For BMRB entry 18879: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 60 (T): N 115.100 115.100 110.853 4.247 RESID 60 (T): HA 4.510 4.510 4.661 -0.151 RESID 61 (L): N 124.100 124.100 119.547 4.553 RESID 61 (L): HA 4.156 4.156 3.960 0.196 RESID 62 (L): N 117.900 117.900 113.511 4.389 RESID 62 (L): HA 4.020 4.020 4.580 -0.560 RESID 63 (G): N 104.700 104.700 107.532 -2.832 RESID 64 (R): N 117.200 117.200 119.193 -1.993 RESID 64 (R): HA 4.400 4.400 4.721 -0.321 RESID 65 (I): N 116.500 116.500 117.420 -0.920 RESID 65 (I): HA 4.092 4.092 4.468 -0.376 RESID 66 (L): N 119.700 119.700 119.005 0.695 RESID 66 (L): HA 4.245 4.245 4.706 -0.461 RESID 68 (Q): N 114.400 114.400 117.124 -2.724 RESID 68 (Q): HA 4.055 4.055 4.153 -0.098 RESID 69 (L): N 119.100 119.100 119.918 -0.818 RESID 69 (L): HA 4.070 4.070 4.035 0.035 RESID 70 (V): N 117.200 117.200 113.437 3.763 RESID 70 (V): HA 3.535 3.535 4.148 -0.613 RESID 71 (C): N 116.800 116.800 119.789 -2.989 RESID 71 (C): HA 4.660 4.660 4.642 0.018 RESID 72 (R): N 117.200 117.200 119.092 -1.892 RESID 72 (R): HA 4.370 4.370 4.510 -0.140 RESID 73 (L): N 115.300 115.300 119.346 -4.046 RESID 73 (L): HA 4.445 4.445 4.377 0.068 RESID 74 (V): N 112.200 112.200 118.355 -6.155 RESID 74 (V): HA 4.350 4.350 3.965 0.385 RESID 75 (L): N 115.300 115.300 120.501 -5.201 RESID 75 (L): HA 4.445 4.445 4.062 0.383 RESID 76 (R): N 118.200 118.200 119.261 -1.061 RESID 76 (R): HA 4.475 4.475 4.008 0.467 RESID 77 (C): N 120.600 120.600 116.785 3.815 RESID 77 (C): HA 4.560 4.560 4.246 0.314 RESID 78 (S): N 116.300 116.300 117.092 -0.792 RESID 78 (S): HA 4.455 4.455 4.464 -0.009 RESID 79 (I): N 121.000 121.000 115.142 5.858 RESID 79 (I): HA 4.170 4.170 3.612 0.558 N HA C CA CB H RESID 61 (L): 4.553 0.196 ----- ----- ----- ----- RESID 62 (L): 4.389 -0.560 ----- ----- ----- ----- RESID 63 (G): -2.832 ----- ----- ----- ----- ----- RESID 64 (R): -1.993 -0.321 ----- ----- ----- ----- RESID 65 (I): -0.920 -0.376 ----- ----- ----- ----- RESID 66 (L): 0.695 -0.461 ----- ----- ----- ----- RESID 68 (Q): -2.724 -0.098 ----- ----- ----- ----- RESID 69 (L): -0.818 0.035 ----- ----- ----- ----- RESID 70 (V): 3.763 -0.613 ----- ----- ----- ----- RESID 71 (C): -2.989 0.018 ----- ----- ----- ----- RESID 72 (R): -1.892 -0.140 ----- ----- ----- ----- RESID 73 (L): -4.046 0.068 ----- ----- ----- ----- RESID 74 (V): -6.155 0.385 ----- ----- ----- ----- RESID 75 (L): -5.201 0.383 ----- ----- ----- ----- RESID 76 (R): -1.061 0.467 ----- ----- ----- ----- RESID 77 (C): 3.815 0.314 ----- ----- ----- ----- RESID 78 (S): -0.792 -0.009 ----- ----- ----- ----- RESID 79 (I): 5.858 0.558 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.540 ppm Count: 19 Average Difference: 0.216 +/- 3.630 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 20 Average Difference: 0.005 +/- 0.340 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): N 115.100 115.100 111.973 3.127 RESID 60 (T): HA 4.510 4.510 4.597 -0.087 RESID 61 (L): N 124.100 124.100 119.744 4.356 RESID 61 (L): HA 4.156 4.156 4.020 0.136 RESID 62 (L): N 117.900 117.900 112.474 5.426 RESID 62 (L): HA 4.020 4.020 4.621 -0.601 RESID 63 (G): N 104.700 104.700 105.706 -1.006 RESID 64 (R): N 117.200 117.200 119.286 -2.086 RESID 64 (R): HA 4.400 4.400 4.611 -0.211 RESID 65 (I): N 116.500 116.500 118.109 -1.609 RESID 65 (I): HA 4.092 4.092 4.429 -0.337 RESID 66 (L): N 119.700 119.700 118.909 0.791 RESID 66 (L): HA 4.245 4.245 4.636 -0.391 RESID 68 (Q): N 114.400 114.400 117.532 -3.132 RESID 68 (Q): HA 4.055 4.055 4.170 -0.115 RESID 69 (L): N 119.100 119.100 119.045 0.055 RESID 69 (L): HA 4.070 4.070 4.080 -0.010 RESID 70 (V): N 117.200 117.200 112.687 4.513 RESID 70 (V): HA 3.535 3.535 4.099 -0.564 RESID 71 (C): N 116.800 116.800 119.897 -3.097 RESID 71 (C): HA 4.660 4.660 4.699 -0.039 RESID 72 (R): N 117.200 117.200 118.253 -1.053 RESID 72 (R): HA 4.370 4.370 4.509 -0.139 RESID 73 (L): N 115.300 115.300 117.921 -2.621 RESID 73 (L): HA 4.445 4.445 4.388 0.057 RESID 74 (V): N 112.200 112.200 117.899 -5.699 RESID 74 (V): HA 4.350 4.350 3.924 0.426 RESID 75 (L): N 115.300 115.300 119.527 -4.227 RESID 75 (L): HA 4.445 4.445 4.011 0.434 RESID 76 (R): N 118.200 118.200 118.292 -0.092 RESID 76 (R): HA 4.475 4.475 4.002 0.473 RESID 77 (C): N 120.600 120.600 115.569 5.031 RESID 77 (C): HA 4.560 4.560 4.552 0.008 RESID 78 (S): N 116.300 116.300 117.893 -1.593 RESID 78 (S): HA 4.455 4.455 4.266 0.189 RESID 79 (I): N 121.000 121.000 118.978 2.022 RESID 79 (I): HA 4.170 4.170 4.200 -0.030 N HA C CA CB H RESID 61 (L): 4.356 0.136 ----- ----- ----- ----- RESID 62 (L): 5.426 -0.601 ----- ----- ----- ----- RESID 63 (G): -1.006 ----- ----- ----- ----- ----- RESID 64 (R): -2.086 -0.211 ----- ----- ----- ----- RESID 65 (I): -1.609 -0.337 ----- ----- ----- ----- RESID 66 (L): 0.791 -0.391 ----- ----- ----- ----- RESID 68 (Q): -3.132 -0.115 ----- ----- ----- ----- RESID 69 (L): 0.055 -0.010 ----- ----- ----- ----- RESID 70 (V): 4.513 -0.564 ----- ----- ----- ----- RESID 71 (C): -3.097 -0.039 ----- ----- ----- ----- RESID 72 (R): -1.053 -0.139 ----- ----- ----- ----- RESID 73 (L): -2.621 0.057 ----- ----- ----- ----- RESID 74 (V): -5.699 0.426 ----- ----- ----- ----- RESID 75 (L): -4.227 0.434 ----- ----- ----- ----- RESID 76 (R): -0.092 0.473 ----- ----- ----- ----- RESID 77 (C): 5.031 0.008 ----- ----- ----- ----- RESID 78 (S): -1.593 0.189 ----- ----- ----- ----- RESID 79 (I): 2.022 -0.030 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.218 ppm Count: 19 Average Difference: 0.047 +/- 3.306 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 20 Average Difference: 0.041 +/- 0.296 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): N 115.100 115.100 110.390 4.710 RESID 60 (T): HA 4.510 4.510 4.431 0.079 RESID 61 (L): N 124.100 124.100 121.376 2.724 RESID 61 (L): HA 4.156 4.156 3.994 0.162 RESID 62 (L): N 117.900 117.900 113.826 4.074 RESID 62 (L): HA 4.020 4.020 4.582 -0.562 RESID 63 (G): N 104.700 104.700 106.059 -1.359 RESID 64 (R): N 117.200 117.200 119.041 -1.841 RESID 64 (R): HA 4.400 4.400 4.693 -0.293 RESID 65 (I): N 116.500 116.500 117.260 -0.760 RESID 65 (I): HA 4.092 4.092 4.522 -0.430 RESID 66 (L): N 119.700 119.700 119.134 0.566 RESID 66 (L): HA 4.245 4.245 4.690 -0.445 RESID 68 (Q): N 114.400 114.400 117.843 -3.443 RESID 68 (Q): HA 4.055 4.055 4.179 -0.124 RESID 69 (L): N 119.100 119.100 118.916 0.184 RESID 69 (L): HA 4.070 4.070 4.063 0.007 RESID 70 (V): N 117.200 117.200 112.601 4.599 RESID 70 (V): HA 3.535 3.535 4.142 -0.607 RESID 71 (C): N 116.800 116.800 120.978 -4.178 RESID 71 (C): HA 4.660 4.660 4.684 -0.024 RESID 72 (R): N 117.200 117.200 119.410 -2.210 RESID 72 (R): HA 4.370 4.370 4.583 -0.213 RESID 73 (L): N 115.300 115.300 119.317 -4.017 RESID 73 (L): HA 4.445 4.445 4.511 -0.066 RESID 74 (V): N 112.200 112.200 118.498 -6.298 RESID 74 (V): HA 4.350 4.350 3.816 0.534 RESID 75 (L): N 115.300 115.300 120.298 -4.998 RESID 75 (L): HA 4.445 4.445 4.043 0.402 RESID 76 (R): N 118.200 118.200 119.111 -0.911 RESID 76 (R): HA 4.475 4.475 3.921 0.554 RESID 77 (C): N 120.600 120.600 118.094 2.506 RESID 77 (C): HA 4.560 4.560 4.439 0.121 RESID 78 (S): N 116.300 116.300 115.715 0.585 RESID 78 (S): HA 4.455 4.455 4.212 0.243 RESID 79 (I): N 121.000 121.000 119.521 1.479 RESID 79 (I): HA 4.170 4.170 4.107 0.063 N HA C CA CB H RESID 61 (L): 2.724 0.162 ----- ----- ----- ----- RESID 62 (L): 4.074 -0.562 ----- ----- ----- ----- RESID 63 (G): -1.359 ----- ----- ----- ----- ----- RESID 64 (R): -1.841 -0.293 ----- ----- ----- ----- RESID 65 (I): -0.760 -0.430 ----- ----- ----- ----- RESID 66 (L): 0.566 -0.445 ----- ----- ----- ----- RESID 68 (Q): -3.443 -0.124 ----- ----- ----- ----- RESID 69 (L): 0.184 0.007 ----- ----- ----- ----- RESID 70 (V): 4.599 -0.607 ----- ----- ----- ----- RESID 71 (C): -4.178 -0.024 ----- ----- ----- ----- RESID 72 (R): -2.210 -0.213 ----- ----- ----- ----- RESID 73 (L): -4.017 -0.066 ----- ----- ----- ----- RESID 74 (V): -6.298 0.534 ----- ----- ----- ----- RESID 75 (L): -4.998 0.402 ----- ----- ----- ----- RESID 76 (R): -0.911 0.554 ----- ----- ----- ----- RESID 77 (C): 2.506 0.121 ----- ----- ----- ----- RESID 78 (S): 0.585 0.243 ----- ----- ----- ----- RESID 79 (I): 1.479 0.063 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 19 Average Difference: 0.452 +/- 3.285 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 20 Average Difference: 0.023 +/- 0.332 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): N 115.100 115.100 112.164 2.936 RESID 60 (T): HA 4.510 4.510 4.423 0.087 RESID 61 (L): N 124.100 124.100 123.570 0.530 RESID 61 (L): HA 4.156 4.156 4.066 0.090 RESID 62 (L): N 117.900 117.900 113.522 4.378 RESID 62 (L): HA 4.020 4.020 4.846 -0.826 RESID 63 (G): N 104.700 104.700 106.208 -1.508 RESID 64 (R): N 117.200 117.200 118.933 -1.733 RESID 64 (R): HA 4.400 4.400 4.673 -0.273 RESID 65 (I): N 116.500 116.500 116.871 -0.371 RESID 65 (I): HA 4.092 4.092 4.264 -0.172 RESID 66 (L): N 119.700 119.700 119.080 0.620 RESID 66 (L): HA 4.245 4.245 4.585 -0.340 RESID 68 (Q): N 114.400 114.400 116.797 -2.397 RESID 68 (Q): HA 4.055 4.055 4.167 -0.112 RESID 69 (L): N 119.100 119.100 117.785 1.315 RESID 69 (L): HA 4.070 4.070 4.150 -0.080 RESID 70 (V): N 117.200 117.200 112.351 4.849 RESID 70 (V): HA 3.535 3.535 4.166 -0.631 RESID 71 (C): N 116.800 116.800 120.613 -3.813 RESID 71 (C): HA 4.660 4.660 4.645 0.015 RESID 72 (R): N 117.200 117.200 119.093 -1.893 RESID 72 (R): HA 4.370 4.370 4.441 -0.071 RESID 73 (L): N 115.300 115.300 118.218 -2.918 RESID 73 (L): HA 4.445 4.445 4.369 0.076 RESID 74 (V): N 112.200 112.200 118.059 -5.859 RESID 74 (V): HA 4.350 4.350 3.996 0.354 RESID 75 (L): N 115.300 115.300 121.395 -6.095 RESID 75 (L): HA 4.445 4.445 4.088 0.357 RESID 76 (R): N 118.200 118.200 116.590 1.610 RESID 76 (R): HA 4.475 4.475 4.276 0.199 RESID 77 (C): N 120.600 120.600 118.181 2.419 RESID 77 (C): HA 4.560 4.560 5.033 -0.473 RESID 78 (S): N 116.300 116.300 117.870 -1.570 RESID 78 (S): HA 4.455 4.455 4.282 0.173 RESID 79 (I): N 121.000 121.000 112.954 8.046 RESID 79 (I): HA 4.170 4.170 4.448 -0.278 N HA C CA CB H RESID 61 (L): 0.530 0.090 ----- ----- ----- ----- RESID 62 (L): 4.378 -0.826 ----- ----- ----- ----- RESID 63 (G): -1.508 ----- ----- ----- ----- ----- RESID 64 (R): -1.733 -0.273 ----- ----- ----- ----- RESID 65 (I): -0.371 -0.172 ----- ----- ----- ----- RESID 66 (L): 0.620 -0.340 ----- ----- ----- ----- RESID 68 (Q): -2.397 -0.112 ----- ----- ----- ----- RESID 69 (L): 1.315 -0.080 ----- ----- ----- ----- RESID 70 (V): 4.849 -0.631 ----- ----- ----- ----- RESID 71 (C): -3.813 0.015 ----- ----- ----- ----- RESID 72 (R): -1.893 -0.071 ----- ----- ----- ----- RESID 73 (L): -2.918 0.076 ----- ----- ----- ----- RESID 74 (V): -5.859 0.354 ----- ----- ----- ----- RESID 75 (L): -6.095 0.357 ----- ----- ----- ----- RESID 76 (R): 1.610 0.199 ----- ----- ----- ----- RESID 77 (C): 2.419 -0.473 ----- ----- ----- ----- RESID 78 (S): -1.570 0.173 ----- ----- ----- ----- RESID 79 (I): 8.046 -0.278 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.544 ppm Count: 19 Average Difference: 0.077 +/- 3.640 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 20 Average Difference: 0.088 +/- 0.311 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): N 115.100 115.100 111.096 4.004 RESID 60 (T): HA 4.510 4.510 4.620 -0.110 RESID 61 (L): N 124.100 124.100 119.659 4.441 RESID 61 (L): HA 4.156 4.156 3.992 0.164 RESID 62 (L): N 117.900 117.900 113.001 4.899 RESID 62 (L): HA 4.020 4.020 4.629 -0.609 RESID 63 (G): N 104.700 104.700 106.171 -1.471 RESID 64 (R): N 117.200 117.200 119.019 -1.819 RESID 64 (R): HA 4.400 4.400 4.677 -0.277 RESID 65 (I): N 116.500 116.500 118.139 -1.639 RESID 65 (I): HA 4.092 4.092 4.485 -0.393 RESID 66 (L): N 119.700 119.700 118.838 0.862 RESID 66 (L): HA 4.245 4.245 4.636 -0.391 RESID 68 (Q): N 114.400 114.400 117.708 -3.308 RESID 68 (Q): HA 4.055 4.055 4.166 -0.111 RESID 69 (L): N 119.100 119.100 119.278 -0.178 RESID 69 (L): HA 4.070 4.070 4.131 -0.061 RESID 70 (V): N 117.200 117.200 112.976 4.224 RESID 70 (V): HA 3.535 3.535 4.119 -0.584 RESID 71 (C): N 116.800 116.800 119.905 -3.105 RESID 71 (C): HA 4.660 4.660 4.651 0.009 RESID 72 (R): N 117.200 117.200 120.286 -3.086 RESID 72 (R): HA 4.370 4.370 4.154 0.216 RESID 73 (L): N 115.300 115.300 116.864 -1.564 RESID 73 (L): HA 4.445 4.445 4.326 0.119 RESID 74 (V): N 112.200 112.200 116.547 -4.347 RESID 74 (V): HA 4.350 4.350 3.991 0.359 RESID 75 (L): N 115.300 115.300 120.741 -5.441 RESID 75 (L): HA 4.445 4.445 4.013 0.432 RESID 76 (R): N 118.200 118.200 118.809 -0.609 RESID 76 (R): HA 4.475 4.475 4.207 0.268 RESID 77 (C): N 120.600 120.600 116.518 4.082 RESID 77 (C): HA 4.560 4.560 4.917 -0.357 RESID 78 (S): N 116.300 116.300 117.339 -1.039 RESID 78 (S): HA 4.455 4.455 4.264 0.191 RESID 79 (I): N 121.000 121.000 113.182 7.818 RESID 79 (I): HA 4.170 4.170 4.343 -0.173 N HA C CA CB H RESID 61 (L): 4.441 0.164 ----- ----- ----- ----- RESID 62 (L): 4.899 -0.609 ----- ----- ----- ----- RESID 63 (G): -1.471 ----- ----- ----- ----- ----- RESID 64 (R): -1.819 -0.277 ----- ----- ----- ----- RESID 65 (I): -1.639 -0.393 ----- ----- ----- ----- RESID 66 (L): 0.862 -0.391 ----- ----- ----- ----- RESID 68 (Q): -3.308 -0.111 ----- ----- ----- ----- RESID 69 (L): -0.178 -0.061 ----- ----- ----- ----- RESID 70 (V): 4.224 -0.584 ----- ----- ----- ----- RESID 71 (C): -3.105 0.009 ----- ----- ----- ----- RESID 72 (R): -3.086 0.216 ----- ----- ----- ----- RESID 73 (L): -1.564 0.119 ----- ----- ----- ----- RESID 74 (V): -4.347 0.359 ----- ----- ----- ----- RESID 75 (L): -5.441 0.432 ----- ----- ----- ----- RESID 76 (R): -0.609 0.268 ----- ----- ----- ----- RESID 77 (C): 4.082 -0.357 ----- ----- ----- ----- RESID 78 (S): -1.039 0.191 ----- ----- ----- ----- RESID 79 (I): 7.818 -0.173 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.604 ppm Count: 19 Average Difference: -0.143 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 20 Average Difference: 0.058 +/- 0.303 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): N 115.100 115.100 111.868 3.232 RESID 60 (T): HA 4.510 4.510 4.605 -0.095 RESID 61 (L): N 124.100 124.100 119.906 4.194 RESID 61 (L): HA 4.156 4.156 4.002 0.154 RESID 62 (L): N 117.900 117.900 112.082 5.818 RESID 62 (L): HA 4.020 4.020 4.523 -0.503 RESID 63 (G): N 104.700 104.700 105.671 -0.971 RESID 64 (R): N 117.200 117.200 118.672 -1.472 RESID 64 (R): HA 4.400 4.400 4.630 -0.230 RESID 65 (I): N 116.500 116.500 118.551 -2.051 RESID 65 (I): HA 4.092 4.092 4.532 -0.440 RESID 66 (L): N 119.700 119.700 119.010 0.690 RESID 66 (L): HA 4.245 4.245 4.648 -0.403 RESID 68 (Q): N 114.400 114.400 118.197 -3.797 RESID 68 (Q): HA 4.055 4.055 4.193 -0.138 RESID 69 (L): N 119.100 119.100 119.089 0.011 RESID 69 (L): HA 4.070 4.070 4.083 -0.013 RESID 70 (V): N 117.200 117.200 112.357 4.843 RESID 70 (V): HA 3.535 3.535 4.095 -0.560 RESID 71 (C): N 116.800 116.800 119.271 -2.471 RESID 71 (C): HA 4.660 4.660 4.623 0.037 RESID 72 (R): N 117.200 117.200 120.083 -2.883 RESID 72 (R): HA 4.370 4.370 4.189 0.181 RESID 73 (L): N 115.300 115.300 117.189 -1.889 RESID 73 (L): HA 4.445 4.445 4.368 0.077 RESID 74 (V): N 112.200 112.200 118.522 -6.322 RESID 74 (V): HA 4.350 4.350 4.020 0.330 RESID 75 (L): N 115.300 115.300 121.459 -6.159 RESID 75 (L): HA 4.445 4.445 4.092 0.353 RESID 76 (R): N 118.200 118.200 120.182 -1.982 RESID 76 (R): HA 4.475 4.475 4.004 0.471 RESID 77 (C): N 120.600 120.600 116.819 3.781 RESID 77 (C): HA 4.560 4.560 4.303 0.257 RESID 78 (S): N 116.300 116.300 116.369 -0.069 RESID 78 (S): HA 4.455 4.455 4.307 0.148 RESID 79 (I): N 121.000 121.000 120.437 0.563 RESID 79 (I): HA 4.170 4.170 4.093 0.077 N HA C CA CB H RESID 61 (L): 4.194 0.154 ----- ----- ----- ----- RESID 62 (L): 5.818 -0.503 ----- ----- ----- ----- RESID 63 (G): -0.971 ----- ----- ----- ----- ----- RESID 64 (R): -1.472 -0.230 ----- ----- ----- ----- RESID 65 (I): -2.051 -0.440 ----- ----- ----- ----- RESID 66 (L): 0.690 -0.403 ----- ----- ----- ----- RESID 68 (Q): -3.797 -0.138 ----- ----- ----- ----- RESID 69 (L): 0.011 -0.013 ----- ----- ----- ----- RESID 70 (V): 4.843 -0.560 ----- ----- ----- ----- RESID 71 (C): -2.471 0.037 ----- ----- ----- ----- RESID 72 (R): -2.883 0.181 ----- ----- ----- ----- RESID 73 (L): -1.889 0.077 ----- ----- ----- ----- RESID 74 (V): -6.322 0.330 ----- ----- ----- ----- RESID 75 (L): -6.159 0.353 ----- ----- ----- ----- RESID 76 (R): -1.982 0.471 ----- ----- ----- ----- RESID 77 (C): 3.781 0.257 ----- ----- ----- ----- RESID 78 (S): -0.069 0.148 ----- ----- ----- ----- RESID 79 (I): 0.563 0.077 ----- ----- ----- ----- DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 19 Average Difference: 0.365 +/- 3.492 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 20 Average Difference: 0.008 +/- 0.293 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