For BMRB entry 18809: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 60 (T): HA 4.521 4.521 4.255 0.266 RESID 61 (L): HA 4.178 4.178 4.140 0.038 RESID 62 (L): HA 4.135 4.135 4.210 -0.075 RESID 64 (R): HA 4.270 4.270 4.294 -0.024 RESID 65 (M): HA 4.521 4.521 4.493 0.028 RESID 66 (L): HA 4.380 4.380 4.923 -0.543 RESID 67 (P): HA 4.269 4.269 4.314 -0.044 RESID 68 (Q): HA 4.023 4.023 4.395 -0.372 RESID 69 (L): HA 4.074 4.074 4.451 -0.377 RESID 70 (V): HA 3.551 3.551 3.720 -0.169 RESID 71 (C): HA 3.998 3.998 4.129 -0.131 RESID 72 (R): HA 3.960 3.960 4.073 -0.113 RESID 73 (L): HA 4.090 4.090 4.102 -0.012 RESID 74 (V): HA 3.590 3.590 3.611 -0.021 RESID 75 (L): HA 4.083 4.083 3.891 0.192 RESID 76 (R): HA 4.106 4.106 4.292 -0.186 RESID 77 (C): HA 4.313 4.313 4.246 0.067 RESID 78 (S): HA 4.370 4.370 4.241 0.129 RESID 79 (M): HA 4.517 4.517 4.696 -0.179 N HA C CA CB H RESID 61 (L): ----- 0.038 ----- ----- ----- ----- RESID 62 (L): ----- -0.075 ----- ----- ----- ----- RESID 64 (R): ----- -0.024 ----- ----- ----- ----- RESID 65 (M): ----- 0.028 ----- ----- ----- ----- RESID 66 (L): ----- -0.543 ----- ----- ----- ----- RESID 67 (P): ----- -0.044 ----- ----- ----- ----- RESID 68 (Q): ----- -0.372 ----- ----- ----- ----- RESID 69 (L): ----- -0.377 ----- ----- ----- ----- RESID 70 (V): ----- -0.169 ----- ----- ----- ----- RESID 71 (C): ----- -0.131 ----- ----- ----- ----- RESID 72 (R): ----- -0.113 ----- ----- ----- ----- RESID 73 (L): ----- -0.012 ----- ----- ----- ----- RESID 74 (V): ----- -0.021 ----- ----- ----- ----- RESID 75 (L): ----- 0.192 ----- ----- ----- ----- RESID 76 (R): ----- -0.186 ----- ----- ----- ----- RESID 77 (C): ----- 0.067 ----- ----- ----- ----- RESID 78 (S): ----- 0.129 ----- ----- ----- ----- RESID 79 (M): ----- -0.179 ----- ----- ----- ----- 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: 21 Average Difference: 0.049 +/- 0.216 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 60 (T): HA 4.521 4.521 4.539 -0.018 RESID 61 (L): HA 4.178 4.178 4.198 -0.020 RESID 62 (L): HA 4.135 4.135 4.137 -0.002 RESID 64 (R): HA 4.270 4.270 4.557 -0.287 RESID 65 (M): HA 4.521 4.521 4.503 0.018 RESID 66 (L): HA 4.380 4.380 4.932 -0.552 RESID 67 (P): HA 4.269 4.269 4.304 -0.035 RESID 68 (Q): HA 4.023 4.023 4.386 -0.363 RESID 69 (L): HA 4.074 4.074 4.492 -0.418 RESID 70 (V): HA 3.551 3.551 3.623 -0.072 RESID 71 (C): HA 3.998 3.998 4.147 -0.149 RESID 72 (R): HA 3.960 3.960 4.070 -0.110 RESID 73 (L): HA 4.090 4.090 4.023 0.067 RESID 74 (V): HA 3.590 3.590 3.646 -0.056 RESID 75 (L): HA 4.083 4.083 3.864 0.219 RESID 76 (R): HA 4.106 4.106 4.220 -0.114 RESID 77 (C): HA 4.313 4.313 4.254 0.059 RESID 78 (S): HA 4.370 4.370 4.381 -0.011 RESID 79 (M): HA 4.517 4.517 4.631 -0.114 N HA C CA CB H RESID 61 (L): ----- -0.020 ----- ----- ----- ----- RESID 62 (L): ----- -0.002 ----- ----- ----- ----- RESID 64 (R): ----- -0.287 ----- ----- ----- ----- RESID 65 (M): ----- 0.018 ----- ----- ----- ----- RESID 66 (L): ----- -0.552 ----- ----- ----- ----- RESID 67 (P): ----- -0.035 ----- ----- ----- ----- RESID 68 (Q): ----- -0.363 ----- ----- ----- ----- RESID 69 (L): ----- -0.418 ----- ----- ----- ----- RESID 70 (V): ----- -0.072 ----- ----- ----- ----- RESID 71 (C): ----- -0.149 ----- ----- ----- ----- RESID 72 (R): ----- -0.110 ----- ----- ----- ----- RESID 73 (L): ----- 0.067 ----- ----- ----- ----- RESID 74 (V): ----- -0.056 ----- ----- ----- ----- RESID 75 (L): ----- 0.219 ----- ----- ----- ----- RESID 76 (R): ----- -0.114 ----- ----- ----- ----- RESID 77 (C): ----- 0.059 ----- ----- ----- ----- RESID 78 (S): ----- -0.011 ----- ----- ----- ----- RESID 79 (M): ----- -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: 0.203 ppm Count: 21 Average Difference: 0.083 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 60 (T): HA 4.521 4.521 4.386 0.135 RESID 61 (L): HA 4.178 4.178 4.181 -0.003 RESID 62 (L): HA 4.135 4.135 4.230 -0.095 RESID 64 (R): HA 4.270 4.270 4.244 0.026 RESID 65 (M): HA 4.521 4.521 4.489 0.032 RESID 66 (L): HA 4.380 4.380 4.922 -0.542 RESID 67 (P): HA 4.269 4.269 4.340 -0.071 RESID 68 (Q): HA 4.023 4.023 4.482 -0.459 RESID 69 (L): HA 4.074 4.074 4.479 -0.405 RESID 70 (V): HA 3.551 3.551 3.605 -0.054 RESID 71 (C): HA 3.998 3.998 4.143 -0.145 RESID 72 (R): HA 3.960 3.960 4.091 -0.131 RESID 73 (L): HA 4.090 4.090 4.121 -0.031 RESID 74 (V): HA 3.590 3.590 3.499 0.091 RESID 75 (L): HA 4.083 4.083 3.900 0.183 RESID 76 (R): HA 4.106 4.106 3.987 0.119 RESID 77 (C): HA 4.313 4.313 4.390 -0.077 RESID 78 (S): HA 4.370 4.370 4.205 0.165 RESID 79 (M): HA 4.517 4.517 4.429 0.088 N HA C CA CB H RESID 61 (L): ----- -0.003 ----- ----- ----- ----- RESID 62 (L): ----- -0.095 ----- ----- ----- ----- RESID 64 (R): ----- 0.026 ----- ----- ----- ----- RESID 65 (M): ----- 0.032 ----- ----- ----- ----- RESID 66 (L): ----- -0.542 ----- ----- ----- ----- RESID 67 (P): ----- -0.071 ----- ----- ----- ----- RESID 68 (Q): ----- -0.459 ----- ----- ----- ----- RESID 69 (L): ----- -0.405 ----- ----- ----- ----- RESID 70 (V): ----- -0.054 ----- ----- ----- ----- RESID 71 (C): ----- -0.145 ----- ----- ----- ----- RESID 72 (R): ----- -0.131 ----- ----- ----- ----- RESID 73 (L): ----- -0.031 ----- ----- ----- ----- RESID 74 (V): ----- 0.091 ----- ----- ----- ----- RESID 75 (L): ----- 0.183 ----- ----- ----- ----- RESID 76 (R): ----- 0.119 ----- ----- ----- ----- RESID 77 (C): ----- -0.077 ----- ----- ----- ----- RESID 78 (S): ----- 0.165 ----- ----- ----- ----- RESID 79 (M): ----- 0.088 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 21 Average Difference: 0.031 +/- 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 60 (T): HA 4.521 4.521 4.410 0.111 RESID 61 (L): HA 4.178 4.178 4.112 0.066 RESID 62 (L): HA 4.135 4.135 4.223 -0.088 RESID 64 (R): HA 4.270 4.270 4.277 -0.007 RESID 65 (M): HA 4.521 4.521 4.514 0.007 RESID 66 (L): HA 4.380 4.380 4.925 -0.544 RESID 67 (P): HA 4.269 4.269 4.342 -0.073 RESID 68 (Q): HA 4.023 4.023 4.400 -0.377 RESID 69 (L): HA 4.074 4.074 4.402 -0.328 RESID 70 (V): HA 3.551 3.551 3.624 -0.073 RESID 71 (C): HA 3.998 3.998 4.144 -0.146 RESID 72 (R): HA 3.960 3.960 4.071 -0.111 RESID 73 (L): HA 4.090 4.090 4.130 -0.040 RESID 74 (V): HA 3.590 3.590 3.564 0.026 RESID 75 (L): HA 4.083 4.083 3.909 0.174 RESID 76 (R): HA 4.106 4.106 4.359 -0.253 RESID 77 (C): HA 4.313 4.313 4.259 0.054 RESID 78 (S): HA 4.370 4.370 4.215 0.155 RESID 79 (M): HA 4.517 4.517 4.646 -0.129 N HA C CA CB H RESID 61 (L): ----- 0.066 ----- ----- ----- ----- RESID 62 (L): ----- -0.088 ----- ----- ----- ----- RESID 64 (R): ----- -0.007 ----- ----- ----- ----- RESID 65 (M): ----- 0.007 ----- ----- ----- ----- RESID 66 (L): ----- -0.544 ----- ----- ----- ----- RESID 67 (P): ----- -0.073 ----- ----- ----- ----- RESID 68 (Q): ----- -0.377 ----- ----- ----- ----- RESID 69 (L): ----- -0.328 ----- ----- ----- ----- RESID 70 (V): ----- -0.073 ----- ----- ----- ----- RESID 71 (C): ----- -0.146 ----- ----- ----- ----- RESID 72 (R): ----- -0.111 ----- ----- ----- ----- RESID 73 (L): ----- -0.040 ----- ----- ----- ----- RESID 74 (V): ----- 0.026 ----- ----- ----- ----- RESID 75 (L): ----- 0.174 ----- ----- ----- ----- RESID 76 (R): ----- -0.253 ----- ----- ----- ----- RESID 77 (C): ----- 0.054 ----- ----- ----- ----- RESID 78 (S): ----- 0.155 ----- ----- ----- ----- RESID 79 (M): ----- -0.129 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 21 Average Difference: 0.050 +/- 0.208 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 60 (T): HA 4.521 4.521 4.405 0.116 RESID 61 (L): HA 4.178 4.178 4.121 0.057 RESID 62 (L): HA 4.135 4.135 4.086 0.049 RESID 64 (R): HA 4.270 4.270 4.565 -0.295 RESID 65 (M): HA 4.521 4.521 4.514 0.007 RESID 66 (L): HA 4.380 4.380 4.883 -0.503 RESID 67 (P): HA 4.269 4.269 4.334 -0.065 RESID 68 (Q): HA 4.023 4.023 4.383 -0.360 RESID 69 (L): HA 4.074 4.074 4.408 -0.334 RESID 70 (V): HA 3.551 3.551 3.745 -0.194 RESID 71 (C): HA 3.998 3.998 4.155 -0.157 RESID 72 (R): HA 3.960 3.960 4.049 -0.089 RESID 73 (L): HA 4.090 4.090 4.123 -0.033 RESID 74 (V): HA 3.590 3.590 3.501 0.089 RESID 75 (L): HA 4.083 4.083 4.033 0.050 RESID 76 (R): HA 4.106 4.106 4.255 -0.149 RESID 77 (C): HA 4.313 4.313 4.191 0.122 RESID 78 (S): HA 4.370 4.370 4.209 0.161 RESID 79 (M): HA 4.517 4.517 4.635 -0.118 N HA C CA CB H RESID 61 (L): ----- 0.057 ----- ----- ----- ----- RESID 62 (L): ----- 0.049 ----- ----- ----- ----- RESID 64 (R): ----- -0.295 ----- ----- ----- ----- RESID 65 (M): ----- 0.007 ----- ----- ----- ----- RESID 66 (L): ----- -0.503 ----- ----- ----- ----- RESID 67 (P): ----- -0.065 ----- ----- ----- ----- RESID 68 (Q): ----- -0.360 ----- ----- ----- ----- RESID 69 (L): ----- -0.334 ----- ----- ----- ----- RESID 70 (V): ----- -0.194 ----- ----- ----- ----- RESID 71 (C): ----- -0.157 ----- ----- ----- ----- RESID 72 (R): ----- -0.089 ----- ----- ----- ----- RESID 73 (L): ----- -0.033 ----- ----- ----- ----- RESID 74 (V): ----- 0.089 ----- ----- ----- ----- RESID 75 (L): ----- 0.050 ----- ----- ----- ----- RESID 76 (R): ----- -0.149 ----- ----- ----- ----- RESID 77 (C): ----- 0.122 ----- ----- ----- ----- RESID 78 (S): ----- 0.161 ----- ----- ----- ----- RESID 79 (M): ----- -0.118 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 21 Average Difference: 0.067 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 60 (T): HA 4.521 4.521 4.494 0.027 RESID 61 (L): HA 4.178 4.178 4.149 0.029 RESID 62 (L): HA 4.135 4.135 4.116 0.019 RESID 64 (R): HA 4.270 4.270 4.419 -0.149 RESID 65 (M): HA 4.521 4.521 4.491 0.030 RESID 66 (L): HA 4.380 4.380 4.928 -0.548 RESID 67 (P): HA 4.269 4.269 4.297 -0.028 RESID 68 (Q): HA 4.023 4.023 4.348 -0.325 RESID 69 (L): HA 4.074 4.074 4.387 -0.313 RESID 70 (V): HA 3.551 3.551 3.639 -0.088 RESID 71 (C): HA 3.998 3.998 4.142 -0.144 RESID 72 (R): HA 3.960 3.960 4.068 -0.108 RESID 73 (L): HA 4.090 4.090 4.026 0.064 RESID 74 (V): HA 3.590 3.590 3.651 -0.061 RESID 75 (L): HA 4.083 4.083 3.880 0.203 RESID 76 (R): HA 4.106 4.106 4.289 -0.183 RESID 77 (C): HA 4.313 4.313 4.199 0.114 RESID 78 (S): HA 4.370 4.370 4.267 0.103 RESID 79 (M): HA 4.517 4.517 4.823 -0.306 N HA C CA CB H RESID 61 (L): ----- 0.029 ----- ----- ----- ----- RESID 62 (L): ----- 0.019 ----- ----- ----- ----- RESID 64 (R): ----- -0.149 ----- ----- ----- ----- RESID 65 (M): ----- 0.030 ----- ----- ----- ----- RESID 66 (L): ----- -0.548 ----- ----- ----- ----- RESID 67 (P): ----- -0.028 ----- ----- ----- ----- RESID 68 (Q): ----- -0.325 ----- ----- ----- ----- RESID 69 (L): ----- -0.313 ----- ----- ----- ----- RESID 70 (V): ----- -0.088 ----- ----- ----- ----- RESID 71 (C): ----- -0.144 ----- ----- ----- ----- RESID 72 (R): ----- -0.108 ----- ----- ----- ----- RESID 73 (L): ----- 0.064 ----- ----- ----- ----- RESID 74 (V): ----- -0.061 ----- ----- ----- ----- RESID 75 (L): ----- 0.203 ----- ----- ----- ----- RESID 76 (R): ----- -0.183 ----- ----- ----- ----- RESID 77 (C): ----- 0.114 ----- ----- ----- ----- RESID 78 (S): ----- 0.103 ----- ----- ----- ----- RESID 79 (M): ----- -0.306 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 21 Average Difference: 0.063 +/- 0.195 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 60 (T): HA 4.521 4.521 4.601 -0.080 RESID 61 (L): HA 4.178 4.178 4.096 0.082 RESID 62 (L): HA 4.135 4.135 4.130 0.005 RESID 64 (R): HA 4.270 4.270 4.283 -0.013 RESID 65 (M): HA 4.521 4.521 4.474 0.047 RESID 66 (L): HA 4.380 4.380 4.925 -0.545 RESID 67 (P): HA 4.269 4.269 4.343 -0.074 RESID 68 (Q): HA 4.023 4.023 4.391 -0.368 RESID 69 (L): HA 4.074 4.074 4.439 -0.365 RESID 70 (V): HA 3.551 3.551 3.722 -0.171 RESID 71 (C): HA 3.998 3.998 4.145 -0.147 RESID 72 (R): HA 3.960 3.960 4.058 -0.098 RESID 73 (L): HA 4.090 4.090 4.018 0.072 RESID 74 (V): HA 3.590 3.590 3.516 0.074 RESID 75 (L): HA 4.083 4.083 3.917 0.166 RESID 76 (R): HA 4.106 4.106 4.358 -0.252 RESID 77 (C): HA 4.313 4.313 4.184 0.129 RESID 78 (S): HA 4.370 4.370 4.262 0.108 RESID 79 (M): HA 4.517 4.517 4.670 -0.153 N HA C CA CB H RESID 61 (L): ----- 0.082 ----- ----- ----- ----- RESID 62 (L): ----- 0.005 ----- ----- ----- ----- RESID 64 (R): ----- -0.013 ----- ----- ----- ----- RESID 65 (M): ----- 0.047 ----- ----- ----- ----- RESID 66 (L): ----- -0.545 ----- ----- ----- ----- RESID 67 (P): ----- -0.074 ----- ----- ----- ----- RESID 68 (Q): ----- -0.368 ----- ----- ----- ----- RESID 69 (L): ----- -0.365 ----- ----- ----- ----- RESID 70 (V): ----- -0.171 ----- ----- ----- ----- RESID 71 (C): ----- -0.147 ----- ----- ----- ----- RESID 72 (R): ----- -0.098 ----- ----- ----- ----- RESID 73 (L): ----- 0.072 ----- ----- ----- ----- RESID 74 (V): ----- 0.074 ----- ----- ----- ----- RESID 75 (L): ----- 0.166 ----- ----- ----- ----- RESID 76 (R): ----- -0.252 ----- ----- ----- ----- RESID 77 (C): ----- 0.129 ----- ----- ----- ----- RESID 78 (S): ----- 0.108 ----- ----- ----- ----- RESID 79 (M): ----- -0.153 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 21 Average Difference: 0.056 +/- 0.205 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 60 (T): HA 4.521 4.521 4.439 0.082 RESID 61 (L): HA 4.178 4.178 4.144 0.034 RESID 62 (L): HA 4.135 4.135 4.028 0.107 RESID 64 (R): HA 4.270 4.270 4.513 -0.243 RESID 65 (M): HA 4.521 4.521 4.497 0.024 RESID 66 (L): HA 4.380 4.380 4.931 -0.551 RESID 67 (P): HA 4.269 4.269 4.303 -0.034 RESID 68 (Q): HA 4.023 4.023 4.379 -0.356 RESID 69 (L): HA 4.074 4.074 4.404 -0.330 RESID 70 (V): HA 3.551 3.551 3.699 -0.148 RESID 71 (C): HA 3.998 3.998 4.153 -0.155 RESID 72 (R): HA 3.960 3.960 4.070 -0.110 RESID 73 (L): HA 4.090 4.090 4.024 0.066 RESID 74 (V): HA 3.590 3.590 3.651 -0.061 RESID 75 (L): HA 4.083 4.083 4.007 0.076 RESID 76 (R): HA 4.106 4.106 4.254 -0.148 RESID 77 (C): HA 4.313 4.313 4.217 0.096 RESID 78 (S): HA 4.370 4.370 4.234 0.136 RESID 79 (M): HA 4.517 4.517 4.645 -0.128 N HA C CA CB H RESID 61 (L): ----- 0.034 ----- ----- ----- ----- RESID 62 (L): ----- 0.107 ----- ----- ----- ----- RESID 64 (R): ----- -0.243 ----- ----- ----- ----- RESID 65 (M): ----- 0.024 ----- ----- ----- ----- RESID 66 (L): ----- -0.551 ----- ----- ----- ----- RESID 67 (P): ----- -0.034 ----- ----- ----- ----- RESID 68 (Q): ----- -0.356 ----- ----- ----- ----- RESID 69 (L): ----- -0.330 ----- ----- ----- ----- RESID 70 (V): ----- -0.148 ----- ----- ----- ----- RESID 71 (C): ----- -0.155 ----- ----- ----- ----- RESID 72 (R): ----- -0.110 ----- ----- ----- ----- RESID 73 (L): ----- 0.066 ----- ----- ----- ----- RESID 74 (V): ----- -0.061 ----- ----- ----- ----- RESID 75 (L): ----- 0.076 ----- ----- ----- ----- RESID 76 (R): ----- -0.148 ----- ----- ----- ----- RESID 77 (C): ----- 0.096 ----- ----- ----- ----- RESID 78 (S): ----- 0.136 ----- ----- ----- ----- RESID 79 (M): ----- -0.128 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 21 Average Difference: 0.060 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 60 (T): HA 4.521 4.521 4.259 0.262 RESID 61 (L): HA 4.178 4.178 4.127 0.051 RESID 62 (L): HA 4.135 4.135 4.140 -0.005 RESID 64 (R): HA 4.270 4.270 4.291 -0.021 RESID 65 (M): HA 4.521 4.521 4.479 0.042 RESID 66 (L): HA 4.380 4.380 4.889 -0.509 RESID 67 (P): HA 4.269 4.269 4.342 -0.073 RESID 68 (Q): HA 4.023 4.023 4.388 -0.365 RESID 69 (L): HA 4.074 4.074 4.391 -0.317 RESID 70 (V): HA 3.551 3.551 3.684 -0.133 RESID 71 (C): HA 3.998 3.998 4.151 -0.153 RESID 72 (R): HA 3.960 3.960 4.053 -0.093 RESID 73 (L): HA 4.090 4.090 4.130 -0.040 RESID 74 (V): HA 3.590 3.590 3.618 -0.028 RESID 75 (L): HA 4.083 4.083 3.909 0.174 RESID 76 (R): HA 4.106 4.106 4.346 -0.240 RESID 77 (C): HA 4.313 4.313 4.201 0.112 RESID 78 (S): HA 4.370 4.370 4.259 0.111 RESID 79 (M): HA 4.517 4.517 4.683 -0.166 N HA C CA CB H RESID 61 (L): ----- 0.051 ----- ----- ----- ----- RESID 62 (L): ----- -0.005 ----- ----- ----- ----- RESID 64 (R): ----- -0.021 ----- ----- ----- ----- RESID 65 (M): ----- 0.042 ----- ----- ----- ----- RESID 66 (L): ----- -0.509 ----- ----- ----- ----- RESID 67 (P): ----- -0.073 ----- ----- ----- ----- RESID 68 (Q): ----- -0.365 ----- ----- ----- ----- RESID 69 (L): ----- -0.317 ----- ----- ----- ----- RESID 70 (V): ----- -0.133 ----- ----- ----- ----- RESID 71 (C): ----- -0.153 ----- ----- ----- ----- RESID 72 (R): ----- -0.093 ----- ----- ----- ----- RESID 73 (L): ----- -0.040 ----- ----- ----- ----- RESID 74 (V): ----- -0.028 ----- ----- ----- ----- RESID 75 (L): ----- 0.174 ----- ----- ----- ----- RESID 76 (R): ----- -0.240 ----- ----- ----- ----- RESID 77 (C): ----- 0.112 ----- ----- ----- ----- RESID 78 (S): ----- 0.111 ----- ----- ----- ----- RESID 79 (M): ----- -0.166 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 21 Average Difference: 0.042 +/- 0.209 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 60 (T): HA 4.521 4.521 4.330 0.191 RESID 61 (L): HA 4.178 4.178 4.138 0.040 RESID 62 (L): HA 4.135 4.135 4.161 -0.026 RESID 64 (R): HA 4.270 4.270 4.529 -0.259 RESID 65 (M): HA 4.521 4.521 4.569 -0.048 RESID 66 (L): HA 4.380 4.380 4.933 -0.553 RESID 67 (P): HA 4.269 4.269 4.340 -0.071 RESID 68 (Q): HA 4.023 4.023 4.396 -0.373 RESID 69 (L): HA 4.074 4.074 4.416 -0.342 RESID 70 (V): HA 3.551 3.551 3.722 -0.171 RESID 71 (C): HA 3.998 3.998 4.116 -0.118 RESID 72 (R): HA 3.960 3.960 4.046 -0.086 RESID 73 (L): HA 4.090 4.090 4.158 -0.068 RESID 74 (V): HA 3.590 3.590 3.603 -0.013 RESID 75 (L): HA 4.083 4.083 3.886 0.197 RESID 76 (R): HA 4.106 4.106 4.318 -0.212 RESID 77 (C): HA 4.313 4.313 4.258 0.055 RESID 78 (S): HA 4.370 4.370 4.272 0.098 RESID 79 (M): HA 4.517 4.517 4.846 -0.329 N HA C CA CB H RESID 61 (L): ----- 0.040 ----- ----- ----- ----- RESID 62 (L): ----- -0.026 ----- ----- ----- ----- RESID 64 (R): ----- -0.259 ----- ----- ----- ----- RESID 65 (M): ----- -0.048 ----- ----- ----- ----- RESID 66 (L): ----- -0.553 ----- ----- ----- ----- RESID 67 (P): ----- -0.071 ----- ----- ----- ----- RESID 68 (Q): ----- -0.373 ----- ----- ----- ----- RESID 69 (L): ----- -0.342 ----- ----- ----- ----- RESID 70 (V): ----- -0.171 ----- ----- ----- ----- RESID 71 (C): ----- -0.118 ----- ----- ----- ----- RESID 72 (R): ----- -0.086 ----- ----- ----- ----- RESID 73 (L): ----- -0.068 ----- ----- ----- ----- RESID 74 (V): ----- -0.013 ----- ----- ----- ----- RESID 75 (L): ----- 0.197 ----- ----- ----- ----- RESID 76 (R): ----- -0.212 ----- ----- ----- ----- RESID 77 (C): ----- 0.055 ----- ----- ----- ----- RESID 78 (S): ----- 0.098 ----- ----- ----- ----- RESID 79 (M): ----- -0.329 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 21 Average Difference: 0.080 +/- 0.213 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm