For BMRB entry 19333: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.600 -1.890 RESID 7 (S): CA 58.270 58.270 60.808 -2.538 RESID 7 (S): CB 64.320 64.320 63.042 1.278 RESID 7 (S): H 8.190 8.190 8.229 -0.039 RESID 8 (L): N 122.870 122.870 121.281 1.589 RESID 8 (L): CA 55.340 55.340 57.347 -2.007 RESID 8 (L): CB 42.650 42.650 41.245 1.405 RESID 8 (L): H 8.030 8.030 8.311 -0.281 RESID 9 (Q): N 120.070 120.070 118.285 1.785 RESID 9 (Q): CA 56.390 56.390 58.930 -2.540 RESID 9 (Q): CB 29.400 29.400 28.288 1.112 RESID 9 (Q): H 8.270 8.270 8.364 -0.094 RESID 10 (Y): CB 33.060 33.060 39.680 -6.620 RESID 11 (L): N 123.240 123.240 119.145 4.095 RESID 11 (L): CA 55.550 55.550 57.221 -1.671 RESID 11 (L): CB 42.190 42.190 41.767 0.423 RESID 11 (L): H 8.290 8.290 8.287 0.003 RESID 12 (A): N 123.710 123.710 120.435 3.275 RESID 12 (A): CA 52.610 52.610 54.753 -2.143 RESID 12 (A): CB 19.000 19.000 18.832 0.168 RESID 12 (A): H 8.040 8.040 8.139 -0.099 RESID 13 (L): N 120.350 120.350 120.023 0.327 RESID 13 (L): CA 55.470 55.470 56.791 -1.321 RESID 13 (L): CB 42.440 42.440 41.817 0.623 RESID 13 (L): H 7.950 7.950 7.558 0.392 RESID 14 (A): N 123.150 123.150 119.246 3.904 RESID 14 (A): CA 52.730 52.730 52.385 0.346 RESID 14 (A): CB 19.030 19.030 18.453 0.577 RESID 14 (A): H 8.080 8.080 7.559 0.521 RESID 15 (A): N 120.980 120.980 121.501 -0.521 RESID 15 (A): CA 52.310 52.310 52.393 -0.083 RESID 15 (A): CB 19.290 19.290 21.200 -1.910 RESID 15 (A): H 7.910 7.910 7.675 0.235 RESID 16 (L): N 119.930 119.930 119.129 0.801 RESID 16 (L): CA 54.920 54.920 55.348 -0.428 RESID 16 (L): CB 42.680 42.680 44.923 -2.243 RESID 16 (L): H 7.930 7.930 8.000 -0.070 RESID 17 (I): N 120.950 120.950 126.825 -5.875 RESID 17 (I): CA 60.460 60.460 61.372 -0.912 RESID 17 (I): CB 38.880 38.880 37.447 1.433 RESID 17 (I): H 7.890 7.890 8.521 -0.631 RESID 18 (K): N 126.800 126.800 129.977 -3.177 RESID 18 (K): CA 54.060 54.060 54.145 -0.085 RESID 18 (K): CB 33.020 33.020 33.490 -0.470 RESID 18 (K): H 8.290 8.290 8.285 0.005 RESID 19 (P): CA 62.240 62.240 62.685 -0.445 RESID 19 (P): CB 32.290 32.290 31.519 0.771 RESID 20 (K): N 123.270 123.270 120.340 2.930 RESID 20 (K): CA 52.670 52.670 55.177 -2.507 RESID 20 (K): CB 41.780 41.780 33.976 7.804 RESID 20 (K): H 8.280 8.280 7.502 0.778 RESID 21 (Q): CA 61.790 61.790 55.054 6.736 RESID 21 (Q): CB 30.590 30.590 29.637 0.953 RESID 22 (I): N 122.790 122.790 122.003 0.787 RESID 22 (I): CA 56.170 56.170 59.318 -3.148 RESID 22 (I): H 8.340 8.340 8.235 0.105 RESID 23 (K): N 124.810 124.810 123.757 1.053 RESID 23 (K): H 8.330 8.330 8.289 0.041 RESID 24 (P): CA 61.150 61.150 62.885 -1.735 RESID 24 (P): CB 31.220 31.220 30.963 0.257 RESID 25 (P): CA 59.110 59.110 63.209 -4.099 RESID 26 (L): N 121.710 121.710 121.564 0.146 RESID 26 (L): CA 55.960 55.960 52.418 3.542 RESID 26 (L): CB 32.940 32.940 41.110 -8.170 RESID 26 (L): H 8.400 8.400 8.224 0.176 RESID 27 (P): CA 62.730 62.730 64.543 -1.813 RESID 27 (P): CB 32.410 32.410 31.239 1.171 RESID 28 (S): N 115.780 115.780 114.082 1.698 RESID 28 (S): CA 58.020 58.020 59.957 -1.937 RESID 28 (S): CB 64.150 64.150 63.324 0.826 RESID 28 (S): H 8.340 8.340 8.342 -0.002 RESID 29 (V): N 121.980 121.980 121.307 0.673 RESID 29 (V): CA 62.160 62.160 62.039 0.121 RESID 29 (V): CB 32.930 32.930 33.712 -0.782 RESID 29 (V): H 8.120 8.120 7.467 0.653 RESID 30 (R): CA 56.100 56.100 55.853 0.247 RESID 30 (R): CB 31.130 31.130 30.511 0.619 RESID 31 (K): N 112.500 112.500 121.748 -9.248 RESID 31 (K): CA 56.860 56.860 55.532 1.328 RESID 31 (K): CB 29.500 29.500 36.160 -6.660 RESID 31 (K): H 7.820 7.820 8.084 -0.264 RESID 32 (L): N 119.340 119.340 119.971 -0.631 RESID 32 (L): CA 52.900 52.900 54.664 -1.764 RESID 32 (L): CB 38.860 38.860 42.121 -3.261 RESID 32 (L): H 8.090 8.090 8.444 -0.354 RESID 33 (T): N 114.030 114.030 116.163 -2.133 RESID 33 (T): CA 61.510 61.510 61.823 -0.313 RESID 33 (T): CB 69.990 69.990 69.649 0.341 RESID 33 (T): H 8.030 8.030 7.955 0.075 RESID 34 (E): N 123.520 123.520 121.603 1.917 RESID 34 (E): CA 55.710 55.710 55.621 0.089 RESID 34 (E): CB 30.860 30.860 30.387 0.473 RESID 34 (E): H 8.360 8.360 8.457 -0.097 RESID 35 (D): CA 58.420 58.420 55.144 3.276 RESID 35 (D): CB 38.800 38.800 42.006 -3.206 RESID 36 (R): N 120.190 120.190 117.476 2.714 RESID 36 (R): CA 56.980 56.980 56.424 0.556 RESID 36 (R): CB 29.500 29.500 32.540 -3.040 RESID 36 (R): H 8.030 8.030 8.255 -0.225 N HA C CA CB H RESID 8 (L): 1.589 ----- ----- -2.007 1.405 -0.281 RESID 9 (Q): 1.785 ----- ----- -2.540 1.112 -0.094 RESID 10 (Y): ----- ----- ----- ----- -6.620 ----- RESID 11 (L): 4.095 ----- ----- -1.671 0.423 0.003 RESID 12 (A): 3.275 ----- ----- -2.143 0.168 -0.099 RESID 13 (L): 0.327 ----- ----- -1.321 0.623 0.392 RESID 14 (A): 3.904 ----- ----- 0.346 0.577 0.521 RESID 15 (A): -0.521 ----- ----- -0.083 -1.910 0.235 RESID 16 (L): 0.801 ----- ----- -0.428 -2.243 -0.070 RESID 17 (I): -5.875 ----- ----- -0.912 1.433 -0.631 RESID 18 (K): -3.177 ----- ----- -0.085 -0.470 0.005 RESID 19 (P): ----- ----- ----- -0.445 0.771 ----- RESID 20 (K): 2.930 ----- ----- -2.507 7.804 0.778 RESID 21 (Q): ----- ----- ----- 6.736 0.953 ----- RESID 22 (I): 0.787 ----- ----- -3.148 ----- 0.105 RESID 23 (K): 1.053 ----- ----- ----- ----- 0.041 RESID 24 (P): ----- ----- ----- -1.735 0.257 ----- RESID 25 (P): ----- ----- ----- -4.099 ----- ----- RESID 26 (L): 0.146 ----- ----- 3.542 -8.170 0.176 RESID 27 (P): ----- ----- ----- -1.813 1.171 ----- RESID 28 (S): 1.698 ----- ----- -1.937 0.826 -0.002 RESID 29 (V): 0.673 ----- ----- 0.121 -0.782 0.653 RESID 30 (R): ----- ----- ----- 0.247 0.619 ----- RESID 31 (K): -9.248 ----- ----- 1.328 -6.660 -0.264 RESID 32 (L): -0.631 ----- ----- -1.764 -3.261 -0.354 RESID 33 (T): -2.133 ----- ----- -0.313 0.341 0.075 RESID 34 (E): 1.917 ----- ----- 0.089 0.473 -0.097 RESID 35 (D): ----- ----- ----- 3.276 -3.206 ----- RESID 36 (R): 2.714 ----- ----- 0.556 -3.040 -0.225 DATA CS_STAT_INFO N RMS: 3.110 ppm Count: 22 Average Difference: -0.192 +/- 3.177 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.271 ppm Count: 28 Average Difference: 0.545 +/- 2.246 ppm DATA CS_STAT_INFO CB RMS: 3.149 ppm Count: 27 Average Difference: 0.597 +/- 3.150 ppm DATA CS_STAT_INFO HN RMS: 0.325 ppm Count: 22 Average Difference: -0.038 +/- 0.330 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 116.940 -1.230 RESID 7 (S): CA 58.270 58.270 59.835 -1.565 RESID 7 (S): CB 64.320 64.320 63.831 0.489 RESID 7 (S): H 8.190 8.190 8.146 0.044 RESID 8 (L): N 122.870 122.870 123.530 -0.660 RESID 8 (L): CA 55.340 55.340 57.174 -1.834 RESID 8 (L): CB 42.650 42.650 41.257 1.393 RESID 8 (L): H 8.030 8.030 8.057 -0.027 RESID 9 (Q): N 120.070 120.070 118.409 1.661 RESID 9 (Q): CA 56.390 56.390 58.851 -2.461 RESID 9 (Q): CB 29.400 29.400 28.337 1.063 RESID 9 (Q): H 8.270 8.270 8.579 -0.309 RESID 10 (Y): CB 33.060 33.060 40.795 -7.735 RESID 11 (L): N 123.240 123.240 120.685 2.555 RESID 11 (L): CA 55.550 55.550 57.858 -2.308 RESID 11 (L): CB 42.190 42.190 41.775 0.415 RESID 11 (L): H 8.290 8.290 8.569 -0.279 RESID 12 (A): N 123.710 123.710 120.885 2.825 RESID 12 (A): CA 52.610 52.610 55.027 -2.417 RESID 12 (A): CB 19.000 19.000 18.308 0.692 RESID 12 (A): H 8.040 8.040 7.936 0.104 RESID 13 (L): N 120.350 120.350 119.485 0.865 RESID 13 (L): CA 55.470 55.470 56.942 -1.472 RESID 13 (L): CB 42.440 42.440 41.680 0.760 RESID 13 (L): H 7.950 7.950 7.512 0.438 RESID 14 (A): N 123.150 123.150 120.083 3.067 RESID 14 (A): CA 52.730 52.730 53.023 -0.293 RESID 14 (A): CB 19.030 19.030 18.503 0.527 RESID 14 (A): H 8.080 8.080 7.684 0.396 RESID 15 (A): N 120.980 120.980 121.116 -0.136 RESID 15 (A): CA 52.310 52.310 52.726 -0.416 RESID 15 (A): CB 19.290 19.290 19.973 -0.682 RESID 15 (A): H 7.910 7.910 7.325 0.585 RESID 16 (L): N 119.930 119.930 118.613 1.317 RESID 16 (L): CA 54.920 54.920 54.984 -0.064 RESID 16 (L): CB 42.680 42.680 44.764 -2.084 RESID 16 (L): H 7.930 7.930 7.788 0.142 RESID 17 (I): N 120.950 120.950 127.128 -6.178 RESID 17 (I): CA 60.460 60.460 61.639 -1.179 RESID 17 (I): CB 38.880 38.880 37.511 1.369 RESID 17 (I): H 7.890 7.890 8.545 -0.655 RESID 18 (K): N 126.800 126.800 129.803 -3.003 RESID 18 (K): CA 54.060 54.060 54.357 -0.297 RESID 18 (K): CB 33.020 33.020 33.499 -0.479 RESID 18 (K): H 8.290 8.290 8.244 0.046 RESID 19 (P): CA 62.240 62.240 62.755 -0.515 RESID 19 (P): CB 32.290 32.290 32.209 0.081 RESID 20 (K): N 123.270 123.270 120.164 3.106 RESID 20 (K): CA 52.670 52.670 55.317 -2.647 RESID 20 (K): CB 41.780 41.780 33.455 8.325 RESID 20 (K): H 8.280 8.280 7.793 0.487 RESID 21 (Q): CA 61.790 61.790 55.562 6.228 RESID 21 (Q): CB 30.590 30.590 29.534 1.056 RESID 22 (I): N 122.790 122.790 121.412 1.378 RESID 22 (I): CA 56.170 56.170 59.493 -3.323 RESID 22 (I): H 8.340 8.340 8.260 0.080 RESID 23 (K): N 124.810 124.810 125.139 -0.329 RESID 23 (K): H 8.330 8.330 8.212 0.118 RESID 24 (P): CA 61.150 61.150 62.749 -1.599 RESID 24 (P): CB 31.220 31.220 30.571 0.649 RESID 25 (P): CA 59.110 59.110 63.074 -3.964 RESID 26 (L): N 121.710 121.710 119.330 2.380 RESID 26 (L): CA 55.960 55.960 51.921 4.039 RESID 26 (L): CB 32.940 32.940 40.864 -7.924 RESID 26 (L): H 8.400 8.400 8.216 0.184 RESID 27 (P): CA 62.730 62.730 65.171 -2.441 RESID 27 (P): CB 32.410 32.410 31.486 0.924 RESID 28 (S): N 115.780 115.780 112.877 2.903 RESID 28 (S): CA 58.020 58.020 59.640 -1.620 RESID 28 (S): CB 64.150 64.150 63.424 0.726 RESID 28 (S): H 8.340 8.340 8.458 -0.118 RESID 29 (V): N 121.980 121.980 120.639 1.341 RESID 29 (V): CA 62.160 62.160 61.555 0.605 RESID 29 (V): CB 32.930 32.930 33.793 -0.863 RESID 29 (V): H 8.120 8.120 7.543 0.577 RESID 30 (R): CA 56.100 56.100 55.828 0.272 RESID 30 (R): CB 31.130 31.130 30.655 0.475 RESID 31 (K): N 112.500 112.500 121.619 -9.119 RESID 31 (K): CA 56.860 56.860 55.458 1.402 RESID 31 (K): CB 29.500 29.500 36.140 -6.640 RESID 31 (K): H 7.820 7.820 8.083 -0.263 RESID 32 (L): N 119.340 119.340 119.869 -0.529 RESID 32 (L): CA 52.900 52.900 54.556 -1.656 RESID 32 (L): CB 38.860 38.860 42.313 -3.453 RESID 32 (L): H 8.090 8.090 8.425 -0.335 RESID 33 (T): N 114.030 114.030 115.342 -1.312 RESID 33 (T): CA 61.510 61.510 60.943 0.567 RESID 33 (T): CB 69.990 69.990 70.291 -0.301 RESID 33 (T): H 8.030 8.030 8.191 -0.161 RESID 34 (E): N 123.520 123.520 121.561 1.959 RESID 34 (E): CA 55.710 55.710 56.224 -0.514 RESID 34 (E): CB 30.860 30.860 30.736 0.124 RESID 34 (E): H 8.360 8.360 8.640 -0.280 RESID 35 (D): CA 58.420 58.420 55.091 3.329 RESID 35 (D): CB 38.800 38.800 41.909 -3.109 RESID 36 (R): N 120.190 120.190 117.401 2.789 RESID 36 (R): CA 56.980 56.980 56.654 0.326 RESID 36 (R): CB 29.500 29.500 32.106 -2.606 RESID 36 (R): H 8.030 8.030 8.236 -0.206 N HA C CA CB H RESID 8 (L): -0.660 ----- ----- -1.834 1.393 -0.027 RESID 9 (Q): 1.661 ----- ----- -2.461 1.063 -0.309 RESID 10 (Y): ----- ----- ----- ----- -7.735 ----- RESID 11 (L): 2.555 ----- ----- -2.308 0.415 -0.279 RESID 12 (A): 2.825 ----- ----- -2.417 0.692 0.104 RESID 13 (L): 0.865 ----- ----- -1.472 0.760 0.438 RESID 14 (A): 3.067 ----- ----- -0.293 0.527 0.396 RESID 15 (A): -0.136 ----- ----- -0.416 -0.682 0.585 RESID 16 (L): 1.317 ----- ----- -0.064 -2.084 0.142 RESID 17 (I): -6.178 ----- ----- -1.179 1.369 -0.655 RESID 18 (K): -3.003 ----- ----- -0.297 -0.479 0.046 RESID 19 (P): ----- ----- ----- -0.515 0.081 ----- RESID 20 (K): 3.106 ----- ----- -2.647 8.325 0.487 RESID 21 (Q): ----- ----- ----- 6.228 1.056 ----- RESID 22 (I): 1.378 ----- ----- -3.323 ----- 0.080 RESID 23 (K): -0.329 ----- ----- ----- ----- 0.118 RESID 24 (P): ----- ----- ----- -1.599 0.649 ----- RESID 25 (P): ----- ----- ----- -3.964 ----- ----- RESID 26 (L): 2.380 ----- ----- 4.039 -7.924 0.184 RESID 27 (P): ----- ----- ----- -2.441 0.924 ----- RESID 28 (S): 2.903 ----- ----- -1.620 0.726 -0.118 RESID 29 (V): 1.341 ----- ----- 0.605 -0.863 0.577 RESID 30 (R): ----- ----- ----- 0.272 0.475 ----- RESID 31 (K): -9.119 ----- ----- 1.402 -6.640 -0.263 RESID 32 (L): -0.529 ----- ----- -1.656 -3.453 -0.335 RESID 33 (T): -1.312 ----- ----- 0.567 -0.301 -0.161 RESID 34 (E): 1.959 ----- ----- -0.514 0.124 -0.280 RESID 35 (D): ----- ----- ----- 3.329 -3.109 ----- RESID 36 (R): 2.789 ----- ----- 0.326 -2.606 -0.206 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 22 Average Difference: -0.257 +/- 3.095 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.269 ppm Count: 28 Average Difference: 0.565 +/- 2.238 ppm DATA CS_STAT_INFO CB RMS: 3.221 ppm Count: 27 Average Difference: 0.623 +/- 3.221 ppm DATA CS_STAT_INFO HN RMS: 0.323 ppm Count: 22 Average Difference: -0.026 +/- 0.330 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.454 -1.744 RESID 7 (S): CA 58.270 58.270 60.502 -2.232 RESID 7 (S): CB 64.320 64.320 63.127 1.193 RESID 7 (S): H 8.190 8.190 8.189 0.001 RESID 8 (L): N 122.870 122.870 122.317 0.553 RESID 8 (L): CA 55.340 55.340 57.092 -1.752 RESID 8 (L): CB 42.650 42.650 41.235 1.415 RESID 8 (L): H 8.030 8.030 8.065 -0.035 RESID 9 (Q): N 120.070 120.070 118.743 1.327 RESID 9 (Q): CA 56.390 56.390 58.827 -2.437 RESID 9 (Q): CB 29.400 29.400 28.376 1.024 RESID 9 (Q): H 8.270 8.270 8.583 -0.313 RESID 10 (Y): CB 33.060 33.060 40.400 -7.340 RESID 11 (L): N 123.240 123.240 120.845 2.395 RESID 11 (L): CA 55.550 55.550 58.095 -2.545 RESID 11 (L): CB 42.190 42.190 41.862 0.328 RESID 11 (L): H 8.290 8.290 8.599 -0.309 RESID 12 (A): N 123.710 123.710 120.873 2.837 RESID 12 (A): CA 52.610 52.610 54.729 -2.119 RESID 12 (A): CB 19.000 19.000 18.317 0.683 RESID 12 (A): H 8.040 8.040 8.101 -0.061 RESID 13 (L): N 120.350 120.350 119.772 0.578 RESID 13 (L): CA 55.470 55.470 57.070 -1.600 RESID 13 (L): CB 42.440 42.440 41.677 0.763 RESID 13 (L): H 7.950 7.950 7.738 0.212 RESID 14 (A): N 123.150 123.150 119.602 3.548 RESID 14 (A): CA 52.730 52.730 53.127 -0.397 RESID 14 (A): CB 19.030 19.030 18.655 0.375 RESID 14 (A): H 8.080 8.080 7.702 0.378 RESID 15 (A): N 120.980 120.980 120.627 0.353 RESID 15 (A): CA 52.310 52.310 53.388 -1.078 RESID 15 (A): CB 19.290 19.290 19.859 -0.569 RESID 15 (A): H 7.910 7.910 7.477 0.433 RESID 16 (L): N 119.930 119.930 118.628 1.302 RESID 16 (L): CA 54.920 54.920 55.218 -0.298 RESID 16 (L): CB 42.680 42.680 44.790 -2.110 RESID 16 (L): H 7.930 7.930 7.589 0.341 RESID 17 (I): N 120.950 120.950 121.098 -0.148 RESID 17 (I): CA 60.460 60.460 61.368 -0.908 RESID 17 (I): CB 38.880 38.880 37.118 1.762 RESID 17 (I): H 7.890 7.890 8.108 -0.218 RESID 18 (K): N 126.800 126.800 129.925 -3.125 RESID 18 (K): CA 54.060 54.060 53.216 0.844 RESID 18 (K): CB 33.020 33.020 33.460 -0.440 RESID 18 (K): H 8.290 8.290 8.422 -0.132 RESID 19 (P): CA 62.240 62.240 62.633 -0.393 RESID 19 (P): CB 32.290 32.290 31.240 1.050 RESID 20 (K): N 123.270 123.270 121.469 1.801 RESID 20 (K): CA 52.670 52.670 54.789 -2.119 RESID 20 (K): CB 41.780 41.780 34.919 6.861 RESID 20 (K): H 8.280 8.280 7.786 0.494 RESID 21 (Q): CA 61.790 61.790 54.545 7.245 RESID 21 (Q): CB 30.590 30.590 29.856 0.734 RESID 22 (I): N 122.790 122.790 120.636 2.154 RESID 22 (I): CA 56.170 56.170 59.386 -3.216 RESID 22 (I): H 8.340 8.340 8.297 0.043 RESID 23 (K): N 124.810 124.810 120.457 4.353 RESID 23 (K): H 8.330 8.330 8.162 0.168 RESID 24 (P): CA 61.150 61.150 62.795 -1.645 RESID 24 (P): CB 31.220 31.220 30.997 0.223 RESID 25 (P): CA 59.110 59.110 63.024 -3.914 RESID 26 (L): N 121.710 121.710 125.050 -3.340 RESID 26 (L): CA 55.960 55.960 53.624 2.336 RESID 26 (L): CB 32.940 32.940 41.023 -8.082 RESID 26 (L): H 8.400 8.400 8.283 0.117 RESID 27 (P): CA 62.730 62.730 65.094 -2.364 RESID 27 (P): CB 32.410 32.410 31.474 0.936 RESID 28 (S): N 115.780 115.780 113.358 2.422 RESID 28 (S): CA 58.020 58.020 59.403 -1.383 RESID 28 (S): CB 64.150 64.150 63.473 0.677 RESID 28 (S): H 8.340 8.340 8.445 -0.105 RESID 29 (V): N 121.980 121.980 121.364 0.616 RESID 29 (V): CA 62.160 62.160 61.440 0.721 RESID 29 (V): CB 32.930 32.930 33.939 -1.009 RESID 29 (V): H 8.120 8.120 7.662 0.458 RESID 30 (R): CA 56.100 56.100 55.869 0.231 RESID 30 (R): CB 31.130 31.130 30.612 0.518 RESID 31 (K): N 112.500 112.500 121.674 -9.174 RESID 31 (K): CA 56.860 56.860 55.437 1.423 RESID 31 (K): CB 29.500 29.500 36.107 -6.607 RESID 31 (K): H 7.820 7.820 8.000 -0.180 RESID 32 (L): N 119.340 119.340 120.383 -1.043 RESID 32 (L): CA 52.900 52.900 54.506 -1.606 RESID 32 (L): CB 38.860 38.860 42.292 -3.432 RESID 32 (L): H 8.090 8.090 8.409 -0.319 RESID 33 (T): N 114.030 114.030 114.566 -0.536 RESID 33 (T): CA 61.510 61.510 61.024 0.486 RESID 33 (T): CB 69.990 69.990 70.172 -0.182 RESID 33 (T): H 8.030 8.030 7.918 0.112 RESID 34 (E): N 123.520 123.520 120.640 2.880 RESID 34 (E): CA 55.710 55.710 55.372 0.338 RESID 34 (E): CB 30.860 30.860 30.983 -0.123 RESID 34 (E): H 8.360 8.360 8.365 -0.005 RESID 35 (D): CA 58.420 58.420 55.090 3.330 RESID 35 (D): CB 38.800 38.800 42.778 -3.978 RESID 36 (R): N 120.190 120.190 117.453 2.737 RESID 36 (R): CA 56.980 56.980 56.820 0.160 RESID 36 (R): CB 29.500 29.500 32.871 -3.371 RESID 36 (R): H 8.030 8.030 7.871 0.159 N HA C CA CB H RESID 8 (L): 0.553 ----- ----- -1.752 1.415 -0.035 RESID 9 (Q): 1.327 ----- ----- -2.437 1.024 -0.313 RESID 10 (Y): ----- ----- ----- ----- -7.340 ----- RESID 11 (L): 2.395 ----- ----- -2.545 0.328 -0.309 RESID 12 (A): 2.837 ----- ----- -2.119 0.683 -0.061 RESID 13 (L): 0.578 ----- ----- -1.600 0.763 0.212 RESID 14 (A): 3.548 ----- ----- -0.397 0.375 0.378 RESID 15 (A): 0.353 ----- ----- -1.078 -0.569 0.433 RESID 16 (L): 1.302 ----- ----- -0.298 -2.110 0.341 RESID 17 (I): -0.148 ----- ----- -0.908 1.762 -0.218 RESID 18 (K): -3.125 ----- ----- 0.844 -0.440 -0.132 RESID 19 (P): ----- ----- ----- -0.393 1.050 ----- RESID 20 (K): 1.801 ----- ----- -2.119 6.861 0.494 RESID 21 (Q): ----- ----- ----- 7.245 0.734 ----- RESID 22 (I): 2.154 ----- ----- -3.216 ----- 0.043 RESID 23 (K): 4.353 ----- ----- ----- ----- 0.168 RESID 24 (P): ----- ----- ----- -1.645 0.223 ----- RESID 25 (P): ----- ----- ----- -3.914 ----- ----- RESID 26 (L): -3.340 ----- ----- 2.336 -8.082 0.117 RESID 27 (P): ----- ----- ----- -2.364 0.936 ----- RESID 28 (S): 2.422 ----- ----- -1.383 0.677 -0.105 RESID 29 (V): 0.616 ----- ----- 0.721 -1.009 0.458 RESID 30 (R): ----- ----- ----- 0.231 0.518 ----- RESID 31 (K): -9.174 ----- ----- 1.423 -6.607 -0.180 RESID 32 (L): -1.043 ----- ----- -1.606 -3.432 -0.319 RESID 33 (T): -0.536 ----- ----- 0.486 -0.182 0.112 RESID 34 (E): 2.880 ----- ----- 0.338 -0.123 -0.005 RESID 35 (D): ----- ----- ----- 3.330 -3.978 ----- RESID 36 (R): 2.737 ----- ----- 0.160 -3.371 0.159 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 22 Average Difference: -0.488 +/- 2.958 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.280 ppm Count: 28 Average Difference: 0.532 +/- 2.258 ppm DATA CS_STAT_INFO CB RMS: 3.145 ppm Count: 27 Average Difference: 0.693 +/- 3.126 ppm DATA CS_STAT_INFO HN RMS: 0.255 ppm Count: 22 Average Difference: -0.056 +/- 0.255 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.733 -2.023 RESID 7 (S): CA 58.270 58.270 60.771 -2.501 RESID 7 (S): CB 64.320 64.320 63.058 1.262 RESID 7 (S): H 8.190 8.190 8.204 -0.014 RESID 8 (L): N 122.870 122.870 121.990 0.880 RESID 8 (L): CA 55.340 55.340 57.170 -1.830 RESID 8 (L): CB 42.650 42.650 41.279 1.371 RESID 8 (L): H 8.030 8.030 8.062 -0.032 RESID 9 (Q): N 120.070 120.070 117.699 2.371 RESID 9 (Q): CA 56.390 56.390 59.051 -2.661 RESID 9 (Q): CB 29.400 29.400 28.360 1.040 RESID 9 (Q): H 8.270 8.270 8.668 -0.398 RESID 10 (Y): CB 33.060 33.060 40.026 -6.966 RESID 11 (L): N 123.240 123.240 120.289 2.951 RESID 11 (L): CA 55.550 55.550 57.755 -2.205 RESID 11 (L): CB 42.190 42.190 41.848 0.342 RESID 11 (L): H 8.290 8.290 8.476 -0.186 RESID 12 (A): N 123.710 123.710 121.046 2.664 RESID 12 (A): CA 52.610 52.610 54.966 -2.356 RESID 12 (A): CB 19.000 19.000 18.250 0.750 RESID 12 (A): H 8.040 8.040 8.180 -0.140 RESID 13 (L): N 120.350 120.350 119.113 1.237 RESID 13 (L): CA 55.470 55.470 56.949 -1.479 RESID 13 (L): CB 42.440 42.440 41.688 0.752 RESID 13 (L): H 7.950 7.950 7.638 0.312 RESID 14 (A): N 123.150 123.150 119.702 3.448 RESID 14 (A): CA 52.730 52.730 52.843 -0.113 RESID 14 (A): CB 19.030 19.030 18.653 0.377 RESID 14 (A): H 8.080 8.080 7.538 0.542 RESID 15 (A): N 120.980 120.980 121.404 -0.424 RESID 15 (A): CA 52.310 52.310 53.047 -0.737 RESID 15 (A): CB 19.290 19.290 19.885 -0.595 RESID 15 (A): H 7.910 7.910 7.684 0.226 RESID 16 (L): N 119.930 119.930 117.997 1.933 RESID 16 (L): CA 54.920 54.920 54.957 -0.037 RESID 16 (L): CB 42.680 42.680 45.071 -2.391 RESID 16 (L): H 7.930 7.930 7.776 0.154 RESID 17 (I): N 120.950 120.950 127.404 -6.454 RESID 17 (I): CA 60.460 60.460 61.421 -0.961 RESID 17 (I): CB 38.880 38.880 37.594 1.286 RESID 17 (I): H 7.890 7.890 8.534 -0.644 RESID 18 (K): N 126.800 126.800 129.904 -3.104 RESID 18 (K): CA 54.060 54.060 53.701 0.359 RESID 18 (K): CB 33.020 33.020 33.352 -0.332 RESID 18 (K): H 8.290 8.290 8.326 -0.036 RESID 19 (P): CA 62.240 62.240 62.577 -0.336 RESID 19 (P): CB 32.290 32.290 31.559 0.731 RESID 20 (K): N 123.270 123.270 121.847 1.423 RESID 20 (K): CA 52.670 52.670 55.344 -2.674 RESID 20 (K): CB 41.780 41.780 35.016 6.764 RESID 20 (K): H 8.280 8.280 7.999 0.281 RESID 21 (Q): CA 61.790 61.790 54.500 7.290 RESID 21 (Q): CB 30.590 30.590 29.641 0.949 RESID 22 (I): N 122.790 122.790 122.517 0.273 RESID 22 (I): CA 56.170 56.170 59.750 -3.580 RESID 22 (I): H 8.340 8.340 8.325 0.015 RESID 23 (K): N 124.810 124.810 127.901 -3.091 RESID 23 (K): H 8.330 8.330 8.750 -0.420 RESID 24 (P): CA 61.150 61.150 63.031 -1.881 RESID 24 (P): CB 31.220 31.220 30.814 0.406 RESID 25 (P): CA 59.110 59.110 63.120 -4.010 RESID 26 (L): N 121.710 121.710 121.649 0.061 RESID 26 (L): CA 55.960 55.960 52.814 3.146 RESID 26 (L): CB 32.940 32.940 40.781 -7.841 RESID 26 (L): H 8.400 8.400 8.238 0.162 RESID 27 (P): CA 62.730 62.730 64.572 -1.842 RESID 27 (P): CB 32.410 32.410 31.275 1.135 RESID 28 (S): N 115.780 115.780 114.241 1.539 RESID 28 (S): CA 58.020 58.020 60.277 -2.257 RESID 28 (S): CB 64.150 64.150 63.253 0.897 RESID 28 (S): H 8.340 8.340 8.426 -0.086 RESID 29 (V): N 121.980 121.980 121.208 0.772 RESID 29 (V): CA 62.160 62.160 62.338 -0.178 RESID 29 (V): CB 32.930 32.930 33.713 -0.783 RESID 29 (V): H 8.120 8.120 7.498 0.622 RESID 30 (R): CA 56.100 56.100 55.892 0.208 RESID 30 (R): CB 31.130 31.130 30.333 0.797 RESID 31 (K): N 112.500 112.500 121.871 -9.371 RESID 31 (K): CA 56.860 56.860 55.529 1.331 RESID 31 (K): CB 29.500 29.500 36.295 -6.795 RESID 31 (K): H 7.820 7.820 8.082 -0.262 RESID 32 (L): N 119.340 119.340 120.556 -1.216 RESID 32 (L): CA 52.900 52.900 54.635 -1.735 RESID 32 (L): CB 38.860 38.860 42.305 -3.445 RESID 32 (L): H 8.090 8.090 8.415 -0.325 RESID 33 (T): N 114.030 114.030 116.932 -2.902 RESID 33 (T): CA 61.510 61.510 62.287 -0.777 RESID 33 (T): CB 69.990 69.990 69.449 0.541 RESID 33 (T): H 8.030 8.030 8.306 -0.276 RESID 34 (E): N 123.520 123.520 126.509 -2.989 RESID 34 (E): CA 55.710 55.710 56.397 -0.687 RESID 34 (E): CB 30.860 30.860 29.417 1.443 RESID 34 (E): H 8.360 8.360 8.708 -0.348 RESID 35 (D): CA 58.420 58.420 55.109 3.311 RESID 35 (D): CB 38.800 38.800 42.306 -3.506 RESID 36 (R): N 120.190 120.190 117.337 2.853 RESID 36 (R): CA 56.980 56.980 56.347 0.633 RESID 36 (R): CB 29.500 29.500 32.309 -2.809 RESID 36 (R): H 8.030 8.030 8.170 -0.140 N HA C CA CB H RESID 8 (L): 0.880 ----- ----- -1.830 1.371 -0.032 RESID 9 (Q): 2.371 ----- ----- -2.661 1.040 -0.398 RESID 10 (Y): ----- ----- ----- ----- -6.966 ----- RESID 11 (L): 2.951 ----- ----- -2.205 0.342 -0.186 RESID 12 (A): 2.664 ----- ----- -2.356 0.750 -0.140 RESID 13 (L): 1.237 ----- ----- -1.479 0.752 0.312 RESID 14 (A): 3.448 ----- ----- -0.113 0.377 0.542 RESID 15 (A): -0.424 ----- ----- -0.737 -0.595 0.226 RESID 16 (L): 1.933 ----- ----- -0.037 -2.391 0.154 RESID 17 (I): -6.454 ----- ----- -0.961 1.286 -0.644 RESID 18 (K): -3.104 ----- ----- 0.359 -0.332 -0.036 RESID 19 (P): ----- ----- ----- -0.336 0.731 ----- RESID 20 (K): 1.423 ----- ----- -2.674 6.764 0.281 RESID 21 (Q): ----- ----- ----- 7.290 0.949 ----- RESID 22 (I): 0.273 ----- ----- -3.580 ----- 0.015 RESID 23 (K): -3.091 ----- ----- ----- ----- -0.420 RESID 24 (P): ----- ----- ----- -1.881 0.406 ----- RESID 25 (P): ----- ----- ----- -4.010 ----- ----- RESID 26 (L): 0.061 ----- ----- 3.146 -7.841 0.162 RESID 27 (P): ----- ----- ----- -1.842 1.135 ----- RESID 28 (S): 1.539 ----- ----- -2.257 0.897 -0.086 RESID 29 (V): 0.772 ----- ----- -0.178 -0.783 0.622 RESID 30 (R): ----- ----- ----- 0.208 0.797 ----- RESID 31 (K): -9.371 ----- ----- 1.331 -6.795 -0.262 RESID 32 (L): -1.216 ----- ----- -1.735 -3.445 -0.325 RESID 33 (T): -2.902 ----- ----- -0.777 0.541 -0.276 RESID 34 (E): -2.989 ----- ----- -0.687 1.443 -0.348 RESID 35 (D): ----- ----- ----- 3.311 -3.506 ----- RESID 36 (R): 2.853 ----- ----- 0.633 -2.809 -0.140 DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 22 Average Difference: 0.417 +/- 3.240 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.386 ppm Count: 28 Average Difference: 0.663 +/- 2.334 ppm DATA CS_STAT_INFO CB RMS: 3.074 ppm Count: 27 Average Difference: 0.542 +/- 3.083 ppm DATA CS_STAT_INFO HN RMS: 0.314 ppm Count: 22 Average Difference: 0.045 +/- 0.318 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 118.015 -2.305 RESID 7 (S): CA 58.270 58.270 60.609 -2.339 RESID 7 (S): CB 64.320 64.320 63.085 1.235 RESID 7 (S): H 8.190 8.190 8.150 0.040 RESID 8 (L): N 122.870 122.870 122.021 0.849 RESID 8 (L): CA 55.340 55.340 57.112 -1.772 RESID 8 (L): CB 42.650 42.650 41.254 1.396 RESID 8 (L): H 8.030 8.030 8.048 -0.018 RESID 9 (Q): N 120.070 120.070 118.466 1.604 RESID 9 (Q): CA 56.390 56.390 58.951 -2.561 RESID 9 (Q): CB 29.400 29.400 28.332 1.068 RESID 9 (Q): H 8.270 8.270 8.629 -0.359 RESID 10 (Y): CB 33.060 33.060 40.431 -7.371 RESID 11 (L): N 123.240 123.240 119.782 3.458 RESID 11 (L): CA 55.550 55.550 57.726 -2.176 RESID 11 (L): CB 42.190 42.190 41.792 0.398 RESID 11 (L): H 8.290 8.290 8.393 -0.103 RESID 12 (A): N 123.710 123.710 119.986 3.724 RESID 12 (A): CA 52.610 52.610 54.522 -1.912 RESID 12 (A): CB 19.000 19.000 18.953 0.047 RESID 12 (A): H 8.040 8.040 7.871 0.169 RESID 13 (L): N 120.350 120.350 119.921 0.429 RESID 13 (L): CA 55.470 55.470 56.811 -1.341 RESID 13 (L): CB 42.440 42.440 41.954 0.486 RESID 13 (L): H 7.950 7.950 7.967 -0.017 RESID 14 (A): N 123.150 123.150 119.137 4.013 RESID 14 (A): CA 52.730 52.730 52.630 0.100 RESID 14 (A): CB 19.030 19.030 18.428 0.602 RESID 14 (A): H 8.080 8.080 7.909 0.171 RESID 15 (A): N 120.980 120.980 121.239 -0.259 RESID 15 (A): CA 52.310 52.310 52.557 -0.247 RESID 15 (A): CB 19.290 19.290 20.904 -1.614 RESID 15 (A): H 7.910 7.910 7.375 0.535 RESID 16 (L): N 119.930 119.930 120.897 -0.967 RESID 16 (L): CA 54.920 54.920 54.215 0.705 RESID 16 (L): CB 42.680 42.680 43.057 -0.377 RESID 16 (L): H 7.930 7.930 8.118 -0.188 RESID 17 (I): N 120.950 120.950 124.267 -3.317 RESID 17 (I): CA 60.460 60.460 61.957 -1.497 RESID 17 (I): CB 38.880 38.880 37.662 1.218 RESID 17 (I): H 7.890 7.890 8.382 -0.492 RESID 18 (K): N 126.800 126.800 130.849 -4.049 RESID 18 (K): CA 54.060 54.060 53.756 0.304 RESID 18 (K): CB 33.020 33.020 33.597 -0.577 RESID 18 (K): H 8.290 8.290 8.564 -0.274 RESID 19 (P): CA 62.240 62.240 62.581 -0.341 RESID 19 (P): CB 32.290 32.290 30.984 1.306 RESID 20 (K): N 123.270 123.270 120.492 2.778 RESID 20 (K): CA 52.670 52.670 55.154 -2.484 RESID 20 (K): CB 41.780 41.780 34.189 7.591 RESID 20 (K): H 8.280 8.280 7.650 0.630 RESID 21 (Q): CA 61.790 61.790 54.977 6.813 RESID 21 (Q): CB 30.590 30.590 29.668 0.922 RESID 22 (I): N 122.790 122.790 121.017 1.773 RESID 22 (I): CA 56.170 56.170 59.552 -3.382 RESID 22 (I): H 8.340 8.340 8.336 0.004 RESID 23 (K): N 124.810 124.810 123.046 1.764 RESID 23 (K): H 8.330 8.330 8.282 0.048 RESID 24 (P): CA 61.150 61.150 62.605 -1.455 RESID 24 (P): CB 31.220 31.220 30.878 0.342 RESID 25 (P): CA 59.110 59.110 62.968 -3.858 RESID 26 (L): N 121.710 121.710 121.268 0.442 RESID 26 (L): CA 55.960 55.960 52.242 3.719 RESID 26 (L): CB 32.940 32.940 41.133 -8.193 RESID 26 (L): H 8.400 8.400 8.024 0.376 RESID 27 (P): CA 62.730 62.730 64.941 -2.211 RESID 27 (P): CB 32.410 32.410 31.307 1.103 RESID 28 (S): N 115.780 115.780 113.527 2.253 RESID 28 (S): CA 58.020 58.020 60.368 -2.348 RESID 28 (S): CB 64.150 64.150 63.300 0.850 RESID 28 (S): H 8.340 8.340 8.441 -0.101 RESID 29 (V): N 121.980 121.980 121.582 0.398 RESID 29 (V): CA 62.160 62.160 61.765 0.395 RESID 29 (V): CB 32.930 32.930 33.962 -1.032 RESID 29 (V): H 8.120 8.120 7.592 0.528 RESID 30 (R): CA 56.100 56.100 55.847 0.253 RESID 30 (R): CB 31.130 31.130 30.530 0.600 RESID 31 (K): N 112.500 112.500 121.759 -9.259 RESID 31 (K): CA 56.860 56.860 55.543 1.317 RESID 31 (K): CB 29.500 29.500 36.088 -6.588 RESID 31 (K): H 7.820 7.820 8.091 -0.271 RESID 32 (L): N 119.340 119.340 120.415 -1.075 RESID 32 (L): CA 52.900 52.900 54.617 -1.717 RESID 32 (L): CB 38.860 38.860 42.199 -3.339 RESID 32 (L): H 8.090 8.090 8.427 -0.337 RESID 33 (T): N 114.030 114.030 115.845 -1.815 RESID 33 (T): CA 61.510 61.510 61.376 0.134 RESID 33 (T): CB 69.990 69.990 69.804 0.186 RESID 33 (T): H 8.030 8.030 7.937 0.093 RESID 34 (E): N 123.520 123.520 120.750 2.770 RESID 34 (E): CA 55.710 55.710 55.489 0.221 RESID 34 (E): CB 30.860 30.860 31.148 -0.287 RESID 34 (E): H 8.360 8.360 8.484 -0.124 RESID 35 (D): CA 58.420 58.420 55.032 3.388 RESID 35 (D): CB 38.800 38.800 42.200 -3.400 RESID 36 (R): N 120.190 120.190 118.172 2.018 RESID 36 (R): CA 56.980 56.980 56.779 0.201 RESID 36 (R): CB 29.500 29.500 32.889 -3.389 RESID 36 (R): H 8.030 8.030 8.072 -0.042 N HA C CA CB H RESID 8 (L): 0.849 ----- ----- -1.772 1.396 -0.018 RESID 9 (Q): 1.604 ----- ----- -2.561 1.068 -0.359 RESID 10 (Y): ----- ----- ----- ----- -7.371 ----- RESID 11 (L): 3.458 ----- ----- -2.176 0.398 -0.103 RESID 12 (A): 3.724 ----- ----- -1.912 0.047 0.169 RESID 13 (L): 0.429 ----- ----- -1.341 0.486 -0.017 RESID 14 (A): 4.013 ----- ----- 0.100 0.602 0.171 RESID 15 (A): -0.259 ----- ----- -0.247 -1.614 0.535 RESID 16 (L): -0.967 ----- ----- 0.705 -0.377 -0.188 RESID 17 (I): -3.317 ----- ----- -1.497 1.218 -0.492 RESID 18 (K): -4.049 ----- ----- 0.304 -0.577 -0.274 RESID 19 (P): ----- ----- ----- -0.341 1.306 ----- RESID 20 (K): 2.778 ----- ----- -2.484 7.591 0.630 RESID 21 (Q): ----- ----- ----- 6.813 0.922 ----- RESID 22 (I): 1.773 ----- ----- -3.382 ----- 0.004 RESID 23 (K): 1.764 ----- ----- ----- ----- 0.048 RESID 24 (P): ----- ----- ----- -1.455 0.342 ----- RESID 25 (P): ----- ----- ----- -3.858 ----- ----- RESID 26 (L): 0.442 ----- ----- 3.719 -8.193 0.376 RESID 27 (P): ----- ----- ----- -2.211 1.103 ----- RESID 28 (S): 2.253 ----- ----- -2.348 0.850 -0.101 RESID 29 (V): 0.398 ----- ----- 0.395 -1.032 0.528 RESID 30 (R): ----- ----- ----- 0.253 0.600 ----- RESID 31 (K): -9.259 ----- ----- 1.317 -6.588 -0.271 RESID 32 (L): -1.075 ----- ----- -1.717 -3.339 -0.337 RESID 33 (T): -1.815 ----- ----- 0.134 0.186 0.093 RESID 34 (E): 2.770 ----- ----- 0.221 -0.287 -0.124 RESID 35 (D): ----- ----- ----- 3.388 -3.400 ----- RESID 36 (R): 2.018 ----- ----- 0.201 -3.389 -0.042 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 22 Average Difference: -0.238 +/- 3.080 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.315 ppm Count: 28 Average Difference: 0.503 +/- 2.302 ppm DATA CS_STAT_INFO CB RMS: 3.178 ppm Count: 27 Average Difference: 0.623 +/- 3.176 ppm DATA CS_STAT_INFO HN RMS: 0.292 ppm Count: 22 Average Difference: -0.012 +/- 0.299 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 118.074 -2.364 RESID 7 (S): CA 58.270 58.270 60.277 -2.007 RESID 7 (S): CB 64.320 64.320 63.297 1.023 RESID 7 (S): H 8.190 8.190 8.206 -0.016 RESID 8 (L): N 122.870 122.870 122.877 -0.007 RESID 8 (L): CA 55.340 55.340 57.041 -1.701 RESID 8 (L): CB 42.650 42.650 41.158 1.492 RESID 8 (L): H 8.030 8.030 8.135 -0.105 RESID 9 (Q): N 120.070 120.070 117.899 2.171 RESID 9 (Q): CA 56.390 56.390 59.465 -3.075 RESID 9 (Q): CB 29.400 29.400 28.269 1.131 RESID 9 (Q): H 8.270 8.270 8.570 -0.300 RESID 10 (Y): CB 33.060 33.060 39.021 -5.961 RESID 11 (L): N 123.240 123.240 120.024 3.216 RESID 11 (L): CA 55.550 55.550 57.784 -2.234 RESID 11 (L): CB 42.190 42.190 41.779 0.411 RESID 11 (L): H 8.290 8.290 8.207 0.083 RESID 12 (A): N 123.710 123.710 119.713 3.997 RESID 12 (A): CA 52.610 52.610 54.742 -2.132 RESID 12 (A): CB 19.000 19.000 18.703 0.297 RESID 12 (A): H 8.040 8.040 8.122 -0.082 RESID 13 (L): N 120.350 120.350 119.930 0.420 RESID 13 (L): CA 55.470 55.470 56.845 -1.375 RESID 13 (L): CB 42.440 42.440 41.807 0.633 RESID 13 (L): H 7.950 7.950 7.585 0.365 RESID 14 (A): N 123.150 123.150 119.615 3.535 RESID 14 (A): CA 52.730 52.730 52.713 0.017 RESID 14 (A): CB 19.030 19.030 18.515 0.515 RESID 14 (A): H 8.080 8.080 7.857 0.223 RESID 15 (A): N 120.980 120.980 121.196 -0.216 RESID 15 (A): CA 52.310 52.310 52.502 -0.192 RESID 15 (A): CB 19.290 19.290 20.533 -1.243 RESID 15 (A): H 7.910 7.910 7.503 0.407 RESID 16 (L): N 119.930 119.930 118.570 1.360 RESID 16 (L): CA 54.920 54.920 55.125 -0.205 RESID 16 (L): CB 42.680 42.680 45.135 -2.455 RESID 16 (L): H 7.930 7.930 7.788 0.142 RESID 17 (I): N 120.950 120.950 127.812 -6.862 RESID 17 (I): CA 60.460 60.460 61.602 -1.142 RESID 17 (I): CB 38.880 38.880 37.689 1.191 RESID 17 (I): H 7.890 7.890 8.459 -0.569 RESID 18 (K): N 126.800 126.800 130.109 -3.309 RESID 18 (K): CA 54.060 54.060 53.903 0.157 RESID 18 (K): CB 33.020 33.020 33.595 -0.575 RESID 18 (K): H 8.290 8.290 8.381 -0.091 RESID 19 (P): CA 62.240 62.240 62.477 -0.237 RESID 19 (P): CB 32.290 32.290 31.117 1.173 RESID 20 (K): N 123.270 123.270 120.879 2.391 RESID 20 (K): CA 52.670 52.670 54.722 -2.052 RESID 20 (K): CB 41.780 41.780 34.845 6.935 RESID 20 (K): H 8.280 8.280 7.702 0.578 RESID 21 (Q): CA 61.790 61.790 54.647 7.144 RESID 21 (Q): CB 30.590 30.590 29.988 0.602 RESID 22 (I): N 122.790 122.790 122.408 0.382 RESID 22 (I): CA 56.170 56.170 59.492 -3.321 RESID 22 (I): H 8.340 8.340 8.248 0.092 RESID 23 (K): N 124.810 124.810 125.793 -0.983 RESID 23 (K): H 8.330 8.330 8.180 0.150 RESID 24 (P): CA 61.150 61.150 62.947 -1.798 RESID 24 (P): CB 31.220 31.220 30.953 0.267 RESID 25 (P): CA 59.110 59.110 63.287 -4.177 RESID 26 (L): N 121.710 121.710 122.377 -0.667 RESID 26 (L): CA 55.960 55.960 52.700 3.260 RESID 26 (L): CB 32.940 32.940 40.769 -7.829 RESID 26 (L): H 8.400 8.400 8.107 0.293 RESID 27 (P): CA 62.730 62.730 65.027 -2.297 RESID 27 (P): CB 32.410 32.410 31.148 1.262 RESID 28 (S): N 115.780 115.780 112.534 3.246 RESID 28 (S): CA 58.020 58.020 60.242 -2.222 RESID 28 (S): CB 64.150 64.150 63.452 0.698 RESID 28 (S): H 8.340 8.340 8.252 0.088 RESID 29 (V): N 121.980 121.980 120.988 0.992 RESID 29 (V): CA 62.160 62.160 61.913 0.247 RESID 29 (V): CB 32.930 32.930 33.614 -0.684 RESID 29 (V): H 8.120 8.120 7.465 0.655 RESID 30 (R): CA 56.100 56.100 55.858 0.242 RESID 30 (R): CB 31.130 31.130 30.505 0.625 RESID 31 (K): N 112.500 112.500 121.552 -9.052 RESID 31 (K): CA 56.860 56.860 55.356 1.504 RESID 31 (K): CB 29.500 29.500 36.334 -6.834 RESID 31 (K): H 7.820 7.820 8.009 -0.189 RESID 32 (L): N 119.340 119.340 120.162 -0.822 RESID 32 (L): CA 52.900 52.900 54.620 -1.720 RESID 32 (L): CB 38.860 38.860 42.134 -3.274 RESID 32 (L): H 8.090 8.090 8.422 -0.332 RESID 33 (T): N 114.030 114.030 117.278 -3.248 RESID 33 (T): CA 61.510 61.510 61.171 0.339 RESID 33 (T): CB 69.990 69.990 70.431 -0.441 RESID 33 (T): H 8.030 8.030 8.242 -0.212 RESID 34 (E): N 123.520 123.520 120.592 2.928 RESID 34 (E): CA 55.710 55.710 55.791 -0.081 RESID 34 (E): CB 30.860 30.860 31.768 -0.908 RESID 34 (E): H 8.360 8.360 8.510 -0.150 RESID 35 (D): CA 58.420 58.420 55.370 3.050 RESID 35 (D): CB 38.800 38.800 41.959 -3.159 RESID 36 (R): N 120.190 120.190 117.724 2.466 RESID 36 (R): CA 56.980 56.980 56.639 0.341 RESID 36 (R): CB 29.500 29.500 32.320 -2.820 RESID 36 (R): H 8.030 8.030 8.359 -0.329 N HA C CA CB H RESID 8 (L): -0.007 ----- ----- -1.701 1.492 -0.105 RESID 9 (Q): 2.171 ----- ----- -3.075 1.131 -0.300 RESID 10 (Y): ----- ----- ----- ----- -5.961 ----- RESID 11 (L): 3.216 ----- ----- -2.234 0.411 0.083 RESID 12 (A): 3.997 ----- ----- -2.132 0.297 -0.082 RESID 13 (L): 0.420 ----- ----- -1.375 0.633 0.365 RESID 14 (A): 3.535 ----- ----- 0.017 0.515 0.223 RESID 15 (A): -0.216 ----- ----- -0.192 -1.243 0.407 RESID 16 (L): 1.360 ----- ----- -0.205 -2.455 0.142 RESID 17 (I): -6.862 ----- ----- -1.142 1.191 -0.569 RESID 18 (K): -3.309 ----- ----- 0.157 -0.575 -0.091 RESID 19 (P): ----- ----- ----- -0.237 1.173 ----- RESID 20 (K): 2.391 ----- ----- -2.052 6.935 0.578 RESID 21 (Q): ----- ----- ----- 7.144 0.602 ----- RESID 22 (I): 0.382 ----- ----- -3.321 ----- 0.092 RESID 23 (K): -0.983 ----- ----- ----- ----- 0.150 RESID 24 (P): ----- ----- ----- -1.798 0.267 ----- RESID 25 (P): ----- ----- ----- -4.177 ----- ----- RESID 26 (L): -0.667 ----- ----- 3.260 -7.829 0.293 RESID 27 (P): ----- ----- ----- -2.297 1.262 ----- RESID 28 (S): 3.246 ----- ----- -2.222 0.698 0.088 RESID 29 (V): 0.992 ----- ----- 0.247 -0.684 0.655 RESID 30 (R): ----- ----- ----- 0.242 0.625 ----- RESID 31 (K): -9.052 ----- ----- 1.504 -6.834 -0.189 RESID 32 (L): -0.822 ----- ----- -1.720 -3.274 -0.332 RESID 33 (T): -3.248 ----- ----- 0.339 -0.441 -0.212 RESID 34 (E): 2.928 ----- ----- -0.081 -0.908 -0.150 RESID 35 (D): ----- ----- ----- 3.050 -3.159 ----- RESID 36 (R): 2.466 ----- ----- 0.341 -2.820 -0.329 DATA CS_STAT_INFO N RMS: 3.274 ppm Count: 22 Average Difference: 0.019 +/- 3.351 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.329 ppm Count: 28 Average Difference: 0.560 +/- 2.303 ppm DATA CS_STAT_INFO CB RMS: 2.987 ppm Count: 27 Average Difference: 0.664 +/- 2.967 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 22 Average Difference: -0.032 +/- 0.309 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.856 -2.146 RESID 7 (S): CA 58.270 58.270 60.421 -2.151 RESID 7 (S): CB 64.320 64.320 63.114 1.206 RESID 7 (S): H 8.190 8.190 8.151 0.039 RESID 8 (L): N 122.870 122.870 121.570 1.300 RESID 8 (L): CA 55.340 55.340 57.317 -1.977 RESID 8 (L): CB 42.650 42.650 41.337 1.313 RESID 8 (L): H 8.030 8.030 8.290 -0.260 RESID 9 (Q): N 120.070 120.070 118.038 2.032 RESID 9 (Q): CA 56.390 56.390 58.585 -2.195 RESID 9 (Q): CB 29.400 29.400 28.389 1.011 RESID 9 (Q): H 8.270 8.270 8.163 0.107 RESID 10 (Y): CB 33.060 33.060 40.361 -7.301 RESID 11 (L): N 123.240 123.240 120.098 3.142 RESID 11 (L): CA 55.550 55.550 57.859 -2.309 RESID 11 (L): CB 42.190 42.190 42.029 0.161 RESID 11 (L): H 8.290 8.290 8.337 -0.047 RESID 12 (A): N 123.710 123.710 119.835 3.875 RESID 12 (A): CA 52.610 52.610 54.542 -1.932 RESID 12 (A): CB 19.000 19.000 18.799 0.202 RESID 12 (A): H 8.040 8.040 8.003 0.037 RESID 13 (L): N 120.350 120.350 119.088 1.262 RESID 13 (L): CA 55.470 55.470 56.992 -1.522 RESID 13 (L): CB 42.440 42.440 41.694 0.745 RESID 13 (L): H 7.950 7.950 7.776 0.174 RESID 14 (A): N 123.150 123.150 119.609 3.541 RESID 14 (A): CA 52.730 52.730 53.231 -0.501 RESID 14 (A): CB 19.030 19.030 18.655 0.375 RESID 14 (A): H 8.080 8.080 7.646 0.434 RESID 15 (A): N 120.980 120.980 120.968 0.012 RESID 15 (A): CA 52.310 52.310 52.428 -0.117 RESID 15 (A): CB 19.290 19.290 20.391 -1.101 RESID 15 (A): H 7.910 7.910 7.505 0.406 RESID 16 (L): N 119.930 119.930 118.647 1.283 RESID 16 (L): CA 54.920 54.920 55.386 -0.466 RESID 16 (L): CB 42.680 42.680 44.341 -1.661 RESID 16 (L): H 7.930 7.930 7.630 0.300 RESID 17 (I): N 120.950 120.950 127.601 -6.651 RESID 17 (I): CA 60.460 60.460 61.507 -1.047 RESID 17 (I): CB 38.880 38.880 37.344 1.536 RESID 17 (I): H 7.890 7.890 8.550 -0.660 RESID 18 (K): N 126.800 126.800 129.481 -2.681 RESID 18 (K): CA 54.060 54.060 54.291 -0.231 RESID 18 (K): CB 33.020 33.020 33.305 -0.285 RESID 18 (K): H 8.290 8.290 8.047 0.243 RESID 19 (P): CA 62.240 62.240 62.813 -0.573 RESID 19 (P): CB 32.290 32.290 31.562 0.728 RESID 20 (K): N 123.270 123.270 120.545 2.725 RESID 20 (K): CA 52.670 52.670 55.495 -2.825 RESID 20 (K): CB 41.780 41.780 33.759 8.021 RESID 20 (K): H 8.280 8.280 7.478 0.802 RESID 21 (Q): CA 61.790 61.790 54.826 6.964 RESID 21 (Q): CB 30.590 30.590 29.606 0.984 RESID 22 (I): N 122.790 122.790 121.694 1.096 RESID 22 (I): CA 56.170 56.170 59.348 -3.178 RESID 22 (I): H 8.340 8.340 8.207 0.133 RESID 23 (K): N 124.810 124.810 123.414 1.396 RESID 23 (K): H 8.330 8.330 8.234 0.096 RESID 24 (P): CA 61.150 61.150 62.990 -1.840 RESID 24 (P): CB 31.220 31.220 30.957 0.262 RESID 25 (P): CA 59.110 59.110 63.296 -4.186 RESID 26 (L): N 121.710 121.710 124.120 -2.410 RESID 26 (L): CA 55.960 55.960 52.950 3.010 RESID 26 (L): CB 32.940 32.940 41.172 -8.232 RESID 26 (L): H 8.400 8.400 8.332 0.068 RESID 27 (P): CA 62.730 62.730 65.119 -2.389 RESID 27 (P): CB 32.410 32.410 31.478 0.932 RESID 28 (S): N 115.780 115.780 113.376 2.404 RESID 28 (S): CA 58.020 58.020 60.108 -2.088 RESID 28 (S): CB 64.150 64.150 63.353 0.797 RESID 28 (S): H 8.340 8.340 8.525 -0.185 RESID 29 (V): N 121.980 121.980 117.673 4.307 RESID 29 (V): CA 62.160 62.160 61.031 1.129 RESID 29 (V): CB 32.930 32.930 33.790 -0.860 RESID 29 (V): H 8.120 8.120 7.545 0.575 RESID 30 (R): CA 56.100 56.100 55.798 0.302 RESID 30 (R): CB 31.130 31.130 30.578 0.552 RESID 31 (K): N 112.500 112.500 121.811 -9.311 RESID 31 (K): CA 56.860 56.860 55.520 1.340 RESID 31 (K): CB 29.500 29.500 36.123 -6.623 RESID 31 (K): H 7.820 7.820 8.089 -0.269 RESID 32 (L): N 119.340 119.340 120.328 -0.988 RESID 32 (L): CA 52.900 52.900 54.677 -1.777 RESID 32 (L): CB 38.860 38.860 42.123 -3.263 RESID 32 (L): H 8.090 8.090 8.442 -0.352 RESID 33 (T): N 114.030 114.030 115.646 -1.616 RESID 33 (T): CA 61.510 61.510 61.288 0.222 RESID 33 (T): CB 69.990 69.990 69.871 0.119 RESID 33 (T): H 8.030 8.030 8.093 -0.063 RESID 34 (E): N 123.520 123.520 121.303 2.217 RESID 34 (E): CA 55.710 55.710 55.461 0.249 RESID 34 (E): CB 30.860 30.860 30.425 0.434 RESID 34 (E): H 8.360 8.360 8.469 -0.109 RESID 35 (D): CA 58.420 58.420 55.195 3.225 RESID 35 (D): CB 38.800 38.800 41.972 -3.172 RESID 36 (R): N 120.190 120.190 117.539 2.651 RESID 36 (R): CA 56.980 56.980 56.452 0.528 RESID 36 (R): CB 29.500 29.500 32.246 -2.746 RESID 36 (R): H 8.030 8.030 8.256 -0.226 N HA C CA CB H RESID 8 (L): 1.300 ----- ----- -1.977 1.313 -0.260 RESID 9 (Q): 2.032 ----- ----- -2.195 1.011 0.107 RESID 10 (Y): ----- ----- ----- ----- -7.301 ----- RESID 11 (L): 3.142 ----- ----- -2.309 0.161 -0.047 RESID 12 (A): 3.875 ----- ----- -1.932 0.202 0.037 RESID 13 (L): 1.262 ----- ----- -1.522 0.745 0.174 RESID 14 (A): 3.541 ----- ----- -0.501 0.375 0.434 RESID 15 (A): 0.012 ----- ----- -0.117 -1.101 0.406 RESID 16 (L): 1.283 ----- ----- -0.466 -1.661 0.300 RESID 17 (I): -6.651 ----- ----- -1.047 1.536 -0.660 RESID 18 (K): -2.681 ----- ----- -0.231 -0.285 0.243 RESID 19 (P): ----- ----- ----- -0.573 0.728 ----- RESID 20 (K): 2.725 ----- ----- -2.825 8.021 0.802 RESID 21 (Q): ----- ----- ----- 6.964 0.984 ----- RESID 22 (I): 1.096 ----- ----- -3.178 ----- 0.133 RESID 23 (K): 1.396 ----- ----- ----- ----- 0.096 RESID 24 (P): ----- ----- ----- -1.840 0.262 ----- RESID 25 (P): ----- ----- ----- -4.186 ----- ----- RESID 26 (L): -2.410 ----- ----- 3.010 -8.232 0.068 RESID 27 (P): ----- ----- ----- -2.389 0.932 ----- RESID 28 (S): 2.404 ----- ----- -2.088 0.797 -0.185 RESID 29 (V): 4.307 ----- ----- 1.129 -0.860 0.575 RESID 30 (R): ----- ----- ----- 0.302 0.552 ----- RESID 31 (K): -9.311 ----- ----- 1.340 -6.623 -0.269 RESID 32 (L): -0.988 ----- ----- -1.777 -3.263 -0.352 RESID 33 (T): -1.616 ----- ----- 0.222 0.119 -0.063 RESID 34 (E): 2.217 ----- ----- 0.249 0.434 -0.109 RESID 35 (D): ----- ----- ----- 3.225 -3.172 ----- RESID 36 (R): 2.651 ----- ----- 0.528 -2.746 -0.226 DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 22 Average Difference: -0.338 +/- 3.401 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.318 ppm Count: 28 Average Difference: 0.583 +/- 2.284 ppm DATA CS_STAT_INFO CB RMS: 3.181 ppm Count: 27 Average Difference: 0.588 +/- 3.186 ppm DATA CS_STAT_INFO HN RMS: 0.327 ppm Count: 22 Average Difference: -0.056 +/- 0.330 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 118.142 -2.432 RESID 7 (S): CA 58.270 58.270 60.621 -2.351 RESID 7 (S): CB 64.320 64.320 63.082 1.238 RESID 7 (S): H 8.190 8.190 8.152 0.038 RESID 8 (L): N 122.870 122.870 121.561 1.309 RESID 8 (L): CA 55.340 55.340 56.911 -1.571 RESID 8 (L): CB 42.650 42.650 41.362 1.288 RESID 8 (L): H 8.030 8.030 8.082 -0.052 RESID 9 (Q): N 120.070 120.070 119.084 0.986 RESID 9 (Q): CA 56.390 56.390 58.762 -2.372 RESID 9 (Q): CB 29.400 29.400 28.494 0.906 RESID 9 (Q): H 8.270 8.270 8.591 -0.322 RESID 10 (Y): CB 33.060 33.060 40.510 -7.450 RESID 11 (L): N 123.240 123.240 120.542 2.698 RESID 11 (L): CA 55.550 55.550 57.693 -2.143 RESID 11 (L): CB 42.190 42.190 41.789 0.401 RESID 11 (L): H 8.290 8.290 8.337 -0.047 RESID 12 (A): N 123.710 123.710 121.399 2.311 RESID 12 (A): CA 52.610 52.610 54.751 -2.141 RESID 12 (A): CB 19.000 19.000 18.336 0.664 RESID 12 (A): H 8.040 8.040 7.886 0.154 RESID 13 (L): N 120.350 120.350 118.921 1.429 RESID 13 (L): CA 55.470 55.470 56.782 -1.312 RESID 13 (L): CB 42.440 42.440 41.755 0.685 RESID 13 (L): H 7.950 7.950 7.814 0.136 RESID 14 (A): N 123.150 123.150 121.271 1.879 RESID 14 (A): CA 52.730 52.730 53.388 -0.658 RESID 14 (A): CB 19.030 19.030 18.555 0.475 RESID 14 (A): H 8.080 8.080 7.496 0.584 RESID 15 (A): N 120.980 120.980 119.723 1.257 RESID 15 (A): CA 52.310 52.310 52.275 0.035 RESID 15 (A): CB 19.290 19.290 19.637 -0.347 RESID 15 (A): H 7.910 7.910 7.448 0.462 RESID 16 (L): N 119.930 119.930 118.524 1.406 RESID 16 (L): CA 54.920 54.920 55.224 -0.304 RESID 16 (L): CB 42.680 42.680 44.699 -2.019 RESID 16 (L): H 7.930 7.930 7.416 0.514 RESID 17 (I): N 120.950 120.950 127.850 -6.900 RESID 17 (I): CA 60.460 60.460 61.427 -0.967 RESID 17 (I): CB 38.880 38.880 37.278 1.602 RESID 17 (I): H 7.890 7.890 8.563 -0.673 RESID 18 (K): N 126.800 126.800 128.889 -2.089 RESID 18 (K): CA 54.060 54.060 53.692 0.368 RESID 18 (K): CB 33.020 33.020 33.655 -0.635 RESID 18 (K): H 8.290 8.290 8.047 0.243 RESID 19 (P): CA 62.240 62.240 62.446 -0.206 RESID 19 (P): CB 32.290 32.290 30.941 1.349 RESID 20 (K): N 123.270 123.270 120.461 2.809 RESID 20 (K): CA 52.670 52.670 55.054 -2.384 RESID 20 (K): CB 41.780 41.780 34.047 7.734 RESID 20 (K): H 8.280 8.280 7.610 0.670 RESID 21 (Q): CA 61.790 61.790 54.602 7.188 RESID 21 (Q): CB 30.590 30.590 29.685 0.905 RESID 22 (I): N 122.790 122.790 123.010 -0.220 RESID 22 (I): CA 56.170 56.170 59.976 -3.806 RESID 22 (I): H 8.340 8.340 8.450 -0.110 RESID 23 (K): N 124.810 124.810 127.053 -2.243 RESID 23 (K): H 8.330 8.330 8.123 0.207 RESID 24 (P): CA 61.150 61.150 63.046 -1.896 RESID 24 (P): CB 31.220 31.220 30.773 0.447 RESID 25 (P): CA 59.110 59.110 63.127 -4.017 RESID 26 (L): N 121.710 121.710 118.894 2.816 RESID 26 (L): CA 55.960 55.960 51.903 4.057 RESID 26 (L): CB 32.940 32.940 40.948 -8.008 RESID 26 (L): H 8.400 8.400 8.368 0.032 RESID 27 (P): CA 62.730 62.730 64.677 -1.947 RESID 27 (P): CB 32.410 32.410 31.292 1.118 RESID 28 (S): N 115.780 115.780 113.878 1.902 RESID 28 (S): CA 58.020 58.020 59.449 -1.429 RESID 28 (S): CB 64.150 64.150 63.294 0.856 RESID 28 (S): H 8.340 8.340 8.349 -0.009 RESID 29 (V): N 121.980 121.980 119.859 2.121 RESID 29 (V): CA 62.160 62.160 61.973 0.187 RESID 29 (V): CB 32.930 32.930 32.978 -0.048 RESID 29 (V): H 8.120 8.120 7.560 0.560 RESID 30 (R): CA 56.100 56.100 55.872 0.228 RESID 30 (R): CB 31.130 31.130 30.375 0.755 RESID 31 (K): N 112.500 112.500 121.565 -9.065 RESID 31 (K): CA 56.860 56.860 55.397 1.463 RESID 31 (K): CB 29.500 29.500 36.238 -6.738 RESID 31 (K): H 7.820 7.820 8.008 -0.188 RESID 32 (L): N 119.340 119.340 119.923 -0.583 RESID 32 (L): CA 52.900 52.900 54.781 -1.881 RESID 32 (L): CB 38.860 38.860 42.228 -3.368 RESID 32 (L): H 8.090 8.090 8.460 -0.370 RESID 33 (T): N 114.030 114.030 115.741 -1.711 RESID 33 (T): CA 61.510 61.510 61.381 0.129 RESID 33 (T): CB 69.990 69.990 70.556 -0.567 RESID 33 (T): H 8.030 8.030 8.257 -0.227 RESID 34 (E): N 123.520 123.520 121.033 2.487 RESID 34 (E): CA 55.710 55.710 55.940 -0.230 RESID 34 (E): CB 30.860 30.860 30.868 -0.008 RESID 34 (E): H 8.360 8.360 8.327 0.033 RESID 35 (D): CA 58.420 58.420 54.767 3.653 RESID 35 (D): CB 38.800 38.800 41.321 -2.521 RESID 36 (R): N 120.190 120.190 117.530 2.660 RESID 36 (R): CA 56.980 56.980 56.485 0.495 RESID 36 (R): CB 29.500 29.500 31.902 -2.402 RESID 36 (R): H 8.030 8.030 8.080 -0.050 N HA C CA CB H RESID 8 (L): 1.309 ----- ----- -1.571 1.288 -0.052 RESID 9 (Q): 0.986 ----- ----- -2.372 0.906 -0.322 RESID 10 (Y): ----- ----- ----- ----- -7.450 ----- RESID 11 (L): 2.698 ----- ----- -2.143 0.401 -0.047 RESID 12 (A): 2.311 ----- ----- -2.141 0.664 0.154 RESID 13 (L): 1.429 ----- ----- -1.312 0.685 0.136 RESID 14 (A): 1.879 ----- ----- -0.658 0.475 0.584 RESID 15 (A): 1.257 ----- ----- 0.035 -0.347 0.462 RESID 16 (L): 1.406 ----- ----- -0.304 -2.019 0.514 RESID 17 (I): -6.900 ----- ----- -0.967 1.602 -0.673 RESID 18 (K): -2.089 ----- ----- 0.368 -0.635 0.243 RESID 19 (P): ----- ----- ----- -0.206 1.349 ----- RESID 20 (K): 2.809 ----- ----- -2.384 7.734 0.670 RESID 21 (Q): ----- ----- ----- 7.188 0.905 ----- RESID 22 (I): -0.220 ----- ----- -3.806 ----- -0.110 RESID 23 (K): -2.243 ----- ----- ----- ----- 0.207 RESID 24 (P): ----- ----- ----- -1.896 0.447 ----- RESID 25 (P): ----- ----- ----- -4.017 ----- ----- RESID 26 (L): 2.816 ----- ----- 4.057 -8.008 0.032 RESID 27 (P): ----- ----- ----- -1.947 1.118 ----- RESID 28 (S): 1.902 ----- ----- -1.429 0.856 -0.009 RESID 29 (V): 2.121 ----- ----- 0.187 -0.048 0.560 RESID 30 (R): ----- ----- ----- 0.228 0.755 ----- RESID 31 (K): -9.065 ----- ----- 1.463 -6.738 -0.188 RESID 32 (L): -0.583 ----- ----- -1.881 -3.368 -0.370 RESID 33 (T): -1.711 ----- ----- 0.129 -0.567 -0.227 RESID 34 (E): 2.487 ----- ----- -0.230 -0.008 0.033 RESID 35 (D): ----- ----- ----- 3.653 -2.521 ----- RESID 36 (R): 2.660 ----- ----- 0.495 -2.402 -0.050 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 22 Average Difference: -0.128 +/- 3.160 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.386 ppm Count: 28 Average Difference: 0.493 +/- 2.378 ppm DATA CS_STAT_INFO CB RMS: 3.142 ppm Count: 27 Average Difference: 0.507 +/- 3.160 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 22 Average Difference: -0.072 +/- 0.339 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.607 -1.897 RESID 7 (S): CA 58.270 58.270 60.550 -2.280 RESID 7 (S): CB 64.320 64.320 63.115 1.205 RESID 7 (S): H 8.190 8.190 8.174 0.016 RESID 8 (L): N 122.870 122.870 122.319 0.551 RESID 8 (L): CA 55.340 55.340 57.152 -1.812 RESID 8 (L): CB 42.650 42.650 41.299 1.351 RESID 8 (L): H 8.030 8.030 8.042 -0.012 RESID 9 (Q): N 120.070 120.070 117.839 2.231 RESID 9 (Q): CA 56.390 56.390 58.846 -2.456 RESID 9 (Q): CB 29.400 29.400 28.405 0.995 RESID 9 (Q): H 8.270 8.270 8.666 -0.396 RESID 10 (Y): CB 33.060 33.060 40.737 -7.677 RESID 11 (L): N 123.240 123.240 119.908 3.332 RESID 11 (L): CA 55.550 55.550 57.941 -2.391 RESID 11 (L): CB 42.190 42.190 41.932 0.258 RESID 11 (L): H 8.290 8.290 8.391 -0.101 RESID 12 (A): N 123.710 123.710 119.986 3.724 RESID 12 (A): CA 52.610 52.610 54.833 -2.223 RESID 12 (A): CB 19.000 19.000 18.974 0.026 RESID 12 (A): H 8.040 8.040 7.912 0.128 RESID 13 (L): N 120.350 120.350 119.730 0.620 RESID 13 (L): CA 55.470 55.470 56.719 -1.249 RESID 13 (L): CB 42.440 42.440 41.640 0.800 RESID 13 (L): H 7.950 7.950 7.585 0.365 RESID 14 (A): N 123.150 123.150 119.282 3.868 RESID 14 (A): CA 52.730 52.730 52.639 0.091 RESID 14 (A): CB 19.030 19.030 18.553 0.477 RESID 14 (A): H 8.080 8.080 7.922 0.158 RESID 15 (A): N 120.980 120.980 121.228 -0.248 RESID 15 (A): CA 52.310 52.310 52.510 -0.200 RESID 15 (A): CB 19.290 19.290 20.785 -1.495 RESID 15 (A): H 7.910 7.910 7.309 0.601 RESID 16 (L): N 119.930 119.930 120.908 -0.978 RESID 16 (L): CA 54.920 54.920 54.696 0.224 RESID 16 (L): CB 42.680 42.680 44.825 -2.145 RESID 16 (L): H 7.930 7.930 8.064 -0.134 RESID 17 (I): N 120.950 120.950 125.130 -4.180 RESID 17 (I): CA 60.460 60.460 62.115 -1.655 RESID 17 (I): CB 38.880 38.880 38.131 0.749 RESID 17 (I): H 7.890 7.890 8.293 -0.403 RESID 18 (K): N 126.800 126.800 130.717 -3.917 RESID 18 (K): CA 54.060 54.060 53.873 0.187 RESID 18 (K): CB 33.020 33.020 33.932 -0.912 RESID 18 (K): H 8.290 8.290 8.645 -0.355 RESID 19 (P): CA 62.240 62.240 62.612 -0.372 RESID 19 (P): CB 32.290 32.290 30.928 1.362 RESID 20 (K): N 123.270 123.270 120.400 2.870 RESID 20 (K): CA 52.670 52.670 55.457 -2.787 RESID 20 (K): CB 41.780 41.780 33.572 8.208 RESID 20 (K): H 8.280 8.280 7.707 0.573 RESID 21 (Q): CA 61.790 61.790 54.597 7.193 RESID 21 (Q): CB 30.590 30.590 29.901 0.689 RESID 22 (I): N 122.790 122.790 120.647 2.143 RESID 22 (I): CA 56.170 56.170 59.332 -3.162 RESID 22 (I): H 8.340 8.340 8.178 0.162 RESID 23 (K): N 124.810 124.810 122.095 2.715 RESID 23 (K): H 8.330 8.330 8.235 0.095 RESID 24 (P): CA 61.150 61.150 62.798 -1.648 RESID 24 (P): CB 31.220 31.220 31.030 0.190 RESID 25 (P): CA 59.110 59.110 63.213 -4.103 RESID 26 (L): N 121.710 121.710 121.990 -0.280 RESID 26 (L): CA 55.960 55.960 52.630 3.330 RESID 26 (L): CB 32.940 32.940 40.837 -7.897 RESID 26 (L): H 8.400 8.400 8.441 -0.041 RESID 27 (P): CA 62.730 62.730 65.021 -2.291 RESID 27 (P): CB 32.410 32.410 31.146 1.264 RESID 28 (S): N 115.780 115.780 112.445 3.335 RESID 28 (S): CA 58.020 58.020 60.151 -2.131 RESID 28 (S): CB 64.150 64.150 63.473 0.677 RESID 28 (S): H 8.340 8.340 8.317 0.023 RESID 29 (V): N 121.980 121.980 121.019 0.961 RESID 29 (V): CA 62.160 62.160 61.886 0.273 RESID 29 (V): CB 32.930 32.930 33.716 -0.786 RESID 29 (V): H 8.120 8.120 7.512 0.608 RESID 30 (R): CA 56.100 56.100 55.878 0.222 RESID 30 (R): CB 31.130 31.130 30.600 0.530 RESID 31 (K): N 112.500 112.500 121.577 -9.077 RESID 31 (K): CA 56.860 56.860 55.417 1.443 RESID 31 (K): CB 29.500 29.500 36.423 -6.923 RESID 31 (K): H 7.820 7.820 8.055 -0.235 RESID 32 (L): N 119.340 119.340 119.282 0.058 RESID 32 (L): CA 52.900 52.900 54.344 -1.444 RESID 32 (L): CB 38.860 38.860 42.786 -3.926 RESID 32 (L): H 8.090 8.090 8.388 -0.298 RESID 33 (T): N 114.030 114.030 115.744 -1.714 RESID 33 (T): CA 61.510 61.510 61.395 0.115 RESID 33 (T): CB 69.990 69.990 69.668 0.322 RESID 33 (T): H 8.030 8.030 7.926 0.104 RESID 34 (E): N 123.520 123.520 120.294 3.226 RESID 34 (E): CA 55.710 55.710 56.119 -0.409 RESID 34 (E): CB 30.860 30.860 31.767 -0.907 RESID 34 (E): H 8.360 8.360 8.497 -0.137 RESID 35 (D): CA 58.420 58.420 55.172 3.248 RESID 35 (D): CB 38.800 38.800 42.720 -3.920 RESID 36 (R): N 120.190 120.190 117.678 2.512 RESID 36 (R): CA 56.980 56.980 56.577 0.403 RESID 36 (R): CB 29.500 29.500 32.658 -3.158 RESID 36 (R): H 8.030 8.030 7.942 0.088 N HA C CA CB H RESID 8 (L): 0.551 ----- ----- -1.812 1.351 -0.012 RESID 9 (Q): 2.231 ----- ----- -2.456 0.995 -0.396 RESID 10 (Y): ----- ----- ----- ----- -7.677 ----- RESID 11 (L): 3.332 ----- ----- -2.391 0.258 -0.101 RESID 12 (A): 3.724 ----- ----- -2.223 0.026 0.128 RESID 13 (L): 0.620 ----- ----- -1.249 0.800 0.365 RESID 14 (A): 3.868 ----- ----- 0.091 0.477 0.158 RESID 15 (A): -0.248 ----- ----- -0.200 -1.495 0.601 RESID 16 (L): -0.978 ----- ----- 0.224 -2.145 -0.134 RESID 17 (I): -4.180 ----- ----- -1.655 0.749 -0.403 RESID 18 (K): -3.917 ----- ----- 0.187 -0.912 -0.355 RESID 19 (P): ----- ----- ----- -0.372 1.362 ----- RESID 20 (K): 2.870 ----- ----- -2.787 8.208 0.573 RESID 21 (Q): ----- ----- ----- 7.193 0.689 ----- RESID 22 (I): 2.143 ----- ----- -3.162 ----- 0.162 RESID 23 (K): 2.715 ----- ----- ----- ----- 0.095 RESID 24 (P): ----- ----- ----- -1.648 0.190 ----- RESID 25 (P): ----- ----- ----- -4.103 ----- ----- RESID 26 (L): -0.280 ----- ----- 3.330 -7.897 -0.041 RESID 27 (P): ----- ----- ----- -2.291 1.264 ----- RESID 28 (S): 3.335 ----- ----- -2.131 0.677 0.023 RESID 29 (V): 0.961 ----- ----- 0.273 -0.786 0.608 RESID 30 (R): ----- ----- ----- 0.222 0.530 ----- RESID 31 (K): -9.077 ----- ----- 1.443 -6.923 -0.235 RESID 32 (L): 0.058 ----- ----- -1.444 -3.926 -0.298 RESID 33 (T): -1.714 ----- ----- 0.115 0.322 0.104 RESID 34 (E): 3.226 ----- ----- -0.409 -0.907 -0.137 RESID 35 (D): ----- ----- ----- 3.248 -3.920 ----- RESID 36 (R): 2.512 ----- ----- 0.403 -3.158 0.088 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 22 Average Difference: -0.448 +/- 3.185 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.352 ppm Count: 28 Average Difference: 0.567 +/- 2.324 ppm DATA CS_STAT_INFO CB RMS: 3.317 ppm Count: 27 Average Difference: 0.765 +/- 3.289 ppm DATA CS_STAT_INFO HN RMS: 0.296 ppm Count: 22 Average Difference: -0.037 +/- 0.301 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.875 -2.165 RESID 7 (S): CA 58.270 58.270 60.491 -2.221 RESID 7 (S): CB 64.320 64.320 63.117 1.203 RESID 7 (S): H 8.190 8.190 8.159 0.031 RESID 8 (L): N 122.870 122.870 122.212 0.658 RESID 8 (L): CA 55.340 55.340 56.986 -1.646 RESID 8 (L): CB 42.650 42.650 41.286 1.364 RESID 8 (L): H 8.030 8.030 8.043 -0.013 RESID 9 (Q): N 120.070 120.070 118.308 1.762 RESID 9 (Q): CA 56.390 56.390 59.001 -2.611 RESID 9 (Q): CB 29.400 29.400 28.350 1.050 RESID 9 (Q): H 8.270 8.270 8.638 -0.368 RESID 10 (Y): CB 33.060 33.060 40.328 -7.268 RESID 11 (L): N 123.240 123.240 120.718 2.522 RESID 11 (L): CA 55.550 55.550 57.731 -2.181 RESID 11 (L): CB 42.190 42.190 41.641 0.549 RESID 11 (L): H 8.290 8.290 8.444 -0.154 RESID 12 (A): N 123.710 123.710 121.323 2.387 RESID 12 (A): CA 52.610 52.610 55.226 -2.616 RESID 12 (A): CB 19.000 19.000 18.198 0.802 RESID 12 (A): H 8.040 8.040 8.191 -0.151 RESID 13 (L): N 120.350 120.350 119.497 0.853 RESID 13 (L): CA 55.470 55.470 56.637 -1.167 RESID 13 (L): CB 42.440 42.440 41.622 0.818 RESID 13 (L): H 7.950 7.950 7.733 0.217 RESID 14 (A): N 123.150 123.150 120.224 2.926 RESID 14 (A): CA 52.730 52.730 53.242 -0.512 RESID 14 (A): CB 19.030 19.030 18.436 0.594 RESID 14 (A): H 8.080 8.080 7.794 0.286 RESID 15 (A): N 120.980 120.980 120.869 0.111 RESID 15 (A): CA 52.310 52.310 52.639 -0.328 RESID 15 (A): CB 19.290 19.290 20.083 -0.793 RESID 15 (A): H 7.910 7.910 7.357 0.553 RESID 16 (L): N 119.930 119.930 119.375 0.555 RESID 16 (L): CA 54.920 54.920 54.852 0.068 RESID 16 (L): CB 42.680 42.680 45.255 -2.575 RESID 16 (L): H 7.930 7.930 7.865 0.065 RESID 17 (I): N 120.950 120.950 124.560 -3.610 RESID 17 (I): CA 60.460 60.460 61.647 -1.187 RESID 17 (I): CB 38.880 38.880 38.294 0.586 RESID 17 (I): H 7.890 7.890 8.257 -0.367 RESID 18 (K): N 126.800 126.800 130.377 -3.577 RESID 18 (K): CA 54.060 54.060 54.219 -0.159 RESID 18 (K): CB 33.020 33.020 33.660 -0.640 RESID 18 (K): H 8.290 8.290 8.574 -0.284 RESID 19 (P): CA 62.240 62.240 62.812 -0.572 RESID 19 (P): CB 32.290 32.290 32.103 0.187 RESID 20 (K): N 123.270 123.270 120.182 3.088 RESID 20 (K): CA 52.670 52.670 55.275 -2.604 RESID 20 (K): CB 41.780 41.780 33.565 8.215 RESID 20 (K): H 8.280 8.280 7.865 0.415 RESID 21 (Q): CA 61.790 61.790 55.053 6.737 RESID 21 (Q): CB 30.590 30.590 29.501 1.089 RESID 22 (I): N 122.790 122.790 121.053 1.737 RESID 22 (I): CA 56.170 56.170 59.183 -3.013 RESID 22 (I): H 8.340 8.340 8.348 -0.008 RESID 23 (K): N 124.810 124.810 122.026 2.784 RESID 23 (K): H 8.330 8.330 8.283 0.047 RESID 24 (P): CA 61.150 61.150 62.820 -1.670 RESID 24 (P): CB 31.220 31.220 31.071 0.149 RESID 25 (P): CA 59.110 59.110 63.251 -4.141 RESID 26 (L): N 121.710 121.710 122.131 -0.421 RESID 26 (L): CA 55.960 55.960 52.553 3.406 RESID 26 (L): CB 32.940 32.940 41.160 -8.220 RESID 26 (L): H 8.400 8.400 8.061 0.339 RESID 27 (P): CA 62.730 62.730 65.044 -2.314 RESID 27 (P): CB 32.410 32.410 31.306 1.104 RESID 28 (S): N 115.780 115.780 113.825 1.955 RESID 28 (S): CA 58.020 58.020 59.790 -1.770 RESID 28 (S): CB 64.150 64.150 63.449 0.702 RESID 28 (S): H 8.340 8.340 8.319 0.021 RESID 29 (V): N 121.980 121.980 117.229 4.751 RESID 29 (V): CA 62.160 62.160 60.503 1.657 RESID 29 (V): CB 32.930 32.930 34.490 -1.560 RESID 29 (V): H 8.120 8.120 7.661 0.459 RESID 30 (R): CA 56.100 56.100 55.729 0.371 RESID 30 (R): CB 31.130 31.130 30.478 0.652 RESID 31 (K): N 112.500 112.500 121.690 -9.190 RESID 31 (K): CA 56.860 56.860 55.427 1.433 RESID 31 (K): CB 29.500 29.500 36.152 -6.652 RESID 31 (K): H 7.820 7.820 7.991 -0.171 RESID 32 (L): N 119.340 119.340 120.627 -1.287 RESID 32 (L): CA 52.900 52.900 54.570 -1.670 RESID 32 (L): CB 38.860 38.860 42.151 -3.292 RESID 32 (L): H 8.090 8.090 8.426 -0.336 RESID 33 (T): N 114.030 114.030 115.637 -1.607 RESID 33 (T): CA 61.510 61.510 61.323 0.187 RESID 33 (T): CB 69.990 69.990 69.941 0.049 RESID 33 (T): H 8.030 8.030 8.252 -0.222 RESID 34 (E): N 123.520 123.520 121.516 2.004 RESID 34 (E): CA 55.710 55.710 55.417 0.293 RESID 34 (E): CB 30.860 30.860 30.756 0.104 RESID 34 (E): H 8.360 8.360 8.485 -0.125 RESID 35 (D): CA 58.420 58.420 54.983 3.437 RESID 35 (D): CB 38.800 38.800 42.450 -3.650 RESID 36 (R): N 120.190 120.190 117.314 2.876 RESID 36 (R): CA 56.980 56.980 56.578 0.402 RESID 36 (R): CB 29.500 29.500 32.573 -3.073 RESID 36 (R): H 8.030 8.030 7.915 0.115 N HA C CA CB H RESID 8 (L): 0.658 ----- ----- -1.646 1.364 -0.013 RESID 9 (Q): 1.762 ----- ----- -2.611 1.050 -0.368 RESID 10 (Y): ----- ----- ----- ----- -7.268 ----- RESID 11 (L): 2.522 ----- ----- -2.181 0.549 -0.154 RESID 12 (A): 2.387 ----- ----- -2.616 0.802 -0.151 RESID 13 (L): 0.853 ----- ----- -1.167 0.818 0.217 RESID 14 (A): 2.926 ----- ----- -0.512 0.594 0.286 RESID 15 (A): 0.111 ----- ----- -0.328 -0.793 0.553 RESID 16 (L): 0.555 ----- ----- 0.068 -2.575 0.065 RESID 17 (I): -3.610 ----- ----- -1.187 0.586 -0.367 RESID 18 (K): -3.577 ----- ----- -0.159 -0.640 -0.284 RESID 19 (P): ----- ----- ----- -0.572 0.187 ----- RESID 20 (K): 3.088 ----- ----- -2.604 8.215 0.415 RESID 21 (Q): ----- ----- ----- 6.737 1.089 ----- RESID 22 (I): 1.737 ----- ----- -3.013 ----- -0.008 RESID 23 (K): 2.784 ----- ----- ----- ----- 0.047 RESID 24 (P): ----- ----- ----- -1.670 0.149 ----- RESID 25 (P): ----- ----- ----- -4.141 ----- ----- RESID 26 (L): -0.421 ----- ----- 3.406 -8.220 0.339 RESID 27 (P): ----- ----- ----- -2.314 1.104 ----- RESID 28 (S): 1.955 ----- ----- -1.770 0.702 0.021 RESID 29 (V): 4.751 ----- ----- 1.657 -1.560 0.459 RESID 30 (R): ----- ----- ----- 0.371 0.652 ----- RESID 31 (K): -9.190 ----- ----- 1.433 -6.652 -0.171 RESID 32 (L): -1.287 ----- ----- -1.670 -3.292 -0.336 RESID 33 (T): -1.607 ----- ----- 0.187 0.049 -0.222 RESID 34 (E): 2.004 ----- ----- 0.293 0.104 -0.125 RESID 35 (D): ----- ----- ----- 3.437 -3.650 ----- RESID 36 (R): 2.876 ----- ----- 0.402 -3.073 0.115 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 22 Average Difference: -0.414 +/- 3.085 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.320 ppm Count: 28 Average Difference: 0.514 +/- 2.303 ppm DATA CS_STAT_INFO CB RMS: 3.254 ppm Count: 27 Average Difference: 0.685 +/- 3.242 ppm DATA CS_STAT_INFO HN RMS: 0.266 ppm Count: 22 Average Difference: -0.016 +/- 0.272 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.474 -1.764 RESID 7 (S): CA 58.270 58.270 60.535 -2.265 RESID 7 (S): CB 64.320 64.320 63.094 1.226 RESID 7 (S): H 8.190 8.190 8.210 -0.020 RESID 8 (L): N 122.870 122.870 122.521 0.349 RESID 8 (L): CA 55.340 55.340 57.081 -1.741 RESID 8 (L): CB 42.650 42.650 41.233 1.417 RESID 8 (L): H 8.030 8.030 8.071 -0.041 RESID 9 (Q): N 120.070 120.070 118.365 1.705 RESID 9 (Q): CA 56.390 56.390 59.175 -2.785 RESID 9 (Q): CB 29.400 29.400 28.302 1.098 RESID 9 (Q): H 8.270 8.270 8.638 -0.368 RESID 10 (Y): CB 33.060 33.060 39.983 -6.923 RESID 11 (L): N 123.240 123.240 120.269 2.971 RESID 11 (L): CA 55.550 55.550 57.646 -2.096 RESID 11 (L): CB 42.190 42.190 41.820 0.370 RESID 11 (L): H 8.290 8.290 8.353 -0.063 RESID 12 (A): N 123.710 123.710 121.171 2.539 RESID 12 (A): CA 52.610 52.610 55.113 -2.503 RESID 12 (A): CB 19.000 19.000 18.290 0.710 RESID 12 (A): H 8.040 8.040 8.375 -0.335 RESID 13 (L): N 120.350 120.350 119.366 0.984 RESID 13 (L): CA 55.470 55.470 56.751 -1.281 RESID 13 (L): CB 42.440 42.440 41.665 0.775 RESID 13 (L): H 7.950 7.950 7.791 0.159 RESID 14 (A): N 123.150 123.150 120.035 3.115 RESID 14 (A): CA 52.730 52.730 52.924 -0.194 RESID 14 (A): CB 19.030 19.030 18.738 0.292 RESID 14 (A): H 8.080 8.080 7.728 0.352 RESID 15 (A): N 120.980 120.980 121.224 -0.244 RESID 15 (A): CA 52.310 52.310 52.701 -0.391 RESID 15 (A): CB 19.290 19.290 20.282 -0.992 RESID 15 (A): H 7.910 7.910 7.479 0.431 RESID 16 (L): N 119.930 119.930 118.177 1.753 RESID 16 (L): CA 54.920 54.920 55.083 -0.163 RESID 16 (L): CB 42.680 42.680 45.155 -2.475 RESID 16 (L): H 7.930 7.930 7.788 0.142 RESID 17 (I): N 120.950 120.950 127.382 -6.432 RESID 17 (I): CA 60.460 60.460 61.768 -1.308 RESID 17 (I): CB 38.880 38.880 37.665 1.215 RESID 17 (I): H 7.890 7.890 8.498 -0.608 RESID 18 (K): N 126.800 126.800 129.728 -2.928 RESID 18 (K): CA 54.060 54.060 53.824 0.236 RESID 18 (K): CB 33.020 33.020 33.766 -0.746 RESID 18 (K): H 8.290 8.290 8.361 -0.071 RESID 19 (P): CA 62.240 62.240 62.510 -0.270 RESID 19 (P): CB 32.290 32.290 31.014 1.276 RESID 20 (K): N 123.270 123.270 120.539 2.731 RESID 20 (K): CA 52.670 52.670 55.068 -2.398 RESID 20 (K): CB 41.780 41.780 34.238 7.542 RESID 20 (K): H 8.280 8.280 7.568 0.712 RESID 21 (Q): CA 61.790 61.790 54.943 6.847 RESID 21 (Q): CB 30.590 30.590 29.327 1.263 RESID 22 (I): N 122.790 122.790 124.038 -1.248 RESID 22 (I): CA 56.170 56.170 59.888 -3.718 RESID 22 (I): H 8.340 8.340 8.364 -0.024 RESID 23 (K): N 124.810 124.810 128.053 -3.243 RESID 23 (K): H 8.330 8.330 8.036 0.294 RESID 24 (P): CA 61.150 61.150 62.975 -1.825 RESID 24 (P): CB 31.220 31.220 31.020 0.200 RESID 25 (P): CA 59.110 59.110 63.112 -4.002 RESID 26 (L): N 121.710 121.710 122.602 -0.892 RESID 26 (L): CA 55.960 55.960 52.766 3.194 RESID 26 (L): CB 32.940 32.940 40.611 -7.671 RESID 26 (L): H 8.400 8.400 8.015 0.385 RESID 27 (P): CA 62.730 62.730 65.062 -2.332 RESID 27 (P): CB 32.410 32.410 31.618 0.792 RESID 28 (S): N 115.780 115.780 113.677 2.103 RESID 28 (S): CA 58.020 58.020 59.516 -1.496 RESID 28 (S): CB 64.150 64.150 63.322 0.828 RESID 28 (S): H 8.340 8.340 7.942 0.398 RESID 29 (V): N 121.980 121.980 119.461 2.519 RESID 29 (V): CA 62.160 62.160 61.438 0.722 RESID 29 (V): CB 32.930 32.930 32.987 -0.057 RESID 29 (V): H 8.120 8.120 7.505 0.615 RESID 30 (R): CA 56.100 56.100 55.831 0.268 RESID 30 (R): CB 31.130 31.130 30.558 0.572 RESID 31 (K): N 112.500 112.500 121.661 -9.161 RESID 31 (K): CA 56.860 56.860 55.391 1.469 RESID 31 (K): CB 29.500 29.500 36.283 -6.784 RESID 31 (K): H 7.820 7.820 8.044 -0.224 RESID 32 (L): N 119.340 119.340 120.802 -1.462 RESID 32 (L): CA 52.900 52.900 54.761 -1.861 RESID 32 (L): CB 38.860 38.860 42.197 -3.337 RESID 32 (L): H 8.090 8.090 8.453 -0.363 RESID 33 (T): N 114.030 114.030 117.044 -3.014 RESID 33 (T): CA 61.510 61.510 61.168 0.342 RESID 33 (T): CB 69.990 69.990 70.318 -0.328 RESID 33 (T): H 8.030 8.030 8.285 -0.255 RESID 34 (E): N 123.520 123.520 120.730 2.790 RESID 34 (E): CA 55.710 55.710 55.982 -0.272 RESID 34 (E): CB 30.860 30.860 31.315 -0.455 RESID 34 (E): H 8.360 8.360 8.544 -0.184 RESID 35 (D): CA 58.420 58.420 54.973 3.447 RESID 35 (D): CB 38.800 38.800 41.859 -3.059 RESID 36 (R): N 120.190 120.190 117.125 3.065 RESID 36 (R): CA 56.980 56.980 56.411 0.569 RESID 36 (R): CB 29.500 29.500 32.462 -2.962 RESID 36 (R): H 8.030 8.030 8.034 -0.004 N HA C CA CB H RESID 8 (L): 0.349 ----- ----- -1.741 1.417 -0.041 RESID 9 (Q): 1.705 ----- ----- -2.785 1.098 -0.368 RESID 10 (Y): ----- ----- ----- ----- -6.923 ----- RESID 11 (L): 2.971 ----- ----- -2.096 0.370 -0.063 RESID 12 (A): 2.539 ----- ----- -2.503 0.710 -0.335 RESID 13 (L): 0.984 ----- ----- -1.281 0.775 0.159 RESID 14 (A): 3.115 ----- ----- -0.194 0.292 0.352 RESID 15 (A): -0.244 ----- ----- -0.391 -0.992 0.431 RESID 16 (L): 1.753 ----- ----- -0.163 -2.475 0.142 RESID 17 (I): -6.432 ----- ----- -1.308 1.215 -0.608 RESID 18 (K): -2.928 ----- ----- 0.236 -0.746 -0.071 RESID 19 (P): ----- ----- ----- -0.270 1.276 ----- RESID 20 (K): 2.731 ----- ----- -2.398 7.542 0.712 RESID 21 (Q): ----- ----- ----- 6.847 1.263 ----- RESID 22 (I): -1.248 ----- ----- -3.718 ----- -0.024 RESID 23 (K): -3.243 ----- ----- ----- ----- 0.294 RESID 24 (P): ----- ----- ----- -1.825 0.200 ----- RESID 25 (P): ----- ----- ----- -4.002 ----- ----- RESID 26 (L): -0.892 ----- ----- 3.194 -7.671 0.385 RESID 27 (P): ----- ----- ----- -2.332 0.792 ----- RESID 28 (S): 2.103 ----- ----- -1.496 0.828 0.398 RESID 29 (V): 2.519 ----- ----- 0.722 -0.057 0.615 RESID 30 (R): ----- ----- ----- 0.268 0.572 ----- RESID 31 (K): -9.161 ----- ----- 1.469 -6.784 -0.224 RESID 32 (L): -1.462 ----- ----- -1.861 -3.337 -0.363 RESID 33 (T): -3.014 ----- ----- 0.342 -0.328 -0.255 RESID 34 (E): 2.790 ----- ----- -0.272 -0.455 -0.184 RESID 35 (D): ----- ----- ----- 3.447 -3.059 ----- RESID 36 (R): 3.065 ----- ----- 0.569 -2.962 -0.004 DATA CS_STAT_INFO N RMS: 3.223 ppm Count: 22 Average Difference: 0.171 +/- 3.295 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.334 ppm Count: 28 Average Difference: 0.565 +/- 2.307 ppm DATA CS_STAT_INFO CB RMS: 3.099 ppm Count: 27 Average Difference: 0.600 +/- 3.098 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 22 Average Difference: -0.042 +/- 0.345 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.663 -1.953 RESID 7 (S): CA 58.270 58.270 60.577 -2.307 RESID 7 (S): CB 64.320 64.320 63.131 1.189 RESID 7 (S): H 8.190 8.190 8.191 -0.001 RESID 8 (L): N 122.870 122.870 122.384 0.486 RESID 8 (L): CA 55.340 55.340 57.211 -1.871 RESID 8 (L): CB 42.650 42.650 41.267 1.383 RESID 8 (L): H 8.030 8.030 8.087 -0.057 RESID 9 (Q): N 120.070 120.070 117.463 2.607 RESID 9 (Q): CA 56.390 56.390 59.124 -2.734 RESID 9 (Q): CB 29.400 29.400 28.356 1.044 RESID 9 (Q): H 8.270 8.270 8.689 -0.419 RESID 10 (Y): CB 33.060 33.060 39.867 -6.807 RESID 11 (L): N 123.240 123.240 120.400 2.840 RESID 11 (L): CA 55.550 55.550 57.813 -2.263 RESID 11 (L): CB 42.190 42.190 41.758 0.432 RESID 11 (L): H 8.290 8.290 8.593 -0.303 RESID 12 (A): N 123.710 123.710 120.662 3.048 RESID 12 (A): CA 52.610 52.610 54.896 -2.286 RESID 12 (A): CB 19.000 19.000 18.389 0.612 RESID 12 (A): H 8.040 8.040 8.156 -0.116 RESID 13 (L): N 120.350 120.350 119.850 0.500 RESID 13 (L): CA 55.470 55.470 56.958 -1.488 RESID 13 (L): CB 42.440 42.440 41.736 0.704 RESID 13 (L): H 7.950 7.950 7.545 0.405 RESID 14 (A): N 123.150 123.150 120.049 3.101 RESID 14 (A): CA 52.730 52.730 53.389 -0.659 RESID 14 (A): CB 19.030 19.030 18.660 0.370 RESID 14 (A): H 8.080 8.080 7.662 0.418 RESID 15 (A): N 120.980 120.980 120.006 0.974 RESID 15 (A): CA 52.310 52.310 52.952 -0.642 RESID 15 (A): CB 19.290 19.290 19.784 -0.494 RESID 15 (A): H 7.910 7.910 7.191 0.719 RESID 16 (L): N 119.930 119.930 118.310 1.620 RESID 16 (L): CA 54.920 54.920 55.648 -0.729 RESID 16 (L): CB 42.680 42.680 44.487 -1.807 RESID 16 (L): H 7.930 7.930 7.470 0.460 RESID 17 (I): N 120.950 120.950 125.299 -4.349 RESID 17 (I): CA 60.460 60.460 61.692 -1.232 RESID 17 (I): CB 38.880 38.880 37.340 1.540 RESID 17 (I): H 7.890 7.890 8.183 -0.293 RESID 18 (K): N 126.800 126.800 129.781 -2.981 RESID 18 (K): CA 54.060 54.060 53.771 0.289 RESID 18 (K): CB 33.020 33.020 33.415 -0.395 RESID 18 (K): H 8.290 8.290 8.202 0.088 RESID 19 (P): CA 62.240 62.240 62.533 -0.293 RESID 19 (P): CB 32.290 32.290 30.936 1.354 RESID 20 (K): N 123.270 123.270 120.485 2.785 RESID 20 (K): CA 52.670 52.670 55.064 -2.394 RESID 20 (K): CB 41.780 41.780 34.858 6.922 RESID 20 (K): H 8.280 8.280 7.571 0.709 RESID 21 (Q): CA 61.790 61.790 54.962 6.828 RESID 21 (Q): CB 30.590 30.590 29.451 1.139 RESID 22 (I): N 122.790 122.790 122.796 -0.006 RESID 22 (I): CA 56.170 56.170 59.644 -3.474 RESID 22 (I): H 8.340 8.340 8.290 0.050 RESID 23 (K): N 124.810 124.810 128.012 -3.202 RESID 23 (K): H 8.330 8.330 8.590 -0.260 RESID 24 (P): CA 61.150 61.150 63.017 -1.867 RESID 24 (P): CB 31.220 31.220 30.718 0.502 RESID 25 (P): CA 59.110 59.110 63.410 -4.300 RESID 26 (L): N 121.710 121.710 123.366 -1.656 RESID 26 (L): CA 55.960 55.960 53.122 2.838 RESID 26 (L): CB 32.940 32.940 41.166 -8.226 RESID 26 (L): H 8.400 8.400 8.323 0.077 RESID 27 (P): CA 62.730 62.730 65.090 -2.360 RESID 27 (P): CB 32.410 32.410 31.591 0.819 RESID 28 (S): N 115.780 115.780 112.127 3.653 RESID 28 (S): CA 58.020 58.020 59.517 -1.497 RESID 28 (S): CB 64.150 64.150 63.458 0.692 RESID 28 (S): H 8.340 8.340 8.181 0.159 RESID 29 (V): N 121.980 121.980 116.347 5.633 RESID 29 (V): CA 62.160 62.160 60.915 1.245 RESID 29 (V): CB 32.930 32.930 33.234 -0.304 RESID 29 (V): H 8.120 8.120 7.424 0.696 RESID 30 (R): CA 56.100 56.100 55.749 0.351 RESID 30 (R): CB 31.130 31.130 30.517 0.613 RESID 31 (K): N 112.500 112.500 121.690 -9.190 RESID 31 (K): CA 56.860 56.860 55.428 1.432 RESID 31 (K): CB 29.500 29.500 36.238 -6.738 RESID 31 (K): H 7.820 7.820 8.049 -0.229 RESID 32 (L): N 119.340 119.340 119.965 -0.625 RESID 32 (L): CA 52.900 52.900 54.504 -1.604 RESID 32 (L): CB 38.860 38.860 42.514 -3.654 RESID 32 (L): H 8.090 8.090 8.404 -0.314 RESID 33 (T): N 114.030 114.030 115.693 -1.663 RESID 33 (T): CA 61.510 61.510 61.713 -0.203 RESID 33 (T): CB 69.990 69.990 69.880 0.110 RESID 33 (T): H 8.030 8.030 8.433 -0.403 RESID 34 (E): N 123.520 123.520 124.041 -0.521 RESID 34 (E): CA 55.710 55.710 56.345 -0.635 RESID 34 (E): CB 30.860 30.860 30.661 0.199 RESID 34 (E): H 8.360 8.360 8.608 -0.248 RESID 35 (D): CA 58.420 58.420 55.019 3.401 RESID 35 (D): CB 38.800 38.800 41.762 -2.962 RESID 36 (R): N 120.190 120.190 117.414 2.776 RESID 36 (R): CA 56.980 56.980 56.505 0.475 RESID 36 (R): CB 29.500 29.500 32.202 -2.702 RESID 36 (R): H 8.030 8.030 8.002 0.028 N HA C CA CB H RESID 8 (L): 0.486 ----- ----- -1.871 1.383 -0.057 RESID 9 (Q): 2.607 ----- ----- -2.734 1.044 -0.419 RESID 10 (Y): ----- ----- ----- ----- -6.807 ----- RESID 11 (L): 2.840 ----- ----- -2.263 0.432 -0.303 RESID 12 (A): 3.048 ----- ----- -2.286 0.612 -0.116 RESID 13 (L): 0.500 ----- ----- -1.488 0.704 0.405 RESID 14 (A): 3.101 ----- ----- -0.659 0.370 0.418 RESID 15 (A): 0.974 ----- ----- -0.642 -0.494 0.719 RESID 16 (L): 1.620 ----- ----- -0.729 -1.807 0.460 RESID 17 (I): -4.349 ----- ----- -1.232 1.540 -0.293 RESID 18 (K): -2.981 ----- ----- 0.289 -0.395 0.088 RESID 19 (P): ----- ----- ----- -0.293 1.354 ----- RESID 20 (K): 2.785 ----- ----- -2.394 6.922 0.709 RESID 21 (Q): ----- ----- ----- 6.828 1.139 ----- RESID 22 (I): -0.006 ----- ----- -3.474 ----- 0.050 RESID 23 (K): -3.202 ----- ----- ----- ----- -0.260 RESID 24 (P): ----- ----- ----- -1.867 0.502 ----- RESID 25 (P): ----- ----- ----- -4.300 ----- ----- RESID 26 (L): -1.656 ----- ----- 2.838 -8.226 0.077 RESID 27 (P): ----- ----- ----- -2.360 0.819 ----- RESID 28 (S): 3.653 ----- ----- -1.497 0.692 0.159 RESID 29 (V): 5.633 ----- ----- 1.245 -0.304 0.696 RESID 30 (R): ----- ----- ----- 0.351 0.613 ----- RESID 31 (K): -9.190 ----- ----- 1.432 -6.738 -0.229 RESID 32 (L): -0.625 ----- ----- -1.604 -3.654 -0.314 RESID 33 (T): -1.663 ----- ----- -0.203 0.110 -0.403 RESID 34 (E): -0.521 ----- ----- -0.635 0.199 -0.248 RESID 35 (D): ----- ----- ----- 3.401 -2.962 ----- RESID 36 (R): 2.776 ----- ----- 0.475 -2.702 0.028 DATA CS_STAT_INFO N RMS: 3.239 ppm Count: 22 Average Difference: -0.176 +/- 3.311 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.335 ppm Count: 28 Average Difference: 0.642 +/- 2.287 ppm DATA CS_STAT_INFO CB RMS: 3.064 ppm Count: 27 Average Difference: 0.536 +/- 3.074 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 22 Average Difference: -0.053 +/- 0.368 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.526 -1.816 RESID 7 (S): CA 58.270 58.270 60.665 -2.395 RESID 7 (S): CB 64.320 64.320 63.066 1.254 RESID 7 (S): H 8.190 8.190 8.216 -0.026 RESID 8 (L): N 122.870 122.870 122.342 0.528 RESID 8 (L): CA 55.340 55.340 57.232 -1.892 RESID 8 (L): CB 42.650 42.650 41.229 1.421 RESID 8 (L): H 8.030 8.030 8.072 -0.042 RESID 9 (Q): N 120.070 120.070 118.128 1.942 RESID 9 (Q): CA 56.390 56.390 59.077 -2.687 RESID 9 (Q): CB 29.400 29.400 28.314 1.085 RESID 9 (Q): H 8.270 8.270 8.643 -0.373 RESID 10 (Y): CB 33.060 33.060 40.027 -6.967 RESID 11 (L): N 123.240 123.240 120.622 2.618 RESID 11 (L): CA 55.550 55.550 57.731 -2.181 RESID 11 (L): CB 42.190 42.190 41.620 0.570 RESID 11 (L): H 8.290 8.290 8.568 -0.278 RESID 12 (A): N 123.710 123.710 121.287 2.423 RESID 12 (A): CA 52.610 52.610 55.144 -2.534 RESID 12 (A): CB 19.000 19.000 18.185 0.815 RESID 12 (A): H 8.040 8.040 8.159 -0.119 RESID 13 (L): N 120.350 120.350 119.678 0.672 RESID 13 (L): CA 55.470 55.470 56.787 -1.317 RESID 13 (L): CB 42.440 42.440 41.638 0.802 RESID 13 (L): H 7.950 7.950 7.600 0.350 RESID 14 (A): N 123.150 123.150 120.315 2.835 RESID 14 (A): CA 52.730 52.730 53.644 -0.914 RESID 14 (A): CB 19.030 19.030 18.470 0.560 RESID 14 (A): H 8.080 8.080 7.768 0.312 RESID 15 (A): N 120.980 120.980 120.785 0.195 RESID 15 (A): CA 52.310 52.310 53.279 -0.969 RESID 15 (A): CB 19.290 19.290 20.010 -0.720 RESID 15 (A): H 7.910 7.910 7.342 0.568 RESID 16 (L): N 119.930 119.930 119.815 0.115 RESID 16 (L): CA 54.920 54.920 55.148 -0.228 RESID 16 (L): CB 42.680 42.680 44.654 -1.974 RESID 16 (L): H 7.930 7.930 7.906 0.024 RESID 17 (I): N 120.950 120.950 126.209 -5.259 RESID 17 (I): CA 60.460 60.460 61.869 -1.409 RESID 17 (I): CB 38.880 38.880 37.509 1.371 RESID 17 (I): H 7.890 7.890 8.293 -0.403 RESID 18 (K): N 126.800 126.800 130.348 -3.548 RESID 18 (K): CA 54.060 54.060 53.410 0.650 RESID 18 (K): CB 33.020 33.020 33.407 -0.387 RESID 18 (K): H 8.290 8.290 8.327 -0.037 RESID 19 (P): CA 62.240 62.240 62.605 -0.365 RESID 19 (P): CB 32.290 32.290 31.453 0.837 RESID 20 (K): N 123.270 123.270 121.948 1.322 RESID 20 (K): CA 52.670 52.670 54.959 -2.288 RESID 20 (K): CB 41.780 41.780 35.202 6.578 RESID 20 (K): H 8.280 8.280 8.031 0.249 RESID 21 (Q): CA 61.790 61.790 54.875 6.915 RESID 21 (Q): CB 30.590 30.590 30.111 0.479 RESID 22 (I): N 122.790 122.790 120.614 2.176 RESID 22 (I): CA 56.170 56.170 59.022 -2.852 RESID 22 (I): H 8.340 8.340 7.860 0.480 RESID 23 (K): N 124.810 124.810 120.735 4.075 RESID 23 (K): H 8.330 8.330 8.241 0.089 RESID 24 (P): CA 61.150 61.150 62.642 -1.492 RESID 24 (P): CB 31.220 31.220 31.078 0.142 RESID 25 (P): CA 59.110 59.110 63.153 -4.043 RESID 26 (L): N 121.710 121.710 125.212 -3.502 RESID 26 (L): CA 55.960 55.960 53.058 2.902 RESID 26 (L): CB 32.940 32.940 41.578 -8.639 RESID 26 (L): H 8.400 8.400 8.391 0.009 RESID 27 (P): CA 62.730 62.730 64.987 -2.257 RESID 27 (P): CB 32.410 32.410 31.483 0.927 RESID 28 (S): N 115.780 115.780 113.306 2.474 RESID 28 (S): CA 58.020 58.020 59.434 -1.414 RESID 28 (S): CB 64.150 64.150 63.345 0.805 RESID 28 (S): H 8.340 8.340 8.459 -0.119 RESID 29 (V): N 121.980 121.980 121.712 0.268 RESID 29 (V): CA 62.160 62.160 61.547 0.613 RESID 29 (V): CB 32.930 32.930 33.247 -0.317 RESID 29 (V): H 8.120 8.120 7.449 0.671 RESID 30 (R): CA 56.100 56.100 55.799 0.301 RESID 30 (R): CB 31.130 31.130 30.501 0.629 RESID 31 (K): N 112.500 112.500 121.539 -9.039 RESID 31 (K): CA 56.860 56.860 55.488 1.372 RESID 31 (K): CB 29.500 29.500 36.118 -6.618 RESID 31 (K): H 7.820 7.820 8.026 -0.206 RESID 32 (L): N 119.340 119.340 120.819 -1.479 RESID 32 (L): CA 52.900 52.900 54.656 -1.756 RESID 32 (L): CB 38.860 38.860 42.270 -3.410 RESID 32 (L): H 8.090 8.090 8.437 -0.347 RESID 33 (T): N 114.030 114.030 114.160 -0.130 RESID 33 (T): CA 61.510 61.510 60.764 0.746 RESID 33 (T): CB 69.990 69.990 70.190 -0.200 RESID 33 (T): H 8.030 8.030 8.034 -0.004 RESID 34 (E): N 123.520 123.520 120.025 3.495 RESID 34 (E): CA 55.710 55.710 55.389 0.321 RESID 34 (E): CB 30.860 30.860 31.643 -0.783 RESID 34 (E): H 8.360 8.360 8.283 0.077 RESID 35 (D): CA 58.420 58.420 55.096 3.324 RESID 35 (D): CB 38.800 38.800 42.644 -3.844 RESID 36 (R): N 120.190 120.190 117.566 2.624 RESID 36 (R): CA 56.980 56.980 56.849 0.131 RESID 36 (R): CB 29.500 29.500 33.213 -3.713 RESID 36 (R): H 8.030 8.030 7.879 0.151 N HA C CA CB H RESID 8 (L): 0.528 ----- ----- -1.892 1.421 -0.042 RESID 9 (Q): 1.942 ----- ----- -2.687 1.085 -0.373 RESID 10 (Y): ----- ----- ----- ----- -6.967 ----- RESID 11 (L): 2.618 ----- ----- -2.181 0.570 -0.278 RESID 12 (A): 2.423 ----- ----- -2.534 0.815 -0.119 RESID 13 (L): 0.672 ----- ----- -1.317 0.802 0.350 RESID 14 (A): 2.835 ----- ----- -0.914 0.560 0.312 RESID 15 (A): 0.195 ----- ----- -0.969 -0.720 0.568 RESID 16 (L): 0.115 ----- ----- -0.228 -1.974 0.024 RESID 17 (I): -5.259 ----- ----- -1.409 1.371 -0.403 RESID 18 (K): -3.548 ----- ----- 0.650 -0.387 -0.037 RESID 19 (P): ----- ----- ----- -0.365 0.837 ----- RESID 20 (K): 1.322 ----- ----- -2.288 6.578 0.249 RESID 21 (Q): ----- ----- ----- 6.915 0.479 ----- RESID 22 (I): 2.176 ----- ----- -2.852 ----- 0.480 RESID 23 (K): 4.075 ----- ----- ----- ----- 0.089 RESID 24 (P): ----- ----- ----- -1.492 0.142 ----- RESID 25 (P): ----- ----- ----- -4.043 ----- ----- RESID 26 (L): -3.502 ----- ----- 2.902 -8.639 0.009 RESID 27 (P): ----- ----- ----- -2.257 0.927 ----- RESID 28 (S): 2.474 ----- ----- -1.414 0.805 -0.119 RESID 29 (V): 0.268 ----- ----- 0.613 -0.317 0.671 RESID 30 (R): ----- ----- ----- 0.301 0.629 ----- RESID 31 (K): -9.039 ----- ----- 1.372 -6.618 -0.206 RESID 32 (L): -1.479 ----- ----- -1.756 -3.410 -0.347 RESID 33 (T): -0.130 ----- ----- 0.746 -0.200 -0.004 RESID 34 (E): 3.495 ----- ----- 0.321 -0.783 0.077 RESID 35 (D): ----- ----- ----- 3.324 -3.844 ----- RESID 36 (R): 2.624 ----- ----- 0.131 -3.713 0.151 DATA CS_STAT_INFO N RMS: 3.115 ppm Count: 22 Average Difference: -0.136 +/- 3.185 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.285 ppm Count: 28 Average Difference: 0.561 +/- 2.256 ppm DATA CS_STAT_INFO CB RMS: 3.146 ppm Count: 27 Average Difference: 0.715 +/- 3.122 ppm DATA CS_STAT_INFO HN RMS: 0.294 ppm Count: 22 Average Difference: -0.047 +/- 0.297 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.621 -1.911 RESID 7 (S): CA 58.270 58.270 60.735 -2.465 RESID 7 (S): CB 64.320 64.320 63.003 1.317 RESID 7 (S): H 8.190 8.190 8.203 -0.013 RESID 8 (L): N 122.870 122.870 121.290 1.580 RESID 8 (L): CA 55.340 55.340 57.529 -2.189 RESID 8 (L): CB 42.650 42.650 41.375 1.275 RESID 8 (L): H 8.030 8.030 8.284 -0.254 RESID 9 (Q): N 120.070 120.070 117.753 2.317 RESID 9 (Q): CA 56.390 56.390 58.661 -2.271 RESID 9 (Q): CB 29.400 29.400 28.430 0.970 RESID 9 (Q): H 8.270 8.270 8.365 -0.095 RESID 10 (Y): CB 33.060 33.060 40.126 -7.066 RESID 11 (L): N 123.240 123.240 120.079 3.161 RESID 11 (L): CA 55.550 55.550 57.637 -2.087 RESID 11 (L): CB 42.190 42.190 41.841 0.349 RESID 11 (L): H 8.290 8.290 8.571 -0.281 RESID 12 (A): N 123.710 123.710 121.018 2.692 RESID 12 (A): CA 52.610 52.610 55.107 -2.497 RESID 12 (A): CB 19.000 19.000 18.414 0.586 RESID 12 (A): H 8.040 8.040 8.119 -0.079 RESID 13 (L): N 120.350 120.350 119.205 1.145 RESID 13 (L): CA 55.470 55.470 56.445 -0.975 RESID 13 (L): CB 42.440 42.440 41.596 0.844 RESID 13 (L): H 7.950 7.950 7.841 0.109 RESID 14 (A): N 123.150 123.150 120.133 3.017 RESID 14 (A): CA 52.730 52.730 53.045 -0.315 RESID 14 (A): CB 19.030 19.030 18.649 0.381 RESID 14 (A): H 8.080 8.080 7.690 0.390 RESID 15 (A): N 120.980 120.980 120.703 0.277 RESID 15 (A): CA 52.310 52.310 52.620 -0.310 RESID 15 (A): CB 19.290 19.290 20.595 -1.305 RESID 15 (A): H 7.910 7.910 7.367 0.543 RESID 16 (L): N 119.930 119.930 120.097 -0.167 RESID 16 (L): CA 54.920 54.920 54.888 0.032 RESID 16 (L): CB 42.680 42.680 45.679 -2.999 RESID 16 (L): H 7.930 7.930 8.057 -0.127 RESID 17 (I): N 120.950 120.950 124.467 -3.517 RESID 17 (I): CA 60.460 60.460 61.207 -0.747 RESID 17 (I): CB 38.880 38.880 37.805 1.075 RESID 17 (I): H 7.890 7.890 8.321 -0.431 RESID 18 (K): N 126.800 126.800 130.230 -3.430 RESID 18 (K): CA 54.060 54.060 54.117 -0.057 RESID 18 (K): CB 33.020 33.020 33.724 -0.704 RESID 18 (K): H 8.290 8.290 8.545 -0.255 RESID 19 (P): CA 62.240 62.240 62.654 -0.414 RESID 19 (P): CB 32.290 32.290 31.513 0.777 RESID 20 (K): N 123.270 123.270 120.574 2.696 RESID 20 (K): CA 52.670 52.670 55.344 -2.674 RESID 20 (K): CB 41.780 41.780 33.674 8.106 RESID 20 (K): H 8.280 8.280 7.532 0.748 RESID 21 (Q): CA 61.790 61.790 54.709 7.082 RESID 21 (Q): CB 30.590 30.590 29.358 1.232 RESID 22 (I): N 122.790 122.790 122.667 0.123 RESID 22 (I): CA 56.170 56.170 59.935 -3.765 RESID 22 (I): H 8.340 8.340 8.314 0.026 RESID 23 (K): N 124.810 124.810 129.214 -4.404 RESID 23 (K): H 8.330 8.330 8.400 -0.070 RESID 24 (P): CA 61.150 61.150 62.987 -1.837 RESID 24 (P): CB 31.220 31.220 30.960 0.260 RESID 25 (P): CA 59.110 59.110 63.329 -4.219 RESID 26 (L): N 121.710 121.710 121.734 -0.024 RESID 26 (L): CA 55.960 55.960 52.495 3.465 RESID 26 (L): CB 32.940 32.940 40.703 -7.763 RESID 26 (L): H 8.400 8.400 8.375 0.025 RESID 27 (P): CA 62.730 62.730 65.025 -2.295 RESID 27 (P): CB 32.410 32.410 31.516 0.894 RESID 28 (S): N 115.780 115.780 114.068 1.712 RESID 28 (S): CA 58.020 58.020 60.157 -2.137 RESID 28 (S): CB 64.150 64.150 63.430 0.720 RESID 28 (S): H 8.340 8.340 8.452 -0.112 RESID 29 (V): N 121.980 121.980 121.000 0.980 RESID 29 (V): CA 62.160 62.160 62.226 -0.066 RESID 29 (V): CB 32.930 32.930 33.639 -0.709 RESID 29 (V): H 8.120 8.120 7.571 0.549 RESID 30 (R): CA 56.100 56.100 55.865 0.235 RESID 30 (R): CB 31.130 31.130 30.382 0.748 RESID 31 (K): N 112.500 112.500 121.412 -8.912 RESID 31 (K): CA 56.860 56.860 55.485 1.375 RESID 31 (K): CB 29.500 29.500 36.094 -6.594 RESID 31 (K): H 7.820 7.820 8.045 -0.225 RESID 32 (L): N 119.340 119.340 119.951 -0.611 RESID 32 (L): CA 52.900 52.900 54.858 -1.958 RESID 32 (L): CB 38.860 38.860 42.199 -3.339 RESID 32 (L): H 8.090 8.090 8.432 -0.342 RESID 33 (T): N 114.030 114.030 116.188 -2.158 RESID 33 (T): CA 61.510 61.510 60.892 0.618 RESID 33 (T): CB 69.990 69.990 70.882 -0.892 RESID 33 (T): H 8.030 8.030 8.541 -0.511 RESID 34 (E): N 123.520 123.520 120.839 2.681 RESID 34 (E): CA 55.710 55.710 55.831 -0.121 RESID 34 (E): CB 30.860 30.860 31.290 -0.430 RESID 34 (E): H 8.360 8.360 8.599 -0.239 RESID 35 (D): CA 58.420 58.420 54.976 3.444 RESID 35 (D): CB 38.800 38.800 42.098 -3.298 RESID 36 (R): N 120.190 120.190 116.926 3.264 RESID 36 (R): CA 56.980 56.980 56.527 0.453 RESID 36 (R): CB 29.500 29.500 32.241 -2.741 RESID 36 (R): H 8.030 8.030 7.979 0.051 N HA C CA CB H RESID 8 (L): 1.580 ----- ----- -2.189 1.275 -0.254 RESID 9 (Q): 2.317 ----- ----- -2.271 0.970 -0.095 RESID 10 (Y): ----- ----- ----- ----- -7.066 ----- RESID 11 (L): 3.161 ----- ----- -2.087 0.349 -0.281 RESID 12 (A): 2.692 ----- ----- -2.497 0.586 -0.079 RESID 13 (L): 1.145 ----- ----- -0.975 0.844 0.109 RESID 14 (A): 3.017 ----- ----- -0.315 0.381 0.390 RESID 15 (A): 0.277 ----- ----- -0.310 -1.305 0.543 RESID 16 (L): -0.167 ----- ----- 0.032 -2.999 -0.127 RESID 17 (I): -3.517 ----- ----- -0.747 1.075 -0.431 RESID 18 (K): -3.430 ----- ----- -0.057 -0.704 -0.255 RESID 19 (P): ----- ----- ----- -0.414 0.777 ----- RESID 20 (K): 2.696 ----- ----- -2.674 8.106 0.748 RESID 21 (Q): ----- ----- ----- 7.082 1.232 ----- RESID 22 (I): 0.123 ----- ----- -3.765 ----- 0.026 RESID 23 (K): -4.404 ----- ----- ----- ----- -0.070 RESID 24 (P): ----- ----- ----- -1.837 0.260 ----- RESID 25 (P): ----- ----- ----- -4.219 ----- ----- RESID 26 (L): -0.024 ----- ----- 3.465 -7.763 0.025 RESID 27 (P): ----- ----- ----- -2.295 0.894 ----- RESID 28 (S): 1.712 ----- ----- -2.137 0.720 -0.112 RESID 29 (V): 0.980 ----- ----- -0.066 -0.709 0.549 RESID 30 (R): ----- ----- ----- 0.235 0.748 ----- RESID 31 (K): -8.912 ----- ----- 1.375 -6.594 -0.225 RESID 32 (L): -0.611 ----- ----- -1.958 -3.339 -0.342 RESID 33 (T): -2.158 ----- ----- 0.618 -0.892 -0.511 RESID 34 (E): 2.681 ----- ----- -0.121 -0.430 -0.239 RESID 35 (D): ----- ----- ----- 3.444 -3.298 ----- RESID 36 (R): 3.264 ----- ----- 0.453 -2.741 0.051 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 22 Average Difference: -0.023 +/- 3.057 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.400 ppm Count: 28 Average Difference: 0.596 +/- 2.367 ppm DATA CS_STAT_INFO CB RMS: 3.176 ppm Count: 27 Average Difference: 0.678 +/- 3.162 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 22 Average Difference: 0.027 +/- 0.326 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 118.303 -2.593 RESID 7 (S): CA 58.270 58.270 60.836 -2.566 RESID 7 (S): CB 64.320 64.320 62.981 1.339 RESID 7 (S): H 8.190 8.190 8.229 -0.039 RESID 8 (L): N 122.870 122.870 121.024 1.846 RESID 8 (L): CA 55.340 55.340 57.419 -2.079 RESID 8 (L): CB 42.650 42.650 41.412 1.238 RESID 8 (L): H 8.030 8.030 8.268 -0.238 RESID 9 (Q): N 120.070 120.070 118.445 1.625 RESID 9 (Q): CA 56.390 56.390 58.980 -2.590 RESID 9 (Q): CB 29.400 29.400 28.388 1.012 RESID 9 (Q): H 8.270 8.270 8.008 0.262 RESID 10 (Y): CB 33.060 33.060 38.783 -5.723 RESID 11 (L): N 123.240 123.240 118.723 4.517 RESID 11 (L): CA 55.550 55.550 57.329 -1.779 RESID 11 (L): CB 42.190 42.190 41.655 0.535 RESID 11 (L): H 8.290 8.290 8.204 0.086 RESID 12 (A): N 123.710 123.710 121.004 2.706 RESID 12 (A): CA 52.610 52.610 54.909 -2.299 RESID 12 (A): CB 19.000 19.000 18.786 0.214 RESID 12 (A): H 8.040 8.040 7.990 0.050 RESID 13 (L): N 120.350 120.350 119.225 1.125 RESID 13 (L): CA 55.470 55.470 56.573 -1.103 RESID 13 (L): CB 42.440 42.440 41.713 0.727 RESID 13 (L): H 7.950 7.950 7.574 0.376 RESID 14 (A): N 123.150 123.150 119.463 3.687 RESID 14 (A): CA 52.730 52.730 52.559 0.170 RESID 14 (A): CB 19.030 19.030 18.605 0.425 RESID 14 (A): H 8.080 8.080 7.609 0.471 RESID 15 (A): N 120.980 120.980 121.490 -0.510 RESID 15 (A): CA 52.310 52.310 52.459 -0.149 RESID 15 (A): CB 19.290 19.290 20.991 -1.701 RESID 15 (A): H 7.910 7.910 7.623 0.287 RESID 16 (L): N 119.930 119.930 119.220 0.710 RESID 16 (L): CA 54.920 54.920 55.166 -0.247 RESID 16 (L): CB 42.680 42.680 45.007 -2.327 RESID 16 (L): H 7.930 7.930 8.116 -0.186 RESID 17 (I): N 120.950 120.950 127.467 -6.517 RESID 17 (I): CA 60.460 60.460 61.423 -0.963 RESID 17 (I): CB 38.880 38.880 37.430 1.450 RESID 17 (I): H 7.890 7.890 8.546 -0.656 RESID 18 (K): N 126.800 126.800 129.622 -2.822 RESID 18 (K): CA 54.060 54.060 54.512 -0.452 RESID 18 (K): CB 33.020 33.020 33.379 -0.359 RESID 18 (K): H 8.290 8.290 8.114 0.176 RESID 19 (P): CA 62.240 62.240 62.654 -0.414 RESID 19 (P): CB 32.290 32.290 32.285 0.005 RESID 20 (K): N 123.270 123.270 120.131 3.139 RESID 20 (K): CA 52.670 52.670 55.534 -2.864 RESID 20 (K): CB 41.780 41.780 33.314 8.466 RESID 20 (K): H 8.280 8.280 7.807 0.473 RESID 21 (Q): CA 61.790 61.790 54.701 7.089 RESID 21 (Q): CB 30.590 30.590 29.801 0.789 RESID 22 (I): N 122.790 122.790 121.234 1.556 RESID 22 (I): CA 56.170 56.170 59.213 -3.043 RESID 22 (I): H 8.340 8.340 8.301 0.039 RESID 23 (K): N 124.810 124.810 123.020 1.790 RESID 23 (K): H 8.330 8.330 8.236 0.094 RESID 24 (P): CA 61.150 61.150 62.635 -1.485 RESID 24 (P): CB 31.220 31.220 30.960 0.260 RESID 25 (P): CA 59.110 59.110 63.102 -3.992 RESID 26 (L): N 121.710 121.710 122.000 -0.290 RESID 26 (L): CA 55.960 55.960 52.535 3.425 RESID 26 (L): CB 32.940 32.940 40.762 -7.822 RESID 26 (L): H 8.400 8.400 8.149 0.251 RESID 27 (P): CA 62.730 62.730 64.973 -2.243 RESID 27 (P): CB 32.410 32.410 31.055 1.355 RESID 28 (S): N 115.780 115.780 112.322 3.458 RESID 28 (S): CA 58.020 58.020 59.819 -1.799 RESID 28 (S): CB 64.150 64.150 63.497 0.653 RESID 28 (S): H 8.340 8.340 8.192 0.148 RESID 29 (V): N 121.980 121.980 121.671 0.309 RESID 29 (V): CA 62.160 62.160 61.650 0.510 RESID 29 (V): CB 32.930 32.930 33.319 -0.389 RESID 29 (V): H 8.120 8.120 7.508 0.612 RESID 30 (R): CA 56.100 56.100 55.805 0.295 RESID 30 (R): CB 31.130 31.130 30.558 0.572 RESID 31 (K): N 112.500 112.500 121.497 -8.997 RESID 31 (K): CA 56.860 56.860 55.389 1.471 RESID 31 (K): CB 29.500 29.500 36.231 -6.731 RESID 31 (K): H 7.820 7.820 8.035 -0.215 RESID 32 (L): N 119.340 119.340 118.733 0.607 RESID 32 (L): CA 52.900 52.900 54.653 -1.753 RESID 32 (L): CB 38.860 38.860 42.409 -3.549 RESID 32 (L): H 8.090 8.090 8.242 -0.152 RESID 33 (T): N 114.030 114.030 114.369 -0.339 RESID 33 (T): CA 61.510 61.510 61.190 0.320 RESID 33 (T): CB 69.990 69.990 69.777 0.213 RESID 33 (T): H 8.030 8.030 8.204 -0.174 RESID 34 (E): N 123.520 123.520 120.699 2.821 RESID 34 (E): CA 55.710 55.710 55.260 0.451 RESID 34 (E): CB 30.860 30.860 31.140 -0.280 RESID 34 (E): H 8.360 8.360 8.474 -0.114 RESID 35 (D): CA 58.420 58.420 54.917 3.502 RESID 35 (D): CB 38.800 38.800 42.568 -3.768 RESID 36 (R): N 120.190 120.190 117.636 2.554 RESID 36 (R): CA 56.980 56.980 56.828 0.152 RESID 36 (R): CB 29.500 29.500 33.073 -3.573 RESID 36 (R): H 8.030 8.030 7.910 0.120 N HA C CA CB H RESID 8 (L): 1.846 ----- ----- -2.079 1.238 -0.238 RESID 9 (Q): 1.625 ----- ----- -2.590 1.012 0.262 RESID 10 (Y): ----- ----- ----- ----- -5.723 ----- RESID 11 (L): 4.517 ----- ----- -1.779 0.535 0.086 RESID 12 (A): 2.706 ----- ----- -2.299 0.214 0.050 RESID 13 (L): 1.125 ----- ----- -1.103 0.727 0.376 RESID 14 (A): 3.687 ----- ----- 0.170 0.425 0.471 RESID 15 (A): -0.510 ----- ----- -0.149 -1.701 0.287 RESID 16 (L): 0.710 ----- ----- -0.247 -2.327 -0.186 RESID 17 (I): -6.517 ----- ----- -0.963 1.450 -0.656 RESID 18 (K): -2.822 ----- ----- -0.452 -0.359 0.176 RESID 19 (P): ----- ----- ----- -0.414 0.005 ----- RESID 20 (K): 3.139 ----- ----- -2.864 8.466 0.473 RESID 21 (Q): ----- ----- ----- 7.089 0.789 ----- RESID 22 (I): 1.556 ----- ----- -3.043 ----- 0.039 RESID 23 (K): 1.790 ----- ----- ----- ----- 0.094 RESID 24 (P): ----- ----- ----- -1.485 0.260 ----- RESID 25 (P): ----- ----- ----- -3.992 ----- ----- RESID 26 (L): -0.290 ----- ----- 3.425 -7.822 0.251 RESID 27 (P): ----- ----- ----- -2.243 1.355 ----- RESID 28 (S): 3.458 ----- ----- -1.799 0.653 0.148 RESID 29 (V): 0.309 ----- ----- 0.510 -0.389 0.612 RESID 30 (R): ----- ----- ----- 0.295 0.572 ----- RESID 31 (K): -8.997 ----- ----- 1.471 -6.731 -0.215 RESID 32 (L): 0.607 ----- ----- -1.753 -3.549 -0.152 RESID 33 (T): -0.339 ----- ----- 0.320 0.213 -0.174 RESID 34 (E): 2.821 ----- ----- 0.451 -0.280 -0.114 RESID 35 (D): ----- ----- ----- 3.502 -3.768 ----- RESID 36 (R): 2.554 ----- ----- 0.152 -3.573 0.120 DATA CS_STAT_INFO N RMS: 3.234 ppm Count: 22 Average Difference: -0.472 +/- 3.275 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.336 ppm Count: 28 Average Difference: 0.515 +/- 2.320 ppm DATA CS_STAT_INFO CB RMS: 3.162 ppm Count: 27 Average Difference: 0.628 +/- 3.158 ppm DATA CS_STAT_INFO HN RMS: 0.294 ppm Count: 22 Average Difference: -0.076 +/- 0.291 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 118.059 -2.349 RESID 7 (S): CA 58.270 58.270 60.791 -2.522 RESID 7 (S): CB 64.320 64.320 63.070 1.250 RESID 7 (S): H 8.190 8.190 8.222 -0.032 RESID 8 (L): N 122.870 122.870 122.194 0.676 RESID 8 (L): CA 55.340 55.340 57.419 -2.079 RESID 8 (L): CB 42.650 42.650 41.139 1.511 RESID 8 (L): H 8.030 8.030 8.183 -0.153 RESID 9 (Q): N 120.070 120.070 117.191 2.879 RESID 9 (Q): CA 56.390 56.390 59.119 -2.729 RESID 9 (Q): CB 29.400 29.400 28.286 1.114 RESID 9 (Q): H 8.270 8.270 8.723 -0.453 RESID 10 (Y): CB 33.060 33.060 38.783 -5.723 RESID 11 (L): N 123.240 123.240 119.620 3.620 RESID 11 (L): CA 55.550 55.550 57.443 -1.893 RESID 11 (L): CB 42.190 42.190 41.633 0.557 RESID 11 (L): H 8.290 8.290 8.420 -0.130 RESID 12 (A): N 123.710 123.710 120.368 3.342 RESID 12 (A): CA 52.610 52.610 54.916 -2.306 RESID 12 (A): CB 19.000 19.000 18.544 0.456 RESID 12 (A): H 8.040 8.040 8.094 -0.054 RESID 13 (L): N 120.350 120.350 119.831 0.519 RESID 13 (L): CA 55.470 55.470 56.895 -1.425 RESID 13 (L): CB 42.440 42.440 41.851 0.589 RESID 13 (L): H 7.950 7.950 7.661 0.289 RESID 14 (A): N 123.150 123.150 119.638 3.512 RESID 14 (A): CA 52.730 52.730 52.827 -0.097 RESID 14 (A): CB 19.030 19.030 18.568 0.462 RESID 14 (A): H 8.080 8.080 7.722 0.358 RESID 15 (A): N 120.980 120.980 121.333 -0.353 RESID 15 (A): CA 52.310 52.310 52.474 -0.164 RESID 15 (A): CB 19.290 19.290 20.682 -1.392 RESID 15 (A): H 7.910 7.910 7.591 0.319 RESID 16 (L): N 119.930 119.930 118.154 1.776 RESID 16 (L): CA 54.920 54.920 55.041 -0.121 RESID 16 (L): CB 42.680 42.680 45.337 -2.657 RESID 16 (L): H 7.930 7.930 8.075 -0.145 RESID 17 (I): N 120.950 120.950 126.158 -5.208 RESID 17 (I): CA 60.460 60.460 61.238 -0.778 RESID 17 (I): CB 38.880 38.880 38.208 0.672 RESID 17 (I): H 7.890 7.890 8.479 -0.589 RESID 18 (K): N 126.800 126.800 130.452 -3.652 RESID 18 (K): CA 54.060 54.060 53.502 0.558 RESID 18 (K): CB 33.020 33.020 33.596 -0.576 RESID 18 (K): H 8.290 8.290 8.634 -0.344 RESID 19 (P): CA 62.240 62.240 62.610 -0.370 RESID 19 (P): CB 32.290 32.290 31.099 1.191 RESID 20 (K): N 123.270 123.270 121.082 2.188 RESID 20 (K): CA 52.670 52.670 54.856 -2.186 RESID 20 (K): CB 41.780 41.780 35.035 6.745 RESID 20 (K): H 8.280 8.280 7.606 0.674 RESID 21 (Q): CA 61.790 61.790 54.679 7.111 RESID 21 (Q): CB 30.590 30.590 29.359 1.231 RESID 22 (I): N 122.790 122.790 122.692 0.098 RESID 22 (I): CA 56.170 56.170 59.760 -3.590 RESID 22 (I): H 8.340 8.340 8.305 0.035 RESID 23 (K): N 124.810 124.810 128.905 -4.095 RESID 23 (K): H 8.330 8.330 8.650 -0.320 RESID 24 (P): CA 61.150 61.150 62.781 -1.631 RESID 24 (P): CB 31.220 31.220 30.979 0.241 RESID 25 (P): CA 59.110 59.110 63.256 -4.146 RESID 26 (L): N 121.710 121.710 121.454 0.256 RESID 26 (L): CA 55.960 55.960 52.286 3.674 RESID 26 (L): CB 32.940 32.940 40.782 -7.841 RESID 26 (L): H 8.400 8.400 7.976 0.424 RESID 27 (P): CA 62.730 62.730 64.831 -2.101 RESID 27 (P): CB 32.410 32.410 31.151 1.259 RESID 28 (S): N 115.780 115.780 112.977 2.803 RESID 28 (S): CA 58.020 58.020 60.109 -2.089 RESID 28 (S): CB 64.150 64.150 63.339 0.811 RESID 28 (S): H 8.340 8.340 8.323 0.017 RESID 29 (V): N 121.980 121.980 121.785 0.195 RESID 29 (V): CA 62.160 62.160 61.980 0.180 RESID 29 (V): CB 32.930 32.930 33.349 -0.419 RESID 29 (V): H 8.120 8.120 7.486 0.634 RESID 30 (R): CA 56.100 56.100 55.843 0.257 RESID 30 (R): CB 31.130 31.130 30.498 0.632 RESID 31 (K): N 112.500 112.500 121.634 -9.134 RESID 31 (K): CA 56.860 56.860 55.419 1.441 RESID 31 (K): CB 29.500 29.500 36.314 -6.814 RESID 31 (K): H 7.820 7.820 8.039 -0.219 RESID 32 (L): N 119.340 119.340 119.164 0.176 RESID 32 (L): CA 52.900 52.900 54.806 -1.906 RESID 32 (L): CB 38.860 38.860 42.499 -3.639 RESID 32 (L): H 8.090 8.090 8.252 -0.162 RESID 33 (T): N 114.030 114.030 114.754 -0.724 RESID 33 (T): CA 61.510 61.510 61.147 0.363 RESID 33 (T): CB 69.990 69.990 70.240 -0.250 RESID 33 (T): H 8.030 8.030 8.662 -0.632 RESID 34 (E): N 123.520 123.520 120.510 3.010 RESID 34 (E): CA 55.710 55.710 55.162 0.548 RESID 34 (E): CB 30.860 30.860 31.493 -0.633 RESID 34 (E): H 8.360 8.360 8.407 -0.047 RESID 35 (D): CA 58.420 58.420 55.037 3.383 RESID 35 (D): CB 38.800 38.800 41.751 -2.951 RESID 36 (R): N 120.190 120.190 117.467 2.723 RESID 36 (R): CA 56.980 56.980 56.561 0.419 RESID 36 (R): CB 29.500 29.500 32.104 -2.604 RESID 36 (R): H 8.030 8.030 8.015 0.015 N HA C CA CB H RESID 8 (L): 0.676 ----- ----- -2.079 1.511 -0.153 RESID 9 (Q): 2.879 ----- ----- -2.729 1.114 -0.453 RESID 10 (Y): ----- ----- ----- ----- -5.723 ----- RESID 11 (L): 3.620 ----- ----- -1.893 0.557 -0.130 RESID 12 (A): 3.342 ----- ----- -2.306 0.456 -0.054 RESID 13 (L): 0.519 ----- ----- -1.425 0.589 0.289 RESID 14 (A): 3.512 ----- ----- -0.097 0.462 0.358 RESID 15 (A): -0.353 ----- ----- -0.164 -1.392 0.319 RESID 16 (L): 1.776 ----- ----- -0.121 -2.657 -0.145 RESID 17 (I): -5.208 ----- ----- -0.778 0.672 -0.589 RESID 18 (K): -3.652 ----- ----- 0.558 -0.576 -0.344 RESID 19 (P): ----- ----- ----- -0.370 1.191 ----- RESID 20 (K): 2.188 ----- ----- -2.186 6.745 0.674 RESID 21 (Q): ----- ----- ----- 7.111 1.231 ----- RESID 22 (I): 0.098 ----- ----- -3.590 ----- 0.035 RESID 23 (K): -4.095 ----- ----- ----- ----- -0.320 RESID 24 (P): ----- ----- ----- -1.631 0.241 ----- RESID 25 (P): ----- ----- ----- -4.146 ----- ----- RESID 26 (L): 0.256 ----- ----- 3.674 -7.841 0.424 RESID 27 (P): ----- ----- ----- -2.101 1.259 ----- RESID 28 (S): 2.803 ----- ----- -2.089 0.811 0.017 RESID 29 (V): 0.195 ----- ----- 0.180 -0.419 0.634 RESID 30 (R): ----- ----- ----- 0.257 0.632 ----- RESID 31 (K): -9.134 ----- ----- 1.441 -6.814 -0.219 RESID 32 (L): 0.176 ----- ----- -1.906 -3.639 -0.162 RESID 33 (T): -0.724 ----- ----- 0.363 -0.250 -0.632 RESID 34 (E): 3.010 ----- ----- 0.548 -0.633 -0.047 RESID 35 (D): ----- ----- ----- 3.383 -2.951 ----- RESID 36 (R): 2.723 ----- ----- 0.419 -2.604 0.015 DATA CS_STAT_INFO N RMS: 3.197 ppm Count: 22 Average Difference: -0.103 +/- 3.271 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.378 ppm Count: 28 Average Difference: 0.507 +/- 2.366 ppm DATA CS_STAT_INFO CB RMS: 2.963 ppm Count: 27 Average Difference: 0.621 +/- 2.953 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 22 Average Difference: 0.023 +/- 0.355 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.391 -1.681 RESID 7 (S): CA 58.270 58.270 60.800 -2.530 RESID 7 (S): CB 64.320 64.320 63.007 1.313 RESID 7 (S): H 8.190 8.190 8.218 -0.028 RESID 8 (L): N 122.870 122.870 121.384 1.486 RESID 8 (L): CA 55.340 55.340 57.566 -2.226 RESID 8 (L): CB 42.650 42.650 41.389 1.261 RESID 8 (L): H 8.030 8.030 8.270 -0.240 RESID 9 (Q): N 120.070 120.070 117.594 2.476 RESID 9 (Q): CA 56.390 56.390 58.522 -2.131 RESID 9 (Q): CB 29.400 29.400 28.423 0.977 RESID 9 (Q): H 8.270 8.270 8.484 -0.214 RESID 10 (Y): CB 33.060 33.060 40.501 -7.441 RESID 11 (L): N 123.240 123.240 119.938 3.302 RESID 11 (L): CA 55.550 55.550 57.580 -2.030 RESID 11 (L): CB 42.190 42.190 41.926 0.264 RESID 11 (L): H 8.290 8.290 8.600 -0.310 RESID 12 (A): N 123.710 123.710 121.719 1.991 RESID 12 (A): CA 52.610 52.610 55.216 -2.606 RESID 12 (A): CB 19.000 19.000 18.291 0.709 RESID 12 (A): H 8.040 8.040 8.257 -0.217 RESID 13 (L): N 120.350 120.350 119.357 0.993 RESID 13 (L): CA 55.470 55.470 56.640 -1.170 RESID 13 (L): CB 42.440 42.440 41.518 0.922 RESID 13 (L): H 7.950 7.950 7.599 0.351 RESID 14 (A): N 123.150 123.150 120.102 3.048 RESID 14 (A): CA 52.730 52.730 53.053 -0.323 RESID 14 (A): CB 19.030 19.030 18.758 0.272 RESID 14 (A): H 8.080 8.080 7.743 0.337 RESID 15 (A): N 120.980 120.980 120.815 0.165 RESID 15 (A): CA 52.310 52.310 52.475 -0.165 RESID 15 (A): CB 19.290 19.290 20.286 -0.996 RESID 15 (A): H 7.910 7.910 7.497 0.413 RESID 16 (L): N 119.930 119.930 119.840 0.090 RESID 16 (L): CA 54.920 54.920 55.514 -0.594 RESID 16 (L): CB 42.680 42.680 45.352 -2.672 RESID 16 (L): H 7.930 7.930 7.781 0.149 RESID 17 (I): N 120.950 120.950 126.087 -5.137 RESID 17 (I): CA 60.460 60.460 61.462 -1.002 RESID 17 (I): CB 38.880 38.880 37.624 1.256 RESID 17 (I): H 7.890 7.890 8.246 -0.356 RESID 18 (K): N 126.800 126.800 129.635 -2.835 RESID 18 (K): CA 54.060 54.060 53.812 0.249 RESID 18 (K): CB 33.020 33.020 33.820 -0.800 RESID 18 (K): H 8.290 8.290 8.382 -0.092 RESID 19 (P): CA 62.240 62.240 62.468 -0.228 RESID 19 (P): CB 32.290 32.290 31.063 1.227 RESID 20 (K): N 123.270 123.270 120.705 2.565 RESID 20 (K): CA 52.670 52.670 55.033 -2.363 RESID 20 (K): CB 41.780 41.780 34.824 6.956 RESID 20 (K): H 8.280 8.280 7.613 0.667 RESID 21 (Q): CA 61.790 61.790 54.997 6.793 RESID 21 (Q): CB 30.590 30.590 29.315 1.275 RESID 22 (I): N 122.790 122.790 122.349 0.441 RESID 22 (I): CA 56.170 56.170 59.785 -3.615 RESID 22 (I): H 8.340 8.340 8.272 0.068 RESID 23 (K): N 124.810 124.810 129.216 -4.406 RESID 23 (K): H 8.330 8.330 8.870 -0.540 RESID 24 (P): CA 61.150 61.150 62.898 -1.748 RESID 24 (P): CB 31.220 31.220 30.798 0.422 RESID 25 (P): CA 59.110 59.110 63.446 -4.336 RESID 26 (L): N 121.710 121.710 120.865 0.845 RESID 26 (L): CA 55.960 55.960 52.225 3.735 RESID 26 (L): CB 32.940 32.940 41.245 -8.306 RESID 26 (L): H 8.400 8.400 8.053 0.346 RESID 27 (P): CA 62.730 62.730 65.058 -2.328 RESID 27 (P): CB 32.410 32.410 31.060 1.350 RESID 28 (S): N 115.780 115.780 112.514 3.266 RESID 28 (S): CA 58.020 58.020 60.093 -2.073 RESID 28 (S): CB 64.150 64.150 63.404 0.746 RESID 28 (S): H 8.340 8.340 8.280 0.060 RESID 29 (V): N 121.980 121.980 121.396 0.584 RESID 29 (V): CA 62.160 62.160 61.757 0.403 RESID 29 (V): CB 32.930 32.930 33.723 -0.793 RESID 29 (V): H 8.120 8.120 7.528 0.592 RESID 30 (R): CA 56.100 56.100 55.859 0.241 RESID 30 (R): CB 31.130 31.130 30.642 0.488 RESID 31 (K): N 112.500 112.500 121.715 -9.215 RESID 31 (K): CA 56.860 56.860 55.400 1.460 RESID 31 (K): CB 29.500 29.500 36.299 -6.799 RESID 31 (K): H 7.820 7.820 8.073 -0.253 RESID 32 (L): N 119.340 119.340 120.076 -0.736 RESID 32 (L): CA 52.900 52.900 54.611 -1.712 RESID 32 (L): CB 38.860 38.860 42.339 -3.479 RESID 32 (L): H 8.090 8.090 8.411 -0.321 RESID 33 (T): N 114.030 114.030 115.971 -1.941 RESID 33 (T): CA 61.510 61.510 61.745 -0.235 RESID 33 (T): CB 69.990 69.990 69.876 0.114 RESID 33 (T): H 8.030 8.030 8.160 -0.130 RESID 34 (E): N 123.520 123.520 123.392 0.128 RESID 34 (E): CA 55.710 55.710 55.450 0.260 RESID 34 (E): CB 30.860 30.860 30.639 0.221 RESID 34 (E): H 8.360 8.360 8.516 -0.156 RESID 35 (D): CA 58.420 58.420 55.152 3.268 RESID 35 (D): CB 38.800 38.800 41.722 -2.922 RESID 36 (R): N 120.190 120.190 117.241 2.949 RESID 36 (R): CA 56.980 56.980 56.471 0.509 RESID 36 (R): CB 29.500 29.500 32.320 -2.820 RESID 36 (R): H 8.030 8.030 8.099 -0.069 N HA C CA CB H RESID 8 (L): 1.486 ----- ----- -2.226 1.261 -0.240 RESID 9 (Q): 2.476 ----- ----- -2.131 0.977 -0.214 RESID 10 (Y): ----- ----- ----- ----- -7.441 ----- RESID 11 (L): 3.302 ----- ----- -2.030 0.264 -0.310 RESID 12 (A): 1.991 ----- ----- -2.606 0.709 -0.217 RESID 13 (L): 0.993 ----- ----- -1.170 0.922 0.351 RESID 14 (A): 3.048 ----- ----- -0.323 0.272 0.337 RESID 15 (A): 0.165 ----- ----- -0.165 -0.996 0.413 RESID 16 (L): 0.090 ----- ----- -0.594 -2.672 0.149 RESID 17 (I): -5.137 ----- ----- -1.002 1.256 -0.356 RESID 18 (K): -2.835 ----- ----- 0.249 -0.800 -0.092 RESID 19 (P): ----- ----- ----- -0.228 1.227 ----- RESID 20 (K): 2.565 ----- ----- -2.363 6.956 0.667 RESID 21 (Q): ----- ----- ----- 6.793 1.275 ----- RESID 22 (I): 0.441 ----- ----- -3.615 ----- 0.068 RESID 23 (K): -4.406 ----- ----- ----- ----- -0.540 RESID 24 (P): ----- ----- ----- -1.748 0.422 ----- RESID 25 (P): ----- ----- ----- -4.336 ----- ----- RESID 26 (L): 0.845 ----- ----- 3.735 -8.306 0.346 RESID 27 (P): ----- ----- ----- -2.328 1.350 ----- RESID 28 (S): 3.266 ----- ----- -2.073 0.746 0.060 RESID 29 (V): 0.584 ----- ----- 0.403 -0.793 0.592 RESID 30 (R): ----- ----- ----- 0.241 0.488 ----- RESID 31 (K): -9.215 ----- ----- 1.460 -6.799 -0.253 RESID 32 (L): -0.736 ----- ----- -1.712 -3.479 -0.321 RESID 33 (T): -1.941 ----- ----- -0.235 0.114 -0.130 RESID 34 (E): 0.128 ----- ----- 0.260 0.221 -0.156 RESID 35 (D): ----- ----- ----- 3.268 -2.922 ----- RESID 36 (R): 2.949 ----- ----- 0.509 -2.820 -0.069 DATA CS_STAT_INFO N RMS: 3.065 ppm Count: 22 Average Difference: 0.074 +/- 3.136 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.364 ppm Count: 28 Average Difference: 0.589 +/- 2.331 ppm DATA CS_STAT_INFO CB RMS: 3.164 ppm Count: 27 Average Difference: 0.639 +/- 3.158 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 22 Average Difference: -0.003 +/- 0.327 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 118.987 -3.277 RESID 7 (S): CA 58.270 58.270 60.760 -2.490 RESID 7 (S): CB 64.320 64.320 62.894 1.426 RESID 7 (S): H 8.190 8.190 8.149 0.041 RESID 8 (L): N 122.870 122.870 121.168 1.702 RESID 8 (L): CA 55.340 55.340 57.838 -2.498 RESID 8 (L): CB 42.650 42.650 41.307 1.343 RESID 8 (L): H 8.030 8.030 8.354 -0.324 RESID 9 (Q): N 120.070 120.070 118.615 1.455 RESID 9 (Q): CA 56.390 56.390 58.699 -2.309 RESID 9 (Q): CB 29.400 29.400 28.340 1.060 RESID 9 (Q): H 8.270 8.270 8.425 -0.155 RESID 10 (Y): CB 33.060 33.060 40.641 -7.581 RESID 11 (L): N 123.240 123.240 120.129 3.111 RESID 11 (L): CA 55.550 55.550 57.700 -2.150 RESID 11 (L): CB 42.190 42.190 41.984 0.206 RESID 11 (L): H 8.290 8.290 8.628 -0.338 RESID 12 (A): N 123.710 123.710 121.094 2.616 RESID 12 (A): CA 52.610 52.610 55.026 -2.416 RESID 12 (A): CB 19.000 19.000 18.314 0.686 RESID 12 (A): H 8.040 8.040 8.097 -0.057 RESID 13 (L): N 120.350 120.350 118.504 1.846 RESID 13 (L): CA 55.470 55.470 56.822 -1.352 RESID 13 (L): CB 42.440 42.440 41.440 1.000 RESID 13 (L): H 7.950 7.950 7.787 0.164 RESID 14 (A): N 123.150 123.150 120.362 2.788 RESID 14 (A): CA 52.730 52.730 52.848 -0.118 RESID 14 (A): CB 19.030 19.030 18.477 0.553 RESID 14 (A): H 8.080 8.080 7.669 0.411 RESID 15 (A): N 120.980 120.980 121.178 -0.198 RESID 15 (A): CA 52.310 52.310 52.528 -0.218 RESID 15 (A): CB 19.290 19.290 19.956 -0.665 RESID 15 (A): H 7.910 7.910 7.388 0.522 RESID 16 (L): N 119.930 119.930 118.435 1.495 RESID 16 (L): CA 54.920 54.920 55.189 -0.269 RESID 16 (L): CB 42.680 42.680 44.880 -2.200 RESID 16 (L): H 7.930 7.930 7.744 0.186 RESID 17 (I): N 120.950 120.950 127.253 -6.303 RESID 17 (I): CA 60.460 60.460 61.679 -1.219 RESID 17 (I): CB 38.880 38.880 37.789 1.091 RESID 17 (I): H 7.890 7.890 8.526 -0.636 RESID 18 (K): N 126.800 126.800 130.463 -3.663 RESID 18 (K): CA 54.060 54.060 53.606 0.454 RESID 18 (K): CB 33.020 33.020 33.769 -0.749 RESID 18 (K): H 8.290 8.290 8.544 -0.254 RESID 19 (P): CA 62.240 62.240 62.585 -0.345 RESID 19 (P): CB 32.290 32.290 30.861 1.429 RESID 20 (K): N 123.270 123.270 120.601 2.669 RESID 20 (K): CA 52.670 52.670 54.716 -2.046 RESID 20 (K): CB 41.780 41.780 34.473 7.307 RESID 20 (K): H 8.280 8.280 7.604 0.676 RESID 21 (Q): CA 61.790 61.790 54.988 6.802 RESID 21 (Q): CB 30.590 30.590 29.532 1.058 RESID 22 (I): N 122.790 122.790 123.170 -0.380 RESID 22 (I): CA 56.170 56.170 59.744 -3.574 RESID 22 (I): H 8.340 8.340 8.372 -0.032 RESID 23 (K): N 124.810 124.810 127.104 -2.294 RESID 23 (K): H 8.330 8.330 8.535 -0.205 RESID 24 (P): CA 61.150 61.150 62.990 -1.841 RESID 24 (P): CB 31.220 31.220 31.038 0.182 RESID 25 (P): CA 59.110 59.110 63.226 -4.116 RESID 26 (L): N 121.710 121.710 122.683 -0.973 RESID 26 (L): CA 55.960 55.960 52.835 3.125 RESID 26 (L): CB 32.940 32.940 40.732 -7.792 RESID 26 (L): H 8.400 8.400 8.404 -0.004 RESID 27 (P): CA 62.730 62.730 64.780 -2.050 RESID 27 (P): CB 32.410 32.410 31.293 1.117 RESID 28 (S): N 115.780 115.780 114.394 1.386 RESID 28 (S): CA 58.020 58.020 60.120 -2.100 RESID 28 (S): CB 64.150 64.150 63.339 0.811 RESID 28 (S): H 8.340 8.340 8.309 0.031 RESID 29 (V): N 121.980 121.980 120.327 1.653 RESID 29 (V): CA 62.160 62.160 62.328 -0.168 RESID 29 (V): CB 32.930 32.930 34.147 -1.217 RESID 29 (V): H 8.120 8.120 7.632 0.488 RESID 30 (R): CA 56.100 56.100 55.924 0.176 RESID 30 (R): CB 31.130 31.130 30.211 0.919 RESID 31 (K): N 112.500 112.500 121.513 -9.013 RESID 31 (K): CA 56.860 56.860 55.293 1.567 RESID 31 (K): CB 29.500 29.500 36.388 -6.888 RESID 31 (K): H 7.820 7.820 7.941 -0.121 RESID 32 (L): N 119.340 119.340 120.396 -1.056 RESID 32 (L): CA 52.900 52.900 54.763 -1.863 RESID 32 (L): CB 38.860 38.860 42.358 -3.498 RESID 32 (L): H 8.090 8.090 8.413 -0.323 RESID 33 (T): N 114.030 114.030 115.132 -1.102 RESID 33 (T): CA 61.510 61.510 60.711 0.799 RESID 33 (T): CB 69.990 69.990 71.025 -1.035 RESID 33 (T): H 8.030 8.030 8.641 -0.611 RESID 34 (E): N 123.520 123.520 120.123 3.397 RESID 34 (E): CA 55.710 55.710 55.852 -0.143 RESID 34 (E): CB 30.860 30.860 32.052 -1.192 RESID 34 (E): H 8.360 8.360 8.551 -0.191 RESID 35 (D): CA 58.420 58.420 55.065 3.355 RESID 35 (D): CB 38.800 38.800 41.678 -2.878 RESID 36 (R): N 120.190 120.190 117.092 3.098 RESID 36 (R): CA 56.980 56.980 56.457 0.523 RESID 36 (R): CB 29.500 29.500 32.281 -2.780 RESID 36 (R): H 8.030 8.030 8.032 -0.002 N HA C CA CB H RESID 8 (L): 1.702 ----- ----- -2.498 1.343 -0.324 RESID 9 (Q): 1.455 ----- ----- -2.309 1.060 -0.155 RESID 10 (Y): ----- ----- ----- ----- -7.581 ----- RESID 11 (L): 3.111 ----- ----- -2.150 0.206 -0.338 RESID 12 (A): 2.616 ----- ----- -2.416 0.686 -0.057 RESID 13 (L): 1.846 ----- ----- -1.352 1.000 0.164 RESID 14 (A): 2.788 ----- ----- -0.118 0.553 0.411 RESID 15 (A): -0.198 ----- ----- -0.218 -0.665 0.522 RESID 16 (L): 1.495 ----- ----- -0.269 -2.200 0.186 RESID 17 (I): -6.303 ----- ----- -1.219 1.091 -0.636 RESID 18 (K): -3.663 ----- ----- 0.454 -0.749 -0.254 RESID 19 (P): ----- ----- ----- -0.345 1.429 ----- RESID 20 (K): 2.669 ----- ----- -2.046 7.307 0.676 RESID 21 (Q): ----- ----- ----- 6.802 1.058 ----- RESID 22 (I): -0.380 ----- ----- -3.574 ----- -0.032 RESID 23 (K): -2.294 ----- ----- ----- ----- -0.205 RESID 24 (P): ----- ----- ----- -1.841 0.182 ----- RESID 25 (P): ----- ----- ----- -4.116 ----- ----- RESID 26 (L): -0.973 ----- ----- 3.125 -7.792 -0.004 RESID 27 (P): ----- ----- ----- -2.050 1.117 ----- RESID 28 (S): 1.386 ----- ----- -2.100 0.811 0.031 RESID 29 (V): 1.653 ----- ----- -0.168 -1.217 0.488 RESID 30 (R): ----- ----- ----- 0.176 0.919 ----- RESID 31 (K): -9.013 ----- ----- 1.567 -6.888 -0.121 RESID 32 (L): -1.056 ----- ----- -1.863 -3.498 -0.323 RESID 33 (T): -1.102 ----- ----- 0.799 -1.035 -0.611 RESID 34 (E): 3.397 ----- ----- -0.143 -1.192 -0.191 RESID 35 (D): ----- ----- ----- 3.355 -2.878 ----- RESID 36 (R): 3.098 ----- ----- 0.523 -2.780 -0.002 DATA CS_STAT_INFO N RMS: 3.175 ppm Count: 22 Average Difference: 0.047 +/- 3.249 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.331 ppm Count: 28 Average Difference: 0.589 +/- 2.297 ppm DATA CS_STAT_INFO CB RMS: 3.168 ppm Count: 27 Average Difference: 0.677 +/- 3.154 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 22 Average Difference: 0.033 +/- 0.342 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 118.252 -2.542 RESID 7 (S): CA 58.270 58.270 60.721 -2.451 RESID 7 (S): CB 64.320 64.320 63.015 1.305 RESID 7 (S): H 8.190 8.190 8.129 0.061 RESID 8 (L): N 122.870 122.870 122.021 0.849 RESID 8 (L): CA 55.340 55.340 57.097 -1.757 RESID 8 (L): CB 42.650 42.650 41.205 1.445 RESID 8 (L): H 8.030 8.030 8.077 -0.047 RESID 9 (Q): N 120.070 120.070 117.486 2.584 RESID 9 (Q): CA 56.390 56.390 58.910 -2.520 RESID 9 (Q): CB 29.400 29.400 28.428 0.972 RESID 9 (Q): H 8.270 8.270 8.687 -0.417 RESID 10 (Y): CB 33.060 33.060 40.640 -7.580 RESID 11 (L): N 123.240 123.240 120.485 2.755 RESID 11 (L): CA 55.550 55.550 57.760 -2.210 RESID 11 (L): CB 42.190 42.190 41.814 0.376 RESID 11 (L): H 8.290 8.290 8.616 -0.326 RESID 12 (A): N 123.710 123.710 121.475 2.235 RESID 12 (A): CA 52.610 52.610 55.235 -2.625 RESID 12 (A): CB 19.000 19.000 18.221 0.779 RESID 12 (A): H 8.040 8.040 8.131 -0.091 RESID 13 (L): N 120.350 120.350 119.207 1.143 RESID 13 (L): CA 55.470 55.470 56.735 -1.265 RESID 13 (L): CB 42.440 42.440 41.567 0.873 RESID 13 (L): H 7.950 7.950 7.775 0.175 RESID 14 (A): N 123.150 123.150 120.421 2.729 RESID 14 (A): CA 52.730 52.730 53.149 -0.419 RESID 14 (A): CB 19.030 19.030 18.555 0.475 RESID 14 (A): H 8.080 8.080 7.649 0.431 RESID 15 (A): N 120.980 120.980 121.068 -0.088 RESID 15 (A): CA 52.310 52.310 52.775 -0.465 RESID 15 (A): CB 19.290 19.290 19.946 -0.656 RESID 15 (A): H 7.910 7.910 7.270 0.640 RESID 16 (L): N 119.930 119.930 119.570 0.360 RESID 16 (L): CA 54.920 54.920 55.529 -0.609 RESID 16 (L): CB 42.680 42.680 45.269 -2.589 RESID 16 (L): H 7.930 7.930 8.039 -0.109 RESID 17 (I): N 120.950 120.950 125.754 -4.804 RESID 17 (I): CA 60.460 60.460 60.971 -0.511 RESID 17 (I): CB 38.880 38.880 37.744 1.136 RESID 17 (I): H 7.890 7.890 8.258 -0.368 RESID 18 (K): N 126.800 126.800 129.806 -3.006 RESID 18 (K): CA 54.060 54.060 54.258 -0.198 RESID 18 (K): CB 33.020 33.020 33.500 -0.480 RESID 18 (K): H 8.290 8.290 8.458 -0.168 RESID 19 (P): CA 62.240 62.240 62.899 -0.659 RESID 19 (P): CB 32.290 32.290 31.660 0.630 RESID 20 (K): N 123.270 123.270 120.344 2.926 RESID 20 (K): CA 52.670 52.670 55.088 -2.418 RESID 20 (K): CB 41.780 41.780 33.700 8.079 RESID 20 (K): H 8.280 8.280 7.320 0.960 RESID 21 (Q): CA 61.790 61.790 55.267 6.523 RESID 21 (Q): CB 30.590 30.590 29.538 1.052 RESID 22 (I): N 122.790 122.790 123.014 -0.224 RESID 22 (I): CA 56.170 56.170 59.757 -3.587 RESID 22 (I): H 8.340 8.340 8.341 -0.001 RESID 23 (K): N 124.810 124.810 127.229 -2.419 RESID 23 (K): H 8.330 8.330 8.608 -0.278 RESID 24 (P): CA 61.150 61.150 63.018 -1.868 RESID 24 (P): CB 31.220 31.220 30.757 0.463 RESID 25 (P): CA 59.110 59.110 63.279 -4.169 RESID 26 (L): N 121.710 121.710 122.266 -0.556 RESID 26 (L): CA 55.960 55.960 52.675 3.285 RESID 26 (L): CB 32.940 32.940 40.861 -7.921 RESID 26 (L): H 8.400 8.400 8.169 0.231 RESID 27 (P): CA 62.730 62.730 65.024 -2.294 RESID 27 (P): CB 32.410 32.410 31.133 1.277 RESID 28 (S): N 115.780 115.780 112.251 3.529 RESID 28 (S): CA 58.020 58.020 59.955 -1.935 RESID 28 (S): CB 64.150 64.150 63.490 0.659 RESID 28 (S): H 8.340 8.340 8.248 0.092 RESID 29 (V): N 121.980 121.980 121.176 0.804 RESID 29 (V): CA 62.160 62.160 61.687 0.473 RESID 29 (V): CB 32.930 32.930 33.699 -0.769 RESID 29 (V): H 8.120 8.120 7.452 0.668 RESID 30 (R): CA 56.100 56.100 55.854 0.246 RESID 30 (R): CB 31.130 31.130 30.625 0.505 RESID 31 (K): N 112.500 112.500 121.607 -9.107 RESID 31 (K): CA 56.860 56.860 55.393 1.467 RESID 31 (K): CB 29.500 29.500 36.289 -6.789 RESID 31 (K): H 7.820 7.820 8.075 -0.255 RESID 32 (L): N 119.340 119.340 119.434 -0.094 RESID 32 (L): CA 52.900 52.900 54.425 -1.525 RESID 32 (L): CB 38.860 38.860 42.453 -3.593 RESID 32 (L): H 8.090 8.090 8.369 -0.279 RESID 33 (T): N 114.030 114.030 116.120 -2.090 RESID 33 (T): CA 61.510 61.510 61.859 -0.349 RESID 33 (T): CB 69.990 69.990 69.844 0.146 RESID 33 (T): H 8.030 8.030 8.330 -0.300 RESID 34 (E): N 123.520 123.520 124.383 -0.863 RESID 34 (E): CA 55.710 55.710 55.423 0.287 RESID 34 (E): CB 30.860 30.860 30.083 0.777 RESID 34 (E): H 8.360 8.360 8.557 -0.197 RESID 35 (D): CA 58.420 58.420 54.896 3.524 RESID 35 (D): CB 38.800 38.800 42.131 -3.331 RESID 36 (R): N 120.190 120.190 116.935 3.255 RESID 36 (R): CA 56.980 56.980 56.435 0.545 RESID 36 (R): CB 29.500 29.500 31.854 -2.354 RESID 36 (R): H 8.030 8.030 7.996 0.034 N HA C CA CB H RESID 8 (L): 0.849 ----- ----- -1.757 1.445 -0.047 RESID 9 (Q): 2.584 ----- ----- -2.520 0.972 -0.417 RESID 10 (Y): ----- ----- ----- ----- -7.580 ----- RESID 11 (L): 2.755 ----- ----- -2.210 0.376 -0.326 RESID 12 (A): 2.235 ----- ----- -2.625 0.779 -0.091 RESID 13 (L): 1.143 ----- ----- -1.265 0.873 0.175 RESID 14 (A): 2.729 ----- ----- -0.419 0.475 0.431 RESID 15 (A): -0.088 ----- ----- -0.465 -0.656 0.640 RESID 16 (L): 0.360 ----- ----- -0.609 -2.589 -0.109 RESID 17 (I): -4.804 ----- ----- -0.511 1.136 -0.368 RESID 18 (K): -3.006 ----- ----- -0.198 -0.480 -0.168 RESID 19 (P): ----- ----- ----- -0.659 0.630 ----- RESID 20 (K): 2.926 ----- ----- -2.418 8.079 0.960 RESID 21 (Q): ----- ----- ----- 6.523 1.052 ----- RESID 22 (I): -0.224 ----- ----- -3.587 ----- -0.001 RESID 23 (K): -2.419 ----- ----- ----- ----- -0.278 RESID 24 (P): ----- ----- ----- -1.868 0.463 ----- RESID 25 (P): ----- ----- ----- -4.169 ----- ----- RESID 26 (L): -0.556 ----- ----- 3.285 -7.921 0.231 RESID 27 (P): ----- ----- ----- -2.294 1.277 ----- RESID 28 (S): 3.529 ----- ----- -1.935 0.659 0.092 RESID 29 (V): 0.804 ----- ----- 0.473 -0.769 0.668 RESID 30 (R): ----- ----- ----- 0.246 0.505 ----- RESID 31 (K): -9.107 ----- ----- 1.467 -6.789 -0.255 RESID 32 (L): -0.094 ----- ----- -1.525 -3.593 -0.279 RESID 33 (T): -2.090 ----- ----- -0.349 0.146 -0.300 RESID 34 (E): -0.863 ----- ----- 0.287 0.777 -0.197 RESID 35 (D): ----- ----- ----- 3.524 -3.331 ----- RESID 36 (R): 3.255 ----- ----- 0.545 -2.354 0.034 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 22 Average Difference: 0.119 +/- 3.037 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.314 ppm Count: 28 Average Difference: 0.624 +/- 2.269 ppm DATA CS_STAT_INFO CB RMS: 3.229 ppm Count: 27 Average Difference: 0.560 +/- 3.241 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 22 Average Difference: -0.021 +/- 0.369 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 7 (S): N 115.710 115.710 117.459 -1.749 RESID 7 (S): CA 58.270 58.270 60.628 -2.358 RESID 7 (S): CB 64.320 64.320 63.118 1.202 RESID 7 (S): H 8.190 8.190 8.192 -0.002 RESID 8 (L): N 122.870 122.870 122.180 0.690 RESID 8 (L): CA 55.340 55.340 57.123 -1.783 RESID 8 (L): CB 42.650 42.650 41.319 1.331 RESID 8 (L): H 8.030 8.030 8.033 -0.003 RESID 9 (Q): N 120.070 120.070 118.599 1.471 RESID 9 (Q): CA 56.390 56.390 58.761 -2.371 RESID 9 (Q): CB 29.400 29.400 28.373 1.027 RESID 9 (Q): H 8.270 8.270 8.593 -0.323 RESID 10 (Y): CB 33.060 33.060 40.213 -7.153 RESID 11 (L): N 123.240 123.240 120.573 2.667 RESID 11 (L): CA 55.550 55.550 57.706 -2.156 RESID 11 (L): CB 42.190 42.190 41.872 0.318 RESID 11 (L): H 8.290 8.290 8.334 -0.044 RESID 12 (A): N 123.710 123.710 121.458 2.252 RESID 12 (A): CA 52.610 52.610 54.875 -2.265 RESID 12 (A): CB 19.000 19.000 18.151 0.849 RESID 12 (A): H 8.040 8.040 8.257 -0.217 RESID 13 (L): N 120.350 120.350 118.867 1.483 RESID 13 (L): CA 55.470 55.470 57.105 -1.635 RESID 13 (L): CB 42.440 42.440 41.579 0.861 RESID 13 (L): H 7.950 7.950 8.053 -0.103 RESID 14 (A): N 123.150 123.150 120.960 2.190 RESID 14 (A): CA 52.730 52.730 53.170 -0.440 RESID 14 (A): CB 19.030 19.030 18.330 0.700 RESID 14 (A): H 8.080 8.080 7.626 0.454 RESID 15 (A): N 120.980 120.980 121.334 -0.354 RESID 15 (A): CA 52.310 52.310 52.918 -0.608 RESID 15 (A): CB 19.290 19.290 19.731 -0.441 RESID 15 (A): H 7.910 7.910 7.362 0.548 RESID 16 (L): N 119.930 119.930 118.047 1.883 RESID 16 (L): CA 54.920 54.920 54.963 -0.043 RESID 16 (L): CB 42.680 42.680 44.858 -2.179 RESID 16 (L): H 7.930 7.930 7.955 -0.025 RESID 17 (I): N 120.950 120.950 127.386 -6.436 RESID 17 (I): CA 60.460 60.460 61.530 -1.070 RESID 17 (I): CB 38.880 38.880 37.541 1.339 RESID 17 (I): H 7.890 7.890 8.548 -0.658 RESID 18 (K): N 126.800 126.800 129.847 -3.047 RESID 18 (K): CA 54.060 54.060 53.739 0.321 RESID 18 (K): CB 33.020 33.020 33.464 -0.444 RESID 18 (K): H 8.290 8.290 8.307 -0.017 RESID 19 (P): CA 62.240 62.240 62.566 -0.325 RESID 19 (P): CB 32.290 32.290 31.043 1.247 RESID 20 (K): N 123.270 123.270 121.123 2.147 RESID 20 (K): CA 52.670 52.670 54.964 -2.294 RESID 20 (K): CB 41.780 41.780 35.190 6.590 RESID 20 (K): H 8.280 8.280 7.753 0.527 RESID 21 (Q): CA 61.790 61.790 54.988 6.802 RESID 21 (Q): CB 30.590 30.590 29.715 0.875 RESID 22 (I): N 122.790 122.790 123.077 -0.287 RESID 22 (I): CA 56.170 56.170 59.989 -3.820 RESID 22 (I): H 8.340 8.340 8.653 -0.313 RESID 23 (K): N 124.810 124.810 125.923 -1.113 RESID 23 (K): H 8.330 8.330 8.061 0.269 RESID 24 (P): CA 61.150 61.150 62.814 -1.664 RESID 24 (P): CB 31.220 31.220 30.739 0.480 RESID 25 (P): CA 59.110 59.110 63.202 -4.092 RESID 26 (L): N 121.710 121.710 122.445 -0.735 RESID 26 (L): CA 55.960 55.960 53.017 2.943 RESID 26 (L): CB 32.940 32.940 41.047 -8.107 RESID 26 (L): H 8.400 8.400 8.596 -0.196 RESID 27 (P): CA 62.730 62.730 64.844 -2.114 RESID 27 (P): CB 32.410 32.410 31.635 0.775 RESID 28 (S): N 115.780 115.780 115.099 0.681 RESID 28 (S): CA 58.020 58.020 59.283 -1.263 RESID 28 (S): CB 64.150 64.150 63.528 0.623 RESID 28 (S): H 8.340 8.340 8.011 0.329 RESID 29 (V): N 121.980 121.980 119.932 2.048 RESID 29 (V): CA 62.160 62.160 61.455 0.705 RESID 29 (V): CB 32.930 32.930 32.926 0.004 RESID 29 (V): H 8.120 8.120 7.891 0.229 RESID 30 (R): CA 56.100 56.100 55.784 0.316 RESID 30 (R): CB 31.130 31.130 30.444 0.686 RESID 31 (K): N 112.500 112.500 121.653 -9.153 RESID 31 (K): CA 56.860 56.860 55.385 1.475 RESID 31 (K): CB 29.500 29.500 36.097 -6.597 RESID 31 (K): H 7.820 7.820 8.011 -0.191 RESID 32 (L): N 119.340 119.340 120.619 -1.279 RESID 32 (L): CA 52.900 52.900 54.697 -1.797 RESID 32 (L): CB 38.860 38.860 42.280 -3.420 RESID 32 (L): H 8.090 8.090 8.454 -0.364 RESID 33 (T): N 114.030 114.030 116.790 -2.760 RESID 33 (T): CA 61.510 61.510 61.259 0.251 RESID 33 (T): CB 69.990 69.990 70.355 -0.365 RESID 33 (T): H 8.030 8.030 8.135 -0.105 RESID 34 (E): N 123.520 123.520 120.772 2.748 RESID 34 (E): CA 55.710 55.710 56.002 -0.292 RESID 34 (E): CB 30.860 30.860 31.619 -0.759 RESID 34 (E): H 8.360 8.360 8.513 -0.153 RESID 35 (D): CA 58.420 58.420 55.053 3.366 RESID 35 (D): CB 38.800 38.800 41.520 -2.720 RESID 36 (R): N 120.190 120.190 118.792 1.398 RESID 36 (R): CA 56.980 56.980 56.337 0.643 RESID 36 (R): CB 29.500 29.500 32.390 -2.890 RESID 36 (R): H 8.030 8.030 8.197 -0.167 N HA C CA CB H RESID 8 (L): 0.690 ----- ----- -1.783 1.331 -0.003 RESID 9 (Q): 1.471 ----- ----- -2.371 1.027 -0.323 RESID 10 (Y): ----- ----- ----- ----- -7.153 ----- RESID 11 (L): 2.667 ----- ----- -2.156 0.318 -0.044 RESID 12 (A): 2.252 ----- ----- -2.265 0.849 -0.217 RESID 13 (L): 1.483 ----- ----- -1.635 0.861 -0.103 RESID 14 (A): 2.190 ----- ----- -0.440 0.700 0.454 RESID 15 (A): -0.354 ----- ----- -0.608 -0.441 0.548 RESID 16 (L): 1.883 ----- ----- -0.043 -2.179 -0.025 RESID 17 (I): -6.436 ----- ----- -1.070 1.339 -0.658 RESID 18 (K): -3.047 ----- ----- 0.321 -0.444 -0.017 RESID 19 (P): ----- ----- ----- -0.325 1.247 ----- RESID 20 (K): 2.147 ----- ----- -2.294 6.590 0.527 RESID 21 (Q): ----- ----- ----- 6.802 0.875 ----- RESID 22 (I): -0.287 ----- ----- -3.820 ----- -0.313 RESID 23 (K): -1.113 ----- ----- ----- ----- 0.269 RESID 24 (P): ----- ----- ----- -1.664 0.480 ----- RESID 25 (P): ----- ----- ----- -4.092 ----- ----- RESID 26 (L): -0.735 ----- ----- 2.943 -8.107 -0.196 RESID 27 (P): ----- ----- ----- -2.114 0.775 ----- RESID 28 (S): 0.681 ----- ----- -1.263 0.623 0.329 RESID 29 (V): 2.048 ----- ----- 0.705 0.004 0.229 RESID 30 (R): ----- ----- ----- 0.316 0.686 ----- RESID 31 (K): -9.153 ----- ----- 1.475 -6.597 -0.191 RESID 32 (L): -1.279 ----- ----- -1.797 -3.420 -0.364 RESID 33 (T): -2.760 ----- ----- 0.251 -0.365 -0.105 RESID 34 (E): 2.748 ----- ----- -0.292 -0.759 -0.153 RESID 35 (D): ----- ----- ----- 3.366 -2.720 ----- RESID 36 (R): 1.398 ----- ----- 0.643 -2.890 -0.167 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 22 Average Difference: 0.239 +/- 3.021 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.291 ppm Count: 28 Average Difference: 0.556 +/- 2.263 ppm DATA CS_STAT_INFO CB RMS: 3.038 ppm Count: 27 Average Difference: 0.599 +/- 3.036 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 22 Average Difference: 0.024 +/- 0.306 ppm