For BMRB entry 25864: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (S): N 119.600 119.600 121.440 -1.840 RESID 4 (S): HA 4.758 4.758 4.787 -0.029 RESID 4 (S): CA 56.570 56.570 56.199 0.371 RESID 4 (S): CB 62.730 62.730 63.993 -1.263 RESID 5 (P): HA 4.400 4.400 4.522 -0.122 RESID 5 (P): CA 62.900 62.900 63.285 -0.385 RESID 5 (P): CB 32.160 32.160 31.074 1.086 RESID 6 (L): N 124.496 124.496 126.225 -1.729 RESID 6 (L): HA 4.340 4.340 4.792 -0.452 RESID 6 (L): CA 52.660 52.660 51.281 1.379 RESID 6 (L): CB 41.655 41.655 43.124 -1.470 RESID 7 (P): HA 4.808 4.808 4.609 0.199 RESID 7 (P): CA 61.200 61.200 61.938 -0.738 RESID 7 (P): CB 30.100 30.100 31.036 -0.936 RESID 8 (P): HA 4.397 4.397 4.413 -0.016 RESID 8 (P): CA 64.020 64.020 64.198 -0.178 RESID 8 (P): CB 32.030 32.030 31.804 0.226 RESID 9 (G): N 112.160 112.160 111.036 1.124 RESID 9 (G): CA 45.000 45.000 44.779 0.221 RESID 10 (W): N 119.103 119.103 122.141 -3.038 RESID 10 (W): HA 5.290 5.290 4.923 0.367 RESID 10 (W): CA 56.400 56.400 57.742 -1.342 RESID 10 (W): CB 32.500 32.500 30.879 1.621 RESID 11 (E): N 121.875 121.875 118.912 2.963 RESID 11 (E): HA 4.728 4.728 4.854 -0.126 RESID 11 (E): CA 54.910 54.910 54.456 0.454 RESID 11 (E): CB 34.400 34.400 33.409 0.991 RESID 12 (E): N 126.047 126.047 124.077 1.970 RESID 12 (E): HA 4.492 4.492 3.641 0.851 RESID 12 (E): CA 55.200 55.200 56.365 -1.165 RESID 12 (E): CB 32.100 32.100 29.898 2.202 RESID 13 (R): N 127.239 127.239 123.697 3.542 RESID 13 (R): HA 4.398 4.398 4.395 0.003 RESID 13 (R): CA 53.700 53.700 53.465 0.235 RESID 13 (R): CB 34.450 34.450 33.354 1.096 RESID 14 (Q): N 116.920 116.920 117.610 -0.690 RESID 14 (Q): HA 5.388 5.388 4.586 0.802 RESID 14 (Q): CA 54.500 54.500 54.221 0.279 RESID 14 (Q): CB 32.500 32.500 32.128 0.372 RESID 15 (D): N 124.757 124.757 120.285 4.472 RESID 15 (D): HA 4.924 4.924 4.848 0.076 RESID 15 (D): CA 52.200 52.200 52.301 -0.101 RESID 15 (D): CB 41.600 41.600 41.783 -0.183 RESID 16 (V): N 116.200 116.200 117.295 -1.095 RESID 16 (V): HA 4.060 4.060 3.875 0.185 RESID 16 (V): CA 64.400 64.400 64.512 -0.112 RESID 16 (V): CB 31.700 31.700 31.516 0.184 RESID 17 (L): N 122.200 122.200 119.169 3.031 RESID 17 (L): HA 4.460 4.460 4.252 0.208 RESID 17 (L): CA 54.500 54.500 55.705 -1.205 RESID 17 (L): CB 42.000 42.000 42.472 -0.472 RESID 18 (G): N 110.115 110.115 105.018 5.097 RESID 18 (G): CA 45.400 45.400 44.659 0.741 RESID 19 (R): N 124.176 124.176 122.832 1.344 RESID 19 (R): HA 4.480 4.480 4.084 0.396 RESID 19 (R): CA 56.100 56.100 55.545 0.554 RESID 19 (R): CB 31.000 31.000 29.422 1.578 RESID 20 (T): N 122.884 122.884 121.854 1.030 RESID 20 (T): HA 4.923 4.923 4.281 0.642 RESID 20 (T): CA 63.300 63.300 62.196 1.104 RESID 20 (T): CB 70.100 70.100 68.646 1.454 RESID 21 (Y): N 124.950 124.950 125.697 -0.747 RESID 21 (Y): HA 4.600 4.600 5.134 -0.534 RESID 21 (Y): CA 55.300 55.300 54.702 0.598 RESID 21 (Y): CB 38.990 38.990 40.108 -1.117 RESID 22 (Y): N 117.171 117.171 121.584 -4.413 RESID 22 (Y): HA 5.390 5.390 5.136 0.254 RESID 22 (Y): CA 56.800 56.800 57.175 -0.375 RESID 22 (Y): CB 42.000 42.000 40.842 1.158 RESID 23 (V): N 121.094 121.094 118.763 2.331 RESID 23 (V): HA 5.160 5.160 4.823 0.337 RESID 23 (V): CA 59.470 59.470 60.350 -0.880 RESID 23 (V): CB 35.960 35.960 36.091 -0.131 RESID 24 (N): N 127.615 127.615 125.803 1.812 RESID 24 (N): HA 4.500 4.500 4.847 -0.347 RESID 24 (N): CA 51.100 51.100 50.753 0.347 RESID 24 (N): CB 37.900 37.900 38.845 -0.945 RESID 25 (H): N 125.650 125.650 125.223 0.427 RESID 25 (H): HA 4.183 4.183 4.362 -0.179 RESID 25 (H): CA 59.200 59.200 59.045 0.155 RESID 25 (H): CB 30.640 30.640 30.339 0.301 RESID 26 (E): N 121.083 121.083 120.102 0.981 RESID 26 (E): HA 4.040 4.040 4.133 -0.093 RESID 26 (E): CA 58.780 58.780 58.990 -0.210 RESID 26 (E): CB 29.500 29.500 29.672 -0.172 RESID 27 (S): N 113.187 113.187 111.763 1.424 RESID 27 (S): HA 4.340 4.340 4.416 -0.076 RESID 27 (S): CA 58.000 58.000 57.743 0.257 RESID 27 (S): CB 64.000 64.000 63.642 0.358 RESID 28 (R): N 120.515 120.515 118.297 2.218 RESID 28 (R): HA 3.830 3.830 3.980 -0.150 RESID 28 (R): CA 57.000 57.000 57.146 -0.146 RESID 28 (R): CB 26.500 26.500 27.065 -0.565 RESID 29 (T): N 114.678 114.678 115.080 -0.402 RESID 29 (T): HA 4.560 4.560 4.229 0.331 RESID 29 (T): CA 61.700 61.700 63.112 -1.413 RESID 29 (T): CB 70.870 70.870 69.413 1.457 RESID 30 (T): N 120.059 120.059 118.187 1.872 RESID 30 (T): HA 5.460 5.460 5.315 0.145 RESID 30 (T): CA 60.600 60.600 60.113 0.487 RESID 30 (T): CB 71.250 71.250 70.675 0.575 RESID 31 (Q): N 120.513 120.513 124.074 -3.561 RESID 31 (Q): HA 4.880 4.880 4.901 -0.021 RESID 31 (Q): CA 54.500 54.500 54.700 -0.200 RESID 31 (Q): CB 32.300 32.300 32.663 -0.362 RESID 32 (W): N 121.733 121.733 127.767 -6.034 RESID 32 (W): HA 4.880 4.880 4.801 0.079 RESID 32 (W): CA 58.700 58.700 59.220 -0.520 RESID 32 (W): CB 30.200 30.200 30.578 -0.378 RESID 33 (K): N 120.387 120.387 116.513 3.874 RESID 33 (K): HA 4.340 4.340 4.643 -0.303 RESID 33 (K): CA 55.300 55.300 54.049 1.251 RESID 33 (K): CB 33.680 33.680 33.483 0.197 RESID 34 (R): N 129.060 129.060 120.245 8.815 RESID 34 (R): HA 2.720 2.720 3.585 -0.865 RESID 34 (R): CA 54.500 54.500 53.549 0.951 RESID 34 (R): CB 30.000 30.000 29.499 0.501 RESID 35 (P): HA 3.840 3.840 4.079 -0.239 RESID 35 (P): CA 62.060 62.060 62.302 -0.242 RESID 35 (P): CB 30.940 30.940 30.983 -0.042 RESID 36 (S): N 119.037 119.037 121.295 -2.258 RESID 36 (S): HA 4.657 4.657 4.384 0.273 RESID 36 (S): CA 56.100 56.100 57.214 -1.114 RESID 36 (S): CB 64.000 64.000 63.110 0.890 RESID 37 (P): HA 4.300 4.300 4.425 -0.125 RESID 37 (P): CA 64.050 64.050 63.422 0.628 RESID 37 (P): CB 32.150 32.150 31.885 0.265 RESID 38 (E): N 119.617 119.617 119.266 0.351 RESID 38 (E): HA 4.290 4.290 4.269 0.021 RESID 38 (E): CA 56.440 56.440 55.619 0.821 RESID 38 (E): CB 30.270 30.270 28.154 2.116 N HA C CA CB H RESID 5 (P): ----- -0.122 ----- -0.385 1.086 ----- RESID 6 (L): -1.729 -0.452 ----- 1.379 -1.470 ----- RESID 7 (P): ----- 0.199 ----- -0.738 -0.936 ----- RESID 8 (P): ----- -0.016 ----- -0.178 0.226 ----- RESID 9 (G): 1.124 ----- ----- 0.221 ----- ----- RESID 10 (W): -3.038 0.367 ----- -1.342 1.621 ----- RESID 11 (E): 2.963 -0.126 ----- 0.454 0.991 ----- RESID 12 (E): 1.970 0.851 ----- -1.165 2.202 ----- RESID 13 (R): 3.542 0.003 ----- 0.235 1.096 ----- RESID 14 (Q): -0.690 0.802 ----- 0.279 0.372 ----- RESID 15 (D): 4.472 0.076 ----- -0.101 -0.183 ----- RESID 16 (V): -1.095 0.185 ----- -0.112 0.184 ----- RESID 17 (L): 3.031 0.208 ----- -1.205 -0.472 ----- RESID 18 (G): 5.097 ----- ----- 0.741 ----- ----- RESID 19 (R): 1.344 0.396 ----- 0.554 1.578 ----- RESID 20 (T): 1.030 0.642 ----- 1.104 1.454 ----- RESID 21 (Y): -0.747 -0.534 ----- 0.598 -1.117 ----- RESID 22 (Y): -4.413 0.254 ----- -0.375 1.158 ----- RESID 23 (V): 2.331 0.337 ----- -0.880 -0.131 ----- RESID 24 (N): 1.812 -0.347 ----- 0.347 -0.945 ----- RESID 25 (H): 0.427 -0.179 ----- 0.155 0.301 ----- RESID 26 (E): 0.981 -0.093 ----- -0.210 -0.172 ----- RESID 27 (S): 1.424 -0.076 ----- 0.257 0.358 ----- RESID 28 (R): 2.218 -0.150 ----- -0.146 -0.565 ----- RESID 29 (T): -0.402 0.331 ----- -1.413 1.457 ----- RESID 30 (T): 1.872 0.145 ----- 0.487 0.575 ----- RESID 31 (Q): -3.561 -0.021 ----- -0.200 -0.362 ----- RESID 32 (W): -6.034 0.079 ----- -0.520 -0.378 ----- RESID 33 (K): 3.874 -0.303 ----- 1.251 0.197 ----- RESID 34 (R): 8.815 -0.865 ----- 0.951 0.501 ----- RESID 35 (P): ----- -0.239 ----- -0.242 -0.042 ----- RESID 36 (S): -2.258 0.273 ----- -1.114 0.890 ----- RESID 37 (P): ----- -0.125 ----- 0.628 0.265 ----- RESID 38 (E): 0.351 0.021 ----- 0.821 2.116 ----- DATA CS_STAT_INFO N RMS: 3.105 ppm Count: 30 Average Difference: -0.762 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 35 Average Difference: -0.073 +/- 0.368 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: 0.733 ppm Count: 35 Average Difference: -0.015 +/- 0.743 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 33 Average Difference: -0.321 +/- 0.961 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 4 (S): N 119.600 119.600 116.711 2.889 RESID 4 (S): HA 4.758 4.758 4.785 -0.027 RESID 4 (S): CA 56.570 56.570 55.760 0.810 RESID 4 (S): CB 62.730 62.730 63.924 -1.194 RESID 5 (P): HA 4.400 4.400 4.414 -0.014 RESID 5 (P): CA 62.900 62.900 63.072 -0.172 RESID 5 (P): CB 32.160 32.160 31.863 0.297 RESID 6 (L): N 124.496 124.496 126.150 -1.654 RESID 6 (L): HA 4.340 4.340 4.368 -0.028 RESID 6 (L): CA 52.660 52.660 52.908 -0.248 RESID 6 (L): CB 41.655 41.655 41.765 -0.110 RESID 7 (P): HA 4.808 4.808 4.591 0.217 RESID 7 (P): CA 61.200 61.200 61.618 -0.418 RESID 7 (P): CB 30.100 30.100 31.102 -1.002 RESID 8 (P): HA 4.397 4.397 4.417 -0.020 RESID 8 (P): CA 64.020 64.020 64.231 -0.211 RESID 8 (P): CB 32.030 32.030 31.763 0.267 RESID 9 (G): N 112.160 112.160 111.204 0.956 RESID 9 (G): CA 45.000 45.000 44.857 0.143 RESID 10 (W): N 119.103 119.103 123.797 -4.694 RESID 10 (W): HA 5.290 5.290 4.902 0.388 RESID 10 (W): CA 56.400 56.400 57.665 -1.265 RESID 10 (W): CB 32.500 32.500 29.286 3.214 RESID 11 (E): N 121.875 121.875 124.015 -2.140 RESID 11 (E): HA 4.728 4.728 4.738 -0.010 RESID 11 (E): CA 54.910 54.910 54.488 0.422 RESID 11 (E): CB 34.400 34.400 32.260 2.140 RESID 12 (E): N 126.047 126.047 125.611 0.436 RESID 12 (E): HA 4.492 4.492 4.392 0.100 RESID 12 (E): CA 55.200 55.200 56.668 -1.468 RESID 12 (E): CB 32.100 32.100 30.485 1.615 RESID 13 (R): N 127.239 127.239 125.467 1.772 RESID 13 (R): HA 4.398 4.398 4.537 -0.139 RESID 13 (R): CA 53.700 53.700 53.666 0.034 RESID 13 (R): CB 34.450 34.450 34.056 0.394 RESID 14 (Q): N 116.920 116.920 120.257 -3.337 RESID 14 (Q): HA 5.388 5.388 4.463 0.925 RESID 14 (Q): CA 54.500 54.500 54.539 -0.039 RESID 14 (Q): CB 32.500 32.500 30.224 2.276 RESID 15 (D): N 124.757 124.757 121.312 3.445 RESID 15 (D): HA 4.924 4.924 4.798 0.126 RESID 15 (D): CA 52.200 52.200 53.331 -1.131 RESID 15 (D): CB 41.600 41.600 43.074 -1.474 RESID 16 (V): N 116.200 116.200 120.692 -4.492 RESID 16 (V): HA 4.060 4.060 3.951 0.109 RESID 16 (V): CA 64.400 64.400 64.346 0.054 RESID 16 (V): CB 31.700 31.700 32.040 -0.340 RESID 17 (L): N 122.200 122.200 120.270 1.930 RESID 17 (L): HA 4.460 4.460 4.327 0.133 RESID 17 (L): CA 54.500 54.500 56.083 -1.583 RESID 17 (L): CB 42.000 42.000 42.557 -0.557 RESID 18 (G): N 110.115 110.115 104.430 5.685 RESID 18 (G): CA 45.400 45.400 44.650 0.750 RESID 19 (R): N 124.176 124.176 123.546 0.630 RESID 19 (R): HA 4.480 4.480 4.047 0.433 RESID 19 (R): CA 56.100 56.100 56.481 -0.381 RESID 19 (R): CB 31.000 31.000 29.642 1.358 RESID 20 (T): N 122.884 122.884 121.957 0.927 RESID 20 (T): HA 4.923 4.923 4.586 0.337 RESID 20 (T): CA 63.300 63.300 62.706 0.594 RESID 20 (T): CB 70.100 70.100 68.884 1.216 RESID 21 (Y): N 124.950 124.950 126.713 -1.763 RESID 21 (Y): HA 4.600 4.600 3.440 1.160 RESID 21 (Y): CA 55.300 55.300 55.491 -0.191 RESID 21 (Y): CB 38.990 38.990 38.840 0.150 RESID 22 (Y): N 117.171 117.171 114.331 2.840 RESID 22 (Y): HA 5.390 5.390 5.384 0.006 RESID 22 (Y): CA 56.800 56.800 55.940 0.860 RESID 22 (Y): CB 42.000 42.000 42.036 -0.036 RESID 23 (V): N 121.094 121.094 120.180 0.914 RESID 23 (V): HA 5.160 5.160 4.757 0.403 RESID 23 (V): CA 59.470 59.470 59.078 0.392 RESID 23 (V): CB 35.960 35.960 35.186 0.774 RESID 24 (N): N 127.615 127.615 127.488 0.127 RESID 24 (N): HA 4.500 4.500 4.193 0.307 RESID 24 (N): CA 51.100 51.100 52.720 -1.620 RESID 24 (N): CB 37.900 37.900 38.085 -0.185 RESID 25 (H): N 125.650 125.650 126.518 -0.868 RESID 25 (H): HA 4.183 4.183 4.281 -0.098 RESID 25 (H): CA 59.200 59.200 58.474 0.726 RESID 25 (H): CB 30.640 30.640 30.239 0.401 RESID 26 (E): N 121.083 121.083 119.612 1.471 RESID 26 (E): HA 4.040 4.040 4.234 -0.194 RESID 26 (E): CA 58.780 58.780 57.286 1.494 RESID 26 (E): CB 29.500 29.500 30.021 -0.521 RESID 27 (S): N 113.187 113.187 113.430 -0.243 RESID 27 (S): HA 4.340 4.340 4.499 -0.159 RESID 27 (S): CA 58.000 58.000 57.667 0.333 RESID 27 (S): CB 64.000 64.000 63.949 0.051 RESID 28 (R): N 120.515 120.515 116.559 3.956 RESID 28 (R): HA 3.830 3.830 3.878 -0.048 RESID 28 (R): CA 57.000 57.000 56.897 0.103 RESID 28 (R): CB 26.500 26.500 26.516 -0.016 RESID 29 (T): N 114.678 114.678 116.648 -1.970 RESID 29 (T): HA 4.560 4.560 4.422 0.138 RESID 29 (T): CA 61.700 61.700 62.969 -1.269 RESID 29 (T): CB 70.870 70.870 70.277 0.593 RESID 30 (T): N 120.059 120.059 124.084 -4.025 RESID 30 (T): HA 5.460 5.460 5.021 0.439 RESID 30 (T): CA 60.600 60.600 61.874 -1.274 RESID 30 (T): CB 71.250 71.250 69.729 1.521 RESID 31 (Q): N 120.513 120.513 127.313 -6.800 RESID 31 (Q): HA 4.880 4.880 4.764 0.116 RESID 31 (Q): CA 54.500 54.500 54.416 0.083 RESID 31 (Q): CB 32.300 32.300 32.784 -0.484 RESID 32 (W): N 121.733 121.733 125.887 -4.154 RESID 32 (W): HA 4.880 4.880 5.009 -0.129 RESID 32 (W): CA 58.700 58.700 55.919 2.781 RESID 32 (W): CB 30.200 30.200 29.844 0.356 RESID 33 (K): N 120.387 120.387 120.746 -0.359 RESID 33 (K): HA 4.340 4.340 4.673 -0.333 RESID 33 (K): CA 55.300 55.300 54.942 0.358 RESID 33 (K): CB 33.680 33.680 34.892 -1.212 RESID 34 (R): N 129.060 129.060 125.190 3.870 RESID 34 (R): HA 2.720 2.720 4.017 -1.297 RESID 34 (R): CA 54.500 54.500 54.617 -0.117 RESID 34 (R): CB 30.000 30.000 29.760 0.240 RESID 35 (P): HA 3.840 3.840 4.141 -0.301 RESID 35 (P): CA 62.060 62.060 62.354 -0.294 RESID 35 (P): CB 30.940 30.940 31.475 -0.535 RESID 36 (S): N 119.037 119.037 120.608 -1.571 RESID 36 (S): HA 4.657 4.657 4.434 0.224 RESID 36 (S): CA 56.100 56.100 56.968 -0.868 RESID 36 (S): CB 64.000 64.000 63.040 0.960 RESID 37 (P): HA 4.300 4.300 4.412 -0.112 RESID 37 (P): CA 64.050 64.050 63.162 0.888 RESID 37 (P): CB 32.150 32.150 30.880 1.270 RESID 38 (E): N 119.617 119.617 119.778 -0.161 RESID 38 (E): HA 4.290 4.290 4.400 -0.110 RESID 38 (E): CA 56.440 56.440 55.202 1.238 RESID 38 (E): CB 30.270 30.270 28.908 1.362 N HA C CA CB H RESID 5 (P): ----- -0.014 ----- -0.172 0.297 ----- RESID 6 (L): -1.654 -0.028 ----- -0.248 -0.110 ----- RESID 7 (P): ----- 0.217 ----- -0.418 -1.002 ----- RESID 8 (P): ----- -0.020 ----- -0.211 0.267 ----- RESID 9 (G): 0.956 ----- ----- 0.143 ----- ----- RESID 10 (W): -4.694 0.388 ----- -1.265 3.214 ----- RESID 11 (E): -2.140 -0.010 ----- 0.422 2.140 ----- RESID 12 (E): 0.436 0.100 ----- -1.468 1.615 ----- RESID 13 (R): 1.772 -0.139 ----- 0.034 0.394 ----- RESID 14 (Q): -3.337 0.925 ----- -0.039 2.276 ----- RESID 15 (D): 3.445 0.126 ----- -1.131 -1.474 ----- RESID 16 (V): -4.492 0.109 ----- 0.054 -0.340 ----- RESID 17 (L): 1.930 0.133 ----- -1.583 -0.557 ----- RESID 18 (G): 5.685 ----- ----- 0.750 ----- ----- RESID 19 (R): 0.630 0.433 ----- -0.381 1.358 ----- RESID 20 (T): 0.927 0.337 ----- 0.594 1.216 ----- RESID 21 (Y): -1.763 1.160 ----- -0.191 0.150 ----- RESID 22 (Y): 2.840 0.006 ----- 0.860 -0.036 ----- RESID 23 (V): 0.914 0.403 ----- 0.392 0.774 ----- RESID 24 (N): 0.127 0.307 ----- -1.620 -0.185 ----- RESID 25 (H): -0.868 -0.098 ----- 0.726 0.401 ----- RESID 26 (E): 1.471 -0.194 ----- 1.494 -0.521 ----- RESID 27 (S): -0.243 -0.159 ----- 0.333 0.051 ----- RESID 28 (R): 3.956 -0.048 ----- 0.103 -0.016 ----- RESID 29 (T): -1.970 0.138 ----- -1.269 0.593 ----- RESID 30 (T): -4.025 0.439 ----- -1.274 1.521 ----- RESID 31 (Q): -6.800 0.116 ----- 0.083 -0.484 ----- RESID 32 (W): -4.154 -0.129 ----- 2.781 0.356 ----- RESID 33 (K): -0.359 -0.333 ----- 0.358 -1.212 ----- RESID 34 (R): 3.870 -1.297 ----- -0.117 0.240 ----- RESID 35 (P): ----- -0.301 ----- -0.294 -0.535 ----- RESID 36 (S): -1.571 0.224 ----- -0.868 0.960 ----- RESID 37 (P): ----- -0.112 ----- 0.888 1.270 ----- RESID 38 (E): -0.161 -0.110 ----- 1.238 1.362 ----- DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 30 Average Difference: 0.213 +/- 2.953 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 35 Average Difference: -0.101 +/- 0.400 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: 0.933 ppm Count: 35 Average Difference: 0.014 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 33 Average Difference: -0.388 +/- 1.072 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 4 (S): N 119.600 119.600 121.449 -1.849 RESID 4 (S): HA 4.758 4.758 4.656 0.102 RESID 4 (S): CA 56.570 56.570 55.911 0.659 RESID 4 (S): CB 62.730 62.730 62.940 -0.210 RESID 5 (P): HA 4.400 4.400 4.377 0.023 RESID 5 (P): CA 62.900 62.900 63.334 -0.434 RESID 5 (P): CB 32.160 32.160 31.197 0.963 RESID 6 (L): N 124.496 124.496 126.755 -2.259 RESID 6 (L): HA 4.340 4.340 4.561 -0.221 RESID 6 (L): CA 52.660 52.660 52.254 0.406 RESID 6 (L): CB 41.655 41.655 42.686 -1.031 RESID 7 (P): HA 4.808 4.808 4.736 0.072 RESID 7 (P): CA 61.200 61.200 61.542 -0.342 RESID 7 (P): CB 30.100 30.100 31.295 -1.195 RESID 8 (P): HA 4.397 4.397 4.251 0.146 RESID 8 (P): CA 64.020 64.020 64.051 -0.031 RESID 8 (P): CB 32.030 32.030 31.430 0.600 RESID 9 (G): N 112.160 112.160 110.506 1.654 RESID 9 (G): CA 45.000 45.000 44.574 0.426 RESID 10 (W): N 119.103 119.103 123.107 -4.004 RESID 10 (W): HA 5.290 5.290 4.903 0.387 RESID 10 (W): CA 56.400 56.400 57.688 -1.288 RESID 10 (W): CB 32.500 32.500 29.554 2.946 RESID 11 (E): N 121.875 121.875 123.855 -1.980 RESID 11 (E): HA 4.728 4.728 4.775 -0.047 RESID 11 (E): CA 54.910 54.910 54.446 0.464 RESID 11 (E): CB 34.400 34.400 32.404 1.996 RESID 12 (E): N 126.047 126.047 123.863 2.184 RESID 12 (E): HA 4.492 4.492 3.848 0.644 RESID 12 (E): CA 55.200 55.200 55.816 -0.617 RESID 12 (E): CB 32.100 32.100 29.805 2.295 RESID 13 (R): N 127.239 127.239 125.082 2.157 RESID 13 (R): HA 4.398 4.398 4.444 -0.046 RESID 13 (R): CA 53.700 53.700 53.067 0.633 RESID 13 (R): CB 34.450 34.450 32.838 1.612 RESID 14 (Q): N 116.920 116.920 119.771 -2.851 RESID 14 (Q): HA 5.388 5.388 4.695 0.693 RESID 14 (Q): CA 54.500 54.500 54.713 -0.213 RESID 14 (Q): CB 32.500 32.500 30.812 1.688 RESID 15 (D): N 124.757 124.757 125.813 -1.056 RESID 15 (D): HA 4.924 4.924 4.825 0.099 RESID 15 (D): CA 52.200 52.200 54.376 -2.176 RESID 15 (D): CB 41.600 41.600 43.190 -1.589 RESID 16 (V): N 116.200 116.200 119.287 -3.087 RESID 16 (V): HA 4.060 4.060 3.928 0.132 RESID 16 (V): CA 64.400 64.400 64.724 -0.324 RESID 16 (V): CB 31.700 31.700 31.758 -0.058 RESID 17 (L): N 122.200 122.200 119.147 3.053 RESID 17 (L): HA 4.460 4.460 4.280 0.180 RESID 17 (L): CA 54.500 54.500 55.365 -0.866 RESID 17 (L): CB 42.000 42.000 41.905 0.095 RESID 18 (G): N 110.115 110.115 103.806 6.309 RESID 18 (G): CA 45.400 45.400 45.098 0.302 RESID 19 (R): N 124.176 124.176 122.346 1.830 RESID 19 (R): HA 4.480 4.480 4.398 0.082 RESID 19 (R): CA 56.100 56.100 55.615 0.485 RESID 19 (R): CB 31.000 31.000 30.371 0.629 RESID 20 (T): N 122.884 122.884 118.247 4.637 RESID 20 (T): HA 4.923 4.923 4.700 0.223 RESID 20 (T): CA 63.300 63.300 62.134 1.166 RESID 20 (T): CB 70.100 70.100 68.629 1.471 RESID 21 (Y): N 124.950 124.950 125.668 -0.718 RESID 21 (Y): HA 4.600 4.600 5.079 -0.479 RESID 21 (Y): CA 55.300 55.300 54.763 0.537 RESID 21 (Y): CB 38.990 38.990 39.241 -0.251 RESID 22 (Y): N 117.171 117.171 123.293 -6.122 RESID 22 (Y): HA 5.390 5.390 5.317 0.073 RESID 22 (Y): CA 56.800 56.800 56.717 0.083 RESID 22 (Y): CB 42.000 42.000 41.248 0.752 RESID 23 (V): N 121.094 121.094 118.151 2.943 RESID 23 (V): HA 5.160 5.160 4.631 0.529 RESID 23 (V): CA 59.470 59.470 59.598 -0.128 RESID 23 (V): CB 35.960 35.960 34.948 1.012 RESID 24 (N): N 127.615 127.615 127.146 0.469 RESID 24 (N): HA 4.500 4.500 4.812 -0.312 RESID 24 (N): CA 51.100 51.100 51.387 -0.287 RESID 24 (N): CB 37.900 37.900 39.916 -2.016 RESID 25 (H): N 125.650 125.650 123.478 2.172 RESID 25 (H): HA 4.183 4.183 4.259 -0.076 RESID 25 (H): CA 59.200 59.200 58.675 0.525 RESID 25 (H): CB 30.640 30.640 30.379 0.261 RESID 26 (E): N 121.083 121.083 118.411 2.672 RESID 26 (E): HA 4.040 4.040 4.136 -0.096 RESID 26 (E): CA 58.780 58.780 58.794 -0.014 RESID 26 (E): CB 29.500 29.500 30.034 -0.534 RESID 27 (S): N 113.187 113.187 113.934 -0.747 RESID 27 (S): HA 4.340 4.340 4.365 -0.025 RESID 27 (S): CA 58.000 58.000 59.744 -1.744 RESID 27 (S): CB 64.000 64.000 63.173 0.827 RESID 28 (R): N 120.515 120.515 115.680 4.835 RESID 28 (R): HA 3.830 3.830 4.001 -0.171 RESID 28 (R): CA 57.000 57.000 56.843 0.157 RESID 28 (R): CB 26.500 26.500 27.386 -0.886 RESID 29 (T): N 114.678 114.678 115.337 -0.659 RESID 29 (T): HA 4.560 4.560 4.257 0.303 RESID 29 (T): CA 61.700 61.700 62.676 -0.976 RESID 29 (T): CB 70.870 70.870 69.347 1.523 RESID 30 (T): N 120.059 120.059 119.611 0.448 RESID 30 (T): HA 5.460 5.460 5.072 0.388 RESID 30 (T): CA 60.600 60.600 60.144 0.456 RESID 30 (T): CB 71.250 71.250 70.363 0.887 RESID 31 (Q): N 120.513 120.513 123.923 -3.410 RESID 31 (Q): HA 4.880 4.880 4.548 0.332 RESID 31 (Q): CA 54.500 54.500 55.393 -0.893 RESID 31 (Q): CB 32.300 32.300 32.450 -0.150 RESID 32 (W): N 121.733 121.733 124.613 -2.880 RESID 32 (W): HA 4.880 4.880 4.829 0.051 RESID 32 (W): CA 58.700 58.700 58.596 0.103 RESID 32 (W): CB 30.200 30.200 30.124 0.076 RESID 33 (K): N 120.387 120.387 119.838 0.549 RESID 33 (K): HA 4.340 4.340 4.417 -0.077 RESID 33 (K): CA 55.300 55.300 55.667 -0.367 RESID 33 (K): CB 33.680 33.680 33.661 0.019 RESID 34 (R): N 129.060 129.060 123.968 5.092 RESID 34 (R): HA 2.720 2.720 3.254 -0.534 RESID 34 (R): CA 54.500 54.500 54.272 0.229 RESID 34 (R): CB 30.000 30.000 28.924 1.076 RESID 35 (P): HA 3.840 3.840 3.799 0.041 RESID 35 (P): CA 62.060 62.060 62.202 -0.142 RESID 35 (P): CB 30.940 30.940 31.278 -0.338 RESID 36 (S): N 119.037 119.037 116.831 2.206 RESID 36 (S): HA 4.657 4.657 4.417 0.240 RESID 36 (S): CA 56.100 56.100 56.876 -0.776 RESID 36 (S): CB 64.000 64.000 62.478 1.522 RESID 37 (P): HA 4.300 4.300 4.504 -0.204 RESID 37 (P): CA 64.050 64.050 63.046 1.004 RESID 37 (P): CB 32.150 32.150 31.368 0.782 RESID 38 (E): N 119.617 119.617 119.654 -0.037 RESID 38 (E): HA 4.290 4.290 4.267 0.023 RESID 38 (E): CA 56.440 56.440 55.666 0.774 RESID 38 (E): CB 30.270 30.270 28.234 2.036 N HA C CA CB H RESID 5 (P): ----- 0.023 ----- -0.434 0.963 ----- RESID 6 (L): -2.259 -0.221 ----- 0.406 -1.031 ----- RESID 7 (P): ----- 0.072 ----- -0.342 -1.195 ----- RESID 8 (P): ----- 0.146 ----- -0.031 0.600 ----- RESID 9 (G): 1.654 ----- ----- 0.426 ----- ----- RESID 10 (W): -4.004 0.387 ----- -1.288 2.946 ----- RESID 11 (E): -1.980 -0.047 ----- 0.464 1.996 ----- RESID 12 (E): 2.184 0.644 ----- -0.617 2.295 ----- RESID 13 (R): 2.157 -0.046 ----- 0.633 1.612 ----- RESID 14 (Q): -2.851 0.693 ----- -0.213 1.688 ----- RESID 15 (D): -1.056 0.099 ----- -2.176 -1.589 ----- RESID 16 (V): -3.087 0.132 ----- -0.324 -0.058 ----- RESID 17 (L): 3.053 0.180 ----- -0.866 0.095 ----- RESID 18 (G): 6.309 ----- ----- 0.302 ----- ----- RESID 19 (R): 1.830 0.082 ----- 0.485 0.629 ----- RESID 20 (T): 4.637 0.223 ----- 1.166 1.471 ----- RESID 21 (Y): -0.718 -0.479 ----- 0.537 -0.251 ----- RESID 22 (Y): -6.122 0.073 ----- 0.083 0.752 ----- RESID 23 (V): 2.943 0.529 ----- -0.128 1.012 ----- RESID 24 (N): 0.469 -0.312 ----- -0.287 -2.016 ----- RESID 25 (H): 2.172 -0.076 ----- 0.525 0.261 ----- RESID 26 (E): 2.672 -0.096 ----- -0.014 -0.534 ----- RESID 27 (S): -0.747 -0.025 ----- -1.744 0.827 ----- RESID 28 (R): 4.835 -0.171 ----- 0.157 -0.886 ----- RESID 29 (T): -0.659 0.303 ----- -0.976 1.523 ----- RESID 30 (T): 0.448 0.388 ----- 0.456 0.887 ----- RESID 31 (Q): -3.410 0.332 ----- -0.893 -0.150 ----- RESID 32 (W): -2.880 0.051 ----- 0.103 0.076 ----- RESID 33 (K): 0.549 -0.077 ----- -0.367 0.019 ----- RESID 34 (R): 5.092 -0.534 ----- 0.229 1.076 ----- RESID 35 (P): ----- 0.041 ----- -0.142 -0.338 ----- RESID 36 (S): 2.206 0.240 ----- -0.776 1.522 ----- RESID 37 (P): ----- -0.204 ----- 1.004 0.782 ----- RESID 38 (E): -0.037 0.023 ----- 0.774 2.036 ----- DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 30 Average Difference: -0.385 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 35 Average Difference: -0.104 +/- 0.297 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: 0.740 ppm Count: 35 Average Difference: 0.092 +/- 0.745 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 33 Average Difference: -0.509 +/- 1.156 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 4 (S): N 119.600 119.600 117.648 1.952 RESID 4 (S): HA 4.758 4.758 4.714 0.044 RESID 4 (S): CA 56.570 56.570 56.054 0.516 RESID 4 (S): CB 62.730 62.730 65.265 -2.535 RESID 5 (P): HA 4.400 4.400 4.498 -0.098 RESID 5 (P): CA 62.900 62.900 62.944 -0.044 RESID 5 (P): CB 32.160 32.160 32.032 0.128 RESID 6 (L): N 124.496 124.496 125.816 -1.320 RESID 6 (L): HA 4.340 4.340 4.431 -0.091 RESID 6 (L): CA 52.660 52.660 52.882 -0.222 RESID 6 (L): CB 41.655 41.655 41.641 0.014 RESID 7 (P): HA 4.808 4.808 4.822 -0.014 RESID 7 (P): CA 61.200 61.200 61.279 -0.078 RESID 7 (P): CB 30.100 30.100 31.026 -0.926 RESID 8 (P): HA 4.397 4.397 4.308 0.089 RESID 8 (P): CA 64.020 64.020 64.094 -0.074 RESID 8 (P): CB 32.030 32.030 31.521 0.509 RESID 9 (G): N 112.160 112.160 110.925 1.235 RESID 9 (G): CA 45.000 45.000 44.809 0.191 RESID 10 (W): N 119.103 119.103 123.213 -4.110 RESID 10 (W): HA 5.290 5.290 4.901 0.389 RESID 10 (W): CA 56.400 56.400 57.641 -1.241 RESID 10 (W): CB 32.500 32.500 29.737 2.763 RESID 11 (E): N 121.875 121.875 123.705 -1.830 RESID 11 (E): HA 4.728 4.728 4.800 -0.072 RESID 11 (E): CA 54.910 54.910 54.422 0.488 RESID 11 (E): CB 34.400 34.400 32.518 1.882 RESID 12 (E): N 126.047 126.047 123.963 2.084 RESID 12 (E): HA 4.492 4.492 3.514 0.978 RESID 12 (E): CA 55.200 55.200 56.205 -1.005 RESID 12 (E): CB 32.100 32.100 29.695 2.405 RESID 13 (R): N 127.239 127.239 125.468 1.771 RESID 13 (R): HA 4.398 4.398 4.516 -0.118 RESID 13 (R): CA 53.700 53.700 53.576 0.124 RESID 13 (R): CB 34.450 34.450 33.585 0.865 RESID 14 (Q): N 116.920 116.920 119.209 -2.289 RESID 14 (Q): HA 5.388 5.388 4.588 0.800 RESID 14 (Q): CA 54.500 54.500 54.914 -0.414 RESID 14 (Q): CB 32.500 32.500 30.410 2.090 RESID 15 (D): N 124.757 124.757 123.945 0.812 RESID 15 (D): HA 4.924 4.924 4.860 0.064 RESID 15 (D): CA 52.200 52.200 53.529 -1.329 RESID 15 (D): CB 41.600 41.600 43.578 -1.978 RESID 16 (V): N 116.200 116.200 121.716 -5.516 RESID 16 (V): HA 4.060 4.060 3.853 0.207 RESID 16 (V): CA 64.400 64.400 64.951 -0.551 RESID 16 (V): CB 31.700 31.700 32.154 -0.454 RESID 17 (L): N 122.200 122.200 116.963 5.237 RESID 17 (L): HA 4.460 4.460 4.167 0.293 RESID 17 (L): CA 54.500 54.500 55.932 -1.432 RESID 17 (L): CB 42.000 42.000 42.192 -0.192 RESID 18 (G): N 110.115 110.115 103.545 6.570 RESID 18 (G): CA 45.400 45.400 44.854 0.546 RESID 19 (R): N 124.176 124.176 121.876 2.300 RESID 19 (R): HA 4.480 4.480 4.377 0.103 RESID 19 (R): CA 56.100 56.100 55.906 0.194 RESID 19 (R): CB 31.000 31.000 30.292 0.708 RESID 20 (T): N 122.884 122.884 122.088 0.796 RESID 20 (T): HA 4.923 4.923 4.676 0.247 RESID 20 (T): CA 63.300 63.300 62.844 0.455 RESID 20 (T): CB 70.100 70.100 68.736 1.364 RESID 21 (Y): N 124.950 124.950 126.396 -1.446 RESID 21 (Y): HA 4.600 4.600 5.334 -0.734 RESID 21 (Y): CA 55.300 55.300 54.689 0.611 RESID 21 (Y): CB 38.990 38.990 39.995 -1.005 RESID 22 (Y): N 117.171 117.171 120.937 -3.766 RESID 22 (Y): HA 5.390 5.390 5.310 0.080 RESID 22 (Y): CA 56.800 56.800 56.514 0.286 RESID 22 (Y): CB 42.000 42.000 41.534 0.466 RESID 23 (V): N 121.094 121.094 119.096 1.998 RESID 23 (V): HA 5.160 5.160 4.752 0.408 RESID 23 (V): CA 59.470 59.470 59.379 0.091 RESID 23 (V): CB 35.960 35.960 34.907 1.054 RESID 24 (N): N 127.615 127.615 127.684 -0.069 RESID 24 (N): HA 4.500 4.500 4.482 0.018 RESID 24 (N): CA 51.100 51.100 51.881 -0.781 RESID 24 (N): CB 37.900 37.900 38.838 -0.938 RESID 25 (H): N 125.650 125.650 125.665 -0.015 RESID 25 (H): HA 4.183 4.183 4.226 -0.043 RESID 25 (H): CA 59.200 59.200 59.173 0.027 RESID 25 (H): CB 30.640 30.640 30.197 0.443 RESID 26 (E): N 121.083 121.083 119.965 1.118 RESID 26 (E): HA 4.040 4.040 4.187 -0.147 RESID 26 (E): CA 58.780 58.780 58.118 0.662 RESID 26 (E): CB 29.500 29.500 30.012 -0.511 RESID 27 (S): N 113.187 113.187 113.178 0.009 RESID 27 (S): HA 4.340 4.340 4.509 -0.169 RESID 27 (S): CA 58.000 58.000 57.341 0.659 RESID 27 (S): CB 64.000 64.000 63.553 0.447 RESID 28 (R): N 120.515 120.515 118.058 2.457 RESID 28 (R): HA 3.830 3.830 4.058 -0.228 RESID 28 (R): CA 57.000 57.000 56.858 0.142 RESID 28 (R): CB 26.500 26.500 26.916 -0.416 RESID 29 (T): N 114.678 114.678 115.810 -1.132 RESID 29 (T): HA 4.560 4.560 4.484 0.076 RESID 29 (T): CA 61.700 61.700 61.691 0.009 RESID 29 (T): CB 70.870 70.870 71.117 -0.247 RESID 30 (T): N 120.059 120.059 118.286 1.773 RESID 30 (T): HA 5.460 5.460 5.177 0.283 RESID 30 (T): CA 60.600 60.600 60.091 0.509 RESID 30 (T): CB 71.250 71.250 70.007 1.243 RESID 31 (Q): N 120.513 120.513 123.735 -3.222 RESID 31 (Q): HA 4.880 4.880 4.662 0.218 RESID 31 (Q): CA 54.500 54.500 54.789 -0.289 RESID 31 (Q): CB 32.300 32.300 32.624 -0.324 RESID 32 (W): N 121.733 121.733 126.489 -4.756 RESID 32 (W): HA 4.880 4.880 4.857 0.023 RESID 32 (W): CA 58.700 58.700 57.869 0.831 RESID 32 (W): CB 30.200 30.200 30.365 -0.165 RESID 33 (K): N 120.387 120.387 118.351 2.036 RESID 33 (K): HA 4.340 4.340 4.636 -0.296 RESID 33 (K): CA 55.300 55.300 54.707 0.593 RESID 33 (K): CB 33.680 33.680 33.620 0.061 RESID 34 (R): N 129.060 129.060 120.236 8.824 RESID 34 (R): HA 2.720 2.720 3.659 -0.939 RESID 34 (R): CA 54.500 54.500 53.555 0.945 RESID 34 (R): CB 30.000 30.000 29.347 0.653 RESID 35 (P): HA 3.840 3.840 3.844 -0.004 RESID 35 (P): CA 62.060 62.060 62.385 -0.325 RESID 35 (P): CB 30.940 30.940 30.758 0.182 RESID 36 (S): N 119.037 119.037 119.770 -0.733 RESID 36 (S): HA 4.657 4.657 4.382 0.275 RESID 36 (S): CA 56.100 56.100 56.837 -0.737 RESID 36 (S): CB 64.000 64.000 62.314 1.686 RESID 37 (P): HA 4.300 4.300 4.382 -0.082 RESID 37 (P): CA 64.050 64.050 63.066 0.984 RESID 37 (P): CB 32.150 32.150 30.025 2.125 RESID 38 (E): N 119.617 119.617 121.634 -2.017 RESID 38 (E): HA 4.290 4.290 4.204 0.086 RESID 38 (E): CA 56.440 56.440 56.643 -0.203 RESID 38 (E): CB 30.270 30.270 28.208 2.062 N HA C CA CB H RESID 5 (P): ----- -0.098 ----- -0.044 0.128 ----- RESID 6 (L): -1.320 -0.091 ----- -0.222 0.014 ----- RESID 7 (P): ----- -0.014 ----- -0.078 -0.926 ----- RESID 8 (P): ----- 0.089 ----- -0.074 0.509 ----- RESID 9 (G): 1.235 ----- ----- 0.191 ----- ----- RESID 10 (W): -4.110 0.389 ----- -1.241 2.763 ----- RESID 11 (E): -1.830 -0.072 ----- 0.488 1.882 ----- RESID 12 (E): 2.084 0.978 ----- -1.005 2.405 ----- RESID 13 (R): 1.771 -0.118 ----- 0.124 0.865 ----- RESID 14 (Q): -2.289 0.800 ----- -0.414 2.090 ----- RESID 15 (D): 0.812 0.064 ----- -1.329 -1.978 ----- RESID 16 (V): -5.516 0.207 ----- -0.551 -0.454 ----- RESID 17 (L): 5.237 0.293 ----- -1.432 -0.192 ----- RESID 18 (G): 6.570 ----- ----- 0.546 ----- ----- RESID 19 (R): 2.300 0.103 ----- 0.194 0.708 ----- RESID 20 (T): 0.796 0.247 ----- 0.455 1.364 ----- RESID 21 (Y): -1.446 -0.734 ----- 0.611 -1.005 ----- RESID 22 (Y): -3.766 0.080 ----- 0.286 0.466 ----- RESID 23 (V): 1.998 0.408 ----- 0.091 1.054 ----- RESID 24 (N): -0.069 0.018 ----- -0.781 -0.938 ----- RESID 25 (H): -0.015 -0.043 ----- 0.027 0.443 ----- RESID 26 (E): 1.118 -0.147 ----- 0.662 -0.511 ----- RESID 27 (S): 0.009 -0.169 ----- 0.659 0.447 ----- RESID 28 (R): 2.457 -0.228 ----- 0.142 -0.416 ----- RESID 29 (T): -1.132 0.076 ----- 0.009 -0.247 ----- RESID 30 (T): 1.773 0.283 ----- 0.509 1.243 ----- RESID 31 (Q): -3.222 0.218 ----- -0.289 -0.324 ----- RESID 32 (W): -4.756 0.023 ----- 0.831 -0.165 ----- RESID 33 (K): 2.036 -0.296 ----- 0.593 0.061 ----- RESID 34 (R): 8.824 -0.939 ----- 0.945 0.653 ----- RESID 35 (P): ----- -0.004 ----- -0.325 0.182 ----- RESID 36 (S): -0.733 0.275 ----- -0.737 1.686 ----- RESID 37 (P): ----- -0.082 ----- 0.984 2.125 ----- RESID 38 (E): -2.017 0.086 ----- -0.203 2.062 ----- DATA CS_STAT_INFO N RMS: 3.158 ppm Count: 30 Average Difference: -0.292 +/- 3.199 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 35 Average Difference: -0.078 +/- 0.360 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: 0.630 ppm Count: 35 Average Difference: -0.004 +/- 0.640 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 33 Average Difference: -0.408 +/- 1.231 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 4 (S): N 119.600 119.600 116.957 2.643 RESID 4 (S): HA 4.758 4.758 4.418 0.340 RESID 4 (S): CA 56.570 56.570 60.470 -3.900 RESID 4 (S): CB 62.730 62.730 61.739 0.991 RESID 5 (P): HA 4.400 4.400 4.351 0.049 RESID 5 (P): CA 62.900 62.900 63.042 -0.142 RESID 5 (P): CB 32.160 32.160 31.545 0.615 RESID 6 (L): N 124.496 124.496 124.621 -0.125 RESID 6 (L): HA 4.340 4.340 4.732 -0.392 RESID 6 (L): CA 52.660 52.660 51.569 1.091 RESID 6 (L): CB 41.655 41.655 40.563 1.092 RESID 7 (P): HA 4.808 4.808 4.618 0.190 RESID 7 (P): CA 61.200 61.200 61.746 -0.546 RESID 7 (P): CB 30.100 30.100 31.008 -0.908 RESID 8 (P): HA 4.397 4.397 4.383 0.013 RESID 8 (P): CA 64.020 64.020 64.200 -0.180 RESID 8 (P): CB 32.030 32.030 31.911 0.119 RESID 9 (G): N 112.160 112.160 110.579 1.581 RESID 9 (G): CA 45.000 45.000 44.619 0.381 RESID 10 (W): N 119.103 119.103 122.816 -3.713 RESID 10 (W): HA 5.290 5.290 4.804 0.486 RESID 10 (W): CA 56.400 56.400 57.829 -1.429 RESID 10 (W): CB 32.500 32.500 29.681 2.819 RESID 11 (E): N 121.875 121.875 123.447 -1.572 RESID 11 (E): HA 4.728 4.728 4.684 0.044 RESID 11 (E): CA 54.910 54.910 54.435 0.475 RESID 11 (E): CB 34.400 34.400 32.663 1.737 RESID 12 (E): N 126.047 126.047 123.889 2.158 RESID 12 (E): HA 4.492 4.492 3.830 0.662 RESID 12 (E): CA 55.200 55.200 56.189 -0.989 RESID 12 (E): CB 32.100 32.100 30.003 2.097 RESID 13 (R): N 127.239 127.239 127.914 -0.675 RESID 13 (R): HA 4.398 4.398 4.479 -0.081 RESID 13 (R): CA 53.700 53.700 53.751 -0.051 RESID 13 (R): CB 34.450 34.450 33.145 1.305 RESID 14 (Q): N 116.920 116.920 121.499 -4.579 RESID 14 (Q): HA 5.388 5.388 4.462 0.926 RESID 14 (Q): CA 54.500 54.500 54.465 0.035 RESID 14 (Q): CB 32.500 32.500 29.901 2.599 RESID 15 (D): N 124.757 124.757 121.261 3.496 RESID 15 (D): HA 4.924 4.924 4.981 -0.057 RESID 15 (D): CA 52.200 52.200 52.871 -0.671 RESID 15 (D): CB 41.600 41.600 43.541 -1.941 RESID 16 (V): N 116.200 116.200 120.543 -4.343 RESID 16 (V): HA 4.060 4.060 3.909 0.151 RESID 16 (V): CA 64.400 64.400 64.206 0.194 RESID 16 (V): CB 31.700 31.700 32.116 -0.416 RESID 17 (L): N 122.200 122.200 118.654 3.546 RESID 17 (L): HA 4.460 4.460 4.333 0.127 RESID 17 (L): CA 54.500 54.500 55.368 -0.868 RESID 17 (L): CB 42.000 42.000 42.346 -0.346 RESID 18 (G): N 110.115 110.115 104.378 5.737 RESID 18 (G): CA 45.400 45.400 44.801 0.599 RESID 19 (R): N 124.176 124.176 122.542 1.634 RESID 19 (R): HA 4.480 4.480 4.306 0.174 RESID 19 (R): CA 56.100 56.100 55.123 0.977 RESID 19 (R): CB 31.000 31.000 29.468 1.532 RESID 20 (T): N 122.884 122.884 123.881 -0.997 RESID 20 (T): HA 4.923 4.923 4.500 0.423 RESID 20 (T): CA 63.300 63.300 63.472 -0.172 RESID 20 (T): CB 70.100 70.100 68.594 1.506 RESID 21 (Y): N 124.950 124.950 126.596 -1.646 RESID 21 (Y): HA 4.600 4.600 5.030 -0.430 RESID 21 (Y): CA 55.300 55.300 55.294 0.006 RESID 21 (Y): CB 38.990 38.990 39.866 -0.876 RESID 22 (Y): N 117.171 117.171 115.252 1.919 RESID 22 (Y): HA 5.390 5.390 5.519 -0.129 RESID 22 (Y): CA 56.800 56.800 56.673 0.127 RESID 22 (Y): CB 42.000 42.000 42.701 -0.701 RESID 23 (V): N 121.094 121.094 120.959 0.135 RESID 23 (V): HA 5.160 5.160 4.896 0.264 RESID 23 (V): CA 59.470 59.470 59.315 0.155 RESID 23 (V): CB 35.960 35.960 35.678 0.282 RESID 24 (N): N 127.615 127.615 127.337 0.278 RESID 24 (N): HA 4.500 4.500 4.534 -0.034 RESID 24 (N): CA 51.100 51.100 52.387 -1.287 RESID 24 (N): CB 37.900 37.900 38.820 -0.920 RESID 25 (H): N 125.650 125.650 123.648 2.002 RESID 25 (H): HA 4.183 4.183 4.296 -0.113 RESID 25 (H): CA 59.200 59.200 57.773 1.427 RESID 25 (H): CB 30.640 30.640 30.557 0.083 RESID 26 (E): N 121.083 121.083 120.872 0.211 RESID 26 (E): HA 4.040 4.040 4.250 -0.210 RESID 26 (E): CA 58.780 58.780 58.593 0.187 RESID 26 (E): CB 29.500 29.500 29.991 -0.492 RESID 27 (S): N 113.187 113.187 112.596 0.591 RESID 27 (S): HA 4.340 4.340 4.436 -0.096 RESID 27 (S): CA 58.000 58.000 58.136 -0.136 RESID 27 (S): CB 64.000 64.000 64.181 -0.181 RESID 28 (R): N 120.515 120.515 117.562 2.953 RESID 28 (R): HA 3.830 3.830 4.062 -0.232 RESID 28 (R): CA 57.000 57.000 56.886 0.114 RESID 28 (R): CB 26.500 26.500 26.737 -0.237 RESID 29 (T): N 114.678 114.678 115.339 -0.661 RESID 29 (T): HA 4.560 4.560 4.289 0.271 RESID 29 (T): CA 61.700 61.700 62.249 -0.549 RESID 29 (T): CB 70.870 70.870 69.535 1.335 RESID 30 (T): N 120.059 120.059 118.539 1.520 RESID 30 (T): HA 5.460 5.460 5.320 0.140 RESID 30 (T): CA 60.600 60.600 59.989 0.611 RESID 30 (T): CB 71.250 71.250 69.941 1.309 RESID 31 (Q): N 120.513 120.513 126.018 -5.505 RESID 31 (Q): HA 4.880 4.880 4.633 0.247 RESID 31 (Q): CA 54.500 54.500 54.438 0.062 RESID 31 (Q): CB 32.300 32.300 32.693 -0.393 RESID 32 (W): N 121.733 121.733 126.075 -4.342 RESID 32 (W): HA 4.880 4.880 4.769 0.111 RESID 32 (W): CA 58.700 58.700 58.217 0.483 RESID 32 (W): CB 30.200 30.200 30.091 0.109 RESID 33 (K): N 120.387 120.387 119.986 0.401 RESID 33 (K): HA 4.340 4.340 4.502 -0.162 RESID 33 (K): CA 55.300 55.300 56.129 -0.829 RESID 33 (K): CB 33.680 33.680 32.992 0.688 RESID 34 (R): N 129.060 129.060 120.807 8.253 RESID 34 (R): HA 2.720 2.720 4.287 -1.567 RESID 34 (R): CA 54.500 54.500 52.537 1.963 RESID 34 (R): CB 30.000 30.000 28.461 1.539 RESID 35 (P): HA 3.840 3.840 4.022 -0.182 RESID 35 (P): CA 62.060 62.060 62.587 -0.527 RESID 35 (P): CB 30.940 30.940 31.150 -0.210 RESID 36 (S): N 119.037 119.037 120.806 -1.769 RESID 36 (S): HA 4.657 4.657 4.469 0.188 RESID 36 (S): CA 56.100 56.100 56.150 -0.050 RESID 36 (S): CB 64.000 64.000 62.514 1.486 RESID 37 (P): HA 4.300 4.300 4.341 -0.041 RESID 37 (P): CA 64.050 64.050 63.221 0.829 RESID 37 (P): CB 32.150 32.150 30.354 1.796 RESID 38 (E): N 119.617 119.617 119.714 -0.097 RESID 38 (E): HA 4.290 4.290 4.226 0.064 RESID 38 (E): CA 56.440 56.440 55.818 0.622 RESID 38 (E): CB 30.270 30.270 28.132 2.138 N HA C CA CB H RESID 5 (P): ----- 0.049 ----- -0.142 0.615 ----- RESID 6 (L): -0.125 -0.392 ----- 1.091 1.092 ----- RESID 7 (P): ----- 0.190 ----- -0.546 -0.908 ----- RESID 8 (P): ----- 0.013 ----- -0.180 0.119 ----- RESID 9 (G): 1.581 ----- ----- 0.381 ----- ----- RESID 10 (W): -3.713 0.486 ----- -1.429 2.819 ----- RESID 11 (E): -1.572 0.044 ----- 0.475 1.737 ----- RESID 12 (E): 2.158 0.662 ----- -0.989 2.097 ----- RESID 13 (R): -0.675 -0.081 ----- -0.051 1.305 ----- RESID 14 (Q): -4.579 0.926 ----- 0.035 2.599 ----- RESID 15 (D): 3.496 -0.057 ----- -0.671 -1.941 ----- RESID 16 (V): -4.343 0.151 ----- 0.194 -0.416 ----- RESID 17 (L): 3.546 0.127 ----- -0.868 -0.346 ----- RESID 18 (G): 5.737 ----- ----- 0.599 ----- ----- RESID 19 (R): 1.634 0.174 ----- 0.977 1.532 ----- RESID 20 (T): -0.997 0.423 ----- -0.172 1.506 ----- RESID 21 (Y): -1.646 -0.430 ----- 0.006 -0.876 ----- RESID 22 (Y): 1.919 -0.129 ----- 0.127 -0.701 ----- RESID 23 (V): 0.135 0.264 ----- 0.155 0.282 ----- RESID 24 (N): 0.278 -0.034 ----- -1.287 -0.920 ----- RESID 25 (H): 2.002 -0.113 ----- 1.427 0.083 ----- RESID 26 (E): 0.211 -0.210 ----- 0.187 -0.492 ----- RESID 27 (S): 0.591 -0.096 ----- -0.136 -0.181 ----- RESID 28 (R): 2.953 -0.232 ----- 0.114 -0.237 ----- RESID 29 (T): -0.661 0.271 ----- -0.549 1.335 ----- RESID 30 (T): 1.520 0.140 ----- 0.611 1.309 ----- RESID 31 (Q): -5.505 0.247 ----- 0.062 -0.393 ----- RESID 32 (W): -4.342 0.111 ----- 0.483 0.109 ----- RESID 33 (K): 0.401 -0.162 ----- -0.829 0.688 ----- RESID 34 (R): 8.253 -1.567 ----- 1.963 1.539 ----- RESID 35 (P): ----- -0.182 ----- -0.527 -0.210 ----- RESID 36 (S): -1.769 0.188 ----- -0.050 1.486 ----- RESID 37 (P): ----- -0.041 ----- 0.829 1.796 ----- RESID 38 (E): -0.097 0.064 ----- 0.622 2.138 ----- DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 30 Average Difference: -0.301 +/- 3.064 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 35 Average Difference: -0.065 +/- 0.409 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: 0.976 ppm Count: 35 Average Difference: 0.057 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 33 Average Difference: -0.593 +/- 1.164 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 4 (S): N 119.600 119.600 121.481 -1.881 RESID 4 (S): HA 4.758 4.758 4.767 -0.009 RESID 4 (S): CA 56.570 56.570 55.198 1.372 RESID 4 (S): CB 62.730 62.730 63.934 -1.204 RESID 5 (P): HA 4.400 4.400 4.680 -0.280 RESID 5 (P): CA 62.900 62.900 62.391 0.509 RESID 5 (P): CB 32.160 32.160 32.329 -0.169 RESID 6 (L): N 124.496 124.496 115.344 9.152 RESID 6 (L): HA 4.340 4.340 4.708 -0.368 RESID 6 (L): CA 52.660 52.660 50.675 1.985 RESID 6 (L): CB 41.655 41.655 41.022 0.633 RESID 7 (P): HA 4.808 4.808 4.618 0.190 RESID 7 (P): CA 61.200 61.200 61.776 -0.576 RESID 7 (P): CB 30.100 30.100 31.147 -1.047 RESID 8 (P): HA 4.397 4.397 4.297 0.100 RESID 8 (P): CA 64.020 64.020 64.086 -0.066 RESID 8 (P): CB 32.030 32.030 31.424 0.606 RESID 9 (G): N 112.160 112.160 111.177 0.983 RESID 9 (G): CA 45.000 45.000 44.702 0.298 RESID 10 (W): N 119.103 119.103 121.949 -2.846 RESID 10 (W): HA 5.290 5.290 4.660 0.630 RESID 10 (W): CA 56.400 56.400 57.944 -1.544 RESID 10 (W): CB 32.500 32.500 29.893 2.607 RESID 11 (E): N 121.875 121.875 125.689 -3.814 RESID 11 (E): HA 4.728 4.728 4.633 0.095 RESID 11 (E): CA 54.910 54.910 54.783 0.127 RESID 11 (E): CB 34.400 34.400 32.597 1.803 RESID 12 (E): N 126.047 126.047 125.925 0.122 RESID 12 (E): HA 4.492 4.492 4.766 -0.274 RESID 12 (E): CA 55.200 55.200 56.302 -1.102 RESID 12 (E): CB 32.100 32.100 30.072 2.028 RESID 13 (R): N 127.239 127.239 125.546 1.693 RESID 13 (R): HA 4.398 4.398 4.583 -0.185 RESID 13 (R): CA 53.700 53.700 53.080 0.621 RESID 13 (R): CB 34.450 34.450 33.069 1.381 RESID 14 (Q): N 116.920 116.920 117.971 -1.051 RESID 14 (Q): HA 5.388 5.388 4.811 0.577 RESID 14 (Q): CA 54.500 54.500 54.346 0.153 RESID 14 (Q): CB 32.500 32.500 31.508 0.992 RESID 15 (D): N 124.757 124.757 121.961 2.796 RESID 15 (D): HA 4.924 4.924 4.926 -0.002 RESID 15 (D): CA 52.200 52.200 52.811 -0.611 RESID 15 (D): CB 41.600 41.600 44.271 -2.671 RESID 16 (V): N 116.200 116.200 118.975 -2.775 RESID 16 (V): HA 4.060 4.060 3.934 0.126 RESID 16 (V): CA 64.400 64.400 64.724 -0.324 RESID 16 (V): CB 31.700 31.700 31.412 0.288 RESID 17 (L): N 122.200 122.200 118.752 3.448 RESID 17 (L): HA 4.460 4.460 4.170 0.290 RESID 17 (L): CA 54.500 54.500 55.715 -1.216 RESID 17 (L): CB 42.000 42.000 41.977 0.023 RESID 18 (G): N 110.115 110.115 103.035 7.080 RESID 18 (G): CA 45.400 45.400 44.744 0.656 RESID 19 (R): N 124.176 124.176 121.331 2.845 RESID 19 (R): HA 4.480 4.480 4.396 0.084 RESID 19 (R): CA 56.100 56.100 54.968 1.132 RESID 19 (R): CB 31.000 31.000 29.702 1.298 RESID 20 (T): N 122.884 122.884 118.482 4.402 RESID 20 (T): HA 4.923 4.923 4.514 0.409 RESID 20 (T): CA 63.300 63.300 61.867 1.433 RESID 20 (T): CB 70.100 70.100 67.991 2.109 RESID 21 (Y): N 124.950 124.950 125.597 -0.647 RESID 21 (Y): HA 4.600 4.600 4.656 -0.056 RESID 21 (Y): CA 55.300 55.300 54.735 0.565 RESID 21 (Y): CB 38.990 38.990 39.029 -0.039 RESID 22 (Y): N 117.171 117.171 122.943 -5.772 RESID 22 (Y): HA 5.390 5.390 5.223 0.167 RESID 22 (Y): CA 56.800 56.800 55.651 1.149 RESID 22 (Y): CB 42.000 42.000 41.549 0.451 RESID 23 (V): N 121.094 121.094 121.050 0.044 RESID 23 (V): HA 5.160 5.160 4.672 0.488 RESID 23 (V): CA 59.470 59.470 59.096 0.374 RESID 23 (V): CB 35.960 35.960 34.498 1.462 RESID 24 (N): N 127.615 127.615 127.976 -0.361 RESID 24 (N): HA 4.500 4.500 4.189 0.311 RESID 24 (N): CA 51.100 51.100 52.802 -1.702 RESID 24 (N): CB 37.900 37.900 38.148 -0.248 RESID 25 (H): N 125.650 125.650 126.400 -0.750 RESID 25 (H): HA 4.183 4.183 4.190 -0.007 RESID 25 (H): CA 59.200 59.200 59.018 0.182 RESID 25 (H): CB 30.640 30.640 29.798 0.842 RESID 26 (E): N 121.083 121.083 118.373 2.710 RESID 26 (E): HA 4.040 4.040 4.287 -0.247 RESID 26 (E): CA 58.780 58.780 57.587 1.193 RESID 26 (E): CB 29.500 29.500 30.648 -1.148 RESID 27 (S): N 113.187 113.187 112.127 1.060 RESID 27 (S): HA 4.340 4.340 4.444 -0.104 RESID 27 (S): CA 58.000 58.000 58.236 -0.236 RESID 27 (S): CB 64.000 64.000 64.031 -0.031 RESID 28 (R): N 120.515 120.515 117.616 2.899 RESID 28 (R): HA 3.830 3.830 3.912 -0.082 RESID 28 (R): CA 57.000 57.000 56.931 0.069 RESID 28 (R): CB 26.500 26.500 27.328 -0.828 RESID 29 (T): N 114.678 114.678 115.995 -1.317 RESID 29 (T): HA 4.560 4.560 4.259 0.301 RESID 29 (T): CA 61.700 61.700 62.684 -0.984 RESID 29 (T): CB 70.870 70.870 68.845 2.025 RESID 30 (T): N 120.059 120.059 120.498 -0.439 RESID 30 (T): HA 5.460 5.460 5.213 0.247 RESID 30 (T): CA 60.600 60.600 60.598 0.002 RESID 30 (T): CB 71.250 71.250 69.617 1.633 RESID 31 (Q): N 120.513 120.513 126.335 -5.822 RESID 31 (Q): HA 4.880 4.880 4.630 0.250 RESID 31 (Q): CA 54.500 54.500 53.964 0.536 RESID 31 (Q): CB 32.300 32.300 32.747 -0.447 RESID 32 (W): N 121.733 121.733 125.563 -3.830 RESID 32 (W): HA 4.880 4.880 4.829 0.051 RESID 32 (W): CA 58.700 58.700 57.440 1.260 RESID 32 (W): CB 30.200 30.200 30.099 0.101 RESID 33 (K): N 120.387 120.387 119.947 0.440 RESID 33 (K): HA 4.340 4.340 4.332 0.008 RESID 33 (K): CA 55.300 55.300 55.872 -0.572 RESID 33 (K): CB 33.680 33.680 32.832 0.848 RESID 34 (R): N 129.060 129.060 127.032 2.028 RESID 34 (R): HA 2.720 2.720 4.174 -1.454 RESID 34 (R): CA 54.500 54.500 54.492 0.008 RESID 34 (R): CB 30.000 30.000 29.971 0.029 RESID 35 (P): HA 3.840 3.840 4.099 -0.259 RESID 35 (P): CA 62.060 62.060 62.216 -0.156 RESID 35 (P): CB 30.940 30.940 31.338 -0.398 RESID 36 (S): N 119.037 119.037 121.016 -1.979 RESID 36 (S): HA 4.657 4.657 4.333 0.324 RESID 36 (S): CA 56.100 56.100 56.817 -0.717 RESID 36 (S): CB 64.000 64.000 63.089 0.911 RESID 37 (P): HA 4.300 4.300 4.422 -0.122 RESID 37 (P): CA 64.050 64.050 63.358 0.692 RESID 37 (P): CB 32.150 32.150 31.764 0.386 RESID 38 (E): N 119.617 119.617 118.957 0.660 RESID 38 (E): HA 4.290 4.290 4.282 0.008 RESID 38 (E): CA 56.440 56.440 55.578 0.862 RESID 38 (E): CB 30.270 30.270 28.144 2.126 N HA C CA CB H RESID 5 (P): ----- -0.280 ----- 0.509 -0.169 ----- RESID 6 (L): 9.152 -0.368 ----- 1.985 0.633 ----- RESID 7 (P): ----- 0.190 ----- -0.576 -1.047 ----- RESID 8 (P): ----- 0.100 ----- -0.066 0.606 ----- RESID 9 (G): 0.983 ----- ----- 0.298 ----- ----- RESID 10 (W): -2.846 0.630 ----- -1.544 2.607 ----- RESID 11 (E): -3.814 0.095 ----- 0.127 1.803 ----- RESID 12 (E): 0.122 -0.274 ----- -1.102 2.028 ----- RESID 13 (R): 1.693 -0.185 ----- 0.621 1.381 ----- RESID 14 (Q): -1.051 0.577 ----- 0.153 0.992 ----- RESID 15 (D): 2.796 -0.002 ----- -0.611 -2.671 ----- RESID 16 (V): -2.775 0.126 ----- -0.324 0.288 ----- RESID 17 (L): 3.448 0.290 ----- -1.216 0.023 ----- RESID 18 (G): 7.080 ----- ----- 0.656 ----- ----- RESID 19 (R): 2.845 0.084 ----- 1.132 1.298 ----- RESID 20 (T): 4.402 0.409 ----- 1.433 2.109 ----- RESID 21 (Y): -0.647 -0.056 ----- 0.565 -0.039 ----- RESID 22 (Y): -5.772 0.167 ----- 1.149 0.451 ----- RESID 23 (V): 0.044 0.488 ----- 0.374 1.462 ----- RESID 24 (N): -0.361 0.311 ----- -1.702 -0.248 ----- RESID 25 (H): -0.750 -0.007 ----- 0.182 0.842 ----- RESID 26 (E): 2.710 -0.247 ----- 1.193 -1.148 ----- RESID 27 (S): 1.060 -0.104 ----- -0.236 -0.031 ----- RESID 28 (R): 2.899 -0.082 ----- 0.069 -0.828 ----- RESID 29 (T): -1.317 0.301 ----- -0.984 2.025 ----- RESID 30 (T): -0.439 0.247 ----- 0.002 1.633 ----- RESID 31 (Q): -5.822 0.250 ----- 0.536 -0.447 ----- RESID 32 (W): -3.830 0.051 ----- 1.260 0.101 ----- RESID 33 (K): 0.440 0.008 ----- -0.572 0.848 ----- RESID 34 (R): 2.028 -1.454 ----- 0.008 0.029 ----- RESID 35 (P): ----- -0.259 ----- -0.156 -0.398 ----- RESID 36 (S): -1.979 0.324 ----- -0.717 0.911 ----- RESID 37 (P): ----- -0.122 ----- 0.692 0.386 ----- RESID 38 (E): 0.660 0.008 ----- 0.862 2.126 ----- DATA CS_STAT_INFO N RMS: 3.318 ppm Count: 30 Average Difference: -0.303 +/- 3.361 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 35 Average Difference: -0.064 +/- 0.373 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: 0.884 ppm Count: 35 Average Difference: -0.154 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 33 Average Difference: -0.496 +/- 1.174 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 4 (S): N 119.600 119.600 118.225 1.375 RESID 4 (S): HA 4.758 4.758 4.438 0.320 RESID 4 (S): CA 56.570 56.570 58.232 -1.662 RESID 4 (S): CB 62.730 62.730 63.310 -0.580 RESID 5 (P): HA 4.400 4.400 4.652 -0.252 RESID 5 (P): CA 62.900 62.900 62.736 0.164 RESID 5 (P): CB 32.160 32.160 31.267 0.893 RESID 6 (L): N 124.496 124.496 126.231 -1.735 RESID 6 (L): HA 4.340 4.340 4.669 -0.329 RESID 6 (L): CA 52.660 52.660 51.325 1.335 RESID 6 (L): CB 41.655 41.655 43.212 -1.557 RESID 7 (P): HA 4.808 4.808 4.604 0.204 RESID 7 (P): CA 61.200 61.200 61.508 -0.308 RESID 7 (P): CB 30.100 30.100 31.041 -0.941 RESID 8 (P): HA 4.397 4.397 4.308 0.089 RESID 8 (P): CA 64.020 64.020 64.113 -0.093 RESID 8 (P): CB 32.030 32.030 31.581 0.449 RESID 9 (G): N 112.160 112.160 110.970 1.190 RESID 9 (G): CA 45.000 45.000 44.692 0.308 RESID 10 (W): N 119.103 119.103 122.435 -3.332 RESID 10 (W): HA 5.290 5.290 4.785 0.505 RESID 10 (W): CA 56.400 56.400 57.727 -1.327 RESID 10 (W): CB 32.500 32.500 30.209 2.291 RESID 11 (E): N 121.875 121.875 123.142 -1.267 RESID 11 (E): HA 4.728 4.728 4.737 -0.009 RESID 11 (E): CA 54.910 54.910 54.021 0.889 RESID 11 (E): CB 34.400 34.400 32.836 1.564 RESID 12 (E): N 126.047 126.047 122.045 4.002 RESID 12 (E): HA 4.492 4.492 4.471 0.021 RESID 12 (E): CA 55.200 55.200 56.013 -0.813 RESID 12 (E): CB 32.100 32.100 30.261 1.839 RESID 13 (R): N 127.239 127.239 125.456 1.783 RESID 13 (R): HA 4.398 4.398 4.505 -0.107 RESID 13 (R): CA 53.700 53.700 53.585 0.115 RESID 13 (R): CB 34.450 34.450 33.693 0.757 RESID 14 (Q): N 116.920 116.920 119.146 -2.226 RESID 14 (Q): HA 5.388 5.388 4.582 0.806 RESID 14 (Q): CA 54.500 54.500 54.527 -0.027 RESID 14 (Q): CB 32.500 32.500 31.466 1.034 RESID 15 (D): N 124.757 124.757 122.349 2.408 RESID 15 (D): HA 4.924 4.924 5.036 -0.112 RESID 15 (D): CA 52.200 52.200 52.552 -0.352 RESID 15 (D): CB 41.600 41.600 44.824 -3.224 RESID 16 (V): N 116.200 116.200 118.246 -2.046 RESID 16 (V): HA 4.060 4.060 4.097 -0.037 RESID 16 (V): CA 64.400 64.400 64.298 0.102 RESID 16 (V): CB 31.700 31.700 31.834 -0.134 RESID 17 (L): N 122.200 122.200 119.713 2.487 RESID 17 (L): HA 4.460 4.460 4.375 0.085 RESID 17 (L): CA 54.500 54.500 55.335 -0.835 RESID 17 (L): CB 42.000 42.000 42.122 -0.122 RESID 18 (G): N 110.115 110.115 105.638 4.477 RESID 18 (G): CA 45.400 45.400 45.106 0.294 RESID 19 (R): N 124.176 124.176 120.504 3.672 RESID 19 (R): HA 4.480 4.480 4.400 0.080 RESID 19 (R): CA 56.100 56.100 54.274 1.826 RESID 19 (R): CB 31.000 31.000 30.072 0.928 RESID 20 (T): N 122.884 122.884 114.584 8.300 RESID 20 (T): HA 4.923 4.923 4.725 0.198 RESID 20 (T): CA 63.300 63.300 61.104 2.196 RESID 20 (T): CB 70.100 70.100 68.828 1.272 RESID 21 (Y): N 124.950 124.950 125.367 -0.417 RESID 21 (Y): HA 4.600 4.600 4.827 -0.227 RESID 21 (Y): CA 55.300 55.300 55.013 0.287 RESID 21 (Y): CB 38.990 38.990 38.387 0.603 RESID 22 (Y): N 117.171 117.171 123.367 -6.196 RESID 22 (Y): HA 5.390 5.390 5.050 0.340 RESID 22 (Y): CA 56.800 56.800 57.183 -0.383 RESID 22 (Y): CB 42.000 42.000 40.630 1.370 RESID 23 (V): N 121.094 121.094 119.869 1.225 RESID 23 (V): HA 5.160 5.160 4.685 0.475 RESID 23 (V): CA 59.470 59.470 59.257 0.213 RESID 23 (V): CB 35.960 35.960 34.831 1.129 RESID 24 (N): N 127.615 127.615 127.437 0.178 RESID 24 (N): HA 4.500 4.500 4.490 0.010 RESID 24 (N): CA 51.100 51.100 51.835 -0.735 RESID 24 (N): CB 37.900 37.900 39.249 -1.349 RESID 25 (H): N 125.650 125.650 124.176 1.474 RESID 25 (H): HA 4.183 4.183 4.170 0.013 RESID 25 (H): CA 59.200 59.200 58.219 0.981 RESID 25 (H): CB 30.640 30.640 30.394 0.246 RESID 26 (E): N 121.083 121.083 119.855 1.228 RESID 26 (E): HA 4.040 4.040 4.094 -0.054 RESID 26 (E): CA 58.780 58.780 58.768 0.012 RESID 26 (E): CB 29.500 29.500 30.116 -0.616 RESID 27 (S): N 113.187 113.187 112.134 1.053 RESID 27 (S): HA 4.340 4.340 4.432 -0.092 RESID 27 (S): CA 58.000 58.000 59.054 -1.054 RESID 27 (S): CB 64.000 64.000 63.641 0.359 RESID 28 (R): N 120.515 120.515 116.757 3.758 RESID 28 (R): HA 3.830 3.830 4.061 -0.231 RESID 28 (R): CA 57.000 57.000 56.970 0.030 RESID 28 (R): CB 26.500 26.500 27.228 -0.728 RESID 29 (T): N 114.678 114.678 116.270 -1.592 RESID 29 (T): HA 4.560 4.560 4.258 0.302 RESID 29 (T): CA 61.700 61.700 63.110 -1.410 RESID 29 (T): CB 70.870 70.870 69.036 1.834 RESID 30 (T): N 120.059 120.059 119.646 0.413 RESID 30 (T): HA 5.460 5.460 5.386 0.074 RESID 30 (T): CA 60.600 60.600 60.086 0.514 RESID 30 (T): CB 71.250 71.250 70.549 0.701 RESID 31 (Q): N 120.513 120.513 124.595 -4.082 RESID 31 (Q): HA 4.880 4.880 4.647 0.233 RESID 31 (Q): CA 54.500 54.500 54.867 -0.367 RESID 31 (Q): CB 32.300 32.300 32.856 -0.556 RESID 32 (W): N 121.733 121.733 125.858 -4.125 RESID 32 (W): HA 4.880 4.880 4.736 0.144 RESID 32 (W): CA 58.700 58.700 57.951 0.749 RESID 32 (W): CB 30.200 30.200 30.177 0.023 RESID 33 (K): N 120.387 120.387 120.706 -0.319 RESID 33 (K): HA 4.340 4.340 4.400 -0.060 RESID 33 (K): CA 55.300 55.300 56.352 -1.052 RESID 33 (K): CB 33.680 33.680 32.811 0.869 RESID 34 (R): N 129.060 129.060 125.547 3.513 RESID 34 (R): HA 2.720 2.720 3.894 -1.174 RESID 34 (R): CA 54.500 54.500 54.424 0.076 RESID 34 (R): CB 30.000 30.000 29.273 0.727 RESID 35 (P): HA 3.840 3.840 4.237 -0.397 RESID 35 (P): CA 62.060 62.060 62.116 -0.056 RESID 35 (P): CB 30.940 30.940 31.567 -0.627 RESID 36 (S): N 119.037 119.037 119.377 -0.340 RESID 36 (S): HA 4.657 4.657 4.498 0.159 RESID 36 (S): CA 56.100 56.100 56.634 -0.534 RESID 36 (S): CB 64.000 64.000 63.224 0.776 RESID 37 (P): HA 4.300 4.300 4.442 -0.142 RESID 37 (P): CA 64.050 64.050 63.477 0.573 RESID 37 (P): CB 32.150 32.150 31.872 0.278 RESID 38 (E): N 119.617 119.617 119.750 -0.133 RESID 38 (E): HA 4.290 4.290 4.296 -0.006 RESID 38 (E): CA 56.440 56.440 55.132 1.308 RESID 38 (E): CB 30.270 30.270 28.254 2.016 N HA C CA CB H RESID 5 (P): ----- -0.252 ----- 0.164 0.893 ----- RESID 6 (L): -1.735 -0.329 ----- 1.335 -1.557 ----- RESID 7 (P): ----- 0.204 ----- -0.308 -0.941 ----- RESID 8 (P): ----- 0.089 ----- -0.093 0.449 ----- RESID 9 (G): 1.190 ----- ----- 0.308 ----- ----- RESID 10 (W): -3.332 0.505 ----- -1.327 2.291 ----- RESID 11 (E): -1.267 -0.009 ----- 0.889 1.564 ----- RESID 12 (E): 4.002 0.021 ----- -0.813 1.839 ----- RESID 13 (R): 1.783 -0.107 ----- 0.115 0.757 ----- RESID 14 (Q): -2.226 0.806 ----- -0.027 1.034 ----- RESID 15 (D): 2.408 -0.112 ----- -0.352 -3.224 ----- RESID 16 (V): -2.046 -0.037 ----- 0.102 -0.134 ----- RESID 17 (L): 2.487 0.085 ----- -0.835 -0.122 ----- RESID 18 (G): 4.477 ----- ----- 0.294 ----- ----- RESID 19 (R): 3.672 0.080 ----- 1.826 0.928 ----- RESID 20 (T): 8.300 0.198 ----- 2.196 1.272 ----- RESID 21 (Y): -0.417 -0.227 ----- 0.287 0.603 ----- RESID 22 (Y): -6.196 0.340 ----- -0.383 1.370 ----- RESID 23 (V): 1.225 0.475 ----- 0.213 1.129 ----- RESID 24 (N): 0.178 0.010 ----- -0.735 -1.349 ----- RESID 25 (H): 1.474 0.013 ----- 0.981 0.246 ----- RESID 26 (E): 1.228 -0.054 ----- 0.012 -0.616 ----- RESID 27 (S): 1.053 -0.092 ----- -1.054 0.359 ----- RESID 28 (R): 3.758 -0.231 ----- 0.030 -0.728 ----- RESID 29 (T): -1.592 0.302 ----- -1.410 1.834 ----- RESID 30 (T): 0.413 0.074 ----- 0.514 0.701 ----- RESID 31 (Q): -4.082 0.233 ----- -0.367 -0.556 ----- RESID 32 (W): -4.125 0.144 ----- 0.749 0.023 ----- RESID 33 (K): -0.319 -0.060 ----- -1.052 0.869 ----- RESID 34 (R): 3.513 -1.174 ----- 0.076 0.727 ----- RESID 35 (P): ----- -0.397 ----- -0.056 -0.627 ----- RESID 36 (S): -0.340 0.159 ----- -0.534 0.776 ----- RESID 37 (P): ----- -0.142 ----- 0.573 0.278 ----- RESID 38 (E): -0.133 -0.006 ----- 1.308 2.016 ----- DATA CS_STAT_INFO N RMS: 2.998 ppm Count: 30 Average Difference: -0.491 +/- 3.009 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 35 Average Difference: -0.056 +/- 0.345 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: 0.868 ppm Count: 35 Average Difference: -0.028 +/- 0.880 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 33 Average Difference: -0.349 +/- 1.163 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 4 (S): N 119.600 119.600 115.676 3.924 RESID 4 (S): HA 4.758 4.758 4.820 -0.062 RESID 4 (S): CA 56.570 56.570 56.908 -0.338 RESID 4 (S): CB 62.730 62.730 63.665 -0.935 RESID 5 (P): HA 4.400 4.400 4.886 -0.486 RESID 5 (P): CA 62.900 62.900 62.385 0.515 RESID 5 (P): CB 32.160 32.160 32.169 -0.009 RESID 6 (L): N 124.496 124.496 116.287 8.209 RESID 6 (L): HA 4.340 4.340 4.700 -0.360 RESID 6 (L): CA 52.660 52.660 51.243 1.417 RESID 6 (L): CB 41.655 41.655 41.687 -0.032 RESID 7 (P): HA 4.808 4.808 4.557 0.251 RESID 7 (P): CA 61.200 61.200 61.836 -0.636 RESID 7 (P): CB 30.100 30.100 31.056 -0.956 RESID 8 (P): HA 4.397 4.397 4.391 0.006 RESID 8 (P): CA 64.020 64.020 63.902 0.118 RESID 8 (P): CB 32.030 32.030 31.933 0.097 RESID 9 (G): N 112.160 112.160 110.938 1.222 RESID 9 (G): CA 45.000 45.000 44.751 0.249 RESID 10 (W): N 119.103 119.103 123.159 -4.056 RESID 10 (W): HA 5.290 5.290 4.958 0.332 RESID 10 (W): CA 56.400 56.400 57.717 -1.317 RESID 10 (W): CB 32.500 32.500 29.729 2.771 RESID 11 (E): N 121.875 121.875 123.809 -1.934 RESID 11 (E): HA 4.728 4.728 4.734 -0.006 RESID 11 (E): CA 54.910 54.910 54.567 0.343 RESID 11 (E): CB 34.400 34.400 31.953 2.447 RESID 12 (E): N 126.047 126.047 124.965 1.082 RESID 12 (E): HA 4.492 4.492 4.469 0.023 RESID 12 (E): CA 55.200 55.200 56.886 -1.686 RESID 12 (E): CB 32.100 32.100 30.169 1.931 RESID 13 (R): N 127.239 127.239 125.739 1.500 RESID 13 (R): HA 4.398 4.398 4.578 -0.180 RESID 13 (R): CA 53.700 53.700 53.370 0.330 RESID 13 (R): CB 34.450 34.450 33.575 0.875 RESID 14 (Q): N 116.920 116.920 120.053 -3.133 RESID 14 (Q): HA 5.388 5.388 4.357 1.031 RESID 14 (Q): CA 54.500 54.500 54.808 -0.308 RESID 14 (Q): CB 32.500 32.500 29.792 2.708 RESID 15 (D): N 124.757 124.757 122.716 2.041 RESID 15 (D): HA 4.924 4.924 4.825 0.099 RESID 15 (D): CA 52.200 52.200 53.623 -1.423 RESID 15 (D): CB 41.600 41.600 42.394 -0.794 RESID 16 (V): N 116.200 116.200 120.083 -3.883 RESID 16 (V): HA 4.060 4.060 3.873 0.187 RESID 16 (V): CA 64.400 64.400 64.668 -0.268 RESID 16 (V): CB 31.700 31.700 32.069 -0.369 RESID 17 (L): N 122.200 122.200 117.179 5.021 RESID 17 (L): HA 4.460 4.460 4.185 0.275 RESID 17 (L): CA 54.500 54.500 55.670 -1.171 RESID 17 (L): CB 42.000 42.000 42.620 -0.620 RESID 18 (G): N 110.115 110.115 104.241 5.874 RESID 18 (G): CA 45.400 45.400 44.538 0.862 RESID 19 (R): N 124.176 124.176 122.659 1.517 RESID 19 (R): HA 4.480 4.480 4.490 -0.010 RESID 19 (R): CA 56.100 56.100 54.569 1.532 RESID 19 (R): CB 31.000 31.000 29.793 1.207 RESID 20 (T): N 122.884 122.884 123.726 -0.842 RESID 20 (T): HA 4.923 4.923 4.508 0.415 RESID 20 (T): CA 63.300 63.300 62.931 0.369 RESID 20 (T): CB 70.100 70.100 68.876 1.224 RESID 21 (Y): N 124.950 124.950 125.756 -0.806 RESID 21 (Y): HA 4.600 4.600 4.709 -0.109 RESID 21 (Y): CA 55.300 55.300 55.467 -0.167 RESID 21 (Y): CB 38.990 38.990 39.874 -0.884 RESID 22 (Y): N 117.171 117.171 114.869 2.302 RESID 22 (Y): HA 5.390 5.390 5.560 -0.170 RESID 22 (Y): CA 56.800 56.800 56.434 0.366 RESID 22 (Y): CB 42.000 42.000 42.328 -0.328 RESID 23 (V): N 121.094 121.094 119.622 1.472 RESID 23 (V): HA 5.160 5.160 4.915 0.245 RESID 23 (V): CA 59.470 59.470 59.223 0.247 RESID 23 (V): CB 35.960 35.960 36.325 -0.365 RESID 24 (N): N 127.615 127.615 125.289 2.326 RESID 24 (N): HA 4.500 4.500 4.370 0.130 RESID 24 (N): CA 51.100 51.100 52.643 -1.543 RESID 24 (N): CB 37.900 37.900 39.624 -1.724 RESID 25 (H): N 125.650 125.650 125.080 0.570 RESID 25 (H): HA 4.183 4.183 4.373 -0.190 RESID 25 (H): CA 59.200 59.200 59.298 -0.098 RESID 25 (H): CB 30.640 30.640 30.966 -0.326 RESID 26 (E): N 121.083 121.083 117.631 3.452 RESID 26 (E): HA 4.040 4.040 4.180 -0.140 RESID 26 (E): CA 58.780 58.780 58.015 0.765 RESID 26 (E): CB 29.500 29.500 30.629 -1.129 RESID 27 (S): N 113.187 113.187 113.172 0.015 RESID 27 (S): HA 4.340 4.340 4.335 0.005 RESID 27 (S): CA 58.000 58.000 58.946 -0.946 RESID 27 (S): CB 64.000 64.000 63.732 0.268 RESID 28 (R): N 120.515 120.515 117.367 3.148 RESID 28 (R): HA 3.830 3.830 4.109 -0.279 RESID 28 (R): CA 57.000 57.000 56.851 0.149 RESID 28 (R): CB 26.500 26.500 27.612 -1.112 RESID 29 (T): N 114.678 114.678 112.154 2.524 RESID 29 (T): HA 4.560 4.560 4.327 0.233 RESID 29 (T): CA 61.700 61.700 60.653 1.047 RESID 29 (T): CB 70.870 70.870 69.846 1.024 RESID 30 (T): N 120.059 120.059 117.091 2.968 RESID 30 (T): HA 5.460 5.460 5.516 -0.056 RESID 30 (T): CA 60.600 60.600 60.190 0.410 RESID 30 (T): CB 71.250 71.250 71.100 0.149 RESID 31 (Q): N 120.513 120.513 124.365 -3.852 RESID 31 (Q): HA 4.880 4.880 4.938 -0.058 RESID 31 (Q): CA 54.500 54.500 54.903 -0.403 RESID 31 (Q): CB 32.300 32.300 32.861 -0.561 RESID 32 (W): N 121.733 121.733 128.192 -6.459 RESID 32 (W): HA 4.880 4.880 4.760 0.120 RESID 32 (W): CA 58.700 58.700 58.256 0.444 RESID 32 (W): CB 30.200 30.200 30.421 -0.221 RESID 33 (K): N 120.387 120.387 120.061 0.326 RESID 33 (K): HA 4.340 4.340 4.051 0.289 RESID 33 (K): CA 55.300 55.300 55.449 -0.149 RESID 33 (K): CB 33.680 33.680 32.818 0.862 RESID 34 (R): N 129.060 129.060 122.805 6.255 RESID 34 (R): HA 2.720 2.720 4.108 -1.388 RESID 34 (R): CA 54.500 54.500 54.916 -0.416 RESID 34 (R): CB 30.000 30.000 29.532 0.468 RESID 35 (P): HA 3.840 3.840 4.190 -0.350 RESID 35 (P): CA 62.060 62.060 62.277 -0.217 RESID 35 (P): CB 30.940 30.940 31.344 -0.404 RESID 36 (S): N 119.037 119.037 118.683 0.354 RESID 36 (S): HA 4.657 4.657 4.478 0.179 RESID 36 (S): CA 56.100 56.100 55.547 0.553 RESID 36 (S): CB 64.000 64.000 62.716 1.284 RESID 37 (P): HA 4.300 4.300 4.401 -0.101 RESID 37 (P): CA 64.050 64.050 63.438 0.612 RESID 37 (P): CB 32.150 32.150 31.826 0.324 RESID 38 (E): N 119.617 119.617 118.957 0.660 RESID 38 (E): HA 4.290 4.290 4.233 0.057 RESID 38 (E): CA 56.440 56.440 55.793 0.647 RESID 38 (E): CB 30.270 30.270 28.061 2.209 N HA C CA CB H RESID 5 (P): ----- -0.486 ----- 0.515 -0.009 ----- RESID 6 (L): 8.209 -0.360 ----- 1.417 -0.032 ----- RESID 7 (P): ----- 0.251 ----- -0.636 -0.956 ----- RESID 8 (P): ----- 0.006 ----- 0.118 0.097 ----- RESID 9 (G): 1.222 ----- ----- 0.249 ----- ----- RESID 10 (W): -4.056 0.332 ----- -1.317 2.771 ----- RESID 11 (E): -1.934 -0.006 ----- 0.343 2.447 ----- RESID 12 (E): 1.082 0.023 ----- -1.686 1.931 ----- RESID 13 (R): 1.500 -0.180 ----- 0.330 0.875 ----- RESID 14 (Q): -3.133 1.031 ----- -0.308 2.708 ----- RESID 15 (D): 2.041 0.099 ----- -1.423 -0.794 ----- RESID 16 (V): -3.883 0.187 ----- -0.268 -0.369 ----- RESID 17 (L): 5.021 0.275 ----- -1.171 -0.620 ----- RESID 18 (G): 5.874 ----- ----- 0.862 ----- ----- RESID 19 (R): 1.517 -0.010 ----- 1.532 1.207 ----- RESID 20 (T): -0.842 0.415 ----- 0.369 1.224 ----- RESID 21 (Y): -0.806 -0.109 ----- -0.167 -0.884 ----- RESID 22 (Y): 2.302 -0.170 ----- 0.366 -0.328 ----- RESID 23 (V): 1.472 0.245 ----- 0.247 -0.365 ----- RESID 24 (N): 2.326 0.130 ----- -1.543 -1.724 ----- RESID 25 (H): 0.570 -0.190 ----- -0.098 -0.326 ----- RESID 26 (E): 3.452 -0.140 ----- 0.765 -1.129 ----- RESID 27 (S): 0.015 0.005 ----- -0.946 0.268 ----- RESID 28 (R): 3.148 -0.279 ----- 0.149 -1.112 ----- RESID 29 (T): 2.524 0.233 ----- 1.047 1.024 ----- RESID 30 (T): 2.968 -0.056 ----- 0.410 0.149 ----- RESID 31 (Q): -3.852 -0.058 ----- -0.403 -0.561 ----- RESID 32 (W): -6.459 0.120 ----- 0.444 -0.221 ----- RESID 33 (K): 0.326 0.289 ----- -0.149 0.862 ----- RESID 34 (R): 6.255 -1.388 ----- -0.416 0.468 ----- RESID 35 (P): ----- -0.350 ----- -0.217 -0.404 ----- RESID 36 (S): 0.354 0.179 ----- 0.553 1.284 ----- RESID 37 (P): ----- -0.101 ----- 0.612 0.324 ----- RESID 38 (E): 0.660 0.057 ----- 0.647 2.209 ----- DATA CS_STAT_INFO N RMS: 3.400 ppm Count: 30 Average Difference: -1.060 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 35 Average Difference: -0.025 +/- 0.379 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: 0.784 ppm Count: 35 Average Difference: 0.003 +/- 0.796 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 33 Average Difference: -0.275 +/- 1.183 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 4 (S): N 119.600 119.600 116.675 2.925 RESID 4 (S): HA 4.758 4.758 4.627 0.131 RESID 4 (S): CA 56.570 56.570 58.261 -1.691 RESID 4 (S): CB 62.730 62.730 62.824 -0.094 RESID 5 (P): HA 4.400 4.400 4.422 -0.022 RESID 5 (P): CA 62.900 62.900 63.312 -0.411 RESID 5 (P): CB 32.160 32.160 31.956 0.204 RESID 6 (L): N 124.496 124.496 117.572 6.924 RESID 6 (L): HA 4.340 4.340 4.731 -0.391 RESID 6 (L): CA 52.660 52.660 51.172 1.488 RESID 6 (L): CB 41.655 41.655 41.868 -0.213 RESID 7 (P): HA 4.808 4.808 4.426 0.382 RESID 7 (P): CA 61.200 61.200 61.887 -0.687 RESID 7 (P): CB 30.100 30.100 30.904 -0.804 RESID 8 (P): HA 4.397 4.397 4.375 0.022 RESID 8 (P): CA 64.020 64.020 64.087 -0.067 RESID 8 (P): CB 32.030 32.030 31.775 0.255 RESID 9 (G): N 112.160 112.160 110.795 1.365 RESID 9 (G): CA 45.000 45.000 44.779 0.221 RESID 10 (W): N 119.103 119.103 121.113 -2.010 RESID 10 (W): HA 5.290 5.290 5.246 0.044 RESID 10 (W): CA 56.400 56.400 57.000 -0.600 RESID 10 (W): CB 32.500 32.500 31.124 1.376 RESID 11 (E): N 121.875 121.875 119.713 2.162 RESID 11 (E): HA 4.728 4.728 4.729 -0.001 RESID 11 (E): CA 54.910 54.910 54.558 0.352 RESID 11 (E): CB 34.400 34.400 33.435 0.965 RESID 12 (E): N 126.047 126.047 123.692 2.355 RESID 12 (E): HA 4.492 4.492 4.322 0.170 RESID 12 (E): CA 55.200 55.200 56.576 -1.376 RESID 12 (E): CB 32.100 32.100 30.354 1.746 RESID 13 (R): N 127.239 127.239 124.496 2.743 RESID 13 (R): HA 4.398 4.398 4.540 -0.142 RESID 13 (R): CA 53.700 53.700 53.569 0.131 RESID 13 (R): CB 34.450 34.450 33.865 0.585 RESID 14 (Q): N 116.920 116.920 118.447 -1.527 RESID 14 (Q): HA 5.388 5.388 4.609 0.779 RESID 14 (Q): CA 54.500 54.500 54.313 0.187 RESID 14 (Q): CB 32.500 32.500 31.497 1.003 RESID 15 (D): N 124.757 124.757 121.928 2.829 RESID 15 (D): HA 4.924 4.924 4.875 0.049 RESID 15 (D): CA 52.200 52.200 52.073 0.127 RESID 15 (D): CB 41.600 41.600 41.807 -0.207 RESID 16 (V): N 116.200 116.200 118.378 -2.178 RESID 16 (V): HA 4.060 4.060 3.943 0.117 RESID 16 (V): CA 64.400 64.400 64.008 0.392 RESID 16 (V): CB 31.700 31.700 31.624 0.076 RESID 17 (L): N 122.200 122.200 118.530 3.670 RESID 17 (L): HA 4.460 4.460 4.226 0.234 RESID 17 (L): CA 54.500 54.500 55.067 -0.567 RESID 17 (L): CB 42.000 42.000 42.274 -0.274 RESID 18 (G): N 110.115 110.115 105.884 4.231 RESID 18 (G): CA 45.400 45.400 44.688 0.712 RESID 19 (R): N 124.176 124.176 120.853 3.323 RESID 19 (R): HA 4.480 4.480 4.534 -0.054 RESID 19 (R): CA 56.100 56.100 54.008 2.092 RESID 19 (R): CB 31.000 31.000 30.422 0.578 RESID 20 (T): N 122.884 122.884 121.722 1.162 RESID 20 (T): HA 4.923 4.923 4.549 0.374 RESID 20 (T): CA 63.300 63.300 62.746 0.554 RESID 20 (T): CB 70.100 70.100 68.376 1.724 RESID 21 (Y): N 124.950 124.950 125.413 -0.463 RESID 21 (Y): HA 4.600 4.600 4.720 -0.120 RESID 21 (Y): CA 55.300 55.300 55.367 -0.067 RESID 21 (Y): CB 38.990 38.990 40.006 -1.016 RESID 22 (Y): N 117.171 117.171 116.063 1.108 RESID 22 (Y): HA 5.390 5.390 5.733 -0.343 RESID 22 (Y): CA 56.800 56.800 56.005 0.795 RESID 22 (Y): CB 42.000 42.000 41.705 0.295 RESID 23 (V): N 121.094 121.094 120.623 0.471 RESID 23 (V): HA 5.160 5.160 4.740 0.420 RESID 23 (V): CA 59.470 59.470 59.737 -0.267 RESID 23 (V): CB 35.960 35.960 36.012 -0.052 RESID 24 (N): N 127.615 127.615 126.709 0.906 RESID 24 (N): HA 4.500 4.500 4.811 -0.311 RESID 24 (N): CA 51.100 51.100 52.389 -1.289 RESID 24 (N): CB 37.900 37.900 38.965 -1.065 RESID 25 (H): N 125.650 125.650 123.939 1.711 RESID 25 (H): HA 4.183 4.183 4.339 -0.156 RESID 25 (H): CA 59.200 59.200 58.016 1.184 RESID 25 (H): CB 30.640 30.640 30.589 0.051 RESID 26 (E): N 121.083 121.083 119.706 1.377 RESID 26 (E): HA 4.040 4.040 4.289 -0.249 RESID 26 (E): CA 58.780 58.780 57.916 0.864 RESID 26 (E): CB 29.500 29.500 29.846 -0.346 RESID 27 (S): N 113.187 113.187 112.378 0.809 RESID 27 (S): HA 4.340 4.340 4.370 -0.030 RESID 27 (S): CA 58.000 58.000 58.955 -0.955 RESID 27 (S): CB 64.000 64.000 63.607 0.393 RESID 28 (R): N 120.515 120.515 117.099 3.416 RESID 28 (R): HA 3.830 3.830 4.021 -0.191 RESID 28 (R): CA 57.000 57.000 56.951 0.049 RESID 28 (R): CB 26.500 26.500 27.311 -0.811 RESID 29 (T): N 114.678 114.678 115.530 -0.852 RESID 29 (T): HA 4.560 4.560 4.537 0.023 RESID 29 (T): CA 61.700 61.700 61.457 0.243 RESID 29 (T): CB 70.870 70.870 70.669 0.201 RESID 30 (T): N 120.059 120.059 117.375 2.684 RESID 30 (T): HA 5.460 5.460 5.238 0.222 RESID 30 (T): CA 60.600 60.600 60.137 0.463 RESID 30 (T): CB 71.250 71.250 70.517 0.733 RESID 31 (Q): N 120.513 120.513 123.801 -3.288 RESID 31 (Q): HA 4.880 4.880 4.925 -0.045 RESID 31 (Q): CA 54.500 54.500 55.108 -0.609 RESID 31 (Q): CB 32.300 32.300 32.904 -0.604 RESID 32 (W): N 121.733 121.733 128.440 -6.707 RESID 32 (W): HA 4.880 4.880 4.833 0.047 RESID 32 (W): CA 58.700 58.700 57.926 0.774 RESID 32 (W): CB 30.200 30.200 30.691 -0.491 RESID 33 (K): N 120.387 120.387 121.547 -1.160 RESID 33 (K): HA 4.340 4.340 3.993 0.347 RESID 33 (K): CA 55.300 55.300 56.200 -0.900 RESID 33 (K): CB 33.680 33.680 32.683 0.997 RESID 34 (R): N 129.060 129.060 125.947 3.113 RESID 34 (R): HA 2.720 2.720 3.994 -1.274 RESID 34 (R): CA 54.500 54.500 54.570 -0.070 RESID 34 (R): CB 30.000 30.000 30.410 -0.410 RESID 35 (P): HA 3.840 3.840 4.234 -0.394 RESID 35 (P): CA 62.060 62.060 62.015 0.045 RESID 35 (P): CB 30.940 30.940 31.702 -0.762 RESID 36 (S): N 119.037 119.037 119.267 -0.230 RESID 36 (S): HA 4.657 4.657 4.376 0.281 RESID 36 (S): CA 56.100 56.100 56.327 -0.227 RESID 36 (S): CB 64.000 64.000 62.970 1.030 RESID 37 (P): HA 4.300 4.300 4.384 -0.084 RESID 37 (P): CA 64.050 64.050 63.640 0.410 RESID 37 (P): CB 32.150 32.150 31.871 0.279 RESID 38 (E): N 119.617 119.617 118.780 0.837 RESID 38 (E): HA 4.290 4.290 4.127 0.163 RESID 38 (E): CA 56.440 56.440 56.133 0.307 RESID 38 (E): CB 30.270 30.270 27.873 2.397 N HA C CA CB H RESID 5 (P): ----- -0.022 ----- -0.411 0.204 ----- RESID 6 (L): 6.924 -0.391 ----- 1.488 -0.213 ----- RESID 7 (P): ----- 0.382 ----- -0.687 -0.804 ----- RESID 8 (P): ----- 0.022 ----- -0.067 0.255 ----- RESID 9 (G): 1.365 ----- ----- 0.221 ----- ----- RESID 10 (W): -2.010 0.044 ----- -0.600 1.376 ----- RESID 11 (E): 2.162 -0.001 ----- 0.352 0.965 ----- RESID 12 (E): 2.355 0.170 ----- -1.376 1.746 ----- RESID 13 (R): 2.743 -0.142 ----- 0.131 0.585 ----- RESID 14 (Q): -1.527 0.779 ----- 0.187 1.003 ----- RESID 15 (D): 2.829 0.049 ----- 0.127 -0.207 ----- RESID 16 (V): -2.178 0.117 ----- 0.392 0.076 ----- RESID 17 (L): 3.670 0.234 ----- -0.567 -0.274 ----- RESID 18 (G): 4.231 ----- ----- 0.712 ----- ----- RESID 19 (R): 3.323 -0.054 ----- 2.092 0.578 ----- RESID 20 (T): 1.162 0.374 ----- 0.554 1.724 ----- RESID 21 (Y): -0.463 -0.120 ----- -0.067 -1.016 ----- RESID 22 (Y): 1.108 -0.343 ----- 0.795 0.295 ----- RESID 23 (V): 0.471 0.420 ----- -0.267 -0.052 ----- RESID 24 (N): 0.906 -0.311 ----- -1.289 -1.065 ----- RESID 25 (H): 1.711 -0.156 ----- 1.184 0.051 ----- RESID 26 (E): 1.377 -0.249 ----- 0.864 -0.346 ----- RESID 27 (S): 0.809 -0.030 ----- -0.955 0.393 ----- RESID 28 (R): 3.416 -0.191 ----- 0.049 -0.811 ----- RESID 29 (T): -0.852 0.023 ----- 0.243 0.201 ----- RESID 30 (T): 2.684 0.222 ----- 0.463 0.733 ----- RESID 31 (Q): -3.288 -0.045 ----- -0.609 -0.604 ----- RESID 32 (W): -6.707 0.047 ----- 0.774 -0.491 ----- RESID 33 (K): -1.160 0.347 ----- -0.900 0.997 ----- RESID 34 (R): 3.113 -1.274 ----- -0.070 -0.410 ----- RESID 35 (P): ----- -0.394 ----- 0.045 -0.762 ----- RESID 36 (S): -0.230 0.281 ----- -0.227 1.030 ----- RESID 37 (P): ----- -0.084 ----- 0.410 0.279 ----- RESID 38 (E): 0.837 0.163 ----- 0.307 2.397 ----- DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 30 Average Difference: -1.057 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 35 Average Difference: -0.029 +/- 0.354 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: 0.787 ppm Count: 35 Average Difference: -0.046 +/- 0.797 ppm DATA CS_STAT_INFO CB RMS: 0.861 ppm Count: 33 Average Difference: -0.235 +/- 0.841 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 4 (S): N 119.600 119.600 118.804 0.796 RESID 4 (S): HA 4.758 4.758 4.716 0.042 RESID 4 (S): CA 56.570 56.570 55.937 0.633 RESID 4 (S): CB 62.730 62.730 63.746 -1.016 RESID 5 (P): HA 4.400 4.400 4.488 -0.088 RESID 5 (P): CA 62.900 62.900 63.022 -0.122 RESID 5 (P): CB 32.160 32.160 32.027 0.133 RESID 6 (L): N 124.496 124.496 118.402 6.094 RESID 6 (L): HA 4.340 4.340 5.004 -0.664 RESID 6 (L): CA 52.660 52.660 51.355 1.305 RESID 6 (L): CB 41.655 41.655 41.858 -0.203 RESID 7 (P): HA 4.808 4.808 4.699 0.109 RESID 7 (P): CA 61.200 61.200 61.808 -0.608 RESID 7 (P): CB 30.100 30.100 31.133 -1.033 RESID 8 (P): HA 4.397 4.397 4.310 0.087 RESID 8 (P): CA 64.020 64.020 63.928 0.092 RESID 8 (P): CB 32.030 32.030 32.018 0.012 RESID 9 (G): N 112.160 112.160 111.258 0.902 RESID 9 (G): CA 45.000 45.000 44.923 0.077 RESID 10 (W): N 119.103 119.103 122.085 -2.982 RESID 10 (W): HA 5.290 5.290 5.021 0.269 RESID 10 (W): CA 56.400 56.400 57.636 -1.236 RESID 10 (W): CB 32.500 32.500 30.900 1.600 RESID 11 (E): N 121.875 121.875 120.908 0.967 RESID 11 (E): HA 4.728 4.728 4.836 -0.108 RESID 11 (E): CA 54.910 54.910 54.316 0.595 RESID 11 (E): CB 34.400 34.400 33.104 1.296 RESID 12 (E): N 126.047 126.047 123.190 2.857 RESID 12 (E): HA 4.492 4.492 4.399 0.093 RESID 12 (E): CA 55.200 55.200 55.821 -0.621 RESID 12 (E): CB 32.100 32.100 30.429 1.671 RESID 13 (R): N 127.239 127.239 126.528 0.711 RESID 13 (R): HA 4.398 4.398 4.569 -0.171 RESID 13 (R): CA 53.700 53.700 54.894 -1.194 RESID 13 (R): CB 34.450 34.450 33.709 0.741 RESID 14 (Q): N 116.920 116.920 119.494 -2.574 RESID 14 (Q): HA 5.388 5.388 4.524 0.864 RESID 14 (Q): CA 54.500 54.500 54.548 -0.048 RESID 14 (Q): CB 32.500 32.500 30.778 1.722 RESID 15 (D): N 124.757 124.757 126.185 -1.428 RESID 15 (D): HA 4.924 4.924 4.407 0.517 RESID 15 (D): CA 52.200 52.200 53.643 -1.443 RESID 15 (D): CB 41.600 41.600 42.679 -1.079 RESID 16 (V): N 116.200 116.200 124.116 -7.916 RESID 16 (V): HA 4.060 4.060 3.662 0.398 RESID 16 (V): CA 64.400 64.400 65.050 -0.650 RESID 16 (V): CB 31.700 31.700 31.820 -0.119 RESID 17 (L): N 122.200 122.200 117.093 5.107 RESID 17 (L): HA 4.460 4.460 4.302 0.158 RESID 17 (L): CA 54.500 54.500 54.593 -0.093 RESID 17 (L): CB 42.000 42.000 42.091 -0.091 RESID 18 (G): N 110.115 110.115 106.325 3.790 RESID 18 (G): CA 45.400 45.400 44.747 0.653 RESID 19 (R): N 124.176 124.176 120.514 3.662 RESID 19 (R): HA 4.480 4.480 4.498 -0.018 RESID 19 (R): CA 56.100 56.100 54.253 1.847 RESID 19 (R): CB 31.000 31.000 30.593 0.407 RESID 20 (T): N 122.884 122.884 118.154 4.730 RESID 20 (T): HA 4.923 4.923 4.336 0.587 RESID 20 (T): CA 63.300 63.300 62.404 0.896 RESID 20 (T): CB 70.100 70.100 68.402 1.698 RESID 21 (Y): N 124.950 124.950 128.055 -3.105 RESID 21 (Y): HA 4.600 4.600 4.691 -0.091 RESID 21 (Y): CA 55.300 55.300 57.998 -2.698 RESID 21 (Y): CB 38.990 38.990 41.205 -2.215 RESID 22 (Y): N 117.171 117.171 117.925 -0.754 RESID 22 (Y): HA 5.390 5.390 5.488 -0.098 RESID 22 (Y): CA 56.800 56.800 56.643 0.157 RESID 22 (Y): CB 42.000 42.000 43.156 -1.156 RESID 23 (V): N 121.094 121.094 120.553 0.541 RESID 23 (V): HA 5.160 5.160 4.772 0.388 RESID 23 (V): CA 59.470 59.470 60.186 -0.716 RESID 23 (V): CB 35.960 35.960 35.704 0.256 RESID 24 (N): N 127.615 127.615 127.289 0.326 RESID 24 (N): HA 4.500 4.500 4.640 -0.140 RESID 24 (N): CA 51.100 51.100 51.371 -0.271 RESID 24 (N): CB 37.900 37.900 38.609 -0.709 RESID 25 (H): N 125.650 125.650 124.373 1.277 RESID 25 (H): HA 4.183 4.183 4.304 -0.121 RESID 25 (H): CA 59.200 59.200 58.346 0.854 RESID 25 (H): CB 30.640 30.640 30.725 -0.085 RESID 26 (E): N 121.083 121.083 121.604 -0.521 RESID 26 (E): HA 4.040 4.040 4.159 -0.119 RESID 26 (E): CA 58.780 58.780 59.190 -0.409 RESID 26 (E): CB 29.500 29.500 29.824 -0.324 RESID 27 (S): N 113.187 113.187 111.538 1.649 RESID 27 (S): HA 4.340 4.340 4.404 -0.064 RESID 27 (S): CA 58.000 58.000 58.514 -0.514 RESID 27 (S): CB 64.000 64.000 64.129 -0.130 RESID 28 (R): N 120.515 120.515 115.703 4.812 RESID 28 (R): HA 3.830 3.830 3.916 -0.086 RESID 28 (R): CA 57.000 57.000 56.771 0.229 RESID 28 (R): CB 26.500 26.500 26.862 -0.362 RESID 29 (T): N 114.678 114.678 116.462 -1.784 RESID 29 (T): HA 4.560 4.560 4.322 0.238 RESID 29 (T): CA 61.700 61.700 63.012 -1.312 RESID 29 (T): CB 70.870 70.870 69.318 1.552 RESID 30 (T): N 120.059 120.059 121.236 -1.177 RESID 30 (T): HA 5.460 5.460 4.859 0.601 RESID 30 (T): CA 60.600 60.600 60.784 -0.184 RESID 30 (T): CB 71.250 71.250 69.851 1.399 RESID 31 (Q): N 120.513 120.513 125.670 -5.157 RESID 31 (Q): HA 4.880 4.880 4.785 0.095 RESID 31 (Q): CA 54.500 54.500 54.396 0.104 RESID 31 (Q): CB 32.300 32.300 33.358 -1.058 RESID 32 (W): N 121.733 121.733 127.830 -6.097 RESID 32 (W): HA 4.880 4.880 4.874 0.006 RESID 32 (W): CA 58.700 58.700 56.399 2.301 RESID 32 (W): CB 30.200 30.200 28.936 1.264 RESID 33 (K): N 120.387 120.387 123.123 -2.736 RESID 33 (K): HA 4.340 4.340 4.002 0.338 RESID 33 (K): CA 55.300 55.300 56.219 -0.919 RESID 33 (K): CB 33.680 33.680 34.245 -0.564 RESID 34 (R): N 129.060 129.060 125.176 3.884 RESID 34 (R): HA 2.720 2.720 3.107 -0.387 RESID 34 (R): CA 54.500 54.500 54.795 -0.295 RESID 34 (R): CB 30.000 30.000 30.523 -0.523 RESID 35 (P): HA 3.840 3.840 3.924 -0.084 RESID 35 (P): CA 62.060 62.060 61.915 0.145 RESID 35 (P): CB 30.940 30.940 30.650 0.290 RESID 36 (S): N 119.037 119.037 120.757 -1.720 RESID 36 (S): HA 4.657 4.657 4.237 0.420 RESID 36 (S): CA 56.100 56.100 57.290 -1.190 RESID 36 (S): CB 64.000 64.000 62.888 1.112 RESID 37 (P): HA 4.300 4.300 4.371 -0.071 RESID 37 (P): CA 64.050 64.050 62.904 1.147 RESID 37 (P): CB 32.150 32.150 30.180 1.970 RESID 38 (E): N 119.617 119.617 120.123 -0.506 RESID 38 (E): HA 4.290 4.290 4.287 0.003 RESID 38 (E): CA 56.440 56.440 55.659 0.781 RESID 38 (E): CB 30.270 30.270 28.291 1.979 N HA C CA CB H RESID 5 (P): ----- -0.088 ----- -0.122 0.133 ----- RESID 6 (L): 6.094 -0.664 ----- 1.305 -0.203 ----- RESID 7 (P): ----- 0.109 ----- -0.608 -1.033 ----- RESID 8 (P): ----- 0.087 ----- 0.092 0.012 ----- RESID 9 (G): 0.902 ----- ----- 0.077 ----- ----- RESID 10 (W): -2.982 0.269 ----- -1.236 1.600 ----- RESID 11 (E): 0.967 -0.108 ----- 0.595 1.296 ----- RESID 12 (E): 2.857 0.093 ----- -0.621 1.671 ----- RESID 13 (R): 0.711 -0.171 ----- -1.194 0.741 ----- RESID 14 (Q): -2.574 0.864 ----- -0.048 1.722 ----- RESID 15 (D): -1.428 0.517 ----- -1.443 -1.079 ----- RESID 16 (V): -7.916 0.398 ----- -0.650 -0.119 ----- RESID 17 (L): 5.107 0.158 ----- -0.093 -0.091 ----- RESID 18 (G): 3.790 ----- ----- 0.653 ----- ----- RESID 19 (R): 3.662 -0.018 ----- 1.847 0.407 ----- RESID 20 (T): 4.730 0.587 ----- 0.896 1.698 ----- RESID 21 (Y): -3.105 -0.091 ----- -2.698 -2.215 ----- RESID 22 (Y): -0.754 -0.098 ----- 0.157 -1.156 ----- RESID 23 (V): 0.541 0.388 ----- -0.716 0.256 ----- RESID 24 (N): 0.326 -0.140 ----- -0.271 -0.709 ----- RESID 25 (H): 1.277 -0.121 ----- 0.854 -0.085 ----- RESID 26 (E): -0.521 -0.119 ----- -0.409 -0.324 ----- RESID 27 (S): 1.649 -0.064 ----- -0.514 -0.130 ----- RESID 28 (R): 4.812 -0.086 ----- 0.229 -0.362 ----- RESID 29 (T): -1.784 0.238 ----- -1.312 1.552 ----- RESID 30 (T): -1.177 0.601 ----- -0.184 1.399 ----- RESID 31 (Q): -5.157 0.095 ----- 0.104 -1.058 ----- RESID 32 (W): -6.097 0.006 ----- 2.301 1.264 ----- RESID 33 (K): -2.736 0.338 ----- -0.919 -0.564 ----- RESID 34 (R): 3.884 -0.387 ----- -0.295 -0.523 ----- RESID 35 (P): ----- -0.084 ----- 0.145 0.290 ----- RESID 36 (S): -1.720 0.420 ----- -1.190 1.112 ----- RESID 37 (P): ----- -0.071 ----- 1.147 1.970 ----- RESID 38 (E): -0.506 0.003 ----- 0.781 1.979 ----- DATA CS_STAT_INFO N RMS: 3.352 ppm Count: 30 Average Difference: -0.122 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 35 Average Difference: -0.111 +/- 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: 0.983 ppm Count: 35 Average Difference: 0.077 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 33 Average Difference: -0.256 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm