For BMRB entry 18175: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 174.998 -4.298 RESID 16 (K): CA 52.700 52.700 56.481 -3.781 RESID 16 (K): CB 34.400 34.400 33.156 1.244 RESID 18 (V): C 170.200 170.200 174.662 -4.462 RESID 18 (V): CA 58.200 58.200 62.157 -3.957 RESID 18 (V): CB 32.600 32.600 34.350 -1.750 RESID 19 (F): C 170.800 170.800 173.734 -2.934 RESID 19 (F): CA 53.100 53.100 56.849 -3.749 RESID 19 (F): CB 41.000 41.000 41.277 -0.277 RESID 21 (A): C 171.800 171.800 174.748 -2.948 RESID 21 (A): CA 47.800 47.800 51.359 -3.559 RESID 21 (A): CB 20.600 20.600 21.011 -0.411 RESID 22 (E): C 170.700 170.700 175.632 -4.932 RESID 22 (E): CA 52.600 52.600 55.512 -2.912 RESID 22 (E): CB 34.400 34.400 31.357 3.043 RESID 23 (N): C 171.000 171.000 175.982 -4.982 RESID 23 (N): CA 49.600 49.600 52.687 -3.087 RESID 23 (N): CB 39.600 39.600 39.551 0.049 RESID 28 (K): C 173.300 173.300 176.307 -3.007 RESID 28 (K): CA 53.500 53.500 56.684 -3.184 RESID 28 (K): CB 29.800 29.800 33.236 -3.436 RESID 30 (A): C 172.600 172.600 176.229 -3.629 RESID 30 (A): CA 48.400 48.400 51.983 -3.583 RESID 30 (A): CB 20.100 20.100 19.804 0.296 RESID 31 (I): C 171.500 171.500 174.251 -2.751 RESID 31 (I): CA 57.300 57.300 60.474 -3.174 RESID 31 (I): CB 39.000 39.000 39.901 -0.901 RESID 32 (I): C 171.700 171.700 174.167 -2.467 RESID 32 (I): CA 56.400 56.400 60.401 -4.001 RESID 32 (I): CB 39.200 39.200 40.528 -1.328 RESID 34 (L): C 171.200 171.200 174.961 -3.761 RESID 34 (L): CA 51.100 51.100 54.090 -2.990 RESID 34 (L): CB 43.700 43.700 44.448 -0.748 RESID 35 (M): C 171.300 171.300 174.661 -3.361 RESID 35 (M): CA 52.000 52.000 55.060 -3.060 RESID 35 (M): CB 33.800 33.800 33.867 -0.067 RESID 36 (V): C 171.500 171.500 176.718 -5.218 RESID 36 (V): CA 57.500 57.500 61.489 -3.989 RESID 36 (V): CB 32.200 32.200 33.501 -1.301 RESID 38 (G): C 168.000 168.000 174.228 -6.228 RESID 38 (G): CA 42.800 42.800 44.514 -1.714 RESID 39 (V): C 172.100 172.100 176.253 -4.153 RESID 39 (V): CA 58.700 58.700 62.195 -3.495 RESID 39 (V): CB 31.200 31.200 32.406 -1.206 N HA C CA CB H RESID 18 (V): ----- ----- -4.462 -3.957 -1.750 ----- RESID 19 (F): ----- ----- -2.934 -3.749 -0.277 ----- RESID 21 (A): ----- ----- -2.948 -3.559 -0.411 ----- RESID 22 (E): ----- ----- -4.932 -2.912 3.043 ----- RESID 23 (N): ----- ----- -4.982 -3.087 0.049 ----- RESID 28 (K): ----- ----- -3.007 -3.184 -3.436 ----- RESID 30 (A): ----- ----- -3.629 -3.583 0.296 ----- RESID 31 (I): ----- ----- -2.751 -3.174 -0.901 ----- RESID 32 (I): ----- ----- -2.467 -4.001 -1.328 ----- RESID 34 (L): ----- ----- -3.761 -2.990 -0.748 ----- RESID 35 (M): ----- ----- -3.361 -3.060 -0.067 ----- RESID 36 (V): ----- ----- -5.218 -3.989 -1.301 ----- RESID 38 (G): ----- ----- -6.228 -1.714 ----- ----- RESID 39 (V): ----- ----- -4.153 -3.495 -1.206 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.078 ppm Count: 15 Average Difference: 3.942 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 3.397 ppm Count: 15 Average Difference: 3.349 +/- 0.590 ppm DATA CS_STAT_INFO CB RMS: 1.519 ppm Count: 14 Average Difference: 0.485 +/- 1.494 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 16 (K): C 170.700 170.700 175.637 -4.937 RESID 16 (K): CA 52.700 52.700 56.099 -3.399 RESID 16 (K): CB 34.400 34.400 33.064 1.336 RESID 18 (V): C 170.200 170.200 174.699 -4.499 RESID 18 (V): CA 58.200 58.200 62.404 -4.204 RESID 18 (V): CB 32.600 32.600 34.562 -1.962 RESID 19 (F): C 170.800 170.800 173.471 -2.671 RESID 19 (F): CA 53.100 53.100 56.525 -3.425 RESID 19 (F): CB 41.000 41.000 41.343 -0.343 RESID 21 (A): C 171.800 171.800 174.632 -2.832 RESID 21 (A): CA 47.800 47.800 51.325 -3.525 RESID 21 (A): CB 20.600 20.600 20.852 -0.252 RESID 22 (E): C 170.700 170.700 175.180 -4.480 RESID 22 (E): CA 52.600 52.600 55.648 -3.048 RESID 22 (E): CB 34.400 34.400 31.716 2.684 RESID 23 (N): C 171.000 171.000 174.903 -3.903 RESID 23 (N): CA 49.600 49.600 52.508 -2.908 RESID 23 (N): CB 39.600 39.600 39.392 0.207 RESID 28 (K): C 173.300 173.300 177.579 -4.279 RESID 28 (K): CA 53.500 53.500 58.302 -4.802 RESID 28 (K): CB 29.800 29.800 31.480 -1.679 RESID 30 (A): C 172.600 172.600 175.968 -3.368 RESID 30 (A): CA 48.400 48.400 51.480 -3.080 RESID 30 (A): CB 20.100 20.100 20.416 -0.316 RESID 31 (I): C 171.500 171.500 174.465 -2.965 RESID 31 (I): CA 57.300 57.300 60.533 -3.233 RESID 31 (I): CB 39.000 39.000 40.554 -1.554 RESID 32 (I): C 171.700 171.700 173.983 -2.283 RESID 32 (I): CA 56.400 56.400 60.847 -4.447 RESID 32 (I): CB 39.200 39.200 40.731 -1.531 RESID 34 (L): C 171.200 171.200 175.402 -4.202 RESID 34 (L): CA 51.100 51.100 54.099 -2.999 RESID 34 (L): CB 43.700 43.700 44.257 -0.557 RESID 35 (M): C 171.300 171.300 175.193 -3.893 RESID 35 (M): CA 52.000 52.000 54.871 -2.871 RESID 35 (M): CB 33.800 33.800 34.880 -1.081 RESID 36 (V): C 171.500 171.500 176.951 -5.451 RESID 36 (V): CA 57.500 57.500 61.674 -4.174 RESID 36 (V): CB 32.200 32.200 32.149 0.051 RESID 38 (G): C 168.000 168.000 174.349 -6.349 RESID 38 (G): CA 42.800 42.800 44.615 -1.815 RESID 39 (V): C 172.100 172.100 174.821 -2.721 RESID 39 (V): CA 58.700 58.700 61.625 -2.925 RESID 39 (V): CB 31.200 31.200 32.450 -1.250 N HA C CA CB H RESID 18 (V): ----- ----- -4.499 -4.204 -1.962 ----- RESID 19 (F): ----- ----- -2.671 -3.425 -0.343 ----- RESID 21 (A): ----- ----- -2.832 -3.525 -0.252 ----- RESID 22 (E): ----- ----- -4.480 -3.048 2.684 ----- RESID 23 (N): ----- ----- -3.903 -2.908 0.207 ----- RESID 28 (K): ----- ----- -4.279 -4.802 -1.679 ----- RESID 30 (A): ----- ----- -3.368 -3.080 -0.316 ----- RESID 31 (I): ----- ----- -2.965 -3.233 -1.554 ----- RESID 32 (I): ----- ----- -2.283 -4.447 -1.531 ----- RESID 34 (L): ----- ----- -4.202 -2.999 -0.557 ----- RESID 35 (M): ----- ----- -3.893 -2.871 -1.081 ----- RESID 36 (V): ----- ----- -5.451 -4.174 0.051 ----- RESID 38 (G): ----- ----- -6.349 -1.815 ----- ----- RESID 39 (V): ----- ----- -2.721 -2.925 -1.250 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.074 ppm Count: 15 Average Difference: 3.922 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 3.468 ppm Count: 15 Average Difference: 3.390 +/- 0.756 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 14 Average Difference: 0.446 +/- 1.271 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 16 (K): C 170.700 170.700 175.300 -4.600 RESID 16 (K): CA 52.700 52.700 56.199 -3.499 RESID 16 (K): CB 34.400 34.400 32.722 1.678 RESID 18 (V): C 170.200 170.200 174.657 -4.457 RESID 18 (V): CA 58.200 58.200 62.331 -4.131 RESID 18 (V): CB 32.600 32.600 34.471 -1.871 RESID 19 (F): C 170.800 170.800 173.552 -2.752 RESID 19 (F): CA 53.100 53.100 56.828 -3.728 RESID 19 (F): CB 41.000 41.000 41.465 -0.465 RESID 21 (A): C 171.800 171.800 174.681 -2.881 RESID 21 (A): CA 47.800 47.800 51.399 -3.599 RESID 21 (A): CB 20.600 20.600 21.429 -0.829 RESID 22 (E): C 170.700 170.700 175.097 -4.397 RESID 22 (E): CA 52.600 52.600 56.092 -3.492 RESID 22 (E): CB 34.400 34.400 31.139 3.261 RESID 23 (N): C 171.000 171.000 175.125 -4.125 RESID 23 (N): CA 49.600 49.600 52.850 -3.250 RESID 23 (N): CB 39.600 39.600 40.444 -0.844 RESID 28 (K): C 173.300 173.300 177.646 -4.346 RESID 28 (K): CA 53.500 53.500 56.619 -3.119 RESID 28 (K): CB 29.800 29.800 32.580 -2.780 RESID 30 (A): C 172.600 172.600 175.725 -3.125 RESID 30 (A): CA 48.400 48.400 51.592 -3.192 RESID 30 (A): CB 20.100 20.100 20.287 -0.187 RESID 31 (I): C 171.500 171.500 174.315 -2.815 RESID 31 (I): CA 57.300 57.300 60.770 -3.470 RESID 31 (I): CB 39.000 39.000 40.359 -1.359 RESID 32 (I): C 171.700 171.700 173.885 -2.185 RESID 32 (I): CA 56.400 56.400 60.724 -4.324 RESID 32 (I): CB 39.200 39.200 40.690 -1.490 RESID 34 (L): C 171.200 171.200 175.212 -4.012 RESID 34 (L): CA 51.100 51.100 54.162 -3.062 RESID 34 (L): CB 43.700 43.700 44.203 -0.503 RESID 35 (M): C 171.300 171.300 175.152 -3.852 RESID 35 (M): CA 52.000 52.000 54.975 -2.975 RESID 35 (M): CB 33.800 33.800 34.206 -0.406 RESID 36 (V): C 171.500 171.500 176.338 -4.838 RESID 36 (V): CA 57.500 57.500 61.751 -4.251 RESID 36 (V): CB 32.200 32.200 33.762 -1.562 RESID 38 (G): C 168.000 168.000 174.764 -6.764 RESID 38 (G): CA 42.800 42.800 44.920 -2.120 RESID 39 (V): C 172.100 172.100 175.762 -3.662 RESID 39 (V): CA 58.700 58.700 62.661 -3.961 RESID 39 (V): CB 31.200 31.200 32.505 -1.305 N HA C CA CB H RESID 18 (V): ----- ----- -4.457 -4.131 -1.871 ----- RESID 19 (F): ----- ----- -2.752 -3.728 -0.465 ----- RESID 21 (A): ----- ----- -2.881 -3.599 -0.829 ----- RESID 22 (E): ----- ----- -4.397 -3.492 3.261 ----- RESID 23 (N): ----- ----- -4.125 -3.250 -0.844 ----- RESID 28 (K): ----- ----- -4.346 -3.119 -2.780 ----- RESID 30 (A): ----- ----- -3.125 -3.192 -0.187 ----- RESID 31 (I): ----- ----- -2.815 -3.470 -1.359 ----- RESID 32 (I): ----- ----- -2.185 -4.324 -1.490 ----- RESID 34 (L): ----- ----- -4.012 -3.062 -0.503 ----- RESID 35 (M): ----- ----- -3.852 -2.975 -0.406 ----- RESID 36 (V): ----- ----- -4.838 -4.251 -1.562 ----- RESID 38 (G): ----- ----- -6.764 -2.120 ----- ----- RESID 39 (V): ----- ----- -3.662 -3.961 -1.305 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.067 ppm Count: 15 Average Difference: 3.921 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 3.522 ppm Count: 15 Average Difference: 3.478 +/- 0.572 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 14 Average Difference: 0.619 +/- 1.509 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 16 (K): C 170.700 170.700 175.206 -4.506 RESID 16 (K): CA 52.700 52.700 56.220 -3.520 RESID 16 (K): CB 34.400 34.400 33.352 1.048 RESID 18 (V): C 170.200 170.200 174.626 -4.426 RESID 18 (V): CA 58.200 58.200 62.211 -4.011 RESID 18 (V): CB 32.600 32.600 34.672 -2.071 RESID 19 (F): C 170.800 170.800 173.414 -2.614 RESID 19 (F): CA 53.100 53.100 56.620 -3.520 RESID 19 (F): CB 41.000 41.000 41.593 -0.593 RESID 21 (A): C 171.800 171.800 175.475 -3.675 RESID 21 (A): CA 47.800 47.800 51.509 -3.709 RESID 21 (A): CB 20.600 20.600 20.803 -0.203 RESID 22 (E): C 170.700 170.700 175.219 -4.519 RESID 22 (E): CA 52.600 52.600 55.736 -3.136 RESID 22 (E): CB 34.400 34.400 32.228 2.171 RESID 23 (N): C 171.000 171.000 175.765 -4.765 RESID 23 (N): CA 49.600 49.600 52.638 -3.038 RESID 23 (N): CB 39.600 39.600 39.976 -0.376 RESID 28 (K): C 173.300 173.300 175.270 -1.970 RESID 28 (K): CA 53.500 53.500 55.723 -2.223 RESID 28 (K): CB 29.800 29.800 32.313 -2.513 RESID 30 (A): C 172.600 172.600 176.620 -4.020 RESID 30 (A): CA 48.400 48.400 51.845 -3.445 RESID 30 (A): CB 20.100 20.100 19.994 0.107 RESID 31 (I): C 171.500 171.500 175.169 -3.669 RESID 31 (I): CA 57.300 57.300 61.005 -3.705 RESID 31 (I): CB 39.000 39.000 40.510 -1.510 RESID 32 (I): C 171.700 171.700 174.219 -2.519 RESID 32 (I): CA 56.400 56.400 61.010 -4.610 RESID 32 (I): CB 39.200 39.200 40.951 -1.751 RESID 34 (L): C 171.200 171.200 175.493 -4.293 RESID 34 (L): CA 51.100 51.100 54.058 -2.958 RESID 34 (L): CB 43.700 43.700 44.193 -0.493 RESID 35 (M): C 171.300 171.300 175.162 -3.862 RESID 35 (M): CA 52.000 52.000 54.973 -2.973 RESID 35 (M): CB 33.800 33.800 34.572 -0.771 RESID 36 (V): C 171.500 171.500 176.909 -5.409 RESID 36 (V): CA 57.500 57.500 61.887 -4.387 RESID 36 (V): CB 32.200 32.200 32.770 -0.570 RESID 38 (G): C 168.000 168.000 174.419 -6.419 RESID 38 (G): CA 42.800 42.800 44.397 -1.597 RESID 39 (V): C 172.100 172.100 174.948 -2.848 RESID 39 (V): CA 58.700 58.700 62.543 -3.843 RESID 39 (V): CB 31.200 31.200 31.899 -0.699 N HA C CA CB H RESID 18 (V): ----- ----- -4.426 -4.011 -2.071 ----- RESID 19 (F): ----- ----- -2.614 -3.520 -0.593 ----- RESID 21 (A): ----- ----- -3.675 -3.709 -0.203 ----- RESID 22 (E): ----- ----- -4.519 -3.136 2.171 ----- RESID 23 (N): ----- ----- -4.765 -3.038 -0.376 ----- RESID 28 (K): ----- ----- -1.970 -2.223 -2.513 ----- RESID 30 (A): ----- ----- -4.020 -3.445 0.107 ----- RESID 31 (I): ----- ----- -3.669 -3.705 -1.510 ----- RESID 32 (I): ----- ----- -2.519 -4.610 -1.751 ----- RESID 34 (L): ----- ----- -4.293 -2.958 -0.493 ----- RESID 35 (M): ----- ----- -3.862 -2.973 -0.771 ----- RESID 36 (V): ----- ----- -5.409 -4.387 -0.570 ----- RESID 38 (G): ----- ----- -6.419 -1.597 ----- ----- RESID 39 (V): ----- ----- -2.848 -3.843 -0.699 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.124 ppm Count: 15 Average Difference: 3.968 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 3.460 ppm Count: 15 Average Difference: 3.378 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 1.308 ppm Count: 14 Average Difference: 0.587 +/- 1.213 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 16 (K): C 170.700 170.700 175.209 -4.509 RESID 16 (K): CA 52.700 52.700 56.091 -3.391 RESID 16 (K): CB 34.400 34.400 32.541 1.859 RESID 18 (V): C 170.200 170.200 174.347 -4.147 RESID 18 (V): CA 58.200 58.200 61.507 -3.307 RESID 18 (V): CB 32.600 32.600 34.567 -1.967 RESID 19 (F): C 170.800 170.800 173.570 -2.770 RESID 19 (F): CA 53.100 53.100 56.806 -3.706 RESID 19 (F): CB 41.000 41.000 41.208 -0.208 RESID 21 (A): C 171.800 171.800 174.650 -2.850 RESID 21 (A): CA 47.800 47.800 51.213 -3.413 RESID 21 (A): CB 20.600 20.600 21.255 -0.655 RESID 22 (E): C 170.700 170.700 175.220 -4.520 RESID 22 (E): CA 52.600 52.600 55.965 -3.365 RESID 22 (E): CB 34.400 34.400 30.937 3.463 RESID 23 (N): C 171.000 171.000 174.215 -3.215 RESID 23 (N): CA 49.600 49.600 52.625 -3.025 RESID 23 (N): CB 39.600 39.600 39.163 0.437 RESID 28 (K): C 173.300 173.300 175.016 -1.716 RESID 28 (K): CA 53.500 53.500 56.078 -2.578 RESID 28 (K): CB 29.800 29.800 33.871 -4.071 RESID 30 (A): C 172.600 172.600 176.476 -3.876 RESID 30 (A): CA 48.400 48.400 51.559 -3.159 RESID 30 (A): CB 20.100 20.100 19.686 0.414 RESID 31 (I): C 171.500 171.500 174.279 -2.779 RESID 31 (I): CA 57.300 57.300 60.135 -2.835 RESID 31 (I): CB 39.000 39.000 39.625 -0.625 RESID 32 (I): C 171.700 171.700 174.042 -2.342 RESID 32 (I): CA 56.400 56.400 60.398 -3.998 RESID 32 (I): CB 39.200 39.200 40.526 -1.326 RESID 34 (L): C 171.200 171.200 175.531 -4.331 RESID 34 (L): CA 51.100 51.100 54.071 -2.971 RESID 34 (L): CB 43.700 43.700 44.126 -0.426 RESID 35 (M): C 171.300 171.300 174.807 -3.507 RESID 35 (M): CA 52.000 52.000 55.296 -3.296 RESID 35 (M): CB 33.800 33.800 34.356 -0.556 RESID 36 (V): C 171.500 171.500 176.909 -5.409 RESID 36 (V): CA 57.500 57.500 61.966 -4.466 RESID 36 (V): CB 32.200 32.200 33.019 -0.819 RESID 38 (G): C 168.000 168.000 174.586 -6.586 RESID 38 (G): CA 42.800 42.800 45.404 -2.604 RESID 39 (V): C 172.100 172.100 176.239 -4.139 RESID 39 (V): CA 58.700 58.700 62.111 -3.411 RESID 39 (V): CB 31.200 31.200 33.255 -2.055 N HA C CA CB H RESID 18 (V): ----- ----- -4.147 -3.307 -1.967 ----- RESID 19 (F): ----- ----- -2.770 -3.706 -0.208 ----- RESID 21 (A): ----- ----- -2.850 -3.413 -0.655 ----- RESID 22 (E): ----- ----- -4.520 -3.365 3.463 ----- RESID 23 (N): ----- ----- -3.215 -3.025 0.437 ----- RESID 28 (K): ----- ----- -1.716 -2.578 -4.071 ----- RESID 30 (A): ----- ----- -3.876 -3.159 0.414 ----- RESID 31 (I): ----- ----- -2.779 -2.835 -0.625 ----- RESID 32 (I): ----- ----- -2.342 -3.998 -1.326 ----- RESID 34 (L): ----- ----- -4.331 -2.971 -0.426 ----- RESID 35 (M): ----- ----- -3.507 -3.296 -0.556 ----- RESID 36 (V): ----- ----- -5.409 -4.466 -0.819 ----- RESID 38 (G): ----- ----- -6.586 -2.604 ----- ----- RESID 39 (V): ----- ----- -4.139 -3.411 -2.055 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.967 ppm Count: 15 Average Difference: 3.780 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 3.337 ppm Count: 15 Average Difference: 3.302 +/- 0.498 ppm DATA CS_STAT_INFO CB RMS: 1.778 ppm Count: 14 Average Difference: 0.467 +/- 1.780 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 16 (K): C 170.700 170.700 175.233 -4.533 RESID 16 (K): CA 52.700 52.700 56.473 -3.773 RESID 16 (K): CB 34.400 34.400 33.241 1.159 RESID 18 (V): C 170.200 170.200 174.509 -4.309 RESID 18 (V): CA 58.200 58.200 61.870 -3.670 RESID 18 (V): CB 32.600 32.600 34.825 -2.225 RESID 19 (F): C 170.800 170.800 173.475 -2.675 RESID 19 (F): CA 53.100 53.100 56.761 -3.661 RESID 19 (F): CB 41.000 41.000 41.246 -0.246 RESID 21 (A): C 171.800 171.800 174.932 -3.132 RESID 21 (A): CA 47.800 47.800 51.207 -3.407 RESID 21 (A): CB 20.600 20.600 21.760 -1.160 RESID 22 (E): C 170.700 170.700 174.890 -4.190 RESID 22 (E): CA 52.600 52.600 55.878 -3.278 RESID 22 (E): CB 34.400 34.400 32.041 2.359 RESID 23 (N): C 171.000 171.000 174.997 -3.997 RESID 23 (N): CA 49.600 49.600 52.601 -3.001 RESID 23 (N): CB 39.600 39.600 39.586 0.014 RESID 28 (K): C 173.300 173.300 175.964 -2.664 RESID 28 (K): CA 53.500 53.500 56.541 -3.041 RESID 28 (K): CB 29.800 29.800 32.497 -2.697 RESID 30 (A): C 172.600 172.600 176.283 -3.683 RESID 30 (A): CA 48.400 48.400 51.769 -3.369 RESID 30 (A): CB 20.100 20.100 20.222 -0.122 RESID 31 (I): C 171.500 171.500 174.248 -2.748 RESID 31 (I): CA 57.300 57.300 60.615 -3.315 RESID 31 (I): CB 39.000 39.000 40.130 -1.130 RESID 32 (I): C 171.700 171.700 174.925 -3.225 RESID 32 (I): CA 56.400 56.400 60.919 -4.519 RESID 32 (I): CB 39.200 39.200 40.550 -1.350 RESID 34 (L): C 171.200 171.200 175.680 -4.480 RESID 34 (L): CA 51.100 51.100 54.132 -3.032 RESID 34 (L): CB 43.700 43.700 43.859 -0.159 RESID 35 (M): C 171.300 171.300 175.651 -4.351 RESID 35 (M): CA 52.000 52.000 54.788 -2.788 RESID 35 (M): CB 33.800 33.800 35.377 -1.577 RESID 36 (V): C 171.500 171.500 175.769 -4.269 RESID 36 (V): CA 57.500 57.500 62.040 -4.540 RESID 36 (V): CB 32.200 32.200 31.892 0.308 RESID 38 (G): C 168.000 168.000 174.423 -6.423 RESID 38 (G): CA 42.800 42.800 44.925 -2.125 RESID 39 (V): C 172.100 172.100 175.424 -3.324 RESID 39 (V): CA 58.700 58.700 61.489 -2.789 RESID 39 (V): CB 31.200 31.200 33.117 -1.917 N HA C CA CB H RESID 18 (V): ----- ----- -4.309 -3.670 -2.225 ----- RESID 19 (F): ----- ----- -2.675 -3.661 -0.246 ----- RESID 21 (A): ----- ----- -3.132 -3.407 -1.160 ----- RESID 22 (E): ----- ----- -4.190 -3.278 2.359 ----- RESID 23 (N): ----- ----- -3.997 -3.001 0.014 ----- RESID 28 (K): ----- ----- -2.664 -3.041 -2.697 ----- RESID 30 (A): ----- ----- -3.683 -3.369 -0.122 ----- RESID 31 (I): ----- ----- -2.748 -3.315 -1.130 ----- RESID 32 (I): ----- ----- -3.225 -4.519 -1.350 ----- RESID 34 (L): ----- ----- -4.480 -3.032 -0.159 ----- RESID 35 (M): ----- ----- -4.351 -2.788 -1.577 ----- RESID 36 (V): ----- ----- -4.269 -4.540 0.308 ----- RESID 38 (G): ----- ----- -6.423 -2.125 ----- ----- RESID 39 (V): ----- ----- -3.324 -2.789 -1.917 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.981 ppm Count: 15 Average Difference: 3.867 +/- 0.981 ppm DATA CS_STAT_INFO CA RMS: 3.409 ppm Count: 15 Average Difference: 3.354 +/- 0.634 ppm DATA CS_STAT_INFO CB RMS: 1.462 ppm Count: 14 Average Difference: 0.625 +/- 1.372 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 16 (K): C 170.700 170.700 174.905 -4.205 RESID 16 (K): CA 52.700 52.700 56.517 -3.817 RESID 16 (K): CB 34.400 34.400 33.049 1.351 RESID 18 (V): C 170.200 170.200 174.504 -4.304 RESID 18 (V): CA 58.200 58.200 61.914 -3.714 RESID 18 (V): CB 32.600 32.600 35.033 -2.433 RESID 19 (F): C 170.800 170.800 173.409 -2.609 RESID 19 (F): CA 53.100 53.100 56.644 -3.544 RESID 19 (F): CB 41.000 41.000 41.123 -0.123 RESID 21 (A): C 171.800 171.800 175.348 -3.548 RESID 21 (A): CA 47.800 47.800 51.738 -3.938 RESID 21 (A): CB 20.600 20.600 20.891 -0.291 RESID 22 (E): C 170.700 170.700 175.165 -4.465 RESID 22 (E): CA 52.600 52.600 56.221 -3.621 RESID 22 (E): CB 34.400 34.400 32.294 2.106 RESID 23 (N): C 171.000 171.000 175.948 -4.948 RESID 23 (N): CA 49.600 49.600 52.814 -3.214 RESID 23 (N): CB 39.600 39.600 39.392 0.208 RESID 28 (K): C 173.300 173.300 175.885 -2.585 RESID 28 (K): CA 53.500 53.500 57.191 -3.691 RESID 28 (K): CB 29.800 29.800 32.422 -2.622 RESID 30 (A): C 172.600 172.600 176.669 -4.069 RESID 30 (A): CA 48.400 48.400 51.864 -3.464 RESID 30 (A): CB 20.100 20.100 19.822 0.278 RESID 31 (I): C 171.500 171.500 175.225 -3.725 RESID 31 (I): CA 57.300 57.300 61.063 -3.763 RESID 31 (I): CB 39.000 39.000 40.603 -1.603 RESID 32 (I): C 171.700 171.700 174.179 -2.479 RESID 32 (I): CA 56.400 56.400 61.006 -4.606 RESID 32 (I): CB 39.200 39.200 40.961 -1.761 RESID 34 (L): C 171.200 171.200 175.280 -4.080 RESID 34 (L): CA 51.100 51.100 54.024 -2.924 RESID 34 (L): CB 43.700 43.700 44.188 -0.488 RESID 35 (M): C 171.300 171.300 174.636 -3.336 RESID 35 (M): CA 52.000 52.000 54.742 -2.741 RESID 35 (M): CB 33.800 33.800 34.347 -0.547 RESID 36 (V): C 171.500 171.500 176.869 -5.369 RESID 36 (V): CA 57.500 57.500 61.715 -4.215 RESID 36 (V): CB 32.200 32.200 33.039 -0.840 RESID 38 (G): C 168.000 168.000 174.950 -6.950 RESID 38 (G): CA 42.800 42.800 44.576 -1.776 RESID 39 (V): C 172.100 172.100 175.519 -3.419 RESID 39 (V): CA 58.700 58.700 62.082 -3.382 RESID 39 (V): CB 31.200 31.200 32.009 -0.809 N HA C CA CB H RESID 18 (V): ----- ----- -4.304 -3.714 -2.433 ----- RESID 19 (F): ----- ----- -2.609 -3.544 -0.123 ----- RESID 21 (A): ----- ----- -3.548 -3.938 -0.291 ----- RESID 22 (E): ----- ----- -4.465 -3.621 2.106 ----- RESID 23 (N): ----- ----- -4.948 -3.214 0.208 ----- RESID 28 (K): ----- ----- -2.585 -3.691 -2.622 ----- RESID 30 (A): ----- ----- -4.069 -3.464 0.278 ----- RESID 31 (I): ----- ----- -3.725 -3.763 -1.603 ----- RESID 32 (I): ----- ----- -2.479 -4.606 -1.761 ----- RESID 34 (L): ----- ----- -4.080 -2.924 -0.488 ----- RESID 35 (M): ----- ----- -3.336 -2.741 -0.547 ----- RESID 36 (V): ----- ----- -5.369 -4.215 -0.840 ----- RESID 38 (G): ----- ----- -6.950 -1.776 ----- ----- RESID 39 (V): ----- ----- -3.419 -3.382 -0.809 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.162 ppm Count: 15 Average Difference: 4.006 +/- 1.169 ppm DATA CS_STAT_INFO CA RMS: 3.552 ppm Count: 15 Average Difference: 3.494 +/- 0.664 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 14 Average Difference: 0.541 +/- 1.323 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 16 (K): C 170.700 170.700 175.275 -4.575 RESID 16 (K): CA 52.700 52.700 56.069 -3.369 RESID 16 (K): CB 34.400 34.400 33.737 0.663 RESID 18 (V): C 170.200 170.200 174.678 -4.478 RESID 18 (V): CA 58.200 58.200 62.168 -3.968 RESID 18 (V): CB 32.600 32.600 34.549 -1.949 RESID 19 (F): C 170.800 170.800 173.428 -2.628 RESID 19 (F): CA 53.100 53.100 56.549 -3.449 RESID 19 (F): CB 41.000 41.000 41.648 -0.648 RESID 21 (A): C 171.800 171.800 175.653 -3.853 RESID 21 (A): CA 47.800 47.800 51.888 -4.088 RESID 21 (A): CB 20.600 20.600 20.544 0.056 RESID 22 (E): C 170.700 170.700 175.429 -4.729 RESID 22 (E): CA 52.600 52.600 55.806 -3.206 RESID 22 (E): CB 34.400 34.400 32.572 1.828 RESID 23 (N): C 171.000 171.000 175.077 -4.077 RESID 23 (N): CA 49.600 49.600 53.074 -3.474 RESID 23 (N): CB 39.600 39.600 39.331 0.269 RESID 28 (K): C 173.300 173.300 174.931 -1.631 RESID 28 (K): CA 53.500 53.500 55.194 -1.694 RESID 28 (K): CB 29.800 29.800 35.322 -5.521 RESID 30 (A): C 172.600 172.600 175.808 -3.208 RESID 30 (A): CA 48.400 48.400 51.159 -2.759 RESID 30 (A): CB 20.100 20.100 21.659 -1.559 RESID 31 (I): C 171.500 171.500 174.229 -2.729 RESID 31 (I): CA 57.300 57.300 60.393 -3.093 RESID 31 (I): CB 39.000 39.000 40.160 -1.160 RESID 32 (I): C 171.700 171.700 173.974 -2.274 RESID 32 (I): CA 56.400 56.400 60.912 -4.512 RESID 32 (I): CB 39.200 39.200 40.752 -1.552 RESID 34 (L): C 171.200 171.200 175.191 -3.991 RESID 34 (L): CA 51.100 51.100 54.190 -3.090 RESID 34 (L): CB 43.700 43.700 44.467 -0.767 RESID 35 (M): C 171.300 171.300 174.649 -3.349 RESID 35 (M): CA 52.000 52.000 55.041 -3.041 RESID 35 (M): CB 33.800 33.800 34.206 -0.406 RESID 36 (V): C 171.500 171.500 176.733 -5.233 RESID 36 (V): CA 57.500 57.500 62.323 -4.823 RESID 36 (V): CB 32.200 32.200 33.546 -1.346 RESID 38 (G): C 168.000 168.000 174.332 -6.332 RESID 38 (G): CA 42.800 42.800 44.350 -1.550 RESID 39 (V): C 172.100 172.100 175.694 -3.594 RESID 39 (V): CA 58.700 58.700 61.900 -3.200 RESID 39 (V): CB 31.200 31.200 32.189 -0.989 N HA C CA CB H RESID 18 (V): ----- ----- -4.478 -3.968 -1.949 ----- RESID 19 (F): ----- ----- -2.628 -3.449 -0.648 ----- RESID 21 (A): ----- ----- -3.853 -4.088 0.056 ----- RESID 22 (E): ----- ----- -4.729 -3.206 1.828 ----- RESID 23 (N): ----- ----- -4.077 -3.474 0.269 ----- RESID 28 (K): ----- ----- -1.631 -1.694 -5.521 ----- RESID 30 (A): ----- ----- -3.208 -2.759 -1.559 ----- RESID 31 (I): ----- ----- -2.729 -3.093 -1.160 ----- RESID 32 (I): ----- ----- -2.274 -4.512 -1.552 ----- RESID 34 (L): ----- ----- -3.991 -3.090 -0.767 ----- RESID 35 (M): ----- ----- -3.349 -3.041 -0.406 ----- RESID 36 (V): ----- ----- -5.233 -4.823 -1.346 ----- RESID 38 (G): ----- ----- -6.332 -1.550 ----- ----- RESID 39 (V): ----- ----- -3.594 -3.200 -0.989 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.957 ppm Count: 15 Average Difference: 3.779 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 3.398 ppm Count: 15 Average Difference: 3.288 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 1.857 ppm Count: 14 Average Difference: 0.934 +/- 1.666 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 16 (K): C 170.700 170.700 175.010 -4.310 RESID 16 (K): CA 52.700 52.700 56.575 -3.875 RESID 16 (K): CB 34.400 34.400 33.339 1.061 RESID 18 (V): C 170.200 170.200 174.450 -4.250 RESID 18 (V): CA 58.200 58.200 61.857 -3.657 RESID 18 (V): CB 32.600 32.600 34.944 -2.344 RESID 19 (F): C 170.800 170.800 173.471 -2.671 RESID 19 (F): CA 53.100 53.100 56.878 -3.778 RESID 19 (F): CB 41.000 41.000 41.292 -0.292 RESID 21 (A): C 171.800 171.800 175.237 -3.437 RESID 21 (A): CA 47.800 47.800 51.493 -3.693 RESID 21 (A): CB 20.600 20.600 21.067 -0.467 RESID 22 (E): C 170.700 170.700 175.152 -4.452 RESID 22 (E): CA 52.600 52.600 56.133 -3.533 RESID 22 (E): CB 34.400 34.400 31.850 2.550 RESID 23 (N): C 171.000 171.000 174.572 -3.572 RESID 23 (N): CA 49.600 49.600 53.010 -3.410 RESID 23 (N): CB 39.600 39.600 39.294 0.306 RESID 28 (K): C 173.300 173.300 176.893 -3.593 RESID 28 (K): CA 53.500 53.500 57.389 -3.889 RESID 28 (K): CB 29.800 29.800 32.826 -3.026 RESID 30 (A): C 172.600 172.600 175.922 -3.322 RESID 30 (A): CA 48.400 48.400 51.900 -3.499 RESID 30 (A): CB 20.100 20.100 20.749 -0.649 RESID 31 (I): C 171.500 171.500 174.945 -3.445 RESID 31 (I): CA 57.300 57.300 61.189 -3.889 RESID 31 (I): CB 39.000 39.000 40.476 -1.476 RESID 32 (I): C 171.700 171.700 174.076 -2.376 RESID 32 (I): CA 56.400 56.400 60.944 -4.544 RESID 32 (I): CB 39.200 39.200 40.822 -1.622 RESID 34 (L): C 171.200 171.200 175.511 -4.311 RESID 34 (L): CA 51.100 51.100 54.067 -2.967 RESID 34 (L): CB 43.700 43.700 44.206 -0.506 RESID 35 (M): C 171.300 171.300 175.092 -3.792 RESID 35 (M): CA 52.000 52.000 54.849 -2.849 RESID 35 (M): CB 33.800 33.800 34.494 -0.694 RESID 36 (V): C 171.500 171.500 175.441 -3.941 RESID 36 (V): CA 57.500 57.500 62.342 -4.842 RESID 36 (V): CB 32.200 32.200 31.811 0.389 RESID 38 (G): C 168.000 168.000 173.791 -5.791 RESID 38 (G): CA 42.800 42.800 44.609 -1.809 RESID 39 (V): C 172.100 172.100 176.108 -4.008 RESID 39 (V): CA 58.700 58.700 60.756 -2.056 RESID 39 (V): CB 31.200 31.200 34.396 -3.196 N HA C CA CB H RESID 18 (V): ----- ----- -4.250 -3.657 -2.344 ----- RESID 19 (F): ----- ----- -2.671 -3.778 -0.292 ----- RESID 21 (A): ----- ----- -3.437 -3.693 -0.467 ----- RESID 22 (E): ----- ----- -4.452 -3.533 2.550 ----- RESID 23 (N): ----- ----- -3.572 -3.410 0.306 ----- RESID 28 (K): ----- ----- -3.593 -3.889 -3.026 ----- RESID 30 (A): ----- ----- -3.322 -3.499 -0.649 ----- RESID 31 (I): ----- ----- -3.445 -3.889 -1.476 ----- RESID 32 (I): ----- ----- -2.376 -4.544 -1.622 ----- RESID 34 (L): ----- ----- -4.311 -2.967 -0.506 ----- RESID 35 (M): ----- ----- -3.792 -2.849 -0.694 ----- RESID 36 (V): ----- ----- -3.941 -4.842 0.389 ----- RESID 38 (G): ----- ----- -5.791 -1.809 ----- ----- RESID 39 (V): ----- ----- -4.008 -2.056 -3.196 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.896 ppm Count: 15 Average Difference: 3.818 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 3.572 ppm Count: 15 Average Difference: 3.486 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 1.669 ppm Count: 14 Average Difference: 0.712 +/- 1.567 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 16 (K): C 170.700 170.700 175.182 -4.482 RESID 16 (K): CA 52.700 52.700 56.052 -3.352 RESID 16 (K): CB 34.400 34.400 33.563 0.837 RESID 18 (V): C 170.200 170.200 174.507 -4.307 RESID 18 (V): CA 58.200 58.200 61.874 -3.674 RESID 18 (V): CB 32.600 32.600 34.816 -2.216 RESID 19 (F): C 170.800 170.800 173.541 -2.741 RESID 19 (F): CA 53.100 53.100 56.866 -3.766 RESID 19 (F): CB 41.000 41.000 41.184 -0.184 RESID 21 (A): C 171.800 171.800 174.994 -3.194 RESID 21 (A): CA 47.800 47.800 51.408 -3.608 RESID 21 (A): CB 20.600 20.600 21.422 -0.822 RESID 22 (E): C 170.700 170.700 175.326 -4.626 RESID 22 (E): CA 52.600 52.600 55.617 -3.017 RESID 22 (E): CB 34.400 34.400 31.612 2.788 RESID 23 (N): C 171.000 171.000 174.762 -3.762 RESID 23 (N): CA 49.600 49.600 52.529 -2.929 RESID 23 (N): CB 39.600 39.600 39.546 0.054 RESID 28 (K): C 173.300 173.300 175.732 -2.432 RESID 28 (K): CA 53.500 53.500 57.104 -3.604 RESID 28 (K): CB 29.800 29.800 31.195 -1.395 RESID 30 (A): C 172.600 172.600 176.426 -3.826 RESID 30 (A): CA 48.400 48.400 51.681 -3.281 RESID 30 (A): CB 20.100 20.100 19.820 0.280 RESID 31 (I): C 171.500 171.500 174.823 -3.323 RESID 31 (I): CA 57.300 57.300 60.804 -3.504 RESID 31 (I): CB 39.000 39.000 40.630 -1.630 RESID 32 (I): C 171.700 171.700 174.184 -2.484 RESID 32 (I): CA 56.400 56.400 60.228 -3.828 RESID 32 (I): CB 39.200 39.200 40.130 -0.930 RESID 34 (L): C 171.200 171.200 175.645 -4.445 RESID 34 (L): CA 51.100 51.100 54.219 -3.119 RESID 34 (L): CB 43.700 43.700 44.008 -0.308 RESID 35 (M): C 171.300 171.300 175.083 -3.783 RESID 35 (M): CA 52.000 52.000 55.007 -3.007 RESID 35 (M): CB 33.800 33.800 34.322 -0.522 RESID 36 (V): C 171.500 171.500 176.666 -5.166 RESID 36 (V): CA 57.500 57.500 61.807 -4.307 RESID 36 (V): CB 32.200 32.200 32.754 -0.554 RESID 38 (G): C 168.000 168.000 173.770 -5.770 RESID 38 (G): CA 42.800 42.800 44.625 -1.825 RESID 39 (V): C 172.100 172.100 175.282 -3.182 RESID 39 (V): CA 58.700 58.700 60.753 -2.053 RESID 39 (V): CB 31.200 31.200 34.092 -2.892 N HA C CA CB H RESID 18 (V): ----- ----- -4.307 -3.674 -2.216 ----- RESID 19 (F): ----- ----- -2.741 -3.766 -0.184 ----- RESID 21 (A): ----- ----- -3.194 -3.608 -0.822 ----- RESID 22 (E): ----- ----- -4.626 -3.017 2.788 ----- RESID 23 (N): ----- ----- -3.762 -2.929 0.054 ----- RESID 28 (K): ----- ----- -2.432 -3.604 -1.395 ----- RESID 30 (A): ----- ----- -3.826 -3.281 0.280 ----- RESID 31 (I): ----- ----- -3.323 -3.504 -1.630 ----- RESID 32 (I): ----- ----- -2.484 -3.828 -0.930 ----- RESID 34 (L): ----- ----- -4.445 -3.119 -0.308 ----- RESID 35 (M): ----- ----- -3.783 -3.007 -0.522 ----- RESID 36 (V): ----- ----- -5.166 -4.307 -0.554 ----- RESID 38 (G): ----- ----- -5.770 -1.825 ----- ----- RESID 39 (V): ----- ----- -3.182 -2.053 -2.892 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.948 ppm Count: 15 Average Difference: 3.835 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 3.318 ppm Count: 15 Average Difference: 3.258 +/- 0.650 ppm DATA CS_STAT_INFO CB RMS: 1.431 ppm Count: 14 Average Difference: 0.535 +/- 1.378 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm