For BMRB entry 19747: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.100 120.100 122.211 -2.111 RESID 2 (E): C 177.100 177.100 176.934 0.166 RESID 2 (E): CA 57.500 57.500 57.096 0.404 RESID 2 (E): CB 29.800 29.800 29.023 0.777 RESID 3 (G): N 111.300 111.300 116.393 -5.093 RESID 3 (G): C 174.100 174.100 174.993 -0.893 RESID 3 (G): CA 45.000 45.000 45.154 -0.154 RESID 4 (D): N 120.100 120.100 120.021 0.079 RESID 4 (D): C 175.900 175.900 175.888 0.012 RESID 4 (D): CA 54.400 54.400 54.553 -0.153 RESID 4 (D): CB 41.300 41.300 41.343 -0.043 RESID 5 (D): N 122.000 122.000 121.894 0.106 RESID 5 (D): C 175.100 175.100 175.653 -0.553 RESID 5 (D): CA 51.800 51.800 51.005 0.795 RESID 5 (D): CB 41.700 41.700 42.129 -0.429 RESID 6 (P): C 177.900 177.900 177.967 -0.067 RESID 6 (P): CA 64.000 64.000 64.859 -0.859 RESID 6 (P): CB 31.800 31.800 31.969 -0.169 RESID 7 (A): N 119.500 119.500 119.551 -0.051 RESID 7 (A): C 179.100 179.100 179.621 -0.521 RESID 7 (A): CA 54.600 54.600 55.191 -0.591 RESID 7 (A): CB 19.200 19.200 18.330 0.870 RESID 8 (K): N 118.800 118.800 119.603 -0.803 RESID 8 (K): C 178.700 178.700 178.313 0.387 RESID 8 (K): CA 60.100 60.100 59.342 0.758 RESID 8 (K): CB 32.700 32.700 32.441 0.258 RESID 9 (A): N 119.300 119.300 121.584 -2.284 RESID 9 (A): C 180.400 180.400 179.584 0.816 RESID 9 (A): CA 54.700 54.700 55.062 -0.362 RESID 9 (A): CB 17.900 17.900 18.037 -0.137 RESID 10 (A): N 117.700 117.700 121.838 -4.138 RESID 10 (A): C 180.300 180.300 179.235 1.065 RESID 10 (A): CA 55.000 55.000 54.903 0.097 RESID 10 (A): CB 17.800 17.800 18.337 -0.537 RESID 11 (F): N 116.900 116.900 119.872 -2.972 RESID 11 (F): C 178.800 178.800 177.001 1.799 RESID 11 (F): CA 63.800 63.800 61.359 2.441 RESID 11 (F): CB 38.200 38.200 39.156 -0.956 RESID 12 (N): N 116.300 116.300 117.407 -1.107 RESID 12 (N): C 178.400 178.400 177.970 0.430 RESID 12 (N): CA 56.700 56.700 56.084 0.616 RESID 12 (N): CB 38.300 38.300 37.608 0.692 RESID 13 (S): N 117.000 117.000 117.470 -0.470 RESID 13 (S): C 177.300 177.300 176.479 0.821 RESID 13 (S): CA 61.800 61.800 62.271 -0.471 RESID 13 (S): CB 62.700 62.700 63.076 -0.376 RESID 14 (L): N 124.300 124.300 121.791 2.509 RESID 14 (L): C 179.200 179.200 178.765 0.435 RESID 14 (L): CA 57.800 57.800 57.705 0.095 RESID 14 (L): CB 42.400 42.400 41.384 1.016 RESID 15 (Q): N 120.600 120.600 118.448 2.152 RESID 15 (Q): C 178.700 178.700 178.293 0.407 RESID 15 (Q): CA 59.700 59.700 58.646 1.054 RESID 15 (Q): CB 28.000 28.000 27.768 0.232 RESID 16 (A): N 122.800 122.800 122.471 0.329 RESID 16 (A): C 181.200 181.200 179.736 1.464 RESID 16 (A): CA 55.200 55.200 55.057 0.143 RESID 16 (A): CB 17.700 17.700 18.043 -0.343 RESID 17 (S): N 117.100 117.100 115.723 1.377 RESID 17 (S): C 174.700 174.700 176.153 -1.453 RESID 17 (S): CA 62.400 62.400 62.031 0.369 RESID 17 (S): CB 62.400 62.400 62.723 -0.323 RESID 18 (A): N 122.100 122.100 123.782 -1.682 RESID 18 (A): C 179.000 179.000 179.288 -0.288 RESID 18 (A): CA 55.900 55.900 55.164 0.736 RESID 18 (A): CB 17.100 17.100 18.110 -1.010 RESID 19 (T): N 11.500 11.500 115.541 -104.041 RESID 19 (T): C 177.000 177.000 176.495 0.505 RESID 19 (T): CA 67.100 67.100 67.302 -0.202 RESID 19 (T): CB 68.700 68.700 68.548 0.152 RESID 20 (E): N 124.200 124.200 121.954 2.246 RESID 20 (E): C 179.000 179.000 178.740 0.260 RESID 20 (E): CA 58.900 58.900 59.377 -0.476 RESID 20 (E): CB 28.700 28.700 29.296 -0.596 RESID 21 (Y): N 119.900 119.900 117.812 2.088 RESID 21 (Y): C 178.200 178.200 178.552 -0.352 RESID 21 (Y): CA 58.200 58.200 58.265 -0.065 RESID 21 (Y): CB 36.300 36.300 37.758 -1.458 RESID 22 (I): N 120.400 120.400 121.207 -0.807 RESID 22 (I): C 178.200 178.200 178.159 0.041 RESID 22 (I): CA 65.600 65.600 65.630 -0.030 RESID 22 (I): CB 38.400 38.400 37.533 0.867 RESID 23 (G): N 106.500 106.500 108.408 -1.908 RESID 23 (G): C 177.900 177.900 176.574 1.326 RESID 23 (G): CA 47.400 47.400 47.625 -0.225 RESID 24 (Y): N 121.900 121.900 122.305 -0.405 RESID 24 (Y): C 179.100 179.100 178.164 0.936 RESID 24 (Y): CA 57.900 57.900 58.481 -0.581 RESID 24 (Y): CB 35.300 35.300 37.451 -2.151 RESID 25 (A): N 123.700 123.700 122.716 0.984 RESID 25 (A): C 179.600 179.600 179.586 0.014 RESID 25 (A): CA 55.100 55.100 55.218 -0.117 RESID 25 (A): CB 18.500 18.500 17.816 0.684 RESID 26 (W): N 117.700 117.700 119.642 -1.942 RESID 26 (W): C 178.600 178.600 178.326 0.274 RESID 26 (W): CA 60.800 60.800 60.530 0.270 RESID 26 (W): CB 29.100 29.100 29.555 -0.455 RESID 27 (A): N 121.400 121.400 121.766 -0.366 RESID 27 (A): C 180.600 180.600 179.703 0.897 RESID 27 (A): CA 54.900 54.900 55.148 -0.248 RESID 27 (A): CB 20.000 20.000 18.308 1.692 RESID 28 (M): N 119.100 119.100 118.466 0.634 RESID 28 (M): C 177.800 177.800 178.118 -0.318 RESID 28 (M): CA 57.800 57.800 57.845 -0.045 RESID 28 (M): CB 33.200 33.200 32.622 0.578 RESID 29 (V): N 120.300 120.300 119.426 0.874 RESID 29 (V): C 179.900 179.900 177.674 2.226 RESID 29 (V): CA 67.200 67.200 65.870 1.330 RESID 29 (V): CB 31.800 31.800 31.567 0.233 RESID 30 (V): N 120.400 120.400 120.928 -0.528 RESID 30 (V): C 178.500 178.500 177.914 0.586 RESID 30 (V): CA 65.100 65.100 67.352 -2.252 RESID 30 (V): CB 31.500 31.500 31.825 -0.325 RESID 31 (V): N 121.300 121.300 120.360 0.940 RESID 31 (V): C 178.800 178.800 177.973 0.827 RESID 31 (V): CA 66.000 66.000 66.820 -0.820 RESID 31 (V): CB 32.200 32.200 31.679 0.521 RESID 32 (I): N 122.000 122.000 120.290 1.710 RESID 32 (I): C 177.900 177.900 178.516 -0.616 RESID 32 (I): CA 66.000 66.000 65.837 0.163 RESID 32 (I): CB 37.900 37.900 37.839 0.061 RESID 33 (V): N 120.500 120.500 119.541 0.959 RESID 33 (V): C 178.000 178.000 178.015 -0.015 RESID 33 (V): CA 65.500 65.500 66.917 -1.417 RESID 33 (V): CB 31.500 31.500 31.383 0.117 RESID 34 (G): N 106.500 106.500 107.840 -1.340 RESID 34 (G): C 177.300 177.300 175.610 1.690 RESID 34 (G): CA 47.800 47.800 47.591 0.209 RESID 35 (A): N 122.900 122.900 124.040 -1.140 RESID 35 (A): C 179.100 179.100 179.758 -0.658 RESID 35 (A): CA 55.100 55.100 54.964 0.136 RESID 35 (A): CB 21.300 21.300 18.475 2.825 RESID 36 (T): N 112.300 112.300 116.780 -4.480 RESID 36 (T): C 178.500 178.500 176.917 1.583 RESID 36 (T): CA 67.300 67.300 67.163 0.137 RESID 36 (T): CB 67.200 67.200 68.872 -1.672 RESID 37 (I): N 123.500 123.500 120.405 3.095 RESID 37 (I): C 178.000 178.000 178.294 -0.294 RESID 37 (I): CA 61.200 61.200 62.509 -1.309 RESID 37 (I): CB 34.300 34.300 36.632 -2.332 RESID 38 (G): N 110.200 110.200 109.877 0.323 RESID 38 (G): C 175.800 175.800 176.527 -0.727 RESID 38 (G): CA 48.500 48.500 47.505 0.995 RESID 39 (I): N 122.500 122.500 122.335 0.165 RESID 39 (I): C 177.900 177.900 177.617 0.283 RESID 39 (I): CA 66.400 66.400 64.846 1.554 RESID 39 (I): CB 38.000 38.000 37.894 0.106 RESID 40 (K): N 117.300 117.300 121.205 -3.905 RESID 40 (K): C 177.400 177.400 179.227 -1.827 RESID 40 (K): CA 59.000 59.000 60.004 -1.004 RESID 40 (K): CB 33.300 33.300 32.344 0.956 RESID 41 (L): N 123.900 123.900 119.302 4.598 RESID 41 (L): C 179.000 179.000 179.172 -0.172 RESID 41 (L): CA 57.700 57.700 57.692 0.008 RESID 41 (L): CB 41.700 41.700 41.904 -0.204 RESID 42 (F): N 123.000 123.000 120.342 2.658 RESID 42 (F): C 178.900 178.900 177.276 1.624 RESID 42 (F): CA 61.800 61.800 61.385 0.415 RESID 42 (F): CB 39.800 39.800 39.018 0.782 RESID 43 (K): N 120.600 120.600 119.690 0.910 RESID 43 (K): C 178.800 178.800 179.241 -0.441 RESID 43 (K): CA 60.200 60.200 59.331 0.869 RESID 43 (K): CB 33.400 33.400 32.303 1.097 RESID 44 (K): N 117.900 117.900 119.679 -1.779 RESID 44 (K): C 178.900 178.900 178.421 0.479 RESID 44 (K): CA 59.500 59.500 58.423 1.077 RESID 44 (K): CB 33.300 33.300 31.828 1.472 RESID 45 (F): N 122.900 122.900 120.503 2.397 RESID 45 (F): C 178.500 178.500 176.630 1.870 RESID 45 (F): CA 61.800 61.800 61.204 0.596 RESID 45 (F): CB 37.900 37.900 38.618 -0.718 RESID 46 (T): N 108.800 108.800 111.768 -2.968 RESID 46 (T): C 177.400 177.400 176.742 0.658 RESID 46 (T): CA 65.700 65.700 65.509 0.191 RESID 46 (T): CB 68.800 68.800 68.070 0.730 RESID 47 (S): N 116.000 116.000 118.182 -2.182 RESID 47 (S): CA 62.800 62.800 61.742 1.058 RESID 47 (S): CB 62.800 62.800 62.880 -0.080 RESID 48 (K): C 177.700 177.700 177.945 -0.245 RESID 48 (K): CA 57.500 57.500 58.641 -1.141 RESID 48 (K): CB 32.600 32.600 32.557 0.043 RESID 49 (A): N 119.200 119.200 119.428 -0.228 RESID 49 (A): C 173.900 173.900 177.101 -3.201 RESID 49 (A): CA 52.300 52.300 52.245 0.055 RESID 49 (A): CB 21.000 21.000 18.810 2.190 N HA C CA CB H RESID 3 (G): -5.093 ----- -0.893 -0.154 ----- ----- RESID 4 (D): 0.079 ----- 0.012 -0.153 -0.043 ----- RESID 5 (D): 0.106 ----- -0.553 0.795 -0.429 ----- RESID 6 (P): ----- ----- -0.067 -0.859 -0.169 ----- RESID 7 (A): -0.051 ----- -0.521 -0.591 0.870 ----- RESID 8 (K): -0.803 ----- 0.387 0.758 0.258 ----- RESID 9 (A): -2.284 ----- 0.816 -0.362 -0.137 ----- RESID 10 (A): -4.138 ----- 1.065 0.097 -0.537 ----- RESID 11 (F): -2.972 ----- 1.799 2.441 -0.956 ----- RESID 12 (N): -1.107 ----- 0.430 0.616 0.692 ----- RESID 13 (S): -0.470 ----- 0.821 -0.471 -0.376 ----- RESID 14 (L): 2.509 ----- 0.435 0.095 1.016 ----- RESID 15 (Q): 2.152 ----- 0.407 1.054 0.232 ----- RESID 16 (A): 0.329 ----- 1.464 0.143 -0.343 ----- RESID 17 (S): 1.377 ----- -1.453 0.369 -0.323 ----- RESID 18 (A): -1.682 ----- -0.288 0.736 -1.010 ----- RESID 19 (T): -104.041 ----- 0.505 -0.202 0.152 ----- RESID 20 (E): 2.246 ----- 0.260 -0.476 -0.596 ----- RESID 21 (Y): 2.088 ----- -0.352 -0.065 -1.458 ----- RESID 22 (I): -0.807 ----- 0.041 -0.030 0.867 ----- RESID 23 (G): -1.908 ----- 1.326 -0.225 ----- ----- RESID 24 (Y): -0.405 ----- 0.936 -0.581 -2.151 ----- RESID 25 (A): 0.984 ----- 0.014 -0.117 0.684 ----- RESID 26 (W): -1.942 ----- 0.274 0.270 -0.455 ----- RESID 27 (A): -0.366 ----- 0.897 -0.248 1.692 ----- RESID 28 (M): 0.634 ----- -0.318 -0.045 0.578 ----- RESID 29 (V): 0.874 ----- 2.226 1.330 0.233 ----- RESID 30 (V): -0.528 ----- 0.586 -2.252 -0.325 ----- RESID 31 (V): 0.940 ----- 0.827 -0.820 0.521 ----- RESID 32 (I): 1.710 ----- -0.616 0.163 0.061 ----- RESID 33 (V): 0.959 ----- -0.015 -1.417 0.117 ----- RESID 34 (G): -1.340 ----- 1.690 0.209 ----- ----- RESID 35 (A): -1.140 ----- -0.658 0.136 2.825 ----- RESID 36 (T): -4.480 ----- 1.583 0.137 -1.672 ----- RESID 37 (I): 3.095 ----- -0.294 -1.309 -2.332 ----- RESID 38 (G): 0.323 ----- -0.727 0.995 ----- ----- RESID 39 (I): 0.165 ----- 0.283 1.554 0.106 ----- RESID 40 (K): -3.905 ----- -1.827 -1.004 0.956 ----- RESID 41 (L): 4.598 ----- -0.172 0.008 -0.204 ----- RESID 42 (F): 2.658 ----- 1.624 0.415 0.782 ----- RESID 43 (K): 0.910 ----- -0.441 0.869 1.097 ----- RESID 44 (K): -1.779 ----- 0.479 1.077 1.472 ----- RESID 45 (F): 2.397 ----- 1.870 0.596 -0.718 ----- RESID 46 (T): -2.968 ----- 0.658 0.191 0.730 ----- RESID 47 (S): -2.182 ----- ----- 1.058 -0.080 ----- RESID 48 (K): ----- ----- -0.245 -1.141 0.043 ----- RESID 49 (A): -0.228 ----- -3.201 0.055 2.190 ----- DATA CS_STAT_INFO N RMS: 15.484 ppm Count: 46 Average Difference: 2.556 +/- 15.440 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: 1.029 ppm Count: 47 Average Difference: -0.239 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 0.823 ppm Count: 48 Average Difference: -0.084 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 44 Average Difference: -0.105 +/- 1.018 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 2 (E): N 120.100 120.100 120.337 -0.237 RESID 2 (E): C 177.100 177.100 177.109 -0.009 RESID 2 (E): CA 57.500 57.500 57.733 -0.233 RESID 2 (E): CB 29.800 29.800 29.652 0.148 RESID 3 (G): N 111.300 111.300 115.827 -4.527 RESID 3 (G): C 174.100 174.100 175.244 -1.144 RESID 3 (G): CA 45.000 45.000 44.996 0.004 RESID 4 (D): N 120.100 120.100 121.452 -1.352 RESID 4 (D): C 175.900 175.900 176.724 -0.824 RESID 4 (D): CA 54.400 54.400 55.744 -1.344 RESID 4 (D): CB 41.300 41.300 41.049 0.251 RESID 5 (D): N 122.000 122.000 119.770 2.230 RESID 5 (D): C 175.100 175.100 176.201 -1.101 RESID 5 (D): CA 51.800 51.800 52.601 -0.801 RESID 5 (D): CB 41.700 41.700 41.290 0.410 RESID 6 (P): C 177.900 177.900 178.049 -0.149 RESID 6 (P): CA 64.000 64.000 65.313 -1.313 RESID 6 (P): CB 31.800 31.800 31.866 -0.066 RESID 7 (A): N 119.500 119.500 122.572 -3.072 RESID 7 (A): C 179.100 179.100 179.230 -0.130 RESID 7 (A): CA 54.600 54.600 54.805 -0.205 RESID 7 (A): CB 19.200 19.200 18.126 1.074 RESID 8 (K): N 118.800 118.800 118.468 0.332 RESID 8 (K): C 178.700 178.700 178.710 -0.010 RESID 8 (K): CA 60.100 60.100 59.017 1.083 RESID 8 (K): CB 32.700 32.700 32.221 0.479 RESID 9 (A): N 119.300 119.300 121.609 -2.309 RESID 9 (A): C 180.400 180.400 179.409 0.991 RESID 9 (A): CA 54.700 54.700 54.997 -0.297 RESID 9 (A): CB 17.900 17.900 18.044 -0.144 RESID 10 (A): N 117.700 117.700 121.583 -3.883 RESID 10 (A): C 180.300 180.300 179.658 0.642 RESID 10 (A): CA 55.000 55.000 54.867 0.133 RESID 10 (A): CB 17.800 17.800 18.185 -0.385 RESID 11 (F): N 116.900 116.900 117.737 -0.837 RESID 11 (F): C 178.800 178.800 178.209 0.591 RESID 11 (F): CA 63.800 63.800 59.613 4.187 RESID 11 (F): CB 38.200 38.200 37.770 0.430 RESID 12 (N): N 116.300 116.300 118.850 -2.550 RESID 12 (N): C 178.400 178.400 178.107 0.293 RESID 12 (N): CA 56.700 56.700 55.901 0.799 RESID 12 (N): CB 38.300 38.300 37.836 0.464 RESID 13 (S): N 117.000 117.000 117.712 -0.712 RESID 13 (S): C 177.300 177.300 176.647 0.653 RESID 13 (S): CA 61.800 61.800 62.350 -0.550 RESID 13 (S): CB 62.700 62.700 63.191 -0.492 RESID 14 (L): N 124.300 124.300 123.137 1.163 RESID 14 (L): C 179.200 179.200 179.125 0.075 RESID 14 (L): CA 57.800 57.800 57.822 -0.022 RESID 14 (L): CB 42.400 42.400 41.747 0.653 RESID 15 (Q): N 120.600 120.600 119.383 1.217 RESID 15 (Q): C 178.700 178.700 178.213 0.487 RESID 15 (Q): CA 59.700 59.700 59.352 0.348 RESID 15 (Q): CB 28.000 28.000 28.680 -0.680 RESID 16 (A): N 122.800 122.800 121.513 1.287 RESID 16 (A): C 181.200 181.200 179.829 1.371 RESID 16 (A): CA 55.200 55.200 55.325 -0.125 RESID 16 (A): CB 17.700 17.700 18.380 -0.680 RESID 17 (S): N 117.100 117.100 115.062 2.038 RESID 17 (S): C 174.700 174.700 176.754 -2.054 RESID 17 (S): CA 62.400 62.400 60.955 1.445 RESID 17 (S): CB 62.400 62.400 62.848 -0.448 RESID 18 (A): N 122.100 122.100 125.284 -3.184 RESID 18 (A): C 179.000 179.000 179.636 -0.636 RESID 18 (A): CA 55.900 55.900 55.370 0.530 RESID 18 (A): CB 17.100 17.100 18.245 -1.145 RESID 19 (T): N 11.500 11.500 115.635 -104.135 RESID 19 (T): C 177.000 177.000 176.981 0.019 RESID 19 (T): CA 67.100 67.100 67.409 -0.309 RESID 19 (T): CB 68.700 68.700 68.691 0.009 RESID 20 (E): N 124.200 124.200 122.182 2.018 RESID 20 (E): C 179.000 179.000 179.132 -0.132 RESID 20 (E): CA 58.900 58.900 59.643 -0.743 RESID 20 (E): CB 28.700 28.700 29.430 -0.730 RESID 21 (Y): N 119.900 119.900 119.302 0.598 RESID 21 (Y): C 178.200 178.200 178.544 -0.344 RESID 21 (Y): CA 58.200 58.200 61.966 -3.766 RESID 21 (Y): CB 36.300 36.300 38.223 -1.923 RESID 22 (I): N 120.400 120.400 119.961 0.439 RESID 22 (I): C 178.200 178.200 178.292 -0.092 RESID 22 (I): CA 65.600 65.600 65.375 0.225 RESID 22 (I): CB 38.400 38.400 37.690 0.710 RESID 23 (G): N 106.500 106.500 108.467 -1.967 RESID 23 (G): C 177.900 177.900 176.253 1.647 RESID 23 (G): CA 47.400 47.400 47.485 -0.085 RESID 24 (Y): N 121.900 121.900 122.426 -0.526 RESID 24 (Y): C 179.100 179.100 178.038 1.062 RESID 24 (Y): CA 57.900 57.900 60.736 -2.836 RESID 24 (Y): CB 35.300 35.300 37.868 -2.568 RESID 25 (A): N 123.700 123.700 122.747 0.953 RESID 25 (A): C 179.600 179.600 179.396 0.204 RESID 25 (A): CA 55.100 55.100 55.208 -0.108 RESID 25 (A): CB 18.500 18.500 17.814 0.686 RESID 26 (W): N 117.700 117.700 119.559 -1.859 RESID 26 (W): C 178.600 178.600 178.237 0.363 RESID 26 (W): CA 60.800 60.800 60.693 0.107 RESID 26 (W): CB 29.100 29.100 29.312 -0.212 RESID 27 (A): N 121.400 121.400 121.683 -0.283 RESID 27 (A): C 180.600 180.600 180.123 0.477 RESID 27 (A): CA 54.900 54.900 55.100 -0.200 RESID 27 (A): CB 20.000 20.000 18.361 1.639 RESID 28 (M): N 119.100 119.100 117.183 1.917 RESID 28 (M): C 177.800 177.800 178.518 -0.718 RESID 28 (M): CA 57.800 57.800 56.984 0.816 RESID 28 (M): CB 33.200 33.200 31.988 1.212 RESID 29 (V): N 120.300 120.300 120.120 0.180 RESID 29 (V): C 179.900 179.900 178.113 1.787 RESID 29 (V): CA 67.200 67.200 67.051 0.149 RESID 29 (V): CB 31.800 31.800 31.501 0.299 RESID 30 (V): N 120.400 120.400 115.855 4.545 RESID 30 (V): C 178.500 178.500 177.976 0.524 RESID 30 (V): CA 65.100 65.100 66.291 -1.191 RESID 30 (V): CB 31.500 31.500 31.552 -0.052 RESID 31 (V): N 121.300 121.300 121.607 -0.307 RESID 31 (V): C 178.800 178.800 177.923 0.877 RESID 31 (V): CA 66.000 66.000 66.021 -0.021 RESID 31 (V): CB 32.200 32.200 31.898 0.302 RESID 32 (I): N 122.000 122.000 120.324 1.676 RESID 32 (I): C 177.900 177.900 178.535 -0.635 RESID 32 (I): CA 66.000 66.000 64.113 1.887 RESID 32 (I): CB 37.900 37.900 36.676 1.224 RESID 33 (V): N 120.500 120.500 119.669 0.831 RESID 33 (V): C 178.000 178.000 177.680 0.320 RESID 33 (V): CA 65.500 65.500 66.929 -1.429 RESID 33 (V): CB 31.500 31.500 31.221 0.279 RESID 34 (G): N 106.500 106.500 107.998 -1.498 RESID 34 (G): C 177.300 177.300 175.535 1.765 RESID 34 (G): CA 47.800 47.800 47.584 0.216 RESID 35 (A): N 122.900 122.900 124.128 -1.228 RESID 35 (A): C 179.100 179.100 179.675 -0.575 RESID 35 (A): CA 55.100 55.100 55.035 0.065 RESID 35 (A): CB 21.300 21.300 18.363 2.937 RESID 36 (T): N 112.300 112.300 117.084 -4.784 RESID 36 (T): C 178.500 178.500 176.911 1.589 RESID 36 (T): CA 67.300 67.300 67.335 -0.035 RESID 36 (T): CB 67.200 67.200 68.792 -1.592 RESID 37 (I): N 123.500 123.500 120.958 2.542 RESID 37 (I): C 178.000 178.000 178.021 -0.021 RESID 37 (I): CA 61.200 61.200 65.086 -3.886 RESID 37 (I): CB 34.300 34.300 37.753 -3.453 RESID 38 (G): N 110.200 110.200 109.037 1.163 RESID 38 (G): C 175.800 175.800 176.182 -0.382 RESID 38 (G): CA 48.500 48.500 47.426 1.074 RESID 39 (I): N 122.500 122.500 122.513 -0.013 RESID 39 (I): C 177.900 177.900 177.701 0.199 RESID 39 (I): CA 66.400 66.400 64.730 1.670 RESID 39 (I): CB 38.000 38.000 37.932 0.068 RESID 40 (K): N 117.300 117.300 121.017 -3.717 RESID 40 (K): C 177.400 177.400 179.051 -1.651 RESID 40 (K): CA 59.000 59.000 59.003 -0.003 RESID 40 (K): CB 33.300 33.300 31.959 1.341 RESID 41 (L): N 123.900 123.900 119.819 4.081 RESID 41 (L): C 179.000 179.000 178.950 0.050 RESID 41 (L): CA 57.700 57.700 57.892 -0.192 RESID 41 (L): CB 41.700 41.700 41.790 -0.090 RESID 42 (F): N 123.000 123.000 120.205 2.795 RESID 42 (F): C 178.900 178.900 177.396 1.504 RESID 42 (F): CA 61.800 61.800 62.188 -0.389 RESID 42 (F): CB 39.800 39.800 39.081 0.718 RESID 43 (K): N 120.600 120.600 119.398 1.202 RESID 43 (K): C 178.800 178.800 179.041 -0.241 RESID 43 (K): CA 60.200 60.200 59.430 0.770 RESID 43 (K): CB 33.400 33.400 32.398 1.002 RESID 44 (K): N 117.900 117.900 120.205 -2.305 RESID 44 (K): C 178.900 178.900 178.934 -0.034 RESID 44 (K): CA 59.500 59.500 59.459 0.041 RESID 44 (K): CB 33.300 33.300 32.368 0.932 RESID 45 (F): N 122.900 122.900 120.598 2.302 RESID 45 (F): C 178.500 178.500 176.824 1.676 RESID 45 (F): CA 61.800 61.800 61.451 0.349 RESID 45 (F): CB 37.900 37.900 38.916 -1.016 RESID 46 (T): N 108.800 108.800 116.397 -7.597 RESID 46 (T): C 177.400 177.400 176.642 0.758 RESID 46 (T): CA 65.700 65.700 66.913 -1.213 RESID 46 (T): CB 68.800 68.800 68.492 0.308 RESID 47 (S): N 116.000 116.000 116.079 -0.079 RESID 47 (S): CA 62.800 62.800 61.183 1.617 RESID 47 (S): CB 62.800 62.800 62.920 -0.120 RESID 48 (K): C 177.700 177.700 177.817 -0.117 RESID 48 (K): CA 57.500 57.500 56.675 0.825 RESID 48 (K): CB 32.600 32.600 32.606 -0.006 RESID 49 (A): N 119.200 119.200 120.394 -1.194 RESID 49 (A): C 173.900 173.900 177.226 -3.326 RESID 49 (A): CA 52.300 52.300 52.848 -0.548 RESID 49 (A): CB 21.000 21.000 19.278 1.722 N HA C CA CB H RESID 3 (G): -4.527 ----- -1.144 0.004 ----- ----- RESID 4 (D): -1.352 ----- -0.824 -1.344 0.251 ----- RESID 5 (D): 2.230 ----- -1.101 -0.801 0.410 ----- RESID 6 (P): ----- ----- -0.149 -1.313 -0.066 ----- RESID 7 (A): -3.072 ----- -0.130 -0.205 1.074 ----- RESID 8 (K): 0.332 ----- -0.010 1.083 0.479 ----- RESID 9 (A): -2.309 ----- 0.991 -0.297 -0.144 ----- RESID 10 (A): -3.883 ----- 0.642 0.133 -0.385 ----- RESID 11 (F): -0.837 ----- 0.591 4.187 0.430 ----- RESID 12 (N): -2.550 ----- 0.293 0.799 0.464 ----- RESID 13 (S): -0.712 ----- 0.653 -0.550 -0.492 ----- RESID 14 (L): 1.163 ----- 0.075 -0.022 0.653 ----- RESID 15 (Q): 1.217 ----- 0.487 0.348 -0.680 ----- RESID 16 (A): 1.287 ----- 1.371 -0.125 -0.680 ----- RESID 17 (S): 2.038 ----- -2.054 1.445 -0.448 ----- RESID 18 (A): -3.184 ----- -0.636 0.530 -1.145 ----- RESID 19 (T): -104.135 ----- 0.019 -0.309 0.009 ----- RESID 20 (E): 2.018 ----- -0.132 -0.743 -0.730 ----- RESID 21 (Y): 0.598 ----- -0.344 -3.766 -1.923 ----- RESID 22 (I): 0.439 ----- -0.092 0.225 0.710 ----- RESID 23 (G): -1.967 ----- 1.647 -0.085 ----- ----- RESID 24 (Y): -0.526 ----- 1.062 -2.836 -2.568 ----- RESID 25 (A): 0.953 ----- 0.204 -0.108 0.686 ----- RESID 26 (W): -1.859 ----- 0.363 0.107 -0.212 ----- RESID 27 (A): -0.283 ----- 0.477 -0.200 1.639 ----- RESID 28 (M): 1.917 ----- -0.718 0.816 1.212 ----- RESID 29 (V): 0.180 ----- 1.787 0.149 0.299 ----- RESID 30 (V): 4.545 ----- 0.524 -1.191 -0.052 ----- RESID 31 (V): -0.307 ----- 0.877 -0.021 0.302 ----- RESID 32 (I): 1.676 ----- -0.635 1.887 1.224 ----- RESID 33 (V): 0.831 ----- 0.320 -1.429 0.279 ----- RESID 34 (G): -1.498 ----- 1.765 0.216 ----- ----- RESID 35 (A): -1.228 ----- -0.575 0.065 2.937 ----- RESID 36 (T): -4.784 ----- 1.589 -0.035 -1.592 ----- RESID 37 (I): 2.542 ----- -0.021 -3.886 -3.453 ----- RESID 38 (G): 1.163 ----- -0.382 1.074 ----- ----- RESID 39 (I): -0.013 ----- 0.199 1.670 0.068 ----- RESID 40 (K): -3.717 ----- -1.651 -0.003 1.341 ----- RESID 41 (L): 4.081 ----- 0.050 -0.192 -0.090 ----- RESID 42 (F): 2.795 ----- 1.504 -0.389 0.718 ----- RESID 43 (K): 1.202 ----- -0.241 0.770 1.002 ----- RESID 44 (K): -2.305 ----- -0.034 0.041 0.932 ----- RESID 45 (F): 2.302 ----- 1.676 0.349 -1.016 ----- RESID 46 (T): -7.597 ----- 0.758 -1.213 0.308 ----- RESID 47 (S): -0.079 ----- ----- 1.617 -0.120 ----- RESID 48 (K): ----- ----- -0.117 0.825 -0.006 ----- RESID 49 (A): -1.194 ----- -3.326 -0.548 1.722 ----- DATA CS_STAT_INFO N RMS: 15.543 ppm Count: 46 Average Difference: 2.579 +/- 15.497 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: 1.006 ppm Count: 47 Average Difference: -0.119 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 48 Average Difference: 0.073 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 44 Average Difference: -0.079 +/- 1.123 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 2 (E): N 120.100 120.100 119.824 0.276 RESID 2 (E): C 177.100 177.100 176.255 0.845 RESID 2 (E): CA 57.500 57.500 57.349 0.151 RESID 2 (E): CB 29.800 29.800 29.810 -0.010 RESID 3 (G): N 111.300 111.300 116.151 -4.851 RESID 3 (G): C 174.100 174.100 174.925 -0.825 RESID 3 (G): CA 45.000 45.000 44.888 0.112 RESID 4 (D): N 120.100 120.100 120.461 -0.361 RESID 4 (D): C 175.900 175.900 176.003 -0.103 RESID 4 (D): CA 54.400 54.400 54.971 -0.571 RESID 4 (D): CB 41.300 41.300 41.191 0.109 RESID 5 (D): N 122.000 122.000 121.608 0.392 RESID 5 (D): C 175.100 175.100 175.629 -0.529 RESID 5 (D): CA 51.800 51.800 51.097 0.703 RESID 5 (D): CB 41.700 41.700 41.904 -0.204 RESID 6 (P): C 177.900 177.900 177.830 0.070 RESID 6 (P): CA 64.000 64.000 64.891 -0.891 RESID 6 (P): CB 31.800 31.800 31.901 -0.101 RESID 7 (A): N 119.500 119.500 119.494 0.006 RESID 7 (A): C 179.100 179.100 178.811 0.289 RESID 7 (A): CA 54.600 54.600 54.829 -0.229 RESID 7 (A): CB 19.200 19.200 17.960 1.240 RESID 8 (K): N 118.800 118.800 119.369 -0.569 RESID 8 (K): C 178.700 178.700 178.260 0.440 RESID 8 (K): CA 60.100 60.100 59.160 0.940 RESID 8 (K): CB 32.700 32.700 32.273 0.428 RESID 9 (A): N 119.300 119.300 120.947 -1.647 RESID 9 (A): C 180.400 180.400 179.550 0.850 RESID 9 (A): CA 54.700 54.700 54.950 -0.250 RESID 9 (A): CB 17.900 17.900 17.973 -0.073 RESID 10 (A): N 117.700 117.700 121.726 -4.026 RESID 10 (A): C 180.300 180.300 179.633 0.667 RESID 10 (A): CA 55.000 55.000 54.863 0.137 RESID 10 (A): CB 17.800 17.800 18.209 -0.409 RESID 11 (F): N 116.900 116.900 117.839 -0.939 RESID 11 (F): C 178.800 178.800 178.319 0.481 RESID 11 (F): CA 63.800 63.800 59.666 4.134 RESID 11 (F): CB 38.200 38.200 37.796 0.404 RESID 12 (N): N 116.300 116.300 118.214 -1.914 RESID 12 (N): C 178.400 178.400 178.011 0.389 RESID 12 (N): CA 56.700 56.700 56.016 0.684 RESID 12 (N): CB 38.300 38.300 37.822 0.478 RESID 13 (S): N 117.000 117.000 117.905 -0.905 RESID 13 (S): C 177.300 177.300 176.567 0.733 RESID 13 (S): CA 61.800 61.800 62.428 -0.628 RESID 13 (S): CB 62.700 62.700 63.121 -0.421 RESID 14 (L): N 124.300 124.300 121.412 2.888 RESID 14 (L): C 179.200 179.200 178.506 0.694 RESID 14 (L): CA 57.800 57.800 57.357 0.443 RESID 14 (L): CB 42.400 42.400 41.602 0.798 RESID 15 (Q): N 120.600 120.600 120.042 0.558 RESID 15 (Q): C 178.700 178.700 178.046 0.654 RESID 15 (Q): CA 59.700 59.700 58.770 0.930 RESID 15 (Q): CB 28.000 28.000 28.013 -0.013 RESID 16 (A): N 122.800 122.800 121.616 1.184 RESID 16 (A): C 181.200 181.200 179.784 1.416 RESID 16 (A): CA 55.200 55.200 55.234 -0.034 RESID 16 (A): CB 17.700 17.700 18.038 -0.338 RESID 17 (S): N 117.100 117.100 115.621 1.479 RESID 17 (S): C 174.700 174.700 176.281 -1.581 RESID 17 (S): CA 62.400 62.400 62.262 0.138 RESID 17 (S): CB 62.400 62.400 62.720 -0.320 RESID 18 (A): N 122.100 122.100 123.622 -1.522 RESID 18 (A): C 179.000 179.000 179.411 -0.411 RESID 18 (A): CA 55.900 55.900 55.166 0.734 RESID 18 (A): CB 17.100 17.100 18.170 -1.070 RESID 19 (T): N 11.500 11.500 115.878 -104.378 RESID 19 (T): C 177.000 177.000 177.109 -0.109 RESID 19 (T): CA 67.100 67.100 67.430 -0.330 RESID 19 (T): CB 68.700 68.700 68.700 -0.000 RESID 20 (E): N 124.200 124.200 121.876 2.324 RESID 20 (E): C 179.000 179.000 179.470 -0.470 RESID 20 (E): CA 58.900 58.900 59.760 -0.859 RESID 20 (E): CB 28.700 28.700 29.769 -1.069 RESID 21 (Y): N 119.900 119.900 119.083 0.817 RESID 21 (Y): C 178.200 178.200 178.656 -0.456 RESID 21 (Y): CA 58.200 58.200 59.130 -0.930 RESID 21 (Y): CB 36.300 36.300 37.761 -1.461 RESID 22 (I): N 120.400 120.400 120.284 0.116 RESID 22 (I): C 178.200 178.200 178.268 -0.068 RESID 22 (I): CA 65.600 65.600 65.488 0.112 RESID 22 (I): CB 38.400 38.400 37.549 0.851 RESID 23 (G): N 106.500 106.500 108.421 -1.921 RESID 23 (G): C 177.900 177.900 176.285 1.615 RESID 23 (G): CA 47.400 47.400 47.508 -0.108 RESID 24 (Y): N 121.900 121.900 122.248 -0.348 RESID 24 (Y): C 179.100 179.100 177.952 1.148 RESID 24 (Y): CA 57.900 57.900 60.735 -2.835 RESID 24 (Y): CB 35.300 35.300 37.853 -2.553 RESID 25 (A): N 123.700 123.700 123.109 0.591 RESID 25 (A): C 179.600 179.600 179.366 0.234 RESID 25 (A): CA 55.100 55.100 55.222 -0.122 RESID 25 (A): CB 18.500 18.500 17.747 0.753 RESID 26 (W): N 117.700 117.700 119.653 -1.953 RESID 26 (W): C 178.600 178.600 178.123 0.477 RESID 26 (W): CA 60.800 60.800 60.550 0.251 RESID 26 (W): CB 29.100 29.100 29.430 -0.331 RESID 27 (A): N 121.400 121.400 122.357 -0.957 RESID 27 (A): C 180.600 180.600 180.043 0.557 RESID 27 (A): CA 54.900 54.900 55.241 -0.341 RESID 27 (A): CB 20.000 20.000 18.242 1.758 RESID 28 (M): N 119.100 119.100 117.526 1.574 RESID 28 (M): C 177.800 177.800 178.699 -0.899 RESID 28 (M): CA 57.800 57.800 57.581 0.219 RESID 28 (M): CB 33.200 33.200 31.666 1.534 RESID 29 (V): N 120.300 120.300 119.770 0.530 RESID 29 (V): C 179.900 179.900 178.271 1.629 RESID 29 (V): CA 67.200 67.200 66.761 0.439 RESID 29 (V): CB 31.800 31.800 31.473 0.327 RESID 30 (V): N 120.400 120.400 119.967 0.433 RESID 30 (V): C 178.500 178.500 178.254 0.246 RESID 30 (V): CA 65.100 65.100 67.235 -2.135 RESID 30 (V): CB 31.500 31.500 31.672 -0.171 RESID 31 (V): N 121.300 121.300 120.088 1.212 RESID 31 (V): C 178.800 178.800 177.964 0.836 RESID 31 (V): CA 66.000 66.000 66.736 -0.736 RESID 31 (V): CB 32.200 32.200 31.788 0.412 RESID 32 (I): N 122.000 122.000 120.237 1.763 RESID 32 (I): C 177.900 177.900 178.440 -0.540 RESID 32 (I): CA 66.000 66.000 65.866 0.134 RESID 32 (I): CB 37.900 37.900 37.924 -0.024 RESID 33 (V): N 120.500 120.500 119.664 0.836 RESID 33 (V): C 178.000 178.000 177.806 0.194 RESID 33 (V): CA 65.500 65.500 66.863 -1.363 RESID 33 (V): CB 31.500 31.500 31.359 0.141 RESID 34 (G): N 106.500 106.500 107.882 -1.382 RESID 34 (G): C 177.300 177.300 175.615 1.685 RESID 34 (G): CA 47.800 47.800 47.562 0.238 RESID 35 (A): N 122.900 122.900 124.284 -1.384 RESID 35 (A): C 179.100 179.100 179.576 -0.476 RESID 35 (A): CA 55.100 55.100 55.000 0.100 RESID 35 (A): CB 21.300 21.300 18.413 2.887 RESID 36 (T): N 112.300 112.300 116.895 -4.595 RESID 36 (T): C 178.500 178.500 176.930 1.570 RESID 36 (T): CA 67.300 67.300 67.086 0.214 RESID 36 (T): CB 67.200 67.200 68.800 -1.600 RESID 37 (I): N 123.500 123.500 120.463 3.037 RESID 37 (I): C 178.000 178.000 178.273 -0.273 RESID 37 (I): CA 61.200 61.200 63.193 -1.993 RESID 37 (I): CB 34.300 34.300 36.609 -2.309 RESID 38 (G): N 110.200 110.200 109.892 0.308 RESID 38 (G): C 175.800 175.800 176.794 -0.994 RESID 38 (G): CA 48.500 48.500 47.522 0.978 RESID 39 (I): N 122.500 122.500 122.456 0.044 RESID 39 (I): C 177.900 177.900 178.172 -0.272 RESID 39 (I): CA 66.400 66.400 63.132 3.268 RESID 39 (I): CB 38.000 38.000 37.004 0.996 RESID 40 (K): N 117.300 117.300 120.714 -3.414 RESID 40 (K): C 177.400 177.400 179.562 -2.162 RESID 40 (K): CA 59.000 59.000 59.935 -0.935 RESID 40 (K): CB 33.300 33.300 32.388 0.912 RESID 41 (L): N 123.900 123.900 120.090 3.810 RESID 41 (L): C 179.000 179.000 178.930 0.070 RESID 41 (L): CA 57.700 57.700 57.797 -0.097 RESID 41 (L): CB 41.700 41.700 41.800 -0.100 RESID 42 (F): N 123.000 123.000 120.150 2.850 RESID 42 (F): C 178.900 178.900 177.359 1.541 RESID 42 (F): CA 61.800 61.800 62.021 -0.221 RESID 42 (F): CB 39.800 39.800 39.094 0.705 RESID 43 (K): N 120.600 120.600 119.601 0.999 RESID 43 (K): C 178.800 178.800 179.207 -0.407 RESID 43 (K): CA 60.200 60.200 59.424 0.776 RESID 43 (K): CB 33.400 33.400 32.405 0.995 RESID 44 (K): N 117.900 117.900 120.428 -2.528 RESID 44 (K): C 178.900 178.900 179.046 -0.146 RESID 44 (K): CA 59.500 59.500 59.428 0.072 RESID 44 (K): CB 33.300 33.300 32.281 1.019 RESID 45 (F): N 122.900 122.900 120.472 2.428 RESID 45 (F): C 178.500 178.500 177.261 1.239 RESID 45 (F): CA 61.800 61.800 61.531 0.269 RESID 45 (F): CB 37.900 37.900 38.858 -0.958 RESID 46 (T): N 108.800 108.800 111.629 -2.829 RESID 46 (T): C 177.400 177.400 177.137 0.263 RESID 46 (T): CA 65.700 65.700 65.390 0.310 RESID 46 (T): CB 68.800 68.800 68.808 -0.008 RESID 47 (S): N 116.000 116.000 118.026 -2.026 RESID 47 (S): CA 62.800 62.800 60.912 1.888 RESID 47 (S): CB 62.800 62.800 62.876 -0.076 RESID 48 (K): C 177.700 177.700 175.605 2.095 RESID 48 (K): CA 57.500 57.500 55.874 1.626 RESID 48 (K): CB 32.600 32.600 32.429 0.171 RESID 49 (A): N 119.200 119.200 121.844 -2.644 RESID 49 (A): C 173.900 173.900 175.945 -2.045 RESID 49 (A): CA 52.300 52.300 51.613 0.687 RESID 49 (A): CB 21.000 21.000 18.790 2.211 N HA C CA CB H RESID 3 (G): -4.851 ----- -0.825 0.112 ----- ----- RESID 4 (D): -0.361 ----- -0.103 -0.571 0.109 ----- RESID 5 (D): 0.392 ----- -0.529 0.703 -0.204 ----- RESID 6 (P): ----- ----- 0.070 -0.891 -0.101 ----- RESID 7 (A): 0.006 ----- 0.289 -0.229 1.240 ----- RESID 8 (K): -0.569 ----- 0.440 0.940 0.428 ----- RESID 9 (A): -1.647 ----- 0.850 -0.250 -0.073 ----- RESID 10 (A): -4.026 ----- 0.667 0.137 -0.409 ----- RESID 11 (F): -0.939 ----- 0.481 4.134 0.404 ----- RESID 12 (N): -1.914 ----- 0.389 0.684 0.478 ----- RESID 13 (S): -0.905 ----- 0.733 -0.628 -0.421 ----- RESID 14 (L): 2.888 ----- 0.694 0.443 0.798 ----- RESID 15 (Q): 0.558 ----- 0.654 0.930 -0.013 ----- RESID 16 (A): 1.184 ----- 1.416 -0.034 -0.338 ----- RESID 17 (S): 1.479 ----- -1.581 0.138 -0.320 ----- RESID 18 (A): -1.522 ----- -0.411 0.734 -1.070 ----- RESID 19 (T): -104.378 ----- -0.109 -0.330 -0.000 ----- RESID 20 (E): 2.324 ----- -0.470 -0.859 -1.069 ----- RESID 21 (Y): 0.817 ----- -0.456 -0.930 -1.461 ----- RESID 22 (I): 0.116 ----- -0.068 0.112 0.851 ----- RESID 23 (G): -1.921 ----- 1.615 -0.108 ----- ----- RESID 24 (Y): -0.348 ----- 1.148 -2.835 -2.553 ----- RESID 25 (A): 0.591 ----- 0.234 -0.122 0.753 ----- RESID 26 (W): -1.953 ----- 0.477 0.251 -0.331 ----- RESID 27 (A): -0.957 ----- 0.557 -0.341 1.758 ----- RESID 28 (M): 1.574 ----- -0.899 0.219 1.534 ----- RESID 29 (V): 0.530 ----- 1.629 0.439 0.327 ----- RESID 30 (V): 0.433 ----- 0.246 -2.135 -0.171 ----- RESID 31 (V): 1.212 ----- 0.836 -0.736 0.412 ----- RESID 32 (I): 1.763 ----- -0.540 0.134 -0.024 ----- RESID 33 (V): 0.836 ----- 0.194 -1.363 0.141 ----- RESID 34 (G): -1.382 ----- 1.685 0.238 ----- ----- RESID 35 (A): -1.384 ----- -0.476 0.100 2.887 ----- RESID 36 (T): -4.595 ----- 1.570 0.214 -1.600 ----- RESID 37 (I): 3.037 ----- -0.273 -1.993 -2.309 ----- RESID 38 (G): 0.308 ----- -0.994 0.978 ----- ----- RESID 39 (I): 0.044 ----- -0.272 3.268 0.996 ----- RESID 40 (K): -3.414 ----- -2.162 -0.935 0.912 ----- RESID 41 (L): 3.810 ----- 0.070 -0.097 -0.100 ----- RESID 42 (F): 2.850 ----- 1.541 -0.221 0.705 ----- RESID 43 (K): 0.999 ----- -0.407 0.776 0.995 ----- RESID 44 (K): -2.528 ----- -0.146 0.072 1.019 ----- RESID 45 (F): 2.428 ----- 1.239 0.269 -0.958 ----- RESID 46 (T): -2.829 ----- 0.263 0.310 -0.008 ----- RESID 47 (S): -2.026 ----- ----- 1.888 -0.076 ----- RESID 48 (K): ----- ----- 2.095 1.626 0.171 ----- RESID 49 (A): -2.644 ----- -2.045 0.687 2.211 ----- DATA CS_STAT_INFO N RMS: 15.521 ppm Count: 46 Average Difference: 2.536 +/- 15.482 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: 0.959 ppm Count: 47 Average Difference: -0.216 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 48 Average Difference: -0.106 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 44 Average Difference: -0.125 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm