090 55.090 56.935 -1.845 RESID 11 (D): H 8.133 8.133 7.820 0.313 RESID 12 (M): HA 4.256 4.256 4.451 -0.195 RESID 12 (M): CA 57.390 57.390 57.975 -0.585 RESID 12 (M): H 7.980 7.980 7.499 0.481 RESID 16 (G): CA 44.490 44.490 46.331 -1.841 RESID 16 (G): H 8.375 8.375 8.313 0.062 RESID 17 (G): CA 44.300 44.300 45.096 -0.796 RESID 17 (G): H 8.046 8.046 8.535 -0.489 RESID 19 (P): HA 4.428 4.428 4.277 0.151 RESID 19 (P): CA 63.280 63.280 63.154 0.126 RESID 20 (G): CA 45.150 45.150 45.541 -0.390 RESID 20 (G): H 8.415 8.415 8.614 -0.199 RESID 21 (A): HA 4.320 4.320 4.174 0.146 RESID 21 (A): CA 52.020 52.020 52.693 -0.673 RESID 21 (A): H 8.002 8.002 8.155 -0.153 RESID 22 (E): HA 4.562 4.562 4.758 -0.196 RESID 22 (E): CA 54.320 54.320 52.161 2.159 RESID 22 (E): H 8.318 8.318 8.320 -0.002 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.644 ----- 1.473 RESID 4 (F): ----- -0.250 ----- 0.271 ----- -0.420 RESID 5 (F): ----- 0.606 ----- 2.209 ----- 0.820 RESID 6 (K): ----- 0.234 ----- 0.011 ----- 0.468 RESID 7 (R): ----- -0.189 ----- 0.538 ----- 0.697 RESID 8 (Q): ----- -0.056 ----- -1.625 ----- 0.411 RESID 9 (Y): ----- -0.312 ----- 2.500 ----- -0.172 RESID 10 (K): ----- -0.260 ----- 5.036 ----- 0.302 RESID 11 (D): ----- -0.097 ----- -1.845 ----- 0.313 RESID 12 (M): ----- -0.195 ----- -0.585 ----- 0.481 RESID 16 (G): ----- ----- ----- -1.841 ----- 0.062 RESID 17 (G): ----- ----- ----- -0.796 ----- -0.489 RESID 19 (P): ----- 0.151 ----- 0.126 ----- ----- RESID 20 (G): ----- ----- ----- -0.390 ----- -0.199 RESID 21 (A): ----- 0.146 ----- -0.673 ----- -0.153 RESID 22 (E): ----- -0.196 ----- 2.159 ----- -0.002 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 21 Average Difference: -0.118 +/- 0.277 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: 1.766 ppm Count: 17 Average Difference: -0.279 +/- 1.798 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 16 Average Difference: -0.253 +/- 0.505 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.046 0.240 RESID 2 (L): CA 57.140 57.140 56.935 0.205 RESID 2 (L): H 8.708 8.708 8.279 0.429 RESID 3 (G): CA 44.350 44.350 44.981 -0.631 RESID 3 (G): H 8.955 8.955 7.499 1.456 RESID 4 (F): HA 4.297 4.297 4.535 -0.238 RESID 4 (F): CA 60.130 60.130 59.919 0.211 RESID 4 (F): H 7.852 7.852 8.288 -0.436 RESID 5 (F): HA 4.142 4.142 3.490 0.652 RESID 5 (F): CA 60.950 60.950 58.767 2.183 RESID 5 (F): H 7.629 7.629 6.790 0.839 RESID 6 (K): HA 4.047 4.047 3.735 0.312 RESID 6 (K): CA 58.350 58.350 58.803 -0.453 RESID 6 (K): H 7.856 7.856 7.388 0.468 RESID 7 (R): HA 4.043 4.043 4.190 -0.147 RESID 7 (R): CA 58.570 58.570 58.636 -0.066 RESID 7 (R): H 8.164 8.164 7.335 0.829 RESID 8 (Q): HA 4.138 4.138 4.187 -0.049 RESID 8 (Q): CA 57.090 57.090 58.463 -1.373 RESID 8 (Q): H 7.941 7.941 7.555 0.386 RESID 9 (Y): HA 4.148 4.148 4.468 -0.320 RESID 9 (Y): CA 60.920 60.920 58.961 1.959 RESID 9 (Y): H 8.148 8.148 8.313 -0.165 RESID 10 (K): HA 3.878 3.878 4.132 -0.254 RESID 10 (K): CA 63.720 63.720 58.810 4.910 RESID 10 (K): H 7.971 7.971 7.629 0.342 RESID 11 (D): HA 4.446 4.446 4.531 -0.085 RESID 11 (D): CA 55.090 55.090 56.526 -1.436 RESID 11 (D): H 8.133 8.133 7.889 0.244 RESID 12 (M): HA 4.256 4.256 4.332 -0.076 RESID 12 (M): CA 57.390 57.390 57.518 -0.128 RESID 12 (M): H 7.980 7.980 7.471 0.509 RESID 16 (G): CA 44.490 44.490 46.559 -2.069 RESID 16 (G): H 8.375 8.375 8.329 0.046 RESID 17 (G): CA 44.300 44.300 45.028 -0.728 RESID 17 (G): H 8.046 8.046 8.444 -0.398 RESID 19 (P): HA 4.428 4.428 4.256 0.172 RESID 19 (P): CA 63.280 63.280 63.149 0.131 RESID 20 (G): CA 45.150 45.150 45.451 -0.301 RESID 20 (G): H 8.415 8.415 8.537 -0.122 RESID 21 (A): HA 4.320 4.320 4.246 0.074 RESID 21 (A): CA 52.020 52.020 52.543 -0.523 RESID 21 (A): H 8.002 8.002 8.041 -0.039 RESID 22 (E): HA 4.562 4.562 4.805 -0.243 RESID 22 (E): CA 54.320 54.320 52.451 1.869 RESID 22 (E): H 8.318 8.318 8.433 -0.115 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.631 ----- 1.456 RESID 4 (F): ----- -0.238 ----- 0.211 ----- -0.436 RESID 5 (F): ----- 0.652 ----- 2.183 ----- 0.839 RESID 6 (K): ----- 0.312 ----- -0.453 ----- 0.468 RESID 7 (R): ----- -0.147 ----- -0.066 ----- 0.829 RESID 8 (Q): ----- -0.049 ----- -1.373 ----- 0.386 RESID 9 (Y): ----- -0.320 ----- 1.959 ----- -0.165 RESID 10 (K): ----- -0.254 ----- 4.910 ----- 0.342 RESID 11 (D): ----- -0.085 ----- -1.436 ----- 0.244 RESID 12 (M): ----- -0.076 ----- -0.128 ----- 0.509 RESID 16 (G): ----- ----- ----- -2.069 ----- 0.046 RESID 17 (G): ----- ----- ----- -0.728 ----- -0.398 RESID 19 (P): ----- 0.172 ----- 0.131 ----- ----- RESID 20 (G): ----- ----- ----- -0.301 ----- -0.122 RESID 21 (A): ----- 0.074 ----- -0.523 ----- -0.039 RESID 22 (E): ----- -0.243 ----- 1.869 ----- -0.115 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 21 Average Difference: -0.131 +/- 0.278 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: 1.646 ppm Count: 17 Average Difference: -0.221 +/- 1.681 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 16 Average Difference: -0.267 +/- 0.501 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.028 0.258 RESID 2 (L): CA 57.140 57.140 56.907 0.233 RESID 2 (L): H 8.708 8.708 8.268 0.440 RESID 3 (G): CA 44.350 44.350 44.983 -0.632 RESID 3 (G): H 8.955 8.955 7.522 1.433 RESID 4 (F): HA 4.297 4.297 4.542 -0.245 RESID 4 (F): CA 60.130 60.130 59.841 0.289 RESID 4 (F): H 7.852 7.852 8.260 -0.408 RESID 5 (F): HA 4.142 4.142 3.500 0.642 RESID 5 (F): CA 60.950 60.950 58.686 2.264 RESID 5 (F): H 7.629 7.629 6.810 0.819 RESID 6 (K): HA 4.047 4.047 3.751 0.296 RESID 6 (K): CA 58.350 58.350 58.793 -0.443 RESID 6 (K): H 7.856 7.856 7.325 0.531 RESID 7 (R): HA 4.043 4.043 4.175 -0.132 RESID 7 (R): CA 58.570 58.570 58.681 -0.111 RESID 7 (R): H 8.164 8.164 7.454 0.710 RESID 8 (Q): HA 4.138 4.138 4.172 -0.034 RESID 8 (Q): CA 57.090 57.090 58.629 -1.539 RESID 8 (Q): H 7.941 7.941 7.532 0.409 RESID 9 (Y): HA 4.148 4.148 4.444 -0.296 RESID 9 (Y): CA 60.920 60.920 58.616 2.304 RESID 9 (Y): H 8.148 8.148 8.271 -0.123 RESID 10 (K): HA 3.878 3.878 4.181 -0.303 RESID 10 (K): CA 63.720 63.720 58.786 4.934 RESID 10 (K): H 7.971 7.971 7.672 0.299 RESID 11 (D): HA 4.446 4.446 4.548 -0.102 RESID 11 (D): CA 55.090 55.090 56.226 -1.136 RESID 11 (D): H 8.133 8.133 7.883 0.250 RESID 12 (M): HA 4.256 4.256 4.335 -0.079 RESID 12 (M): CA 57.390 57.390 57.873 -0.483 RESID 12 (M): H 7.980 7.980 7.473 0.507 RESID 16 (G): CA 44.490 44.490 46.573 -2.083 RESID 16 (G): H 8.375 8.375 8.579 -0.204 RESID 17 (G): CA 44.300 44.300 44.946 -0.646 RESID 17 (G): H 8.046 8.046 8.522 -0.476 RESID 19 (P): HA 4.428 4.428 4.261 0.167 RESID 19 (P): CA 63.280 63.280 63.137 0.143 RESID 20 (G): CA 45.150 45.150 45.541 -0.391 RESID 20 (G): H 8.415 8.415 8.506 -0.091 RESID 21 (A): HA 4.320 4.320 4.266 0.054 RESID 21 (A): CA 52.020 52.020 52.623 -0.603 RESID 21 (A): H 8.002 8.002 8.034 -0.032 RESID 22 (E): HA 4.562 4.562 4.804 -0.242 RESID 22 (E): CA 54.320 54.320 52.433 1.887 RESID 22 (E): H 8.318 8.318 8.439 -0.121 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.632 ----- 1.433 RESID 4 (F): ----- -0.245 ----- 0.289 ----- -0.408 RESID 5 (F): ----- 0.642 ----- 2.264 ----- 0.819 RESID 6 (K): ----- 0.296 ----- -0.443 ----- 0.531 RESID 7 (R): ----- -0.132 ----- -0.111 ----- 0.710 RESID 8 (Q): ----- -0.034 ----- -1.539 ----- 0.409 RESID 9 (Y): ----- -0.296 ----- 2.304 ----- -0.123 RESID 10 (K): ----- -0.303 ----- 4.934 ----- 0.299 RESID 11 (D): ----- -0.102 ----- -1.136 ----- 0.250 RESID 12 (M): ----- -0.079 ----- -0.483 ----- 0.507 RESID 16 (G): ----- ----- ----- -2.083 ----- -0.204 RESID 17 (G): ----- ----- ----- -0.646 ----- -0.476 RESID 19 (P): ----- 0.167 ----- 0.143 ----- ----- RESID 20 (G): ----- ----- ----- -0.391 ----- -0.091 RESID 21 (A): ----- 0.054 ----- -0.603 ----- -0.032 RESID 22 (E): ----- -0.242 ----- 1.887 ----- -0.121 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 21 Average Difference: -0.119 +/- 0.273 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: 1.685 ppm Count: 17 Average Difference: -0.235 +/- 1.720 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 16 Average Difference: -0.247 +/- 0.502 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.286 4.286 4.052 0.234 RESID 2 (L): CA 57.140 57.140 56.942 0.198 RESID 2 (L): H 8.708 8.708 8.279 0.429 RESID 3 (G): CA 44.350 44.350 44.989 -0.639 RESID 3 (G): H 8.955 8.955 7.514 1.441 RESID 4 (F): HA 4.297 4.297 4.542 -0.245 RESID 4 (F): CA 60.130 60.130 59.885 0.245 RESID 4 (F): H 7.852 7.852 8.294 -0.442 RESID 5 (F): HA 4.142 4.142 3.533 0.609 RESID 5 (F): CA 60.950 60.950 58.832 2.118 RESID 5 (F): H 7.629 7.629 6.797 0.832 RESID 6 (K): HA 4.047 4.047 3.740 0.307 RESID 6 (K): CA 58.350 58.350 58.349 0.001 RESID 6 (K): H 7.856 7.856 7.335 0.521 RESID 7 (R): HA 4.043 4.043 4.152 -0.109 RESID 7 (R): CA 58.570 58.570 58.670 -0.100 RESID 7 (R): H 8.164 8.164 7.442 0.722 RESID 8 (Q): HA 4.138 4.138 4.162 -0.024 RESID 8 (Q): CA 57.090 57.090 58.636 -1.546 RESID 8 (Q): H 7.941 7.941 7.558 0.383 RESID 9 (Y): HA 4.148 4.148 4.484 -0.336 RESID 9 (Y): CA 60.920 60.920 57.961 2.959 RESID 9 (Y): H 8.148 8.148 8.262 -0.114 RESID 10 (K): HA 3.878 3.878 4.147 -0.269 RESID 10 (K): CA 63.720 63.720 58.471 5.249 RESID 10 (K): H 7.971 7.971 7.546 0.425 RESID 11 (D): HA 4.446 4.446 4.602 -0.156 RESID 11 (D): CA 55.090 55.090 56.044 -0.954 RESID 11 (D): H 8.133 8.133 7.842 0.291 RESID 12 (M): HA 4.256 4.256 4.482 -0.226 RESID 12 (M): CA 57.390 57.390 57.333 0.057 RESID 12 (M): H 7.980 7.980 7.433 0.547 RESID 16 (G): CA 44.490 44.490 46.648 -2.158 RESID 16 (G): H 8.375 8.375 8.441 -0.066 RESID 17 (G): CA 44.300 44.300 45.022 -0.722 RESID 17 (G): H 8.046 8.046 8.439 -0.393 RESID 19 (P): HA 4.428 4.428 4.235 0.193 RESID 19 (P): CA 63.280 63.280 63.042 0.238 RESID 20 (G): CA 45.150 45.150 45.443 -0.293 RESID 20 (G): H 8.415 8.415 8.536 -0.121 RESID 21 (A): HA 4.320 4.320 4.233 0.087 RESID 21 (A): CA 52.020 52.020 52.570 -0.550 RESID 21 (A): H 8.002 8.002 7.952 0.050 RESID 22 (E): HA 4.562 4.562 4.826 -0.264 RESID 22 (E): CA 54.320 54.320 52.742 1.578 RESID 22 (E): H 8.318 8.318 8.428 -0.110 N HA C CA CB H RESID 3 (G): ----- ----- ----- -0.639 ----- 1.441 RESID 4 (F): ----- -0.245 ----- 0.245 ----- -0.442 RESID 5 (F): ----- 0.609 ----- 2.118 ----- 0.832 RESID 6 (K): ----- 0.307 ----- 0.001 ----- 0.521 RESID 7 (R): ----- -0.109 ----- -0.100 ----- 0.722 RESID 8 (Q): ----- -0.024 ----- -1.546 ----- 0.383 RESID 9 (Y): ----- -0.336 ----- 2.959 ----- -0.114 RESID 10 (K): ----- -0.269 ----- 5.249 ----- 0.425 RESID 11 (D): ----- -0.156 ----- -0.954 ----- 0.291 RESID 12 (M): ----- -0.226 ----- 0.057 ----- 0.547 RESID 16 (G): ----- ----- ----- -2.158 ----- -0.066 RESID 17 (G): ----- ----- ----- -0.722 ----- -0.393 RESID 19 (P): ----- 0.193 ----- 0.238 ----- ----- RESID 20 (G): ----- ----- ----- -0.293 ----- -0.121 RESID 21 (A): ----- 0.087 ----- -0.550 ----- 0.050 RESID 22 (E): ----- -0.264 ----- 1.578 ----- -0.110 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 21 Average Difference: -0.120 +/- 0.286 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: 1.761 ppm Count: 17 Average Difference: -0.334 +/- 1.782 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 16 Average Difference: -0.275 +/- 0.493 ppm