For BMRB entry 17867: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 120.850 0.378 RESID 316 (D): HA 4.550 4.550 4.461 0.089 RESID 316 (D): C 177.400 177.400 177.584 -0.184 RESID 316 (D): CA 54.770 54.770 53.312 1.458 RESID 316 (D): CB 41.030 41.030 42.605 -1.575 RESID 316 (D): H 8.199 8.199 8.546 -0.347 RESID 317 (V): N 121.668 121.668 120.630 1.038 RESID 317 (V): HA 3.310 3.310 3.626 -0.316 RESID 317 (V): C 175.800 175.800 177.319 -1.519 RESID 317 (V): CA 64.710 64.710 66.312 -1.602 RESID 317 (V): CB 31.040 31.040 31.968 -0.928 RESID 317 (V): H 8.096 8.096 8.298 -0.202 RESID 318 (W): N 121.197 121.197 120.881 0.316 RESID 318 (W): HA 4.260 4.260 4.065 0.195 RESID 318 (W): C 177.500 177.500 177.170 0.330 RESID 318 (W): CA 59.610 59.610 62.102 -2.492 RESID 318 (W): CB 28.820 28.820 29.200 -0.380 RESID 318 (W): H 7.706 7.706 8.669 -0.963 RESID 319 (E): N 117.895 117.895 118.013 -0.118 RESID 319 (E): HA 4.050 4.050 3.894 0.156 RESID 319 (E): C 178.500 178.500 178.515 -0.015 RESID 319 (E): CA 58.300 58.300 59.108 -0.808 RESID 319 (E): CB 29.260 29.260 29.236 0.024 RESID 319 (E): H 7.604 7.604 8.200 -0.596 RESID 320 (I): N 119.002 119.002 119.921 -0.919 RESID 320 (I): HA 3.680 3.680 3.719 -0.039 RESID 320 (I): C 179.300 179.300 177.967 1.333 RESID 320 (I): CA 64.350 64.350 64.721 -0.371 RESID 320 (I): CB 37.940 37.940 38.142 -0.202 RESID 320 (I): H 7.428 7.428 8.110 -0.682 RESID 321 (L): N 119.705 119.705 119.524 0.181 RESID 321 (L): HA 3.850 3.850 3.886 -0.036 RESID 321 (L): C 178.600 178.600 178.274 0.326 RESID 321 (L): CA 57.590 57.590 57.950 -0.360 RESID 321 (L): CB 41.990 41.990 40.522 1.468 RESID 321 (L): H 8.231 8.231 8.440 -0.209 RESID 322 (R): N 116.816 116.816 116.971 -0.155 RESID 322 (R): HA 3.790 3.790 3.779 0.011 RESID 322 (R): C 177.500 177.500 177.567 -0.067 RESID 322 (R): CA 59.180 59.180 58.556 0.624 RESID 322 (R): CB 29.930 29.930 29.850 0.080 RESID 322 (R): H 8.068 8.068 7.397 0.671 RESID 323 (Q): N 114.097 114.097 115.437 -1.340 RESID 323 (Q): HA 4.420 4.420 4.370 0.050 RESID 323 (Q): C 175.300 175.300 175.548 -0.248 RESID 323 (Q): CA 55.190 55.190 55.582 -0.392 RESID 323 (Q): CB 29.880 29.880 30.926 -1.046 RESID 323 (Q): H 7.275 7.275 7.581 -0.306 RESID 324 (A): N 124.443 124.443 124.143 0.300 RESID 324 (A): HA 4.660 4.660 4.590 0.070 RESID 324 (A): C 174.300 174.300 175.514 -1.214 RESID 324 (A): CA 50.400 50.400 50.069 0.331 RESID 324 (A): CB 18.930 18.930 18.831 0.100 RESID 324 (A): H 7.634 7.634 7.775 -0.141 RESID 326 (P): HA 3.820 3.820 2.632 1.188 RESID 326 (P): C 178.300 178.300 177.942 0.358 RESID 326 (P): CA 63.730 63.730 64.454 -0.724 RESID 326 (P): CB 31.790 31.790 31.427 0.363 RESID 327 (S): N 111.738 111.738 113.147 -1.409 RESID 327 (S): HA 4.100 4.100 4.251 -0.151 RESID 327 (S): C 175.800 175.800 175.502 0.298 RESID 327 (S): CA 60.170 60.170 60.170 -0.000 RESID 327 (S): CB 62.070 62.070 62.786 -0.716 RESID 327 (S): H 7.938 7.938 7.964 -0.026 RESID 328 (E): N 119.807 119.807 119.557 0.250 RESID 328 (E): HA 4.530 4.530 4.518 0.012 RESID 328 (E): C 176.500 176.500 176.525 -0.025 RESID 328 (E): CA 55.560 55.560 55.456 0.104 RESID 328 (E): CB 30.710 30.710 30.070 0.640 RESID 328 (E): H 8.201 8.201 7.492 0.709 RESID 329 (Y): N 118.008 118.008 119.987 -1.979 RESID 329 (Y): HA 4.200 4.200 4.071 0.129 RESID 329 (Y): C 177.300 177.300 177.742 -0.442 RESID 329 (Y): CA 58.690 58.690 59.899 -1.209 RESID 329 (Y): CB 37.030 37.030 37.917 -0.887 RESID 329 (Y): H 7.458 7.458 7.314 0.144 RESID 330 (E): N 117.216 117.216 118.468 -1.252 RESID 330 (E): HA 3.870 3.870 3.485 0.385 RESID 330 (E): C 178.500 178.500 178.416 0.084 RESID 330 (E): CA 60.390 60.390 59.578 0.812 RESID 330 (E): CB 28.900 28.900 28.926 -0.026 RESID 330 (E): H 8.679 8.679 8.597 0.082 RESID 331 (R): N 121.169 121.169 118.441 2.728 RESID 331 (R): HA 4.130 4.130 4.050 0.080 RESID 331 (R): C 178.900 178.900 178.707 0.193 RESID 331 (R): CA 59.360 59.360 59.250 0.110 RESID 331 (R): CB 41.060 41.060 30.014 11.046 RESID 331 (R): H 8.201 8.201 8.068 0.133 RESID 332 (I): N 120.544 120.544 119.608 0.936 RESID 332 (I): HA 3.830 3.830 3.987 -0.157 RESID 332 (I): C 178.400 178.400 177.781 0.619 RESID 332 (I): CA 64.920 64.920 62.685 2.235 RESID 332 (I): CB 38.310 38.310 37.061 1.249 RESID 332 (I): H 8.320 8.320 8.097 0.223 RESID 333 (A): N 122.141 122.141 123.865 -1.724 RESID 333 (A): HA 3.820 3.820 4.072 -0.252 RESID 333 (A): C 179.500 179.500 180.015 -0.515 RESID 333 (A): CA 55.640 55.640 55.390 0.250 RESID 333 (A): CB 18.240 18.240 18.418 -0.178 RESID 333 (A): H 8.709 8.709 7.882 0.827 RESID 334 (F): N 118.102 118.102 116.569 1.533 RESID 334 (F): HA 4.350 4.350 4.438 -0.088 RESID 334 (F): C 179.400 179.400 179.077 0.323 RESID 334 (F): CA 60.710 60.710 58.266 2.444 RESID 334 (F): CB 38.870 38.870 37.788 1.082 RESID 334 (F): H 8.275 8.275 8.345 -0.070 RESID 335 (Q): N 119.590 119.590 119.725 -0.135 RESID 335 (Q): HA 3.890 3.890 4.141 -0.251 RESID 335 (Q): C 176.900 176.900 176.783 0.117 RESID 335 (Q): CA 58.130 58.130 58.136 -0.006 RESID 335 (Q): CB 28.400 28.400 28.394 0.006 RESID 335 (Q): H 8.382 8.382 8.050 0.332 RESID 336 (H): N 114.779 114.779 116.028 -1.249 RESID 336 (H): HA 4.500 4.500 4.768 -0.268 RESID 336 (H): C 174.800 174.800 174.779 0.021 RESID 336 (H): CA 56.640 56.640 55.737 0.903 RESID 336 (H): CB 30.340 30.340 30.114 0.226 RESID 336 (H): H 7.753 7.753 7.767 -0.014 RESID 337 (G): N 108.669 108.669 107.724 0.945 RESID 337 (G): C 174.400 174.400 174.174 0.226 RESID 337 (G): CA 46.440 46.440 45.541 0.898 RESID 337 (G): H 7.698 7.698 7.706 -0.008 RESID 338 (V): N 120.862 120.862 122.016 -1.154 RESID 338 (V): HA 4.000 4.000 4.241 -0.241 RESID 338 (V): C 175.900 175.900 176.043 -0.143 RESID 338 (V): CA 62.460 62.460 62.316 0.144 RESID 338 (V): CB 32.060 32.060 32.160 -0.099 RESID 338 (V): H 8.216 8.216 8.235 -0.019 RESID 339 (T): N 117.786 117.786 117.683 0.103 RESID 339 (T): HA 4.340 4.340 4.557 -0.217 RESID 339 (T): C 174.800 174.800 175.093 -0.293 RESID 339 (T): CA 62.500 62.500 63.330 -0.830 RESID 339 (T): CB 69.300 69.300 69.514 -0.214 RESID 339 (T): H 8.285 8.285 8.607 -0.322 RESID 340 (D): N 122.147 122.147 124.001 -1.854 RESID 340 (D): HA 4.280 4.280 4.796 -0.516 RESID 340 (D): C 175.800 175.800 176.320 -0.520 RESID 340 (D): CA 52.440 52.440 52.954 -0.514 RESID 340 (D): CB 40.020 40.020 39.898 0.122 RESID 340 (D): H 8.068 8.068 8.050 0.018 RESID 341 (L): N 125.614 125.614 125.993 -0.379 RESID 341 (L): HA 3.960 3.960 4.081 -0.121 RESID 341 (L): C 178.200 178.200 177.874 0.326 RESID 341 (L): CA 57.540 57.540 57.235 0.305 RESID 341 (L): CB 41.720 41.720 42.310 -0.590 RESID 341 (L): H 8.520 8.520 7.824 0.696 RESID 342 (R): N 118.141 118.141 118.902 -0.761 RESID 342 (R): HA 3.930 3.930 3.976 -0.046 RESID 342 (R): C 179.500 179.500 178.825 0.675 RESID 342 (R): CA 59.560 59.560 59.618 -0.058 RESID 342 (R): CB 29.550 29.550 29.592 -0.042 RESID 342 (R): H 8.501 8.501 8.512 -0.011 RESID 343 (G): N 108.347 108.347 107.205 1.142 RESID 343 (G): C 176.300 176.300 176.007 0.293 RESID 343 (G): CA 46.940 46.940 46.746 0.194 RESID 343 (G): H 8.353 8.353 8.849 -0.496 RESID 344 (M): N 122.736 122.736 121.964 0.772 RESID 344 (M): HA 4.170 4.170 4.308 -0.138 RESID 344 (M): C 177.800 177.800 178.082 -0.282 RESID 344 (M): CA 58.620 58.620 57.429 1.191 RESID 344 (M): CB 32.780 32.780 32.482 0.298 RESID 344 (M): H 7.984 7.984 7.731 0.253 RESID 345 (L): N 118.666 118.666 119.032 -0.366 RESID 345 (L): HA 3.990 3.990 3.908 0.082 RESID 345 (L): C 179.400 179.400 178.808 0.592 RESID 345 (L): CA 57.640 57.640 57.199 0.441 RESID 345 (L): CB 41.180 41.180 41.221 -0.041 RESID 345 (L): H 8.340 8.340 8.493 -0.153 RESID 346 (K): N 119.190 119.190 120.224 -1.034 RESID 346 (K): HA 4.040 4.040 4.068 -0.028 RESID 346 (K): C 179.000 179.000 178.639 0.361 RESID 346 (K): CA 59.140 59.140 59.306 -0.167 RESID 346 (K): CB 32.340 32.340 32.238 0.102 RESID 346 (K): H 7.786 7.786 8.114 -0.328 RESID 347 (R): N 119.664 119.664 117.842 1.822 RESID 347 (R): HA 4.080 4.080 4.226 -0.146 RESID 347 (R): C 178.600 178.600 178.854 -0.254 RESID 347 (R): CA 58.370 58.370 58.645 -0.275 RESID 347 (R): CB 30.120 30.120 30.462 -0.342 RESID 347 (R): H 7.786 7.786 7.921 -0.135 RESID 348 (L): N 120.259 120.259 121.279 -1.020 RESID 348 (L): HA 4.130 4.130 4.149 -0.019 RESID 348 (L): C 178.500 178.500 177.153 1.347 RESID 348 (L): CA 57.000 57.000 57.447 -0.447 RESID 348 (L): CB 42.110 42.110 42.340 -0.230 RESID 348 (L): H 8.199 8.199 8.127 0.072 N HA C CA CB H RESID 317 (V): 1.038 -0.316 -1.519 -1.602 -0.928 -0.202 RESID 318 (W): 0.316 0.195 0.330 -2.492 -0.380 -0.963 RESID 319 (E): -0.118 0.156 -0.015 -0.808 0.024 -0.596 RESID 320 (I): -0.919 -0.039 1.333 -0.371 -0.202 -0.682 RESID 321 (L): 0.181 -0.036 0.326 -0.360 1.468 -0.209 RESID 322 (R): -0.155 0.011 -0.067 0.624 0.080 0.671 RESID 323 (Q): -1.340 0.050 -0.248 -0.392 -1.046 -0.306 RESID 324 (A): 0.300 0.070 -1.214 0.331 0.100 -0.141 RESID 326 (P): ----- 1.188 0.358 -0.724 0.363 ----- RESID 327 (S): -1.409 -0.151 0.298 -0.000 -0.716 -0.026 RESID 328 (E): 0.250 0.012 -0.025 0.104 0.640 0.709 RESID 329 (Y): -1.979 0.129 -0.442 -1.209 -0.887 0.144 RESID 330 (E): -1.252 0.385 0.084 0.812 -0.026 0.082 RESID 331 (R): 2.728 0.080 0.193 0.110 11.046 0.133 RESID 332 (I): 0.936 -0.157 0.619 2.235 1.249 0.223 RESID 333 (A): -1.724 -0.252 -0.515 0.250 -0.178 0.827 RESID 334 (F): 1.533 -0.088 0.323 2.444 1.082 -0.070 RESID 335 (Q): -0.135 -0.251 0.117 -0.006 0.006 0.332 RESID 336 (H): -1.249 -0.268 0.021 0.903 0.226 -0.014 RESID 337 (G): 0.945 ----- 0.226 0.898 ----- -0.008 RESID 338 (V): -1.154 -0.241 -0.143 0.144 -0.099 -0.019 RESID 339 (T): 0.103 -0.217 -0.293 -0.830 -0.214 -0.322 RESID 340 (D): -1.854 -0.516 -0.520 -0.514 0.122 0.018 RESID 341 (L): -0.379 -0.121 0.326 0.305 -0.590 0.696 RESID 342 (R): -0.761 -0.046 0.675 -0.058 -0.042 -0.011 RESID 343 (G): 1.142 ----- 0.293 0.194 ----- -0.496 RESID 344 (M): 0.772 -0.138 -0.282 1.191 0.298 0.253 RESID 345 (L): -0.366 0.082 0.592 0.441 -0.041 -0.153 RESID 346 (K): -1.034 -0.028 0.361 -0.167 0.102 -0.328 RESID 347 (R): 1.822 -0.146 -0.254 -0.275 -0.342 -0.135 RESID 348 (L): -1.020 -0.019 1.347 -0.447 -0.230 0.072 DATA CS_STAT_INFO N RMS: 1.146 ppm Count: 31 Average Difference: 0.142 +/- 1.156 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 34 Average Difference: -0.007 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.576 ppm Count: 32 Average Difference: -0.066 +/- 0.581 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 32 Average Difference: -0.068 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 2.115 ppm Count: 30 Average Difference: -0.310 +/- 2.127 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 31 Average Difference: 0.028 +/- 0.406 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 120.593 0.635 RESID 316 (D): HA 4.550 4.550 4.710 -0.160 RESID 316 (D): C 177.400 177.400 176.797 0.603 RESID 316 (D): CA 54.770 54.770 53.443 1.327 RESID 316 (D): CB 41.030 41.030 41.592 -0.562 RESID 316 (D): H 8.199 8.199 8.759 -0.560 RESID 317 (V): N 121.668 121.668 120.735 0.933 RESID 317 (V): HA 3.310 3.310 2.991 0.319 RESID 317 (V): C 175.800 175.800 176.916 -1.116 RESID 317 (V): CA 64.710 64.710 65.256 -0.546 RESID 317 (V): CB 31.040 31.040 31.911 -0.871 RESID 317 (V): H 8.096 8.096 8.449 -0.353 RESID 318 (W): N 121.197 121.197 117.672 3.525 RESID 318 (W): HA 4.260 4.260 4.337 -0.077 RESID 318 (W): C 177.500 177.500 176.784 0.716 RESID 318 (W): CA 59.610 59.610 58.805 0.805 RESID 318 (W): CB 28.820 28.820 28.369 0.451 RESID 318 (W): H 7.706 7.706 8.146 -0.440 RESID 319 (E): N 117.895 117.895 120.401 -2.506 RESID 319 (E): HA 4.050 4.050 3.766 0.284 RESID 319 (E): C 178.500 178.500 177.573 0.927 RESID 319 (E): CA 58.300 58.300 58.634 -0.334 RESID 319 (E): CB 29.260 29.260 28.509 0.751 RESID 319 (E): H 7.604 7.604 7.049 0.555 RESID 320 (I): N 119.002 119.002 118.381 0.621 RESID 320 (I): HA 3.680 3.680 3.906 -0.226 RESID 320 (I): C 179.300 179.300 177.607 1.693 RESID 320 (I): CA 64.350 64.350 61.958 2.393 RESID 320 (I): CB 37.940 37.940 37.744 0.196 RESID 320 (I): H 7.428 7.428 7.352 0.076 RESID 321 (L): N 119.705 119.705 120.698 -0.993 RESID 321 (L): HA 3.850 3.850 3.843 0.007 RESID 321 (L): C 178.600 178.600 179.058 -0.458 RESID 321 (L): CA 57.590 57.590 58.199 -0.609 RESID 321 (L): CB 41.990 41.990 40.919 1.071 RESID 321 (L): H 8.231 8.231 8.288 -0.057 RESID 322 (R): N 116.816 116.816 117.187 -0.371 RESID 322 (R): HA 3.790 3.790 4.147 -0.357 RESID 322 (R): C 177.500 177.500 177.582 -0.082 RESID 322 (R): CA 59.180 59.180 58.206 0.974 RESID 322 (R): CB 29.930 29.930 30.059 -0.129 RESID 322 (R): H 8.068 8.068 7.809 0.259 RESID 323 (Q): N 114.097 114.097 116.403 -2.306 RESID 323 (Q): HA 4.420 4.420 4.380 0.040 RESID 323 (Q): C 175.300 175.300 176.151 -0.851 RESID 323 (Q): CA 55.190 55.190 56.442 -1.252 RESID 323 (Q): CB 29.880 29.880 30.614 -0.734 RESID 323 (Q): H 7.275 7.275 7.497 -0.222 RESID 324 (A): N 124.443 124.443 124.703 -0.260 RESID 324 (A): HA 4.660 4.660 4.643 0.017 RESID 324 (A): C 174.300 174.300 174.835 -0.535 RESID 324 (A): CA 50.400 50.400 50.381 0.019 RESID 324 (A): CB 18.930 18.930 18.855 0.075 RESID 324 (A): H 7.634 7.634 8.088 -0.454 RESID 326 (P): HA 3.820 3.820 2.338 1.482 RESID 326 (P): C 178.300 178.300 177.565 0.735 RESID 326 (P): CA 63.730 63.730 64.341 -0.611 RESID 326 (P): CB 31.790 31.790 31.354 0.437 RESID 327 (S): N 111.738 111.738 113.904 -2.166 RESID 327 (S): HA 4.100 4.100 4.254 -0.154 RESID 327 (S): C 175.800 175.800 175.564 0.236 RESID 327 (S): CA 60.170 60.170 60.308 -0.138 RESID 327 (S): CB 62.070 62.070 62.465 -0.395 RESID 327 (S): H 7.938 7.938 8.031 -0.093 RESID 328 (E): N 119.807 119.807 119.680 0.127 RESID 328 (E): HA 4.530 4.530 4.556 -0.026 RESID 328 (E): C 176.500 176.500 177.237 -0.737 RESID 328 (E): CA 55.560 55.560 55.903 -0.343 RESID 328 (E): CB 30.710 30.710 29.501 1.209 RESID 328 (E): H 8.201 8.201 7.671 0.530 RESID 329 (Y): N 118.008 118.008 120.111 -2.103 RESID 329 (Y): HA 4.200 4.200 4.078 0.122 RESID 329 (Y): C 177.300 177.300 177.478 -0.178 RESID 329 (Y): CA 58.690 58.690 59.507 -0.817 RESID 329 (Y): CB 37.030 37.030 37.591 -0.561 RESID 329 (Y): H 7.458 7.458 7.305 0.153 RESID 330 (E): N 117.216 117.216 119.350 -2.134 RESID 330 (E): HA 3.870 3.870 3.683 0.187 RESID 330 (E): C 178.500 178.500 178.664 -0.164 RESID 330 (E): CA 60.390 60.390 59.441 0.949 RESID 330 (E): CB 28.900 28.900 29.082 -0.182 RESID 330 (E): H 8.679 8.679 8.586 0.093 RESID 331 (R): N 121.169 121.169 118.424 2.745 RESID 331 (R): HA 4.130 4.130 4.012 0.118 RESID 331 (R): C 178.900 178.900 179.099 -0.199 RESID 331 (R): CA 59.360 59.360 58.450 0.910 RESID 331 (R): CB 41.060 41.060 30.294 10.766 RESID 331 (R): H 8.201 8.201 7.466 0.735 RESID 332 (I): N 120.544 120.544 120.688 -0.144 RESID 332 (I): HA 3.830 3.830 3.715 0.115 RESID 332 (I): C 178.400 178.400 177.625 0.775 RESID 332 (I): CA 64.920 64.920 65.117 -0.197 RESID 332 (I): CB 38.310 38.310 37.750 0.560 RESID 332 (I): H 8.320 8.320 8.157 0.163 RESID 333 (A): N 122.141 122.141 122.808 -0.667 RESID 333 (A): HA 3.820 3.820 4.050 -0.230 RESID 333 (A): C 179.500 179.500 179.740 -0.240 RESID 333 (A): CA 55.640 55.640 55.298 0.342 RESID 333 (A): CB 18.240 18.240 18.337 -0.097 RESID 333 (A): H 8.709 8.709 7.894 0.815 RESID 334 (F): N 118.102 118.102 117.354 0.748 RESID 334 (F): HA 4.350 4.350 4.390 -0.040 RESID 334 (F): C 179.400 179.400 179.156 0.244 RESID 334 (F): CA 60.710 60.710 58.322 2.388 RESID 334 (F): CB 38.870 38.870 37.673 1.197 RESID 334 (F): H 8.275 8.275 7.665 0.610 RESID 335 (Q): N 119.590 119.590 119.904 -0.314 RESID 335 (Q): HA 3.890 3.890 4.161 -0.271 RESID 335 (Q): C 176.900 176.900 176.812 0.088 RESID 335 (Q): CA 58.130 58.130 58.167 -0.037 RESID 335 (Q): CB 28.400 28.400 28.529 -0.129 RESID 335 (Q): H 8.382 8.382 8.300 0.082 RESID 336 (H): N 114.779 114.779 115.420 -0.641 RESID 336 (H): HA 4.500 4.500 4.732 -0.232 RESID 336 (H): C 174.800 174.800 174.908 -0.108 RESID 336 (H): CA 56.640 56.640 55.507 1.133 RESID 336 (H): CB 30.340 30.340 30.190 0.150 RESID 336 (H): H 7.753 7.753 7.711 0.042 RESID 337 (G): N 108.669 108.669 108.103 0.566 RESID 337 (G): C 174.400 174.400 174.532 -0.132 RESID 337 (G): CA 46.440 46.440 45.512 0.928 RESID 337 (G): H 7.698 7.698 7.676 0.022 RESID 338 (V): N 120.862 120.862 121.984 -1.122 RESID 338 (V): HA 4.000 4.000 4.148 -0.148 RESID 338 (V): C 175.900 175.900 176.060 -0.160 RESID 338 (V): CA 62.460 62.460 62.824 -0.364 RESID 338 (V): CB 32.060 32.060 32.203 -0.143 RESID 338 (V): H 8.216 8.216 8.225 -0.009 RESID 339 (T): N 117.786 117.786 117.748 0.038 RESID 339 (T): HA 4.340 4.340 4.436 -0.096 RESID 339 (T): C 174.800 174.800 174.796 0.004 RESID 339 (T): CA 62.500 62.500 62.763 -0.263 RESID 339 (T): CB 69.300 69.300 69.520 -0.220 RESID 339 (T): H 8.285 8.285 8.525 -0.240 RESID 340 (D): N 122.147 122.147 123.737 -1.590 RESID 340 (D): HA 4.280 4.280 4.819 -0.539 RESID 340 (D): C 175.800 175.800 176.229 -0.429 RESID 340 (D): CA 52.440 52.440 52.709 -0.269 RESID 340 (D): CB 40.020 40.020 40.341 -0.321 RESID 340 (D): H 8.068 8.068 7.902 0.166 RESID 341 (L): N 125.614 125.614 126.690 -1.076 RESID 341 (L): HA 3.960 3.960 4.033 -0.073 RESID 341 (L): C 178.200 178.200 177.940 0.260 RESID 341 (L): CA 57.540 57.540 57.490 0.050 RESID 341 (L): CB 41.720 41.720 42.368 -0.648 RESID 341 (L): H 8.520 8.520 7.822 0.698 RESID 342 (R): N 118.141 118.141 118.649 -0.508 RESID 342 (R): HA 3.930 3.930 3.976 -0.046 RESID 342 (R): C 179.500 179.500 178.857 0.643 RESID 342 (R): CA 59.560 59.560 59.279 0.282 RESID 342 (R): CB 29.550 29.550 29.599 -0.049 RESID 342 (R): H 8.501 8.501 8.484 0.017 RESID 343 (G): N 108.347 108.347 107.643 0.704 RESID 343 (G): C 176.300 176.300 176.113 0.187 RESID 343 (G): CA 46.940 46.940 47.068 -0.128 RESID 343 (G): H 8.353 8.353 8.932 -0.579 RESID 344 (M): N 122.736 122.736 120.156 2.580 RESID 344 (M): HA 4.170 4.170 4.351 -0.181 RESID 344 (M): C 177.800 177.800 178.246 -0.446 RESID 344 (M): CA 58.620 58.620 56.164 2.456 RESID 344 (M): CB 32.780 32.780 31.860 0.920 RESID 344 (M): H 7.984 7.984 7.473 0.511 RESID 345 (L): N 118.666 118.666 119.187 -0.521 RESID 345 (L): HA 3.990 3.990 3.982 0.008 RESID 345 (L): C 179.400 179.400 178.215 1.185 RESID 345 (L): CA 57.640 57.640 56.855 0.785 RESID 345 (L): CB 41.180 41.180 41.188 -0.008 RESID 345 (L): H 8.340 8.340 8.181 0.159 RESID 346 (K): N 119.190 119.190 117.717 1.473 RESID 346 (K): HA 4.040 4.040 4.139 -0.099 RESID 346 (K): C 179.000 179.000 179.181 -0.181 RESID 346 (K): CA 59.140 59.140 58.581 0.559 RESID 346 (K): CB 32.340 32.340 32.283 0.057 RESID 346 (K): H 7.786 7.786 7.882 -0.096 RESID 347 (R): N 119.664 119.664 119.334 0.330 RESID 347 (R): HA 4.080 4.080 4.012 0.068 RESID 347 (R): C 178.600 178.600 177.295 1.305 RESID 347 (R): CA 58.370 58.370 57.612 0.758 RESID 347 (R): CB 30.120 30.120 29.151 0.969 RESID 347 (R): H 7.786 7.786 7.533 0.253 RESID 348 (L): N 120.259 120.259 117.472 2.787 RESID 348 (L): HA 4.130 4.130 4.118 0.012 RESID 348 (L): C 178.500 178.500 176.849 1.651 RESID 348 (L): CA 57.000 57.000 56.248 0.752 RESID 348 (L): CB 42.110 42.110 41.860 0.250 RESID 348 (L): H 8.199 8.199 7.576 0.623 N HA C CA CB H RESID 317 (V): 0.933 0.319 -1.116 -0.546 -0.871 -0.353 RESID 318 (W): 3.525 -0.077 0.716 0.805 0.451 -0.440 RESID 319 (E): -2.506 0.284 0.927 -0.334 0.751 0.555 RESID 320 (I): 0.621 -0.226 1.693 2.393 0.196 0.076 RESID 321 (L): -0.993 0.007 -0.458 -0.609 1.071 -0.057 RESID 322 (R): -0.371 -0.357 -0.082 0.974 -0.129 0.259 RESID 323 (Q): -2.306 0.040 -0.851 -1.252 -0.734 -0.222 RESID 324 (A): -0.260 0.017 -0.535 0.019 0.075 -0.454 RESID 326 (P): ----- 1.482 0.735 -0.611 0.437 ----- RESID 327 (S): -2.166 -0.154 0.236 -0.138 -0.395 -0.093 RESID 328 (E): 0.127 -0.026 -0.737 -0.343 1.209 0.530 RESID 329 (Y): -2.103 0.122 -0.178 -0.817 -0.561 0.153 RESID 330 (E): -2.134 0.187 -0.164 0.949 -0.182 0.093 RESID 331 (R): 2.745 0.118 -0.199 0.910 10.766 0.735 RESID 332 (I): -0.144 0.115 0.775 -0.197 0.560 0.163 RESID 333 (A): -0.667 -0.230 -0.240 0.342 -0.097 0.815 RESID 334 (F): 0.748 -0.040 0.244 2.388 1.197 0.610 RESID 335 (Q): -0.314 -0.271 0.088 -0.037 -0.129 0.082 RESID 336 (H): -0.641 -0.232 -0.108 1.133 0.150 0.042 RESID 337 (G): 0.566 ----- -0.132 0.928 ----- 0.022 RESID 338 (V): -1.122 -0.148 -0.160 -0.364 -0.143 -0.009 RESID 339 (T): 0.038 -0.096 0.004 -0.263 -0.220 -0.240 RESID 340 (D): -1.590 -0.539 -0.429 -0.269 -0.321 0.166 RESID 341 (L): -1.076 -0.073 0.260 0.050 -0.648 0.698 RESID 342 (R): -0.508 -0.046 0.643 0.282 -0.049 0.017 RESID 343 (G): 0.704 ----- 0.187 -0.128 ----- -0.579 RESID 344 (M): 2.580 -0.181 -0.446 2.456 0.920 0.511 RESID 345 (L): -0.521 0.008 1.185 0.785 -0.008 0.159 RESID 346 (K): 1.473 -0.099 -0.181 0.559 0.057 -0.096 RESID 347 (R): 0.330 0.068 1.305 0.758 0.969 0.253 RESID 348 (L): 2.787 0.012 1.651 0.752 0.250 0.623 DATA CS_STAT_INFO N RMS: 1.531 ppm Count: 31 Average Difference: 0.052 +/- 1.555 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 34 Average Difference: -0.026 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.704 ppm Count: 32 Average Difference: -0.164 +/- 0.696 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 32 Average Difference: -0.372 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 2.049 ppm Count: 30 Average Difference: -0.467 +/- 2.029 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 31 Average Difference: -0.112 +/- 0.386 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 121.472 -0.244 RESID 316 (D): HA 4.550 4.550 4.652 -0.102 RESID 316 (D): C 177.400 177.400 176.724 0.676 RESID 316 (D): CA 54.770 54.770 53.182 1.588 RESID 316 (D): CB 41.030 41.030 41.583 -0.553 RESID 316 (D): H 8.199 8.199 8.537 -0.338 RESID 317 (V): N 121.668 121.668 120.622 1.046 RESID 317 (V): HA 3.310 3.310 3.043 0.267 RESID 317 (V): C 175.800 175.800 176.686 -0.886 RESID 317 (V): CA 64.710 64.710 65.219 -0.509 RESID 317 (V): CB 31.040 31.040 31.994 -0.954 RESID 317 (V): H 8.096 8.096 8.296 -0.200 RESID 318 (W): N 121.197 121.197 117.683 3.514 RESID 318 (W): HA 4.260 4.260 4.383 -0.123 RESID 318 (W): C 177.500 177.500 176.598 0.902 RESID 318 (W): CA 59.610 59.610 58.887 0.723 RESID 318 (W): CB 28.820 28.820 28.364 0.456 RESID 318 (W): H 7.706 7.706 7.693 0.013 RESID 319 (E): N 117.895 117.895 122.084 -4.189 RESID 319 (E): HA 4.050 4.050 3.799 0.251 RESID 319 (E): C 178.500 178.500 177.832 0.668 RESID 319 (E): CA 58.300 58.300 58.616 -0.316 RESID 319 (E): CB 29.260 29.260 28.894 0.366 RESID 319 (E): H 7.604 7.604 6.848 0.756 RESID 320 (I): N 119.002 119.002 118.873 0.129 RESID 320 (I): HA 3.680 3.680 3.902 -0.222 RESID 320 (I): C 179.300 179.300 178.037 1.263 RESID 320 (I): CA 64.350 64.350 62.836 1.514 RESID 320 (I): CB 37.940 37.940 37.716 0.224 RESID 320 (I): H 7.428 7.428 7.878 -0.450 RESID 321 (L): N 119.705 119.705 119.432 0.273 RESID 321 (L): HA 3.850 3.850 3.794 0.056 RESID 321 (L): C 178.600 178.600 178.297 0.303 RESID 321 (L): CA 57.590 57.590 57.537 0.053 RESID 321 (L): CB 41.990 41.990 41.187 0.803 RESID 321 (L): H 8.231 8.231 7.588 0.643 RESID 322 (R): N 116.816 116.816 117.287 -0.471 RESID 322 (R): HA 3.790 3.790 3.974 -0.184 RESID 322 (R): C 177.500 177.500 178.177 -0.677 RESID 322 (R): CA 59.180 59.180 58.683 0.497 RESID 322 (R): CB 29.930 29.930 30.429 -0.499 RESID 322 (R): H 8.068 8.068 7.633 0.435 RESID 323 (Q): N 114.097 114.097 115.167 -1.070 RESID 323 (Q): HA 4.420 4.420 4.435 -0.015 RESID 323 (Q): C 175.300 175.300 175.747 -0.447 RESID 323 (Q): CA 55.190 55.190 55.574 -0.384 RESID 323 (Q): CB 29.880 29.880 30.751 -0.871 RESID 323 (Q): H 7.275 7.275 7.678 -0.403 RESID 324 (A): N 124.443 124.443 125.200 -0.757 RESID 324 (A): HA 4.660 4.660 4.714 -0.054 RESID 324 (A): C 174.300 174.300 175.021 -0.721 RESID 324 (A): CA 50.400 50.400 50.562 -0.162 RESID 324 (A): CB 18.930 18.930 18.840 0.090 RESID 324 (A): H 7.634 7.634 7.796 -0.162 RESID 326 (P): HA 3.820 3.820 2.566 1.254 RESID 326 (P): C 178.300 178.300 177.634 0.666 RESID 326 (P): CA 63.730 63.730 64.487 -0.757 RESID 326 (P): CB 31.790 31.790 31.462 0.328 RESID 327 (S): N 111.738 111.738 112.596 -0.858 RESID 327 (S): HA 4.100 4.100 4.218 -0.118 RESID 327 (S): C 175.800 175.800 175.421 0.379 RESID 327 (S): CA 60.170 60.170 60.202 -0.032 RESID 327 (S): CB 62.070 62.070 62.454 -0.384 RESID 327 (S): H 7.938 7.938 8.025 -0.087 RESID 328 (E): N 119.807 119.807 119.362 0.445 RESID 328 (E): HA 4.530 4.530 4.539 -0.009 RESID 328 (E): C 176.500 176.500 177.429 -0.929 RESID 328 (E): CA 55.560 55.560 56.029 -0.468 RESID 328 (E): CB 30.710 30.710 29.626 1.084 RESID 328 (E): H 8.201 8.201 7.580 0.621 RESID 329 (Y): N 118.008 118.008 119.934 -1.926 RESID 329 (Y): HA 4.200 4.200 4.053 0.147 RESID 329 (Y): C 177.300 177.300 177.559 -0.259 RESID 329 (Y): CA 58.690 58.690 59.833 -1.143 RESID 329 (Y): CB 37.030 37.030 37.543 -0.513 RESID 329 (Y): H 7.458 7.458 7.307 0.151 RESID 330 (E): N 117.216 117.216 119.545 -2.329 RESID 330 (E): HA 3.870 3.870 3.468 0.402 RESID 330 (E): C 178.500 178.500 178.465 0.035 RESID 330 (E): CA 60.390 60.390 60.081 0.309 RESID 330 (E): CB 28.900 28.900 29.271 -0.371 RESID 330 (E): H 8.679 8.679 8.697 -0.018 RESID 331 (R): N 121.169 121.169 118.243 2.926 RESID 331 (R): HA 4.130 4.130 4.107 0.023 RESID 331 (R): C 178.900 178.900 179.201 -0.301 RESID 331 (R): CA 59.360 59.360 58.799 0.561 RESID 331 (R): CB 41.060 41.060 30.196 10.864 RESID 331 (R): H 8.201 8.201 7.552 0.649 RESID 332 (I): N 120.544 120.544 120.462 0.082 RESID 332 (I): HA 3.830 3.830 3.756 0.074 RESID 332 (I): C 178.400 178.400 177.654 0.746 RESID 332 (I): CA 64.920 64.920 65.002 -0.082 RESID 332 (I): CB 38.310 38.310 37.887 0.423 RESID 332 (I): H 8.320 8.320 8.363 -0.043 RESID 333 (A): N 122.141 122.141 122.903 -0.762 RESID 333 (A): HA 3.820 3.820 4.071 -0.251 RESID 333 (A): C 179.500 179.500 179.908 -0.408 RESID 333 (A): CA 55.640 55.640 55.258 0.382 RESID 333 (A): CB 18.240 18.240 18.359 -0.119 RESID 333 (A): H 8.709 8.709 7.991 0.718 RESID 334 (F): N 118.102 118.102 117.010 1.092 RESID 334 (F): HA 4.350 4.350 4.435 -0.085 RESID 334 (F): C 179.400 179.400 179.095 0.305 RESID 334 (F): CA 60.710 60.710 58.176 2.534 RESID 334 (F): CB 38.870 38.870 37.740 1.130 RESID 334 (F): H 8.275 8.275 7.753 0.522 RESID 335 (Q): N 119.590 119.590 119.949 -0.359 RESID 335 (Q): HA 3.890 3.890 4.137 -0.247 RESID 335 (Q): C 176.900 176.900 176.775 0.125 RESID 335 (Q): CA 58.130 58.130 58.136 -0.006 RESID 335 (Q): CB 28.400 28.400 28.384 0.016 RESID 335 (Q): H 8.382 8.382 8.069 0.313 RESID 336 (H): N 114.779 114.779 115.618 -0.839 RESID 336 (H): HA 4.500 4.500 4.711 -0.211 RESID 336 (H): C 174.800 174.800 175.107 -0.307 RESID 336 (H): CA 56.640 56.640 55.566 1.075 RESID 336 (H): CB 30.340 30.340 30.113 0.227 RESID 336 (H): H 7.753 7.753 7.677 0.076 RESID 337 (G): N 108.669 108.669 108.033 0.636 RESID 337 (G): C 174.400 174.400 174.407 -0.007 RESID 337 (G): CA 46.440 46.440 45.499 0.941 RESID 337 (G): H 7.698 7.698 7.808 -0.110 RESID 338 (V): N 120.862 120.862 121.457 -0.595 RESID 338 (V): HA 4.000 4.000 4.312 -0.312 RESID 338 (V): C 175.900 175.900 175.954 -0.054 RESID 338 (V): CA 62.460 62.460 61.901 0.559 RESID 338 (V): CB 32.060 32.060 32.627 -0.567 RESID 338 (V): H 8.216 8.216 8.185 0.031 RESID 339 (T): N 117.786 117.786 117.079 0.707 RESID 339 (T): HA 4.340 4.340 4.560 -0.220 RESID 339 (T): C 174.800 174.800 174.894 -0.094 RESID 339 (T): CA 62.500 62.500 62.869 -0.369 RESID 339 (T): CB 69.300 69.300 69.531 -0.231 RESID 339 (T): H 8.285 8.285 8.566 -0.281 RESID 340 (D): N 122.147 122.147 123.886 -1.739 RESID 340 (D): HA 4.280 4.280 4.780 -0.500 RESID 340 (D): C 175.800 175.800 176.254 -0.454 RESID 340 (D): CA 52.440 52.440 53.017 -0.577 RESID 340 (D): CB 40.020 40.020 39.805 0.215 RESID 340 (D): H 8.068 8.068 8.026 0.042 RESID 341 (L): N 125.614 125.614 125.870 -0.256 RESID 341 (L): HA 3.960 3.960 4.084 -0.124 RESID 341 (L): C 178.200 178.200 177.802 0.398 RESID 341 (L): CA 57.540 57.540 57.295 0.245 RESID 341 (L): CB 41.720 41.720 42.261 -0.541 RESID 341 (L): H 8.520 8.520 7.830 0.690 RESID 342 (R): N 118.141 118.141 119.101 -0.960 RESID 342 (R): HA 3.930 3.930 3.984 -0.054 RESID 342 (R): C 179.500 179.500 178.825 0.675 RESID 342 (R): CA 59.560 59.560 59.636 -0.076 RESID 342 (R): CB 29.550 29.550 29.578 -0.028 RESID 342 (R): H 8.501 8.501 8.523 -0.022 RESID 343 (G): N 108.347 108.347 107.304 1.043 RESID 343 (G): C 176.300 176.300 175.927 0.373 RESID 343 (G): CA 46.940 46.940 46.681 0.259 RESID 343 (G): H 8.353 8.353 8.791 -0.438 RESID 344 (M): N 122.736 122.736 122.261 0.475 RESID 344 (M): HA 4.170 4.170 4.259 -0.089 RESID 344 (M): C 177.800 177.800 178.029 -0.229 RESID 344 (M): CA 58.620 58.620 57.499 1.121 RESID 344 (M): CB 32.780 32.780 32.440 0.341 RESID 344 (M): H 7.984 7.984 7.779 0.205 RESID 345 (L): N 118.666 118.666 118.807 -0.141 RESID 345 (L): HA 3.990 3.990 3.861 0.129 RESID 345 (L): C 179.400 179.400 178.748 0.652 RESID 345 (L): CA 57.640 57.640 57.452 0.188 RESID 345 (L): CB 41.180 41.180 41.273 -0.093 RESID 345 (L): H 8.340 8.340 8.507 -0.167 RESID 346 (K): N 119.190 119.190 120.885 -1.695 RESID 346 (K): HA 4.040 4.040 4.018 0.022 RESID 346 (K): C 179.000 179.000 178.534 0.466 RESID 346 (K): CA 59.140 59.140 59.154 -0.014 RESID 346 (K): CB 32.340 32.340 32.251 0.089 RESID 346 (K): H 7.786 7.786 7.989 -0.203 RESID 347 (R): N 119.664 119.664 117.624 2.040 RESID 347 (R): HA 4.080 4.080 4.104 -0.024 RESID 347 (R): C 178.600 178.600 178.277 0.323 RESID 347 (R): CA 58.370 58.370 58.480 -0.110 RESID 347 (R): CB 30.120 30.120 30.552 -0.431 RESID 347 (R): H 7.786 7.786 7.909 -0.123 RESID 348 (L): N 120.259 120.259 119.766 0.493 RESID 348 (L): HA 4.130 4.130 4.134 -0.004 RESID 348 (L): C 178.500 178.500 177.971 0.529 RESID 348 (L): CA 57.000 57.000 56.331 0.669 RESID 348 (L): CB 42.110 42.110 42.297 -0.187 RESID 348 (L): H 8.199 8.199 7.667 0.532 N HA C CA CB H RESID 317 (V): 1.046 0.267 -0.886 -0.509 -0.954 -0.200 RESID 318 (W): 3.514 -0.123 0.902 0.723 0.456 0.013 RESID 319 (E): -4.189 0.251 0.668 -0.316 0.366 0.756 RESID 320 (I): 0.129 -0.222 1.263 1.514 0.224 -0.450 RESID 321 (L): 0.273 0.056 0.303 0.053 0.803 0.643 RESID 322 (R): -0.471 -0.184 -0.677 0.497 -0.499 0.435 RESID 323 (Q): -1.070 -0.015 -0.447 -0.384 -0.871 -0.403 RESID 324 (A): -0.757 -0.054 -0.721 -0.162 0.090 -0.162 RESID 326 (P): ----- 1.254 0.666 -0.757 0.328 ----- RESID 327 (S): -0.858 -0.118 0.379 -0.032 -0.384 -0.087 RESID 328 (E): 0.445 -0.009 -0.929 -0.468 1.084 0.621 RESID 329 (Y): -1.926 0.147 -0.259 -1.143 -0.513 0.151 RESID 330 (E): -2.329 0.402 0.035 0.309 -0.371 -0.018 RESID 331 (R): 2.926 0.023 -0.301 0.561 10.864 0.649 RESID 332 (I): 0.082 0.074 0.746 -0.082 0.423 -0.043 RESID 333 (A): -0.762 -0.251 -0.408 0.382 -0.119 0.718 RESID 334 (F): 1.092 -0.085 0.305 2.534 1.130 0.522 RESID 335 (Q): -0.359 -0.247 0.125 -0.006 0.016 0.313 RESID 336 (H): -0.839 -0.211 -0.307 1.075 0.227 0.076 RESID 337 (G): 0.636 ----- -0.007 0.941 ----- -0.110 RESID 338 (V): -0.595 -0.312 -0.054 0.559 -0.567 0.031 RESID 339 (T): 0.707 -0.220 -0.094 -0.369 -0.231 -0.281 RESID 340 (D): -1.739 -0.500 -0.454 -0.577 0.215 0.042 RESID 341 (L): -0.256 -0.124 0.398 0.245 -0.541 0.690 RESID 342 (R): -0.960 -0.054 0.675 -0.076 -0.028 -0.022 RESID 343 (G): 1.043 ----- 0.373 0.259 ----- -0.438 RESID 344 (M): 0.475 -0.089 -0.229 1.121 0.341 0.205 RESID 345 (L): -0.141 0.129 0.652 0.188 -0.093 -0.167 RESID 346 (K): -1.695 0.022 0.466 -0.014 0.089 -0.203 RESID 347 (R): 2.040 -0.024 0.323 -0.110 -0.431 -0.123 RESID 348 (L): 0.493 -0.004 0.529 0.669 -0.187 0.532 DATA CS_STAT_INFO N RMS: 1.483 ppm Count: 31 Average Difference: 0.138 +/- 1.501 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 34 Average Difference: -0.004 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.558 ppm Count: 32 Average Difference: -0.116 +/- 0.554 ppm DATA CS_STAT_INFO CA RMS: 0.789 ppm Count: 32 Average Difference: -0.257 +/- 0.758 ppm DATA CS_STAT_INFO CB RMS: 2.047 ppm Count: 30 Average Difference: -0.344 +/- 2.053 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 31 Average Difference: -0.108 +/- 0.377 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 120.959 0.269 RESID 316 (D): HA 4.550 4.550 4.536 0.014 RESID 316 (D): C 177.400 177.400 177.138 0.262 RESID 316 (D): CA 54.770 54.770 53.544 1.226 RESID 316 (D): CB 41.030 41.030 42.258 -1.228 RESID 316 (D): H 8.199 8.199 8.136 0.063 RESID 317 (V): N 121.668 121.668 119.564 2.104 RESID 317 (V): HA 3.310 3.310 3.548 -0.238 RESID 317 (V): C 175.800 175.800 177.703 -1.903 RESID 317 (V): CA 64.710 64.710 65.655 -0.945 RESID 317 (V): CB 31.040 31.040 32.060 -1.020 RESID 317 (V): H 8.096 8.096 8.661 -0.565 RESID 318 (W): N 121.197 121.197 118.743 2.454 RESID 318 (W): HA 4.260 4.260 4.324 -0.064 RESID 318 (W): C 177.500 177.500 177.042 0.458 RESID 318 (W): CA 59.610 59.610 59.251 0.359 RESID 318 (W): CB 28.820 28.820 28.351 0.469 RESID 318 (W): H 7.706 7.706 8.145 -0.439 RESID 319 (E): N 117.895 117.895 120.951 -3.056 RESID 319 (E): HA 4.050 4.050 3.786 0.264 RESID 319 (E): C 178.500 178.500 178.119 0.381 RESID 319 (E): CA 58.300 58.300 58.389 -0.089 RESID 319 (E): CB 29.260 29.260 28.585 0.675 RESID 319 (E): H 7.604 7.604 7.074 0.530 RESID 320 (I): N 119.002 119.002 119.902 -0.900 RESID 320 (I): HA 3.680 3.680 3.753 -0.073 RESID 320 (I): C 179.300 179.300 178.313 0.987 RESID 320 (I): CA 64.350 64.350 64.677 -0.327 RESID 320 (I): CB 37.940 37.940 38.166 -0.226 RESID 320 (I): H 7.428 7.428 7.790 -0.362 RESID 321 (L): N 119.705 119.705 118.925 0.780 RESID 321 (L): HA 3.850 3.850 4.213 -0.363 RESID 321 (L): C 178.600 178.600 179.075 -0.475 RESID 321 (L): CA 57.590 57.590 56.632 0.958 RESID 321 (L): CB 41.990 41.990 40.523 1.467 RESID 321 (L): H 8.231 8.231 8.179 0.052 RESID 322 (R): N 116.816 116.816 120.261 -3.445 RESID 322 (R): HA 3.790 3.790 3.987 -0.197 RESID 322 (R): C 177.500 177.500 177.663 -0.163 RESID 322 (R): CA 59.180 59.180 59.270 -0.090 RESID 322 (R): CB 29.930 29.930 30.038 -0.108 RESID 322 (R): H 8.068 8.068 7.579 0.489 RESID 323 (Q): N 114.097 114.097 116.204 -2.107 RESID 323 (Q): HA 4.420 4.420 4.498 -0.078 RESID 323 (Q): C 175.300 175.300 175.614 -0.314 RESID 323 (Q): CA 55.190 55.190 55.424 -0.234 RESID 323 (Q): CB 29.880 29.880 29.753 0.127 RESID 323 (Q): H 7.275 7.275 7.778 -0.503 RESID 324 (A): N 124.443 124.443 124.464 -0.021 RESID 324 (A): HA 4.660 4.660 4.661 -0.001 RESID 324 (A): C 174.300 174.300 175.193 -0.893 RESID 324 (A): CA 50.400 50.400 49.801 0.599 RESID 324 (A): CB 18.930 18.930 18.677 0.253 RESID 324 (A): H 7.634 7.634 7.457 0.177 RESID 326 (P): HA 3.820 3.820 2.663 1.157 RESID 326 (P): C 178.300 178.300 177.921 0.379 RESID 326 (P): CA 63.730 63.730 64.889 -1.159 RESID 326 (P): CB 31.790 31.790 31.404 0.386 RESID 327 (S): N 111.738 111.738 111.097 0.641 RESID 327 (S): HA 4.100 4.100 4.220 -0.120 RESID 327 (S): C 175.800 175.800 175.675 0.125 RESID 327 (S): CA 60.170 60.170 60.729 -0.559 RESID 327 (S): CB 62.070 62.070 62.501 -0.430 RESID 327 (S): H 7.938 7.938 8.134 -0.196 RESID 328 (E): N 119.807 119.807 120.151 -0.344 RESID 328 (E): HA 4.530 4.530 4.504 0.026 RESID 328 (E): C 176.500 176.500 177.690 -1.190 RESID 328 (E): CA 55.560 55.560 55.590 -0.030 RESID 328 (E): CB 30.710 30.710 29.043 1.667 RESID 328 (E): H 8.201 8.201 7.866 0.335 RESID 329 (Y): N 118.008 118.008 120.418 -2.410 RESID 329 (Y): HA 4.200 4.200 4.019 0.181 RESID 329 (Y): C 177.300 177.300 177.848 -0.548 RESID 329 (Y): CA 58.690 58.690 60.463 -1.773 RESID 329 (Y): CB 37.030 37.030 37.620 -0.590 RESID 329 (Y): H 7.458 7.458 7.307 0.151 RESID 330 (E): N 117.216 117.216 117.913 -0.697 RESID 330 (E): HA 3.870 3.870 3.589 0.281 RESID 330 (E): C 178.500 178.500 178.454 0.046 RESID 330 (E): CA 60.390 60.390 59.119 1.271 RESID 330 (E): CB 28.900 28.900 28.814 0.086 RESID 330 (E): H 8.679 8.679 8.619 0.060 RESID 331 (R): N 121.169 121.169 119.061 2.108 RESID 331 (R): HA 4.130 4.130 4.038 0.092 RESID 331 (R): C 178.900 178.900 179.143 -0.243 RESID 331 (R): CA 59.360 59.360 58.940 0.421 RESID 331 (R): CB 41.060 41.060 30.245 10.815 RESID 331 (R): H 8.201 8.201 7.788 0.413 RESID 332 (I): N 120.544 120.544 119.592 0.952 RESID 332 (I): HA 3.830 3.830 3.798 0.032 RESID 332 (I): C 178.400 178.400 178.067 0.333 RESID 332 (I): CA 64.920 64.920 64.219 0.701 RESID 332 (I): CB 38.310 38.310 38.083 0.227 RESID 332 (I): H 8.320 8.320 8.170 0.150 RESID 333 (A): N 122.141 122.141 123.927 -1.786 RESID 333 (A): HA 3.820 3.820 4.194 -0.374 RESID 333 (A): C 179.500 179.500 179.607 -0.107 RESID 333 (A): CA 55.640 55.640 55.204 0.436 RESID 333 (A): CB 18.240 18.240 18.210 0.030 RESID 333 (A): H 8.709 8.709 7.842 0.867 RESID 334 (F): N 118.102 118.102 116.011 2.091 RESID 334 (F): HA 4.350 4.350 4.354 -0.004 RESID 334 (F): C 179.400 179.400 177.993 1.407 RESID 334 (F): CA 60.710 60.710 58.648 2.062 RESID 334 (F): CB 38.870 38.870 38.009 0.861 RESID 334 (F): H 8.275 8.275 8.164 0.111 RESID 335 (Q): N 119.590 119.590 116.332 3.258 RESID 335 (Q): HA 3.890 3.890 4.089 -0.199 RESID 335 (Q): C 176.900 176.900 176.993 -0.093 RESID 335 (Q): CA 58.130 58.130 57.591 0.539 RESID 335 (Q): CB 28.400 28.400 28.586 -0.186 RESID 335 (Q): H 8.382 8.382 7.640 0.742 RESID 336 (H): N 114.779 114.779 115.556 -0.777 RESID 336 (H): HA 4.500 4.500 4.762 -0.262 RESID 336 (H): C 174.800 174.800 175.321 -0.521 RESID 336 (H): CA 56.640 56.640 56.143 0.497 RESID 336 (H): CB 30.340 30.340 30.038 0.302 RESID 336 (H): H 7.753 7.753 7.614 0.139 RESID 337 (G): N 108.669 108.669 108.754 -0.085 RESID 337 (G): C 174.400 174.400 173.985 0.415 RESID 337 (G): CA 46.440 46.440 45.563 0.877 RESID 337 (G): H 7.698 7.698 7.711 -0.013 RESID 338 (V): N 120.862 120.862 121.693 -0.831 RESID 338 (V): HA 4.000 4.000 4.372 -0.372 RESID 338 (V): C 175.900 175.900 175.824 0.076 RESID 338 (V): CA 62.460 62.460 61.685 0.775 RESID 338 (V): CB 32.060 32.060 32.747 -0.687 RESID 338 (V): H 8.216 8.216 8.152 0.064 RESID 339 (T): N 117.786 117.786 116.754 1.032 RESID 339 (T): HA 4.340 4.340 4.706 -0.366 RESID 339 (T): C 174.800 174.800 174.704 0.096 RESID 339 (T): CA 62.500 62.500 62.452 0.048 RESID 339 (T): CB 69.300 69.300 69.630 -0.330 RESID 339 (T): H 8.285 8.285 8.589 -0.304 RESID 340 (D): N 122.147 122.147 124.033 -1.886 RESID 340 (D): HA 4.280 4.280 4.782 -0.502 RESID 340 (D): C 175.800 175.800 176.324 -0.524 RESID 340 (D): CA 52.440 52.440 53.007 -0.567 RESID 340 (D): CB 40.020 40.020 39.908 0.112 RESID 340 (D): H 8.068 8.068 7.984 0.084 RESID 341 (L): N 125.614 125.614 126.346 -0.732 RESID 341 (L): HA 3.960 3.960 4.097 -0.137 RESID 341 (L): C 178.200 178.200 177.841 0.359 RESID 341 (L): CA 57.540 57.540 57.158 0.382 RESID 341 (L): CB 41.720 41.720 42.287 -0.567 RESID 341 (L): H 8.520 8.520 7.822 0.698 RESID 342 (R): N 118.141 118.141 118.891 -0.750 RESID 342 (R): HA 3.930 3.930 3.950 -0.020 RESID 342 (R): C 179.500 179.500 178.779 0.721 RESID 342 (R): CA 59.560 59.560 59.557 0.003 RESID 342 (R): CB 29.550 29.550 29.557 -0.007 RESID 342 (R): H 8.501 8.501 8.450 0.051 RESID 343 (G): N 108.347 108.347 107.899 0.448 RESID 343 (G): C 176.300 176.300 176.327 -0.027 RESID 343 (G): CA 46.940 46.940 46.939 0.001 RESID 343 (G): H 8.353 8.353 8.842 -0.489 RESID 344 (M): N 122.736 122.736 121.159 1.577 RESID 344 (M): HA 4.170 4.170 4.288 -0.118 RESID 344 (M): C 177.800 177.800 178.625 -0.825 RESID 344 (M): CA 58.620 58.620 57.139 1.481 RESID 344 (M): CB 32.780 32.780 31.835 0.944 RESID 344 (M): H 7.984 7.984 7.600 0.384 RESID 345 (L): N 118.666 118.666 119.152 -0.486 RESID 345 (L): HA 3.990 3.990 3.919 0.071 RESID 345 (L): C 179.400 179.400 178.985 0.415 RESID 345 (L): CA 57.640 57.640 57.455 0.185 RESID 345 (L): CB 41.180 41.180 40.940 0.240 RESID 345 (L): H 8.340 8.340 8.575 -0.235 RESID 346 (K): N 119.190 119.190 120.128 -0.938 RESID 346 (K): HA 4.040 4.040 3.987 0.053 RESID 346 (K): C 179.000 179.000 178.393 0.607 RESID 346 (K): CA 59.140 59.140 59.143 -0.003 RESID 346 (K): CB 32.340 32.340 32.164 0.176 RESID 346 (K): H 7.786 7.786 8.154 -0.368 RESID 347 (R): N 119.664 119.664 117.620 2.044 RESID 347 (R): HA 4.080 4.080 3.726 0.354 RESID 347 (R): C 178.600 178.600 177.403 1.197 RESID 347 (R): CA 58.370 58.370 57.780 0.590 RESID 347 (R): CB 30.120 30.120 29.718 0.402 RESID 347 (R): H 7.786 7.786 7.582 0.204 RESID 348 (L): N 120.259 120.259 120.520 -0.261 RESID 348 (L): HA 4.130 4.130 4.258 -0.129 RESID 348 (L): C 178.500 178.500 177.108 1.392 RESID 348 (L): CA 57.000 57.000 56.747 0.253 RESID 348 (L): CB 42.110 42.110 42.725 -0.615 RESID 348 (L): H 8.199 8.199 7.609 0.590 N HA C CA CB H RESID 317 (V): 2.104 -0.238 -1.903 -0.945 -1.020 -0.565 RESID 318 (W): 2.454 -0.064 0.458 0.359 0.469 -0.439 RESID 319 (E): -3.056 0.264 0.381 -0.089 0.675 0.530 RESID 320 (I): -0.900 -0.073 0.987 -0.327 -0.226 -0.362 RESID 321 (L): 0.780 -0.363 -0.475 0.958 1.467 0.052 RESID 322 (R): -3.445 -0.197 -0.163 -0.090 -0.108 0.489 RESID 323 (Q): -2.107 -0.078 -0.314 -0.234 0.127 -0.503 RESID 324 (A): -0.021 -0.001 -0.893 0.599 0.253 0.177 RESID 326 (P): ----- 1.157 0.379 -1.159 0.386 ----- RESID 327 (S): 0.641 -0.120 0.125 -0.559 -0.430 -0.196 RESID 328 (E): -0.344 0.026 -1.190 -0.030 1.667 0.335 RESID 329 (Y): -2.410 0.181 -0.548 -1.773 -0.590 0.151 RESID 330 (E): -0.697 0.281 0.046 1.271 0.086 0.060 RESID 331 (R): 2.108 0.092 -0.243 0.421 10.815 0.413 RESID 332 (I): 0.952 0.032 0.333 0.701 0.227 0.150 RESID 333 (A): -1.786 -0.374 -0.107 0.436 0.030 0.867 RESID 334 (F): 2.091 -0.004 1.407 2.062 0.861 0.111 RESID 335 (Q): 3.258 -0.199 -0.093 0.539 -0.186 0.742 RESID 336 (H): -0.777 -0.262 -0.521 0.497 0.302 0.139 RESID 337 (G): -0.085 ----- 0.415 0.877 ----- -0.013 RESID 338 (V): -0.831 -0.372 0.076 0.775 -0.687 0.064 RESID 339 (T): 1.032 -0.366 0.096 0.048 -0.330 -0.304 RESID 340 (D): -1.886 -0.502 -0.524 -0.567 0.112 0.084 RESID 341 (L): -0.732 -0.137 0.359 0.382 -0.567 0.698 RESID 342 (R): -0.750 -0.020 0.721 0.003 -0.007 0.051 RESID 343 (G): 0.448 ----- -0.027 0.001 ----- -0.489 RESID 344 (M): 1.577 -0.118 -0.825 1.481 0.944 0.384 RESID 345 (L): -0.486 0.071 0.415 0.185 0.240 -0.235 RESID 346 (K): -0.938 0.053 0.607 -0.003 0.176 -0.368 RESID 347 (R): 2.044 0.354 1.197 0.590 0.402 0.204 RESID 348 (L): -0.261 -0.129 1.392 0.253 -0.615 0.590 DATA CS_STAT_INFO N RMS: 1.636 ppm Count: 31 Average Difference: 0.057 +/- 1.662 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 34 Average Difference: -0.005 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.711 ppm Count: 32 Average Difference: -0.057 +/- 0.720 ppm DATA CS_STAT_INFO CA RMS: 0.801 ppm Count: 32 Average Difference: -0.247 +/- 0.774 ppm DATA CS_STAT_INFO CB RMS: 2.076 ppm Count: 30 Average Difference: -0.442 +/- 2.063 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 31 Average Difference: -0.093 +/- 0.385 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 120.719 0.509 RESID 316 (D): HA 4.550 4.550 4.555 -0.005 RESID 316 (D): C 177.400 177.400 177.212 0.188 RESID 316 (D): CA 54.770 54.770 53.375 1.395 RESID 316 (D): CB 41.030 41.030 41.718 -0.688 RESID 316 (D): H 8.199 8.199 8.775 -0.576 RESID 317 (V): N 121.668 121.668 120.392 1.276 RESID 317 (V): HA 3.310 3.310 3.497 -0.187 RESID 317 (V): C 175.800 175.800 177.541 -1.741 RESID 317 (V): CA 64.710 64.710 66.399 -1.689 RESID 317 (V): CB 31.040 31.040 31.844 -0.804 RESID 317 (V): H 8.096 8.096 8.581 -0.485 RESID 318 (W): N 121.197 121.197 118.763 2.434 RESID 318 (W): HA 4.260 4.260 4.103 0.157 RESID 318 (W): C 177.500 177.500 177.458 0.042 RESID 318 (W): CA 59.610 59.610 59.858 -0.248 RESID 318 (W): CB 28.820 28.820 28.222 0.598 RESID 318 (W): H 7.706 7.706 7.816 -0.110 RESID 319 (E): N 117.895 117.895 120.479 -2.584 RESID 319 (E): HA 4.050 4.050 3.454 0.596 RESID 319 (E): C 178.500 178.500 178.802 -0.302 RESID 319 (E): CA 58.300 58.300 58.278 0.022 RESID 319 (E): CB 29.260 29.260 28.669 0.591 RESID 319 (E): H 7.604 7.604 6.975 0.629 RESID 320 (I): N 119.002 119.002 120.931 -1.929 RESID 320 (I): HA 3.680 3.680 3.672 0.008 RESID 320 (I): C 179.300 179.300 177.785 1.515 RESID 320 (I): CA 64.350 64.350 64.924 -0.574 RESID 320 (I): CB 37.940 37.940 37.910 0.029 RESID 320 (I): H 7.428 7.428 7.804 -0.376 RESID 321 (L): N 119.705 119.705 119.338 0.367 RESID 321 (L): HA 3.850 3.850 3.970 -0.120 RESID 321 (L): C 178.600 178.600 178.212 0.388 RESID 321 (L): CA 57.590 57.590 57.181 0.409 RESID 321 (L): CB 41.990 41.990 40.285 1.705 RESID 321 (L): H 8.231 8.231 8.360 -0.129 RESID 322 (R): N 116.816 116.816 118.119 -1.303 RESID 322 (R): HA 3.790 3.790 3.995 -0.205 RESID 322 (R): C 177.500 177.500 177.752 -0.252 RESID 322 (R): CA 59.180 59.180 58.856 0.324 RESID 322 (R): CB 29.930 29.930 30.157 -0.227 RESID 322 (R): H 8.068 8.068 7.357 0.711 RESID 323 (Q): N 114.097 114.097 115.653 -1.556 RESID 323 (Q): HA 4.420 4.420 4.396 0.024 RESID 323 (Q): C 175.300 175.300 175.720 -0.420 RESID 323 (Q): CA 55.190 55.190 55.734 -0.544 RESID 323 (Q): CB 29.880 29.880 30.740 -0.860 RESID 323 (Q): H 7.275 7.275 7.614 -0.339 RESID 324 (A): N 124.443 124.443 124.146 0.297 RESID 324 (A): HA 4.660 4.660 4.638 0.022 RESID 324 (A): C 174.300 174.300 175.418 -1.118 RESID 324 (A): CA 50.400 50.400 49.989 0.411 RESID 324 (A): CB 18.930 18.930 18.992 -0.062 RESID 324 (A): H 7.634 7.634 7.817 -0.183 RESID 326 (P): HA 3.820 3.820 2.632 1.188 RESID 326 (P): C 178.300 178.300 178.114 0.186 RESID 326 (P): CA 63.730 63.730 64.837 -1.107 RESID 326 (P): CB 31.790 31.790 31.410 0.380 RESID 327 (S): N 111.738 111.738 110.943 0.795 RESID 327 (S): HA 4.100 4.100 4.206 -0.106 RESID 327 (S): C 175.800 175.800 175.591 0.209 RESID 327 (S): CA 60.170 60.170 60.408 -0.239 RESID 327 (S): CB 62.070 62.070 62.747 -0.677 RESID 327 (S): H 7.938 7.938 8.093 -0.155 RESID 328 (E): N 119.807 119.807 119.506 0.301 RESID 328 (E): HA 4.530 4.530 4.511 0.019 RESID 328 (E): C 176.500 176.500 176.794 -0.294 RESID 328 (E): CA 55.560 55.560 55.457 0.103 RESID 328 (E): CB 30.710 30.710 30.014 0.696 RESID 328 (E): H 8.201 8.201 7.615 0.586 RESID 329 (Y): N 118.008 118.008 120.325 -2.317 RESID 329 (Y): HA 4.200 4.200 4.025 0.175 RESID 329 (Y): C 177.300 177.300 177.790 -0.490 RESID 329 (Y): CA 58.690 58.690 60.300 -1.610 RESID 329 (Y): CB 37.030 37.030 37.828 -0.798 RESID 329 (Y): H 7.458 7.458 7.432 0.026 RESID 330 (E): N 117.216 117.216 118.176 -0.960 RESID 330 (E): HA 3.870 3.870 3.619 0.251 RESID 330 (E): C 178.500 178.500 178.295 0.205 RESID 330 (E): CA 60.390 60.390 59.710 0.680 RESID 330 (E): CB 28.900 28.900 28.868 0.032 RESID 330 (E): H 8.679 8.679 8.676 0.003 RESID 331 (R): N 121.169 121.169 118.944 2.225 RESID 331 (R): HA 4.130 4.130 3.941 0.189 RESID 331 (R): C 178.900 178.900 179.008 -0.108 RESID 331 (R): CA 59.360 59.360 58.981 0.379 RESID 331 (R): CB 41.060 41.060 29.948 11.112 RESID 331 (R): H 8.201 8.201 7.902 0.299 RESID 332 (I): N 120.544 120.544 119.585 0.959 RESID 332 (I): HA 3.830 3.830 3.873 -0.043 RESID 332 (I): C 178.400 178.400 178.030 0.370 RESID 332 (I): CA 64.920 64.920 63.242 1.678 RESID 332 (I): CB 38.310 38.310 36.974 1.336 RESID 332 (I): H 8.320 8.320 8.180 0.140 RESID 333 (A): N 122.141 122.141 123.191 -1.050 RESID 333 (A): HA 3.820 3.820 4.094 -0.274 RESID 333 (A): C 179.500 179.500 179.961 -0.461 RESID 333 (A): CA 55.640 55.640 55.149 0.491 RESID 333 (A): CB 18.240 18.240 18.376 -0.136 RESID 333 (A): H 8.709 8.709 7.862 0.847 RESID 334 (F): N 118.102 118.102 116.220 1.882 RESID 334 (F): HA 4.350 4.350 4.277 0.073 RESID 334 (F): C 179.400 179.400 178.917 0.483 RESID 334 (F): CA 60.710 60.710 59.180 1.530 RESID 334 (F): CB 38.870 38.870 37.930 0.940 RESID 334 (F): H 8.275 8.275 8.150 0.125 RESID 335 (Q): N 119.590 119.590 117.606 1.984 RESID 335 (Q): HA 3.890 3.890 4.130 -0.240 RESID 335 (Q): C 176.900 176.900 176.699 0.201 RESID 335 (Q): CA 58.130 58.130 58.126 0.004 RESID 335 (Q): CB 28.400 28.400 28.494 -0.094 RESID 335 (Q): H 8.382 8.382 7.944 0.438 RESID 336 (H): N 114.779 114.779 114.915 -0.136 RESID 336 (H): HA 4.500 4.500 4.725 -0.225 RESID 336 (H): C 174.800 174.800 175.173 -0.373 RESID 336 (H): CA 56.640 56.640 55.405 1.235 RESID 336 (H): CB 30.340 30.340 30.231 0.109 RESID 336 (H): H 7.753 7.753 7.606 0.147 RESID 337 (G): N 108.669 108.669 108.401 0.268 RESID 337 (G): C 174.400 174.400 174.507 -0.107 RESID 337 (G): CA 46.440 46.440 45.573 0.867 RESID 337 (G): H 7.698 7.698 7.688 0.010 RESID 338 (V): N 120.862 120.862 121.592 -0.730 RESID 338 (V): HA 4.000 4.000 4.205 -0.205 RESID 338 (V): C 175.900 175.900 175.832 0.068 RESID 338 (V): CA 62.460 62.460 62.627 -0.167 RESID 338 (V): CB 32.060 32.060 32.380 -0.320 RESID 338 (V): H 8.216 8.216 8.275 -0.059 RESID 339 (T): N 117.786 117.786 116.907 0.879 RESID 339 (T): HA 4.340 4.340 4.486 -0.146 RESID 339 (T): C 174.800 174.800 175.002 -0.202 RESID 339 (T): CA 62.500 62.500 62.823 -0.323 RESID 339 (T): CB 69.300 69.300 69.673 -0.373 RESID 339 (T): H 8.285 8.285 8.563 -0.278 RESID 340 (D): N 122.147 122.147 123.975 -1.828 RESID 340 (D): HA 4.280 4.280 4.764 -0.484 RESID 340 (D): C 175.800 175.800 176.179 -0.379 RESID 340 (D): CA 52.440 52.440 52.903 -0.463 RESID 340 (D): CB 40.020 40.020 39.861 0.159 RESID 340 (D): H 8.068 8.068 8.010 0.058 RESID 341 (L): N 125.614 125.614 125.466 0.148 RESID 341 (L): HA 3.960 3.960 4.068 -0.108 RESID 341 (L): C 178.200 178.200 177.812 0.388 RESID 341 (L): CA 57.540 57.540 57.050 0.490 RESID 341 (L): CB 41.720 41.720 42.300 -0.580 RESID 341 (L): H 8.520 8.520 7.771 0.749 RESID 342 (R): N 118.141 118.141 118.892 -0.751 RESID 342 (R): HA 3.930 3.930 3.949 -0.019 RESID 342 (R): C 179.500 179.500 178.729 0.771 RESID 342 (R): CA 59.560 59.560 59.607 -0.047 RESID 342 (R): CB 29.550 29.550 29.537 0.013 RESID 342 (R): H 8.501 8.501 8.480 0.021 RESID 343 (G): N 108.347 108.347 107.489 0.858 RESID 343 (G): C 176.300 176.300 176.357 -0.057 RESID 343 (G): CA 46.940 46.940 46.886 0.054 RESID 343 (G): H 8.353 8.353 8.811 -0.458 RESID 344 (M): N 122.736 122.736 121.377 1.359 RESID 344 (M): HA 4.170 4.170 4.250 -0.080 RESID 344 (M): C 177.800 177.800 178.615 -0.815 RESID 344 (M): CA 58.620 58.620 57.503 1.117 RESID 344 (M): CB 32.780 32.780 31.757 1.023 RESID 344 (M): H 7.984 7.984 7.544 0.440 RESID 345 (L): N 118.666 118.666 119.448 -0.782 RESID 345 (L): HA 3.990 3.990 3.929 0.061 RESID 345 (L): C 179.400 179.400 179.093 0.307 RESID 345 (L): CA 57.640 57.640 57.789 -0.149 RESID 345 (L): CB 41.180 41.180 41.099 0.081 RESID 345 (L): H 8.340 8.340 8.239 0.101 RESID 346 (K): N 119.190 119.190 119.500 -0.310 RESID 346 (K): HA 4.040 4.040 4.028 0.012 RESID 346 (K): C 179.000 179.000 178.311 0.689 RESID 346 (K): CA 59.140 59.140 59.260 -0.120 RESID 346 (K): CB 32.340 32.340 32.152 0.188 RESID 346 (K): H 7.786 7.786 8.165 -0.379 RESID 347 (R): N 119.664 119.664 119.016 0.648 RESID 347 (R): HA 4.080 4.080 3.961 0.119 RESID 347 (R): C 178.600 178.600 177.873 0.727 RESID 347 (R): CA 58.370 58.370 58.302 0.068 RESID 347 (R): CB 30.120 30.120 30.145 -0.025 RESID 347 (R): H 7.786 7.786 7.778 0.008 RESID 348 (L): N 120.259 120.259 120.607 -0.348 RESID 348 (L): HA 4.130 4.130 4.456 -0.326 RESID 348 (L): C 178.500 178.500 177.246 1.254 RESID 348 (L): CA 57.000 57.000 57.132 -0.132 RESID 348 (L): CB 42.110 42.110 42.721 -0.611 RESID 348 (L): H 8.199 8.199 7.863 0.336 N HA C CA CB H RESID 317 (V): 1.276 -0.187 -1.741 -1.689 -0.804 -0.485 RESID 318 (W): 2.434 0.157 0.042 -0.248 0.598 -0.110 RESID 319 (E): -2.584 0.596 -0.302 0.022 0.591 0.629 RESID 320 (I): -1.929 0.008 1.515 -0.574 0.029 -0.376 RESID 321 (L): 0.367 -0.120 0.388 0.409 1.705 -0.129 RESID 322 (R): -1.303 -0.205 -0.252 0.324 -0.227 0.711 RESID 323 (Q): -1.556 0.024 -0.420 -0.544 -0.860 -0.339 RESID 324 (A): 0.297 0.022 -1.118 0.411 -0.062 -0.183 RESID 326 (P): ----- 1.188 0.186 -1.107 0.380 ----- RESID 327 (S): 0.795 -0.106 0.209 -0.239 -0.677 -0.155 RESID 328 (E): 0.301 0.019 -0.294 0.103 0.696 0.586 RESID 329 (Y): -2.317 0.175 -0.490 -1.610 -0.798 0.026 RESID 330 (E): -0.960 0.251 0.205 0.680 0.032 0.003 RESID 331 (R): 2.225 0.189 -0.108 0.379 11.112 0.299 RESID 332 (I): 0.959 -0.043 0.370 1.678 1.336 0.140 RESID 333 (A): -1.050 -0.274 -0.461 0.491 -0.136 0.847 RESID 334 (F): 1.882 0.073 0.483 1.530 0.940 0.125 RESID 335 (Q): 1.984 -0.240 0.201 0.004 -0.094 0.438 RESID 336 (H): -0.136 -0.225 -0.373 1.235 0.109 0.147 RESID 337 (G): 0.268 ----- -0.107 0.867 ----- 0.010 RESID 338 (V): -0.730 -0.205 0.068 -0.167 -0.320 -0.059 RESID 339 (T): 0.879 -0.146 -0.202 -0.323 -0.373 -0.278 RESID 340 (D): -1.828 -0.484 -0.379 -0.463 0.159 0.058 RESID 341 (L): 0.148 -0.108 0.388 0.490 -0.580 0.749 RESID 342 (R): -0.751 -0.019 0.771 -0.047 0.013 0.021 RESID 343 (G): 0.858 ----- -0.057 0.054 ----- -0.458 RESID 344 (M): 1.359 -0.080 -0.815 1.117 1.023 0.440 RESID 345 (L): -0.782 0.061 0.307 -0.149 0.081 0.101 RESID 346 (K): -0.310 0.012 0.689 -0.120 0.188 -0.379 RESID 347 (R): 0.648 0.119 0.727 0.068 -0.025 0.008 RESID 348 (L): -0.348 -0.326 1.254 -0.132 -0.611 0.336 DATA CS_STAT_INFO N RMS: 1.310 ppm Count: 31 Average Difference: -0.020 +/- 1.331 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 34 Average Difference: -0.027 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.627 ppm Count: 32 Average Difference: -0.027 +/- 0.637 ppm DATA CS_STAT_INFO CA RMS: 0.790 ppm Count: 32 Average Difference: -0.120 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 2.125 ppm Count: 30 Average Difference: -0.425 +/- 2.118 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 31 Average Difference: -0.069 +/- 0.382 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 120.862 0.366 RESID 316 (D): HA 4.550 4.550 4.559 -0.009 RESID 316 (D): C 177.400 177.400 177.270 0.130 RESID 316 (D): CA 54.770 54.770 53.062 1.708 RESID 316 (D): CB 41.030 41.030 42.453 -1.423 RESID 316 (D): H 8.199 8.199 8.703 -0.504 RESID 317 (V): N 121.668 121.668 119.685 1.983 RESID 317 (V): HA 3.310 3.310 3.412 -0.102 RESID 317 (V): C 175.800 175.800 177.505 -1.705 RESID 317 (V): CA 64.710 64.710 66.072 -1.361 RESID 317 (V): CB 31.040 31.040 31.820 -0.780 RESID 317 (V): H 8.096 8.096 8.625 -0.529 RESID 318 (W): N 121.197 121.197 118.300 2.897 RESID 318 (W): HA 4.260 4.260 4.217 0.043 RESID 318 (W): C 177.500 177.500 177.160 0.340 RESID 318 (W): CA 59.610 59.610 59.018 0.592 RESID 318 (W): CB 28.820 28.820 28.432 0.388 RESID 318 (W): H 7.706 7.706 8.379 -0.673 RESID 319 (E): N 117.895 117.895 120.824 -2.929 RESID 319 (E): HA 4.050 4.050 3.774 0.276 RESID 319 (E): C 178.500 178.500 177.892 0.608 RESID 319 (E): CA 58.300 58.300 58.342 -0.042 RESID 319 (E): CB 29.260 29.260 28.521 0.739 RESID 319 (E): H 7.604 7.604 7.126 0.478 RESID 320 (I): N 119.002 119.002 119.766 -0.764 RESID 320 (I): HA 3.680 3.680 3.769 -0.089 RESID 320 (I): C 179.300 179.300 177.837 1.463 RESID 320 (I): CA 64.350 64.350 64.974 -0.624 RESID 320 (I): CB 37.940 37.940 38.394 -0.454 RESID 320 (I): H 7.428 7.428 7.710 -0.282 RESID 321 (L): N 119.705 119.705 119.629 0.076 RESID 321 (L): HA 3.850 3.850 3.954 -0.104 RESID 321 (L): C 178.600 178.600 178.713 -0.113 RESID 321 (L): CA 57.590 57.590 57.548 0.042 RESID 321 (L): CB 41.990 41.990 40.728 1.262 RESID 321 (L): H 8.231 8.231 8.056 0.175 RESID 322 (R): N 116.816 116.816 118.315 -1.499 RESID 322 (R): HA 3.790 3.790 4.044 -0.254 RESID 322 (R): C 177.500 177.500 177.696 -0.196 RESID 322 (R): CA 59.180 59.180 58.960 0.220 RESID 322 (R): CB 29.930 29.930 30.194 -0.264 RESID 322 (R): H 8.068 8.068 7.554 0.514 RESID 323 (Q): N 114.097 114.097 115.585 -1.488 RESID 323 (Q): HA 4.420 4.420 4.423 -0.003 RESID 323 (Q): C 175.300 175.300 176.375 -1.075 RESID 323 (Q): CA 55.190 55.190 55.872 -0.682 RESID 323 (Q): CB 29.880 29.880 30.207 -0.327 RESID 323 (Q): H 7.275 7.275 7.601 -0.326 RESID 324 (A): N 124.443 124.443 125.624 -1.181 RESID 324 (A): HA 4.660 4.660 4.422 0.238 RESID 324 (A): C 174.300 174.300 175.154 -0.854 RESID 324 (A): CA 50.400 50.400 50.791 -0.391 RESID 324 (A): CB 18.930 18.930 18.846 0.084 RESID 324 (A): H 7.634 7.634 7.932 -0.298 RESID 326 (P): HA 3.820 3.820 2.685 1.135 RESID 326 (P): C 178.300 178.300 177.754 0.546 RESID 326 (P): CA 63.730 63.730 64.717 -0.987 RESID 326 (P): CB 31.790 31.790 31.433 0.357 RESID 327 (S): N 111.738 111.738 113.203 -1.465 RESID 327 (S): HA 4.100 4.100 4.276 -0.176 RESID 327 (S): C 175.800 175.800 175.571 0.229 RESID 327 (S): CA 60.170 60.170 60.357 -0.187 RESID 327 (S): CB 62.070 62.070 62.632 -0.562 RESID 327 (S): H 7.938 7.938 8.046 -0.108 RESID 328 (E): N 119.807 119.807 119.634 0.173 RESID 328 (E): HA 4.530 4.530 4.509 0.021 RESID 328 (E): C 176.500 176.500 176.688 -0.188 RESID 328 (E): CA 55.560 55.560 55.290 0.270 RESID 328 (E): CB 30.710 30.710 29.198 1.512 RESID 328 (E): H 8.201 8.201 7.646 0.555 RESID 329 (Y): N 118.008 118.008 119.979 -1.971 RESID 329 (Y): HA 4.200 4.200 4.062 0.138 RESID 329 (Y): C 177.300 177.300 177.719 -0.419 RESID 329 (Y): CA 58.690 58.690 59.755 -1.065 RESID 329 (Y): CB 37.030 37.030 37.581 -0.551 RESID 329 (Y): H 7.458 7.458 7.265 0.193 RESID 330 (E): N 117.216 117.216 118.751 -1.535 RESID 330 (E): HA 3.870 3.870 3.562 0.308 RESID 330 (E): C 178.500 178.500 178.366 0.134 RESID 330 (E): CA 60.390 60.390 59.869 0.521 RESID 330 (E): CB 28.900 28.900 28.882 0.018 RESID 330 (E): H 8.679 8.679 8.574 0.105 RESID 331 (R): N 121.169 121.169 119.358 1.811 RESID 331 (R): HA 4.130 4.130 4.083 0.047 RESID 331 (R): C 178.900 178.900 179.013 -0.113 RESID 331 (R): CA 59.360 59.360 58.912 0.448 RESID 331 (R): CB 41.060 41.060 30.006 11.054 RESID 331 (R): H 8.201 8.201 7.279 0.922 RESID 332 (I): N 120.544 120.544 119.921 0.623 RESID 332 (I): HA 3.830 3.830 3.866 -0.036 RESID 332 (I): C 178.400 178.400 178.024 0.376 RESID 332 (I): CA 64.920 64.920 63.445 1.475 RESID 332 (I): CB 38.310 38.310 36.856 1.454 RESID 332 (I): H 8.320 8.320 8.325 -0.005 RESID 333 (A): N 122.141 122.141 123.370 -1.229 RESID 333 (A): HA 3.820 3.820 4.109 -0.289 RESID 333 (A): C 179.500 179.500 179.961 -0.461 RESID 333 (A): CA 55.640 55.640 55.225 0.415 RESID 333 (A): CB 18.240 18.240 18.437 -0.197 RESID 333 (A): H 8.709 8.709 7.817 0.892 RESID 334 (F): N 118.102 118.102 116.883 1.219 RESID 334 (F): HA 4.350 4.350 4.336 0.014 RESID 334 (F): C 179.400 179.400 178.357 1.043 RESID 334 (F): CA 60.710 60.710 58.871 1.839 RESID 334 (F): CB 38.870 38.870 37.957 0.913 RESID 334 (F): H 8.275 8.275 8.047 0.228 RESID 335 (Q): N 119.590 119.590 118.234 1.356 RESID 335 (Q): HA 3.890 3.890 4.113 -0.223 RESID 335 (Q): C 176.900 176.900 176.949 -0.049 RESID 335 (Q): CA 58.130 58.130 57.854 0.276 RESID 335 (Q): CB 28.400 28.400 28.425 -0.025 RESID 335 (Q): H 8.382 8.382 8.034 0.348 RESID 336 (H): N 114.779 114.779 114.760 0.019 RESID 336 (H): HA 4.500 4.500 4.720 -0.220 RESID 336 (H): C 174.800 174.800 175.324 -0.524 RESID 336 (H): CA 56.640 56.640 55.649 0.991 RESID 336 (H): CB 30.340 30.340 30.742 -0.402 RESID 336 (H): H 7.753 7.753 7.639 0.114 RESID 337 (G): N 108.669 108.669 108.583 0.086 RESID 337 (G): C 174.400 174.400 174.400 0.000 RESID 337 (G): CA 46.440 46.440 45.382 1.058 RESID 337 (G): H 7.698 7.698 8.015 -0.317 RESID 338 (V): N 120.862 120.862 121.330 -0.468 RESID 338 (V): HA 4.000 4.000 4.092 -0.092 RESID 338 (V): C 175.900 175.900 176.183 -0.283 RESID 338 (V): CA 62.460 62.460 63.314 -0.854 RESID 338 (V): CB 32.060 32.060 32.174 -0.114 RESID 338 (V): H 8.216 8.216 8.256 -0.040 RESID 339 (T): N 117.786 117.786 117.901 -0.115 RESID 339 (T): HA 4.340 4.340 4.441 -0.101 RESID 339 (T): C 174.800 174.800 175.697 -0.897 RESID 339 (T): CA 62.500 62.500 62.605 -0.105 RESID 339 (T): CB 69.300 69.300 69.373 -0.073 RESID 339 (T): H 8.285 8.285 8.521 -0.236 RESID 340 (D): N 122.147 122.147 123.339 -1.192 RESID 340 (D): HA 4.280 4.280 4.882 -0.602 RESID 340 (D): C 175.800 175.800 175.940 -0.140 RESID 340 (D): CA 52.440 52.440 52.116 0.324 RESID 340 (D): CB 40.020 40.020 39.652 0.368 RESID 340 (D): H 8.068 8.068 8.442 -0.374 RESID 341 (L): N 125.614 125.614 125.105 0.509 RESID 341 (L): HA 3.960 3.960 4.042 -0.082 RESID 341 (L): C 178.200 178.200 177.867 0.333 RESID 341 (L): CA 57.540 57.540 57.387 0.153 RESID 341 (L): CB 41.720 41.720 42.346 -0.626 RESID 341 (L): H 8.520 8.520 7.593 0.927 RESID 342 (R): N 118.141 118.141 118.628 -0.487 RESID 342 (R): HA 3.930 3.930 3.996 -0.066 RESID 342 (R): C 179.500 179.500 178.774 0.726 RESID 342 (R): CA 59.560 59.560 59.357 0.203 RESID 342 (R): CB 29.550 29.550 29.542 0.008 RESID 342 (R): H 8.501 8.501 8.516 -0.015 RESID 343 (G): N 108.347 108.347 108.368 -0.021 RESID 343 (G): C 176.300 176.300 176.354 -0.054 RESID 343 (G): CA 46.940 46.940 46.975 -0.035 RESID 343 (G): H 8.353 8.353 8.743 -0.390 RESID 344 (M): N 122.736 122.736 121.134 1.602 RESID 344 (M): HA 4.170 4.170 4.253 -0.083 RESID 344 (M): C 177.800 177.800 178.597 -0.797 RESID 344 (M): CA 58.620 58.620 57.290 1.330 RESID 344 (M): CB 32.780 32.780 31.794 0.986 RESID 344 (M): H 7.984 7.984 7.723 0.261 RESID 345 (L): N 118.666 118.666 119.153 -0.487 RESID 345 (L): HA 3.990 3.990 3.948 0.042 RESID 345 (L): C 179.400 179.400 179.025 0.375 RESID 345 (L): CA 57.640 57.640 57.413 0.227 RESID 345 (L): CB 41.180 41.180 40.925 0.255 RESID 345 (L): H 8.340 8.340 8.270 0.070 RESID 346 (K): N 119.190 119.190 120.086 -0.896 RESID 346 (K): HA 4.040 4.040 4.011 0.029 RESID 346 (K): C 179.000 179.000 178.367 0.633 RESID 346 (K): CA 59.140 59.140 59.075 0.065 RESID 346 (K): CB 32.340 32.340 32.157 0.183 RESID 346 (K): H 7.786 7.786 8.195 -0.409 RESID 347 (R): N 119.664 119.664 118.070 1.594 RESID 347 (R): HA 4.080 4.080 3.732 0.348 RESID 347 (R): C 178.600 178.600 177.536 1.064 RESID 347 (R): CA 58.370 58.370 57.933 0.437 RESID 347 (R): CB 30.120 30.120 29.868 0.252 RESID 347 (R): H 7.786 7.786 7.619 0.167 RESID 348 (L): N 120.259 120.259 120.669 -0.410 RESID 348 (L): HA 4.130 4.130 4.272 -0.142 RESID 348 (L): C 178.500 178.500 177.256 1.244 RESID 348 (L): CA 57.000 57.000 56.624 0.376 RESID 348 (L): CB 42.110 42.110 42.555 -0.445 RESID 348 (L): H 8.199 8.199 7.701 0.498 N HA C CA CB H RESID 317 (V): 1.983 -0.102 -1.705 -1.361 -0.780 -0.529 RESID 318 (W): 2.897 0.043 0.340 0.592 0.388 -0.673 RESID 319 (E): -2.929 0.276 0.608 -0.042 0.739 0.478 RESID 320 (I): -0.764 -0.089 1.463 -0.624 -0.454 -0.282 RESID 321 (L): 0.076 -0.104 -0.113 0.042 1.262 0.175 RESID 322 (R): -1.499 -0.254 -0.196 0.220 -0.264 0.514 RESID 323 (Q): -1.488 -0.003 -1.075 -0.682 -0.327 -0.326 RESID 324 (A): -1.181 0.238 -0.854 -0.391 0.084 -0.298 RESID 326 (P): ----- 1.135 0.546 -0.987 0.357 ----- RESID 327 (S): -1.465 -0.176 0.229 -0.187 -0.562 -0.108 RESID 328 (E): 0.173 0.021 -0.188 0.270 1.512 0.555 RESID 329 (Y): -1.971 0.138 -0.419 -1.065 -0.551 0.193 RESID 330 (E): -1.535 0.308 0.134 0.521 0.018 0.105 RESID 331 (R): 1.811 0.047 -0.113 0.448 11.054 0.922 RESID 332 (I): 0.623 -0.036 0.376 1.475 1.454 -0.005 RESID 333 (A): -1.229 -0.289 -0.461 0.415 -0.197 0.892 RESID 334 (F): 1.219 0.014 1.043 1.839 0.913 0.228 RESID 335 (Q): 1.356 -0.223 -0.049 0.276 -0.025 0.348 RESID 336 (H): 0.019 -0.220 -0.524 0.991 -0.402 0.114 RESID 337 (G): 0.086 ----- 0.000 1.058 ----- -0.317 RESID 338 (V): -0.468 -0.092 -0.283 -0.854 -0.114 -0.040 RESID 339 (T): -0.115 -0.101 -0.897 -0.105 -0.073 -0.236 RESID 340 (D): -1.192 -0.602 -0.140 0.324 0.368 -0.374 RESID 341 (L): 0.509 -0.082 0.333 0.153 -0.626 0.927 RESID 342 (R): -0.487 -0.066 0.726 0.203 0.008 -0.015 RESID 343 (G): -0.021 ----- -0.054 -0.035 ----- -0.390 RESID 344 (M): 1.602 -0.083 -0.797 1.330 0.986 0.261 RESID 345 (L): -0.487 0.042 0.375 0.227 0.255 0.070 RESID 346 (K): -0.896 0.029 0.633 0.065 0.183 -0.409 RESID 347 (R): 1.594 0.348 1.064 0.437 0.252 0.167 RESID 348 (L): -0.410 -0.142 1.244 0.376 -0.445 0.498 DATA CS_STAT_INFO N RMS: 1.306 ppm Count: 31 Average Difference: 0.123 +/- 1.322 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 34 Average Difference: -0.018 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.689 ppm Count: 32 Average Difference: -0.043 +/- 0.699 ppm DATA CS_STAT_INFO CA RMS: 0.787 ppm Count: 32 Average Difference: -0.207 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 2.126 ppm Count: 30 Average Difference: -0.453 +/- 2.112 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 31 Average Difference: -0.063 +/- 0.435 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 121.736 -0.508 RESID 316 (D): HA 4.550 4.550 4.648 -0.098 RESID 316 (D): C 177.400 177.400 177.080 0.320 RESID 316 (D): CA 54.770 54.770 53.555 1.215 RESID 316 (D): CB 41.030 41.030 41.496 -0.466 RESID 316 (D): H 8.199 8.199 8.752 -0.553 RESID 317 (V): N 121.668 121.668 120.144 1.524 RESID 317 (V): HA 3.310 3.310 3.440 -0.130 RESID 317 (V): C 175.800 175.800 177.797 -1.997 RESID 317 (V): CA 64.710 64.710 65.915 -1.206 RESID 317 (V): CB 31.040 31.040 31.918 -0.877 RESID 317 (V): H 8.096 8.096 8.678 -0.582 RESID 318 (W): N 121.197 121.197 118.981 2.216 RESID 318 (W): HA 4.260 4.260 4.205 0.055 RESID 318 (W): C 177.500 177.500 177.118 0.382 RESID 318 (W): CA 59.610 59.610 59.500 0.110 RESID 318 (W): CB 28.820 28.820 28.379 0.441 RESID 318 (W): H 7.706 7.706 7.931 -0.225 RESID 319 (E): N 117.895 117.895 121.290 -3.395 RESID 319 (E): HA 4.050 4.050 3.543 0.507 RESID 319 (E): C 178.500 178.500 178.159 0.341 RESID 319 (E): CA 58.300 58.300 58.664 -0.364 RESID 319 (E): CB 29.260 29.260 28.563 0.697 RESID 319 (E): H 7.604 7.604 7.048 0.556 RESID 320 (I): N 119.002 119.002 119.526 -0.524 RESID 320 (I): HA 3.680 3.680 3.685 -0.005 RESID 320 (I): C 179.300 179.300 178.476 0.824 RESID 320 (I): CA 64.350 64.350 64.913 -0.563 RESID 320 (I): CB 37.940 37.940 38.168 -0.228 RESID 320 (I): H 7.428 7.428 7.757 -0.329 RESID 321 (L): N 119.705 119.705 119.423 0.282 RESID 321 (L): HA 3.850 3.850 3.960 -0.110 RESID 321 (L): C 178.600 178.600 179.054 -0.454 RESID 321 (L): CA 57.590 57.590 57.286 0.304 RESID 321 (L): CB 41.990 41.990 40.852 1.138 RESID 321 (L): H 8.231 8.231 8.237 -0.006 RESID 322 (R): N 116.816 116.816 119.840 -3.024 RESID 322 (R): HA 3.790 3.790 4.074 -0.284 RESID 322 (R): C 177.500 177.500 177.269 0.231 RESID 322 (R): CA 59.180 59.180 58.840 0.340 RESID 322 (R): CB 29.930 29.930 30.322 -0.392 RESID 322 (R): H 8.068 8.068 7.798 0.270 RESID 323 (Q): N 114.097 114.097 116.198 -2.101 RESID 323 (Q): HA 4.420 4.420 4.488 -0.068 RESID 323 (Q): C 175.300 175.300 175.266 0.034 RESID 323 (Q): CA 55.190 55.190 55.437 -0.247 RESID 323 (Q): CB 29.880 29.880 29.599 0.281 RESID 323 (Q): H 7.275 7.275 7.707 -0.432 RESID 324 (A): N 124.443 124.443 123.633 0.810 RESID 324 (A): HA 4.660 4.660 4.904 -0.244 RESID 324 (A): C 174.300 174.300 174.949 -0.649 RESID 324 (A): CA 50.400 50.400 49.546 0.854 RESID 324 (A): CB 18.930 18.930 19.402 -0.472 RESID 324 (A): H 7.634 7.634 7.805 -0.171 RESID 326 (P): HA 3.820 3.820 2.370 1.450 RESID 326 (P): C 178.300 178.300 177.925 0.375 RESID 326 (P): CA 63.730 63.730 64.690 -0.960 RESID 326 (P): CB 31.790 31.790 31.475 0.315 RESID 327 (S): N 111.738 111.738 110.469 1.269 RESID 327 (S): HA 4.100 4.100 4.189 -0.089 RESID 327 (S): C 175.800 175.800 175.588 0.212 RESID 327 (S): CA 60.170 60.170 60.277 -0.107 RESID 327 (S): CB 62.070 62.070 62.624 -0.554 RESID 327 (S): H 7.938 7.938 8.087 -0.149 RESID 328 (E): N 119.807 119.807 119.730 0.077 RESID 328 (E): HA 4.530 4.530 4.489 0.041 RESID 328 (E): C 176.500 176.500 177.655 -1.155 RESID 328 (E): CA 55.560 55.560 56.076 -0.516 RESID 328 (E): CB 30.710 30.710 29.951 0.759 RESID 328 (E): H 8.201 8.201 7.710 0.491 RESID 329 (Y): N 118.008 118.008 120.149 -2.141 RESID 329 (Y): HA 4.200 4.200 4.097 0.103 RESID 329 (Y): C 177.300 177.300 177.621 -0.321 RESID 329 (Y): CA 58.690 58.690 59.822 -1.132 RESID 329 (Y): CB 37.030 37.030 37.775 -0.745 RESID 329 (Y): H 7.458 7.458 7.477 -0.019 RESID 330 (E): N 117.216 117.216 119.275 -2.059 RESID 330 (E): HA 3.870 3.870 3.396 0.474 RESID 330 (E): C 178.500 178.500 178.284 0.216 RESID 330 (E): CA 60.390 60.390 59.908 0.482 RESID 330 (E): CB 28.900 28.900 29.117 -0.217 RESID 330 (E): H 8.679 8.679 8.628 0.051 RESID 331 (R): N 121.169 121.169 118.459 2.710 RESID 331 (R): HA 4.130 4.130 4.026 0.104 RESID 331 (R): C 178.900 178.900 179.273 -0.373 RESID 331 (R): CA 59.360 59.360 58.990 0.370 RESID 331 (R): CB 41.060 41.060 30.223 10.837 RESID 331 (R): H 8.201 8.201 8.124 0.077 RESID 332 (I): N 120.544 120.544 120.167 0.377 RESID 332 (I): HA 3.830 3.830 3.676 0.154 RESID 332 (I): C 178.400 178.400 177.625 0.775 RESID 332 (I): CA 64.920 64.920 64.871 0.049 RESID 332 (I): CB 38.310 38.310 37.920 0.390 RESID 332 (I): H 8.320 8.320 8.417 -0.097 RESID 333 (A): N 122.141 122.141 123.092 -0.951 RESID 333 (A): HA 3.820 3.820 4.215 -0.395 RESID 333 (A): C 179.500 179.500 179.919 -0.419 RESID 333 (A): CA 55.640 55.640 55.413 0.227 RESID 333 (A): CB 18.240 18.240 18.440 -0.200 RESID 333 (A): H 8.709 8.709 8.063 0.646 RESID 334 (F): N 118.102 118.102 117.397 0.705 RESID 334 (F): HA 4.350 4.350 4.774 -0.424 RESID 334 (F): C 179.400 179.400 178.341 1.059 RESID 334 (F): CA 60.710 60.710 57.815 2.895 RESID 334 (F): CB 38.870 38.870 37.878 0.992 RESID 334 (F): H 8.275 8.275 8.100 0.175 RESID 335 (Q): N 119.590 119.590 118.234 1.356 RESID 335 (Q): HA 3.890 3.890 4.063 -0.173 RESID 335 (Q): C 176.900 176.900 177.873 -0.973 RESID 335 (Q): CA 58.130 58.130 57.986 0.144 RESID 335 (Q): CB 28.400 28.400 28.340 0.060 RESID 335 (Q): H 8.382 8.382 7.752 0.630 RESID 336 (H): N 114.779 114.779 114.647 0.132 RESID 336 (H): HA 4.500 4.500 4.658 -0.158 RESID 336 (H): C 174.800 174.800 175.284 -0.484 RESID 336 (H): CA 56.640 56.640 56.714 -0.074 RESID 336 (H): CB 30.340 30.340 30.273 0.067 RESID 336 (H): H 7.753 7.753 7.688 0.065 RESID 337 (G): N 108.669 108.669 107.672 0.997 RESID 337 (G): C 174.400 174.400 174.039 0.361 RESID 337 (G): CA 46.440 46.440 45.110 1.330 RESID 337 (G): H 7.698 7.698 7.756 -0.058 RESID 338 (V): N 120.862 120.862 122.443 -1.581 RESID 338 (V): HA 4.000 4.000 4.178 -0.178 RESID 338 (V): C 175.900 175.900 176.376 -0.476 RESID 338 (V): CA 62.460 62.460 62.464 -0.004 RESID 338 (V): CB 32.060 32.060 32.172 -0.112 RESID 338 (V): H 8.216 8.216 8.212 0.004 RESID 339 (T): N 117.786 117.786 118.677 -0.891 RESID 339 (T): HA 4.340 4.340 4.094 0.246 RESID 339 (T): C 174.800 174.800 175.149 -0.349 RESID 339 (T): CA 62.500 62.500 62.841 -0.341 RESID 339 (T): CB 69.300 69.300 69.132 0.168 RESID 339 (T): H 8.285 8.285 8.732 -0.447 RESID 340 (D): N 122.147 122.147 123.127 -0.980 RESID 340 (D): HA 4.280 4.280 4.932 -0.652 RESID 340 (D): C 175.800 175.800 175.994 -0.194 RESID 340 (D): CA 52.440 52.440 52.103 0.337 RESID 340 (D): CB 40.020 40.020 40.130 -0.110 RESID 340 (D): H 8.068 8.068 8.263 -0.195 RESID 341 (L): N 125.614 125.614 126.776 -1.162 RESID 341 (L): HA 3.960 3.960 4.147 -0.187 RESID 341 (L): C 178.200 178.200 177.975 0.225 RESID 341 (L): CA 57.540 57.540 57.758 -0.218 RESID 341 (L): CB 41.720 41.720 42.437 -0.717 RESID 341 (L): H 8.520 8.520 8.223 0.297 RESID 342 (R): N 118.141 118.141 118.618 -0.477 RESID 342 (R): HA 3.930 3.930 4.028 -0.098 RESID 342 (R): C 179.500 179.500 178.893 0.607 RESID 342 (R): CA 59.560 59.560 59.416 0.145 RESID 342 (R): CB 29.550 29.550 29.714 -0.164 RESID 342 (R): H 8.501 8.501 8.498 0.003 RESID 343 (G): N 108.347 108.347 107.703 0.644 RESID 343 (G): C 176.300 176.300 176.063 0.237 RESID 343 (G): CA 46.940 46.940 46.808 0.132 RESID 343 (G): H 8.353 8.353 8.822 -0.469 RESID 344 (M): N 122.736 122.736 121.835 0.901 RESID 344 (M): HA 4.170 4.170 4.354 -0.184 RESID 344 (M): C 177.800 177.800 178.009 -0.209 RESID 344 (M): CA 58.620 58.620 56.967 1.653 RESID 344 (M): CB 32.780 32.780 32.518 0.262 RESID 344 (M): H 7.984 7.984 7.884 0.100 RESID 345 (L): N 118.666 118.666 119.346 -0.680 RESID 345 (L): HA 3.990 3.990 3.954 0.036 RESID 345 (L): C 179.400 179.400 178.692 0.708 RESID 345 (L): CA 57.640 57.640 57.147 0.493 RESID 345 (L): CB 41.180 41.180 41.159 0.021 RESID 345 (L): H 8.340 8.340 8.355 -0.015 RESID 346 (K): N 119.190 119.190 120.197 -1.007 RESID 346 (K): HA 4.040 4.040 4.022 0.018 RESID 346 (K): C 179.000 179.000 178.367 0.633 RESID 346 (K): CA 59.140 59.140 59.103 0.037 RESID 346 (K): CB 32.340 32.340 32.151 0.189 RESID 346 (K): H 7.786 7.786 8.244 -0.458 RESID 347 (R): N 119.664 119.664 117.779 1.885 RESID 347 (R): HA 4.080 4.080 3.805 0.275 RESID 347 (R): C 178.600 178.600 177.409 1.191 RESID 347 (R): CA 58.370 58.370 57.927 0.443 RESID 347 (R): CB 30.120 30.120 30.087 0.033 RESID 347 (R): H 7.786 7.786 7.628 0.158 RESID 348 (L): N 120.259 120.259 118.970 1.289 RESID 348 (L): HA 4.130 4.130 4.157 -0.027 RESID 348 (L): C 178.500 178.500 176.821 1.679 RESID 348 (L): CA 57.000 57.000 57.208 -0.208 RESID 348 (L): CB 42.110 42.110 42.361 -0.251 RESID 348 (L): H 8.199 8.199 7.634 0.565 N HA C CA CB H RESID 317 (V): 1.524 -0.130 -1.997 -1.206 -0.877 -0.582 RESID 318 (W): 2.216 0.055 0.382 0.110 0.441 -0.225 RESID 319 (E): -3.395 0.507 0.341 -0.364 0.697 0.556 RESID 320 (I): -0.524 -0.005 0.824 -0.563 -0.228 -0.329 RESID 321 (L): 0.282 -0.110 -0.454 0.304 1.138 -0.006 RESID 322 (R): -3.024 -0.284 0.231 0.340 -0.392 0.270 RESID 323 (Q): -2.101 -0.068 0.034 -0.247 0.281 -0.432 RESID 324 (A): 0.810 -0.244 -0.649 0.854 -0.472 -0.171 RESID 326 (P): ----- 1.450 0.375 -0.960 0.315 ----- RESID 327 (S): 1.269 -0.089 0.212 -0.107 -0.554 -0.149 RESID 328 (E): 0.077 0.041 -1.155 -0.516 0.759 0.491 RESID 329 (Y): -2.141 0.103 -0.321 -1.132 -0.745 -0.019 RESID 330 (E): -2.059 0.474 0.216 0.482 -0.217 0.051 RESID 331 (R): 2.710 0.104 -0.373 0.370 10.837 0.077 RESID 332 (I): 0.377 0.154 0.775 0.049 0.390 -0.097 RESID 333 (A): -0.951 -0.395 -0.419 0.227 -0.200 0.646 RESID 334 (F): 0.705 -0.424 1.059 2.895 0.992 0.175 RESID 335 (Q): 1.356 -0.173 -0.973 0.144 0.060 0.630 RESID 336 (H): 0.132 -0.158 -0.484 -0.074 0.067 0.065 RESID 337 (G): 0.997 ----- 0.361 1.330 ----- -0.058 RESID 338 (V): -1.581 -0.178 -0.476 -0.004 -0.112 0.004 RESID 339 (T): -0.891 0.246 -0.349 -0.341 0.168 -0.447 RESID 340 (D): -0.980 -0.652 -0.194 0.337 -0.110 -0.195 RESID 341 (L): -1.162 -0.187 0.225 -0.218 -0.717 0.297 RESID 342 (R): -0.477 -0.098 0.607 0.145 -0.164 0.003 RESID 343 (G): 0.644 ----- 0.237 0.132 ----- -0.469 RESID 344 (M): 0.901 -0.184 -0.209 1.653 0.262 0.100 RESID 345 (L): -0.680 0.036 0.708 0.493 0.021 -0.015 RESID 346 (K): -1.007 0.018 0.633 0.037 0.189 -0.458 RESID 347 (R): 1.885 0.275 1.191 0.443 0.033 0.158 RESID 348 (L): 1.289 -0.027 1.679 -0.208 -0.251 0.565 DATA CS_STAT_INFO N RMS: 1.497 ppm Count: 31 Average Difference: 0.139 +/- 1.516 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 34 Average Difference: -0.025 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.724 ppm Count: 32 Average Difference: -0.074 +/- 0.732 ppm DATA CS_STAT_INFO CA RMS: 0.810 ppm Count: 32 Average Difference: -0.176 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 2.037 ppm Count: 30 Average Difference: -0.371 +/- 2.037 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 31 Average Difference: 0.004 +/- 0.348 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 120.878 0.350 RESID 316 (D): HA 4.550 4.550 4.889 -0.339 RESID 316 (D): C 177.400 177.400 177.495 -0.095 RESID 316 (D): CA 54.770 54.770 53.122 1.648 RESID 316 (D): CB 41.030 41.030 42.736 -1.706 RESID 316 (D): H 8.199 8.199 9.036 -0.837 RESID 317 (V): N 121.668 121.668 120.490 1.178 RESID 317 (V): HA 3.310 3.310 3.210 0.100 RESID 317 (V): C 175.800 175.800 176.548 -0.748 RESID 317 (V): CA 64.710 64.710 65.341 -0.631 RESID 317 (V): CB 31.040 31.040 31.848 -0.808 RESID 317 (V): H 8.096 8.096 8.292 -0.196 RESID 318 (W): N 121.197 121.197 120.177 1.020 RESID 318 (W): HA 4.260 4.260 4.271 -0.011 RESID 318 (W): C 177.500 177.500 176.552 0.948 RESID 318 (W): CA 59.610 59.610 60.466 -0.856 RESID 318 (W): CB 28.820 28.820 29.201 -0.382 RESID 318 (W): H 7.706 7.706 8.130 -0.424 RESID 319 (E): N 117.895 117.895 118.250 -0.355 RESID 319 (E): HA 4.050 4.050 3.763 0.287 RESID 319 (E): C 178.500 178.500 178.289 0.211 RESID 319 (E): CA 58.300 58.300 59.241 -0.941 RESID 319 (E): CB 29.260 29.260 28.915 0.345 RESID 319 (E): H 7.604 7.604 8.139 -0.535 RESID 320 (I): N 119.002 119.002 118.206 0.796 RESID 320 (I): HA 3.680 3.680 3.921 -0.241 RESID 320 (I): C 179.300 179.300 177.792 1.508 RESID 320 (I): CA 64.350 64.350 62.488 1.862 RESID 320 (I): CB 37.940 37.940 37.739 0.201 RESID 320 (I): H 7.428 7.428 7.993 -0.565 RESID 321 (L): N 119.705 119.705 120.674 -0.969 RESID 321 (L): HA 3.850 3.850 3.977 -0.127 RESID 321 (L): C 178.600 178.600 179.244 -0.644 RESID 321 (L): CA 57.590 57.590 57.731 -0.141 RESID 321 (L): CB 41.990 41.990 40.525 1.466 RESID 321 (L): H 8.231 8.231 7.686 0.545 RESID 322 (R): N 116.816 116.816 118.154 -1.338 RESID 322 (R): HA 3.790 3.790 4.080 -0.290 RESID 322 (R): C 177.500 177.500 178.006 -0.506 RESID 322 (R): CA 59.180 59.180 58.916 0.264 RESID 322 (R): CB 29.930 29.930 30.075 -0.145 RESID 322 (R): H 8.068 8.068 8.022 0.046 RESID 323 (Q): N 114.097 114.097 114.942 -0.845 RESID 323 (Q): HA 4.420 4.420 4.444 -0.024 RESID 323 (Q): C 175.300 175.300 175.781 -0.481 RESID 323 (Q): CA 55.190 55.190 55.448 -0.258 RESID 323 (Q): CB 29.880 29.880 30.425 -0.545 RESID 323 (Q): H 7.275 7.275 7.675 -0.400 RESID 324 (A): N 124.443 124.443 125.226 -0.783 RESID 324 (A): HA 4.660 4.660 4.788 -0.128 RESID 324 (A): C 174.300 174.300 175.203 -0.903 RESID 324 (A): CA 50.400 50.400 49.928 0.472 RESID 324 (A): CB 18.930 18.930 19.088 -0.158 RESID 324 (A): H 7.634 7.634 7.793 -0.159 RESID 326 (P): HA 3.820 3.820 2.411 1.409 RESID 326 (P): C 178.300 178.300 177.823 0.477 RESID 326 (P): CA 63.730 63.730 64.336 -0.606 RESID 326 (P): CB 31.790 31.790 31.293 0.497 RESID 327 (S): N 111.738 111.738 114.334 -2.596 RESID 327 (S): HA 4.100 4.100 4.221 -0.121 RESID 327 (S): C 175.800 175.800 175.657 0.143 RESID 327 (S): CA 60.170 60.170 60.448 -0.278 RESID 327 (S): CB 62.070 62.070 62.656 -0.586 RESID 327 (S): H 7.938 7.938 7.947 -0.009 RESID 328 (E): N 119.807 119.807 118.933 0.874 RESID 328 (E): HA 4.530 4.530 4.608 -0.078 RESID 328 (E): C 176.500 176.500 177.306 -0.806 RESID 328 (E): CA 55.560 55.560 55.521 0.039 RESID 328 (E): CB 30.710 30.710 29.706 1.004 RESID 328 (E): H 8.201 8.201 7.563 0.638 RESID 329 (Y): N 118.008 118.008 120.387 -2.379 RESID 329 (Y): HA 4.200 4.200 4.096 0.104 RESID 329 (Y): C 177.300 177.300 177.573 -0.273 RESID 329 (Y): CA 58.690 58.690 59.752 -1.062 RESID 329 (Y): CB 37.030 37.030 37.602 -0.572 RESID 329 (Y): H 7.458 7.458 7.302 0.156 RESID 330 (E): N 117.216 117.216 119.231 -2.015 RESID 330 (E): HA 3.870 3.870 3.622 0.248 RESID 330 (E): C 178.500 178.500 178.220 0.280 RESID 330 (E): CA 60.390 60.390 59.856 0.534 RESID 330 (E): CB 28.900 28.900 29.243 -0.343 RESID 330 (E): H 8.679 8.679 8.592 0.087 RESID 331 (R): N 121.169 121.169 118.505 2.664 RESID 331 (R): HA 4.130 4.130 3.942 0.188 RESID 331 (R): C 178.900 178.900 179.146 -0.246 RESID 331 (R): CA 59.360 59.360 58.819 0.541 RESID 331 (R): CB 41.060 41.060 30.209 10.851 RESID 331 (R): H 8.201 8.201 8.065 0.136 RESID 332 (I): N 120.544 120.544 120.256 0.288 RESID 332 (I): HA 3.830 3.830 3.777 0.053 RESID 332 (I): C 178.400 178.400 177.833 0.567 RESID 332 (I): CA 64.920 64.920 65.149 -0.229 RESID 332 (I): CB 38.310 38.310 37.945 0.365 RESID 332 (I): H 8.320 8.320 8.387 -0.067 RESID 333 (A): N 122.141 122.141 122.805 -0.664 RESID 333 (A): HA 3.820 3.820 4.079 -0.259 RESID 333 (A): C 179.500 179.500 179.839 -0.339 RESID 333 (A): CA 55.640 55.640 55.206 0.434 RESID 333 (A): CB 18.240 18.240 18.305 -0.065 RESID 333 (A): H 8.709 8.709 7.975 0.734 RESID 334 (F): N 118.102 118.102 117.239 0.863 RESID 334 (F): HA 4.350 4.350 4.315 0.035 RESID 334 (F): C 179.400 179.400 179.189 0.211 RESID 334 (F): CA 60.710 60.710 58.777 1.933 RESID 334 (F): CB 38.870 38.870 37.799 1.071 RESID 334 (F): H 8.275 8.275 7.639 0.636 RESID 335 (Q): N 119.590 119.590 117.925 1.665 RESID 335 (Q): HA 3.890 3.890 4.131 -0.241 RESID 335 (Q): C 176.900 176.900 176.834 0.066 RESID 335 (Q): CA 58.130 58.130 58.190 -0.060 RESID 335 (Q): CB 28.400 28.400 28.587 -0.187 RESID 335 (Q): H 8.382 8.382 8.121 0.261 RESID 336 (H): N 114.779 114.779 115.892 -1.113 RESID 336 (H): HA 4.500 4.500 4.657 -0.157 RESID 336 (H): C 174.800 174.800 175.686 -0.886 RESID 336 (H): CA 56.640 56.640 55.871 0.769 RESID 336 (H): CB 30.340 30.340 30.377 -0.037 RESID 336 (H): H 7.753 7.753 7.638 0.115 RESID 337 (G): N 108.669 108.669 108.294 0.375 RESID 337 (G): C 174.400 174.400 174.476 -0.076 RESID 337 (G): CA 46.440 46.440 45.612 0.827 RESID 337 (G): H 7.698 7.698 7.743 -0.045 RESID 338 (V): N 120.862 120.862 120.597 0.265 RESID 338 (V): HA 4.000 4.000 4.286 -0.286 RESID 338 (V): C 175.900 175.900 175.815 0.085 RESID 338 (V): CA 62.460 62.460 62.175 0.285 RESID 338 (V): CB 32.060 32.060 32.054 0.006 RESID 338 (V): H 8.216 8.216 8.223 -0.007 RESID 339 (T): N 117.786 117.786 117.719 0.067 RESID 339 (T): HA 4.340 4.340 4.471 -0.131 RESID 339 (T): C 174.800 174.800 174.691 0.109 RESID 339 (T): CA 62.500 62.500 62.675 -0.175 RESID 339 (T): CB 69.300 69.300 69.588 -0.288 RESID 339 (T): H 8.285 8.285 8.479 -0.194 RESID 340 (D): N 122.147 122.147 123.441 -1.294 RESID 340 (D): HA 4.280 4.280 4.842 -0.562 RESID 340 (D): C 175.800 175.800 175.659 0.141 RESID 340 (D): CA 52.440 52.440 52.672 -0.232 RESID 340 (D): CB 40.020 40.020 40.770 -0.750 RESID 340 (D): H 8.068 8.068 7.873 0.195 RESID 341 (L): N 125.614 125.614 125.228 0.386 RESID 341 (L): HA 3.960 3.960 4.090 -0.130 RESID 341 (L): C 178.200 178.200 177.870 0.330 RESID 341 (L): CA 57.540 57.540 57.108 0.432 RESID 341 (L): CB 41.720 41.720 42.336 -0.616 RESID 341 (L): H 8.520 8.520 8.503 0.017 RESID 342 (R): N 118.141 118.141 118.997 -0.856 RESID 342 (R): HA 3.930 3.930 3.904 0.026 RESID 342 (R): C 179.500 179.500 178.743 0.757 RESID 342 (R): CA 59.560 59.560 59.692 -0.132 RESID 342 (R): CB 29.550 29.550 29.697 -0.147 RESID 342 (R): H 8.501 8.501 8.186 0.315 RESID 343 (G): N 108.347 108.347 106.996 1.351 RESID 343 (G): C 176.300 176.300 175.990 0.310 RESID 343 (G): CA 46.940 46.940 46.551 0.389 RESID 343 (G): H 8.353 8.353 8.745 -0.392 RESID 344 (M): N 122.736 122.736 122.306 0.430 RESID 344 (M): HA 4.170 4.170 4.204 -0.034 RESID 344 (M): C 177.800 177.800 177.876 -0.076 RESID 344 (M): CA 58.620 58.620 57.621 0.999 RESID 344 (M): CB 32.780 32.780 32.406 0.374 RESID 344 (M): H 7.984 7.984 7.999 -0.015 RESID 345 (L): N 118.666 118.666 119.048 -0.382 RESID 345 (L): HA 3.990 3.990 3.594 0.396 RESID 345 (L): C 179.400 179.400 178.706 0.694 RESID 345 (L): CA 57.640 57.640 57.361 0.279 RESID 345 (L): CB 41.180 41.180 41.052 0.128 RESID 345 (L): H 8.340 8.340 8.460 -0.120 RESID 346 (K): N 119.190 119.190 119.429 -0.239 RESID 346 (K): HA 4.040 4.040 3.867 0.173 RESID 346 (K): C 179.000 179.000 178.359 0.641 RESID 346 (K): CA 59.140 59.140 59.177 -0.037 RESID 346 (K): CB 32.340 32.340 32.117 0.223 RESID 346 (K): H 7.786 7.786 7.810 -0.024 RESID 347 (R): N 119.664 119.664 119.521 0.143 RESID 347 (R): HA 4.080 4.080 4.138 -0.058 RESID 347 (R): C 178.600 178.600 177.936 0.664 RESID 347 (R): CA 58.370 58.370 58.225 0.145 RESID 347 (R): CB 30.120 30.120 30.276 -0.156 RESID 347 (R): H 7.786 7.786 7.723 0.063 RESID 348 (L): N 120.259 120.259 118.591 1.668 RESID 348 (L): HA 4.130 4.130 4.225 -0.095 RESID 348 (L): C 178.500 178.500 177.899 0.601 RESID 348 (L): CA 57.000 57.000 56.420 0.580 RESID 348 (L): CB 42.110 42.110 42.208 -0.098 RESID 348 (L): H 8.199 8.199 7.990 0.209 N HA C CA CB H RESID 317 (V): 1.178 0.100 -0.748 -0.631 -0.808 -0.196 RESID 318 (W): 1.020 -0.011 0.948 -0.856 -0.382 -0.424 RESID 319 (E): -0.355 0.287 0.211 -0.941 0.345 -0.535 RESID 320 (I): 0.796 -0.241 1.508 1.862 0.201 -0.565 RESID 321 (L): -0.969 -0.127 -0.644 -0.141 1.466 0.545 RESID 322 (R): -1.338 -0.290 -0.506 0.264 -0.145 0.046 RESID 323 (Q): -0.845 -0.024 -0.481 -0.258 -0.545 -0.400 RESID 324 (A): -0.783 -0.128 -0.903 0.472 -0.158 -0.159 RESID 326 (P): ----- 1.409 0.477 -0.606 0.497 ----- RESID 327 (S): -2.596 -0.121 0.143 -0.278 -0.586 -0.009 RESID 328 (E): 0.874 -0.078 -0.806 0.039 1.004 0.638 RESID 329 (Y): -2.379 0.104 -0.273 -1.062 -0.572 0.156 RESID 330 (E): -2.015 0.248 0.280 0.534 -0.343 0.087 RESID 331 (R): 2.664 0.188 -0.246 0.541 10.851 0.136 RESID 332 (I): 0.288 0.053 0.567 -0.229 0.365 -0.067 RESID 333 (A): -0.664 -0.259 -0.339 0.434 -0.065 0.734 RESID 334 (F): 0.863 0.035 0.211 1.933 1.071 0.636 RESID 335 (Q): 1.665 -0.241 0.066 -0.060 -0.187 0.261 RESID 336 (H): -1.113 -0.157 -0.886 0.769 -0.037 0.115 RESID 337 (G): 0.375 ----- -0.076 0.827 ----- -0.045 RESID 338 (V): 0.265 -0.286 0.085 0.285 0.006 -0.007 RESID 339 (T): 0.067 -0.131 0.109 -0.175 -0.288 -0.194 RESID 340 (D): -1.294 -0.562 0.141 -0.232 -0.750 0.195 RESID 341 (L): 0.386 -0.130 0.330 0.432 -0.616 0.017 RESID 342 (R): -0.856 0.026 0.757 -0.132 -0.147 0.315 RESID 343 (G): 1.351 ----- 0.310 0.389 ----- -0.392 RESID 344 (M): 0.430 -0.034 -0.076 0.999 0.374 -0.015 RESID 345 (L): -0.382 0.396 0.694 0.279 0.128 -0.120 RESID 346 (K): -0.239 0.173 0.641 -0.037 0.223 -0.024 RESID 347 (R): 0.143 -0.058 0.664 0.145 -0.156 0.063 RESID 348 (L): 1.668 -0.095 0.601 0.580 -0.098 0.209 DATA CS_STAT_INFO N RMS: 1.202 ppm Count: 31 Average Difference: 0.047 +/- 1.220 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 34 Average Difference: -0.021 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.570 ppm Count: 32 Average Difference: -0.083 +/- 0.573 ppm DATA CS_STAT_INFO CA RMS: 0.749 ppm Count: 32 Average Difference: -0.212 +/- 0.730 ppm DATA CS_STAT_INFO CB RMS: 2.072 ppm Count: 30 Average Difference: -0.298 +/- 2.085 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 31 Average Difference: -0.005 +/- 0.360 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 120.119 1.109 RESID 316 (D): HA 4.550 4.550 5.104 -0.554 RESID 316 (D): C 177.400 177.400 177.326 0.074 RESID 316 (D): CA 54.770 54.770 53.634 1.136 RESID 316 (D): CB 41.030 41.030 40.785 0.245 RESID 316 (D): H 8.199 8.199 8.189 0.010 RESID 317 (V): N 121.668 121.668 116.645 5.023 RESID 317 (V): HA 3.310 3.310 3.725 -0.415 RESID 317 (V): C 175.800 175.800 176.748 -0.948 RESID 317 (V): CA 64.710 64.710 64.213 0.497 RESID 317 (V): CB 31.040 31.040 31.311 -0.271 RESID 317 (V): H 8.096 8.096 8.095 0.001 RESID 318 (W): N 121.197 121.197 120.141 1.056 RESID 318 (W): HA 4.260 4.260 4.220 0.040 RESID 318 (W): C 177.500 177.500 177.168 0.332 RESID 318 (W): CA 59.610 59.610 59.057 0.553 RESID 318 (W): CB 28.820 28.820 28.239 0.581 RESID 318 (W): H 7.706 7.706 7.751 -0.045 RESID 319 (E): N 117.895 117.895 119.275 -1.380 RESID 319 (E): HA 4.050 4.050 3.532 0.518 RESID 319 (E): C 178.500 178.500 178.643 -0.143 RESID 319 (E): CA 58.300 58.300 58.446 -0.145 RESID 319 (E): CB 29.260 29.260 28.939 0.321 RESID 319 (E): H 7.604 7.604 6.634 0.970 RESID 320 (I): N 119.002 119.002 119.493 -0.491 RESID 320 (I): HA 3.680 3.680 3.760 -0.080 RESID 320 (I): C 179.300 179.300 178.275 1.025 RESID 320 (I): CA 64.350 64.350 64.036 0.314 RESID 320 (I): CB 37.940 37.940 38.186 -0.246 RESID 320 (I): H 7.428 7.428 7.539 -0.111 RESID 321 (L): N 119.705 119.705 120.133 -0.428 RESID 321 (L): HA 3.850 3.850 3.983 -0.133 RESID 321 (L): C 178.600 178.600 179.286 -0.686 RESID 321 (L): CA 57.590 57.590 57.694 -0.104 RESID 321 (L): CB 41.990 41.990 40.952 1.038 RESID 321 (L): H 8.231 8.231 8.342 -0.111 RESID 322 (R): N 116.816 116.816 119.224 -2.408 RESID 322 (R): HA 3.790 3.790 4.095 -0.305 RESID 322 (R): C 177.500 177.500 177.328 0.172 RESID 322 (R): CA 59.180 59.180 58.821 0.359 RESID 322 (R): CB 29.930 29.930 30.308 -0.378 RESID 322 (R): H 8.068 8.068 7.619 0.449 RESID 323 (Q): N 114.097 114.097 116.389 -2.292 RESID 323 (Q): HA 4.420 4.420 4.474 -0.054 RESID 323 (Q): C 175.300 175.300 174.924 0.376 RESID 323 (Q): CA 55.190 55.190 54.992 0.198 RESID 323 (Q): CB 29.880 29.880 29.328 0.551 RESID 323 (Q): H 7.275 7.275 7.643 -0.368 RESID 324 (A): N 124.443 124.443 123.901 0.542 RESID 324 (A): HA 4.660 4.660 4.860 -0.200 RESID 324 (A): C 174.300 174.300 174.898 -0.598 RESID 324 (A): CA 50.400 50.400 49.564 0.836 RESID 324 (A): CB 18.930 18.930 19.759 -0.828 RESID 324 (A): H 7.634 7.634 7.640 -0.006 RESID 326 (P): HA 3.820 3.820 2.493 1.327 RESID 326 (P): C 178.300 178.300 177.877 0.423 RESID 326 (P): CA 63.730 63.730 64.825 -1.095 RESID 326 (P): CB 31.790 31.790 31.371 0.419 RESID 327 (S): N 111.738 111.738 111.205 0.533 RESID 327 (S): HA 4.100 4.100 4.232 -0.132 RESID 327 (S): C 175.800 175.800 175.658 0.142 RESID 327 (S): CA 60.170 60.170 60.607 -0.437 RESID 327 (S): CB 62.070 62.070 62.376 -0.306 RESID 327 (S): H 7.938 7.938 8.102 -0.164 RESID 328 (E): N 119.807 119.807 119.619 0.188 RESID 328 (E): HA 4.530 4.530 4.592 -0.062 RESID 328 (E): C 176.500 176.500 177.740 -1.240 RESID 328 (E): CA 55.560 55.560 55.815 -0.255 RESID 328 (E): CB 30.710 30.710 29.411 1.299 RESID 328 (E): H 8.201 8.201 7.844 0.357 RESID 329 (Y): N 118.008 118.008 120.508 -2.500 RESID 329 (Y): HA 4.200 4.200 4.186 0.014 RESID 329 (Y): C 177.300 177.300 178.263 -0.963 RESID 329 (Y): CA 58.690 58.690 60.309 -1.619 RESID 329 (Y): CB 37.030 37.030 37.441 -0.411 RESID 329 (Y): H 7.458 7.458 7.528 -0.070 RESID 330 (E): N 117.216 117.216 118.251 -1.035 RESID 330 (E): HA 3.870 3.870 4.087 -0.217 RESID 330 (E): C 178.500 178.500 179.040 -0.540 RESID 330 (E): CA 60.390 60.390 60.007 0.383 RESID 330 (E): CB 28.900 28.900 29.244 -0.344 RESID 330 (E): H 8.679 8.679 8.814 -0.135 RESID 331 (R): N 121.169 121.169 119.847 1.322 RESID 331 (R): HA 4.130 4.130 4.232 -0.102 RESID 331 (R): C 178.900 178.900 179.208 -0.308 RESID 331 (R): CA 59.360 59.360 59.171 0.189 RESID 331 (R): CB 41.060 41.060 30.270 10.790 RESID 331 (R): H 8.201 8.201 8.127 0.074 RESID 332 (I): N 120.544 120.544 120.693 -0.149 RESID 332 (I): HA 3.830 3.830 3.842 -0.012 RESID 332 (I): C 178.400 178.400 177.703 0.697 RESID 332 (I): CA 64.920 64.920 65.169 -0.249 RESID 332 (I): CB 38.310 38.310 37.927 0.383 RESID 332 (I): H 8.320 8.320 8.613 -0.293 RESID 333 (A): N 122.141 122.141 122.882 -0.741 RESID 333 (A): HA 3.820 3.820 4.065 -0.245 RESID 333 (A): C 179.500 179.500 179.436 0.064 RESID 333 (A): CA 55.640 55.640 55.341 0.299 RESID 333 (A): CB 18.240 18.240 18.352 -0.112 RESID 333 (A): H 8.709 8.709 7.974 0.735 RESID 334 (F): N 118.102 118.102 119.821 -1.719 RESID 334 (F): HA 4.350 4.350 4.130 0.220 RESID 334 (F): C 179.400 179.400 178.402 0.998 RESID 334 (F): CA 60.710 60.710 61.623 -0.913 RESID 334 (F): CB 38.870 38.870 39.116 -0.246 RESID 334 (F): H 8.275 8.275 8.455 -0.180 RESID 335 (Q): N 119.590 119.590 119.563 0.027 RESID 335 (Q): HA 3.890 3.890 3.965 -0.075 RESID 335 (Q): C 176.900 176.900 177.087 -0.187 RESID 335 (Q): CA 58.130 58.130 58.161 -0.031 RESID 335 (Q): CB 28.400 28.400 28.441 -0.041 RESID 335 (Q): H 8.382 8.382 8.227 0.155 RESID 336 (H): N 114.779 114.779 114.833 -0.054 RESID 336 (H): HA 4.500 4.500 4.700 -0.200 RESID 336 (H): C 174.800 174.800 174.897 -0.097 RESID 336 (H): CA 56.640 56.640 55.502 1.138 RESID 336 (H): CB 30.340 30.340 30.035 0.305 RESID 336 (H): H 7.753 7.753 7.603 0.150 RESID 337 (G): N 108.669 108.669 107.120 1.549 RESID 337 (G): C 174.400 174.400 174.315 0.085 RESID 337 (G): CA 46.440 46.440 45.307 1.133 RESID 337 (G): H 7.698 7.698 7.552 0.146 RESID 338 (V): N 120.862 120.862 121.135 -0.273 RESID 338 (V): HA 4.000 4.000 4.168 -0.168 RESID 338 (V): C 175.900 175.900 175.902 -0.002 RESID 338 (V): CA 62.460 62.460 62.404 0.056 RESID 338 (V): CB 32.060 32.060 31.982 0.078 RESID 338 (V): H 8.216 8.216 8.122 0.094 RESID 339 (T): N 117.786 117.786 117.146 0.640 RESID 339 (T): HA 4.340 4.340 4.396 -0.056 RESID 339 (T): C 174.800 174.800 174.952 -0.152 RESID 339 (T): CA 62.500 62.500 62.915 -0.415 RESID 339 (T): CB 69.300 69.300 69.542 -0.242 RESID 339 (T): H 8.285 8.285 8.504 -0.219 RESID 340 (D): N 122.147 122.147 123.555 -1.408 RESID 340 (D): HA 4.280 4.280 4.808 -0.528 RESID 340 (D): C 175.800 175.800 176.018 -0.218 RESID 340 (D): CA 52.440 52.440 52.580 -0.140 RESID 340 (D): CB 40.020 40.020 40.024 -0.004 RESID 340 (D): H 8.068 8.068 7.944 0.124 RESID 341 (L): N 125.614 125.614 125.364 0.250 RESID 341 (L): HA 3.960 3.960 4.089 -0.129 RESID 341 (L): C 178.200 178.200 177.858 0.342 RESID 341 (L): CA 57.540 57.540 57.341 0.199 RESID 341 (L): CB 41.720 41.720 42.373 -0.653 RESID 341 (L): H 8.520 8.520 7.594 0.926 RESID 342 (R): N 118.141 118.141 118.758 -0.617 RESID 342 (R): HA 3.930 3.930 3.987 -0.057 RESID 342 (R): C 179.500 179.500 178.820 0.680 RESID 342 (R): CA 59.560 59.560 59.444 0.117 RESID 342 (R): CB 29.550 29.550 29.562 -0.012 RESID 342 (R): H 8.501 8.501 8.511 -0.010 RESID 343 (G): N 108.347 108.347 107.802 0.545 RESID 343 (G): C 176.300 176.300 176.314 -0.014 RESID 343 (G): CA 46.940 46.940 46.895 0.045 RESID 343 (G): H 8.353 8.353 8.873 -0.520 RESID 344 (M): N 122.736 122.736 120.641 2.095 RESID 344 (M): HA 4.170 4.170 4.310 -0.140 RESID 344 (M): C 177.800 177.800 178.245 -0.445 RESID 344 (M): CA 58.620 58.620 56.771 1.849 RESID 344 (M): CB 32.780 32.780 31.912 0.868 RESID 344 (M): H 7.984 7.984 7.648 0.336 RESID 345 (L): N 118.666 118.666 119.604 -0.938 RESID 345 (L): HA 3.990 3.990 3.942 0.048 RESID 345 (L): C 179.400 179.400 178.850 0.550 RESID 345 (L): CA 57.640 57.640 57.406 0.234 RESID 345 (L): CB 41.180 41.180 40.872 0.308 RESID 345 (L): H 8.340 8.340 8.492 -0.152 RESID 346 (K): N 119.190 119.190 119.947 -0.757 RESID 346 (K): HA 4.040 4.040 4.019 0.021 RESID 346 (K): C 179.000 179.000 178.437 0.563 RESID 346 (K): CA 59.140 59.140 59.139 0.001 RESID 346 (K): CB 32.340 32.340 32.154 0.186 RESID 346 (K): H 7.786 7.786 8.076 -0.290 RESID 347 (R): N 119.664 119.664 117.881 1.783 RESID 347 (R): HA 4.080 4.080 3.814 0.266 RESID 347 (R): C 178.600 178.600 177.861 0.739 RESID 347 (R): CA 58.370 58.370 58.207 0.163 RESID 347 (R): CB 30.120 30.120 29.908 0.212 RESID 347 (R): H 7.786 7.786 7.554 0.232 RESID 348 (L): N 120.259 120.259 120.891 -0.632 RESID 348 (L): HA 4.130 4.130 4.252 -0.122 RESID 348 (L): C 178.500 178.500 177.600 0.900 RESID 348 (L): CA 57.000 57.000 57.687 -0.687 RESID 348 (L): CB 42.110 42.110 42.474 -0.364 RESID 348 (L): H 8.199 8.199 8.101 0.098 N HA C CA CB H RESID 317 (V): 5.023 -0.415 -0.948 0.497 -0.271 0.001 RESID 318 (W): 1.056 0.040 0.332 0.553 0.581 -0.045 RESID 319 (E): -1.380 0.518 -0.143 -0.145 0.321 0.970 RESID 320 (I): -0.491 -0.080 1.025 0.314 -0.246 -0.111 RESID 321 (L): -0.428 -0.133 -0.686 -0.104 1.038 -0.111 RESID 322 (R): -2.408 -0.305 0.172 0.359 -0.378 0.449 RESID 323 (Q): -2.292 -0.054 0.376 0.198 0.551 -0.368 RESID 324 (A): 0.542 -0.200 -0.598 0.836 -0.828 -0.006 RESID 326 (P): ----- 1.327 0.423 -1.095 0.419 ----- RESID 327 (S): 0.533 -0.132 0.142 -0.437 -0.306 -0.164 RESID 328 (E): 0.188 -0.062 -1.240 -0.255 1.299 0.357 RESID 329 (Y): -2.500 0.014 -0.963 -1.619 -0.411 -0.070 RESID 330 (E): -1.035 -0.217 -0.540 0.383 -0.344 -0.135 RESID 331 (R): 1.322 -0.102 -0.308 0.189 10.790 0.074 RESID 332 (I): -0.149 -0.012 0.697 -0.249 0.383 -0.293 RESID 333 (A): -0.741 -0.245 0.064 0.299 -0.112 0.735 RESID 334 (F): -1.719 0.220 0.998 -0.913 -0.246 -0.180 RESID 335 (Q): 0.027 -0.075 -0.187 -0.031 -0.041 0.155 RESID 336 (H): -0.054 -0.200 -0.097 1.138 0.305 0.150 RESID 337 (G): 1.549 ----- 0.085 1.133 ----- 0.146 RESID 338 (V): -0.273 -0.168 -0.002 0.056 0.078 0.094 RESID 339 (T): 0.640 -0.056 -0.152 -0.415 -0.242 -0.219 RESID 340 (D): -1.408 -0.528 -0.218 -0.140 -0.004 0.124 RESID 341 (L): 0.250 -0.129 0.342 0.199 -0.653 0.926 RESID 342 (R): -0.617 -0.057 0.680 0.117 -0.012 -0.010 RESID 343 (G): 0.545 ----- -0.014 0.045 ----- -0.520 RESID 344 (M): 2.095 -0.140 -0.445 1.849 0.868 0.336 RESID 345 (L): -0.938 0.048 0.550 0.234 0.308 -0.152 RESID 346 (K): -0.757 0.021 0.563 0.001 0.186 -0.290 RESID 347 (R): 1.783 0.266 0.739 0.163 0.212 0.232 RESID 348 (L): -0.632 -0.122 0.900 -0.687 -0.364 0.098 DATA CS_STAT_INFO N RMS: 1.494 ppm Count: 31 Average Difference: 0.037 +/- 1.518 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 34 Average Difference: 0.019 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 0.573 ppm Count: 32 Average Difference: -0.051 +/- 0.580 ppm DATA CS_STAT_INFO CA RMS: 0.682 ppm Count: 32 Average Difference: -0.113 +/- 0.683 ppm DATA CS_STAT_INFO CB RMS: 2.028 ppm Count: 30 Average Difference: -0.438 +/- 2.014 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 31 Average Difference: -0.070 +/- 0.344 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 119.103 2.125 RESID 316 (D): HA 4.550 4.550 4.607 -0.057 RESID 316 (D): C 177.400 177.400 176.767 0.633 RESID 316 (D): CA 54.770 54.770 53.605 1.165 RESID 316 (D): CB 41.030 41.030 39.804 1.226 RESID 316 (D): H 8.199 8.199 8.363 -0.164 RESID 317 (V): N 121.668 121.668 120.213 1.455 RESID 317 (V): HA 3.310 3.310 3.517 -0.207 RESID 317 (V): C 175.800 175.800 176.180 -0.380 RESID 317 (V): CA 64.710 64.710 64.103 0.607 RESID 317 (V): CB 31.040 31.040 31.747 -0.706 RESID 317 (V): H 8.096 8.096 8.044 0.052 RESID 318 (W): N 121.197 121.197 118.919 2.278 RESID 318 (W): HA 4.260 4.260 4.235 0.025 RESID 318 (W): C 177.500 177.500 177.307 0.193 RESID 318 (W): CA 59.610 59.610 58.960 0.650 RESID 318 (W): CB 28.820 28.820 28.007 0.813 RESID 318 (W): H 7.706 7.706 8.063 -0.357 RESID 319 (E): N 117.895 117.895 119.775 -1.880 RESID 319 (E): HA 4.050 4.050 3.600 0.450 RESID 319 (E): C 178.500 178.500 178.527 -0.027 RESID 319 (E): CA 58.300 58.300 58.390 -0.090 RESID 319 (E): CB 29.260 29.260 28.793 0.467 RESID 319 (E): H 7.604 7.604 6.754 0.850 RESID 320 (I): N 119.002 119.002 119.473 -0.471 RESID 320 (I): HA 3.680 3.680 3.758 -0.078 RESID 320 (I): C 179.300 179.300 178.233 1.067 RESID 320 (I): CA 64.350 64.350 64.094 0.256 RESID 320 (I): CB 37.940 37.940 38.169 -0.229 RESID 320 (I): H 7.428 7.428 7.477 -0.049 RESID 321 (L): N 119.705 119.705 119.911 -0.206 RESID 321 (L): HA 3.850 3.850 4.004 -0.154 RESID 321 (L): C 178.600 178.600 179.396 -0.796 RESID 321 (L): CA 57.590 57.590 57.532 0.058 RESID 321 (L): CB 41.990 41.990 41.023 0.967 RESID 321 (L): H 8.231 8.231 8.220 0.011 RESID 322 (R): N 116.816 116.816 119.628 -2.812 RESID 322 (R): HA 3.790 3.790 4.060 -0.270 RESID 322 (R): C 177.500 177.500 177.582 -0.082 RESID 322 (R): CA 59.180 59.180 59.032 0.148 RESID 322 (R): CB 29.930 29.930 30.252 -0.322 RESID 322 (R): H 8.068 8.068 7.878 0.190 RESID 323 (Q): N 114.097 114.097 116.205 -2.108 RESID 323 (Q): HA 4.420 4.420 4.490 -0.070 RESID 323 (Q): C 175.300 175.300 175.759 -0.459 RESID 323 (Q): CA 55.190 55.190 54.974 0.215 RESID 323 (Q): CB 29.880 29.880 29.085 0.795 RESID 323 (Q): H 7.275 7.275 7.707 -0.432 RESID 324 (A): N 124.443 124.443 124.368 0.075 RESID 324 (A): HA 4.660 4.660 4.748 -0.088 RESID 324 (A): C 174.300 174.300 175.139 -0.839 RESID 324 (A): CA 50.400 50.400 49.766 0.634 RESID 324 (A): CB 18.930 18.930 18.980 -0.049 RESID 324 (A): H 7.634 7.634 7.492 0.142 RESID 326 (P): HA 3.820 3.820 2.628 1.192 RESID 326 (P): C 178.300 178.300 177.688 0.612 RESID 326 (P): CA 63.730 63.730 64.639 -0.909 RESID 326 (P): CB 31.790 31.790 31.463 0.327 RESID 327 (S): N 111.738 111.738 113.208 -1.470 RESID 327 (S): HA 4.100 4.100 4.256 -0.156 RESID 327 (S): C 175.800 175.800 175.590 0.210 RESID 327 (S): CA 60.170 60.170 60.384 -0.214 RESID 327 (S): CB 62.070 62.070 62.585 -0.515 RESID 327 (S): H 7.938 7.938 8.019 -0.081 RESID 328 (E): N 119.807 119.807 119.780 0.027 RESID 328 (E): HA 4.530 4.530 4.537 -0.007 RESID 328 (E): C 176.500 176.500 177.399 -0.899 RESID 328 (E): CA 55.560 55.560 55.611 -0.051 RESID 328 (E): CB 30.710 30.710 29.279 1.431 RESID 328 (E): H 8.201 8.201 7.573 0.628 RESID 329 (Y): N 118.008 118.008 120.150 -2.142 RESID 329 (Y): HA 4.200 4.200 3.999 0.201 RESID 329 (Y): C 177.300 177.300 177.718 -0.418 RESID 329 (Y): CA 58.690 58.690 60.389 -1.699 RESID 329 (Y): CB 37.030 37.030 37.598 -0.568 RESID 329 (Y): H 7.458 7.458 7.303 0.155 RESID 330 (E): N 117.216 117.216 118.166 -0.950 RESID 330 (E): HA 3.870 3.870 3.511 0.359 RESID 330 (E): C 178.500 178.500 178.470 0.030 RESID 330 (E): CA 60.390 60.390 59.560 0.830 RESID 330 (E): CB 28.900 28.900 28.893 0.007 RESID 330 (E): H 8.679 8.679 8.657 0.022 RESID 331 (R): N 121.169 121.169 119.012 2.157 RESID 331 (R): HA 4.130 4.130 4.045 0.085 RESID 331 (R): C 178.900 178.900 179.176 -0.276 RESID 331 (R): CA 59.360 59.360 58.967 0.393 RESID 331 (R): CB 41.060 41.060 30.185 10.875 RESID 331 (R): H 8.201 8.201 8.046 0.155 RESID 332 (I): N 120.544 120.544 119.755 0.789 RESID 332 (I): HA 3.830 3.830 3.842 -0.012 RESID 332 (I): C 178.400 178.400 177.725 0.675 RESID 332 (I): CA 64.920 64.920 64.733 0.187 RESID 332 (I): CB 38.310 38.310 38.133 0.177 RESID 332 (I): H 8.320 8.320 8.296 0.024 RESID 333 (A): N 122.141 122.141 123.035 -0.894 RESID 333 (A): HA 3.820 3.820 4.090 -0.271 RESID 333 (A): C 179.500 179.500 179.943 -0.443 RESID 333 (A): CA 55.640 55.640 55.161 0.479 RESID 333 (A): CB 18.240 18.240 18.364 -0.124 RESID 333 (A): H 8.709 8.709 7.867 0.842 RESID 334 (F): N 118.102 118.102 115.787 2.315 RESID 334 (F): HA 4.350 4.350 4.409 -0.059 RESID 334 (F): C 179.400 179.400 178.952 0.448 RESID 334 (F): CA 60.710 60.710 58.621 2.089 RESID 334 (F): CB 38.870 38.870 37.876 0.994 RESID 334 (F): H 8.275 8.275 8.087 0.188 RESID 335 (Q): N 119.590 119.590 117.709 1.881 RESID 335 (Q): HA 3.890 3.890 4.151 -0.261 RESID 335 (Q): C 176.900 176.900 176.623 0.277 RESID 335 (Q): CA 58.130 58.130 57.870 0.260 RESID 335 (Q): CB 28.400 28.400 28.501 -0.101 RESID 335 (Q): H 8.382 8.382 7.962 0.420 RESID 336 (H): N 114.779 114.779 115.950 -1.171 RESID 336 (H): HA 4.500 4.500 4.720 -0.220 RESID 336 (H): C 174.800 174.800 174.966 -0.166 RESID 336 (H): CA 56.640 56.640 55.388 1.252 RESID 336 (H): CB 30.340 30.340 29.829 0.511 RESID 336 (H): H 7.753 7.753 7.629 0.124 RESID 337 (G): N 108.669 108.669 107.166 1.503 RESID 337 (G): C 174.400 174.400 174.410 -0.010 RESID 337 (G): CA 46.440 46.440 45.524 0.916 RESID 337 (G): H 7.698 7.698 7.685 0.013 RESID 338 (V): N 120.862 120.862 121.869 -1.007 RESID 338 (V): HA 4.000 4.000 4.284 -0.284 RESID 338 (V): C 175.900 175.900 176.083 -0.183 RESID 338 (V): CA 62.460 62.460 61.974 0.486 RESID 338 (V): CB 32.060 32.060 32.214 -0.154 RESID 338 (V): H 8.216 8.216 8.144 0.072 RESID 339 (T): N 117.786 117.786 118.145 -0.359 RESID 339 (T): HA 4.340 4.340 4.498 -0.158 RESID 339 (T): C 174.800 174.800 174.912 -0.112 RESID 339 (T): CA 62.500 62.500 63.123 -0.623 RESID 339 (T): CB 69.300 69.300 69.441 -0.141 RESID 339 (T): H 8.285 8.285 8.568 -0.283 RESID 340 (D): N 122.147 122.147 123.883 -1.736 RESID 340 (D): HA 4.280 4.280 4.777 -0.497 RESID 340 (D): C 175.800 175.800 176.370 -0.570 RESID 340 (D): CA 52.440 52.440 52.975 -0.535 RESID 340 (D): CB 40.020 40.020 40.011 0.009 RESID 340 (D): H 8.068 8.068 8.015 0.053 RESID 341 (L): N 125.614 125.614 126.281 -0.667 RESID 341 (L): HA 3.960 3.960 4.057 -0.097 RESID 341 (L): C 178.200 178.200 177.843 0.357 RESID 341 (L): CA 57.540 57.540 57.425 0.115 RESID 341 (L): CB 41.720 41.720 42.304 -0.584 RESID 341 (L): H 8.520 8.520 7.786 0.734 RESID 342 (R): N 118.141 118.141 118.753 -0.612 RESID 342 (R): HA 3.930 3.930 3.952 -0.022 RESID 342 (R): C 179.500 179.500 178.775 0.725 RESID 342 (R): CA 59.560 59.560 59.425 0.135 RESID 342 (R): CB 29.550 29.550 29.544 0.006 RESID 342 (R): H 8.501 8.501 8.539 -0.038 RESID 343 (G): N 108.347 108.347 107.881 0.466 RESID 343 (G): C 176.300 176.300 175.917 0.383 RESID 343 (G): CA 46.940 46.940 47.121 -0.181 RESID 343 (G): H 8.353 8.353 8.849 -0.496 RESID 344 (M): N 122.736 122.736 119.833 2.903 RESID 344 (M): HA 4.170 4.170 4.318 -0.148 RESID 344 (M): C 177.800 177.800 178.218 -0.418 RESID 344 (M): CA 58.620 58.620 56.573 2.047 RESID 344 (M): CB 32.780 32.780 32.007 0.773 RESID 344 (M): H 7.984 7.984 7.320 0.664 RESID 345 (L): N 118.666 118.666 119.673 -1.007 RESID 345 (L): HA 3.990 3.990 3.837 0.153 RESID 345 (L): C 179.400 179.400 179.165 0.235 RESID 345 (L): CA 57.640 57.640 57.639 0.001 RESID 345 (L): CB 41.180 41.180 40.953 0.228 RESID 345 (L): H 8.340 8.340 8.446 -0.106 RESID 346 (K): N 119.190 119.190 118.231 0.959 RESID 346 (K): HA 4.040 4.040 4.041 -0.001 RESID 346 (K): C 179.000 179.000 177.965 1.035 RESID 346 (K): CA 59.140 59.140 58.657 0.483 RESID 346 (K): CB 32.340 32.340 32.155 0.185 RESID 346 (K): H 7.786 7.786 8.007 -0.221 RESID 347 (R): N 119.664 119.664 117.524 2.140 RESID 347 (R): HA 4.080 4.080 3.821 0.259 RESID 347 (R): C 178.600 178.600 177.456 1.144 RESID 347 (R): CA 58.370 58.370 57.810 0.560 RESID 347 (R): CB 30.120 30.120 30.262 -0.141 RESID 347 (R): H 7.786 7.786 7.434 0.352 RESID 348 (L): N 120.259 120.259 114.864 5.395 RESID 348 (L): HA 4.130 4.130 4.528 -0.398 RESID 348 (L): C 178.500 178.500 177.257 1.243 RESID 348 (L): CA 57.000 57.000 56.615 0.385 RESID 348 (L): CB 42.110 42.110 42.225 -0.115 RESID 348 (L): H 8.199 8.199 7.595 0.604 N HA C CA CB H RESID 317 (V): 1.455 -0.207 -0.380 0.607 -0.706 0.052 RESID 318 (W): 2.278 0.025 0.193 0.650 0.813 -0.357 RESID 319 (E): -1.880 0.450 -0.027 -0.090 0.467 0.850 RESID 320 (I): -0.471 -0.078 1.067 0.256 -0.229 -0.049 RESID 321 (L): -0.206 -0.154 -0.796 0.058 0.967 0.011 RESID 322 (R): -2.812 -0.270 -0.082 0.148 -0.322 0.190 RESID 323 (Q): -2.108 -0.070 -0.459 0.215 0.795 -0.432 RESID 324 (A): 0.075 -0.088 -0.839 0.634 -0.049 0.142 RESID 326 (P): ----- 1.192 0.612 -0.909 0.327 ----- RESID 327 (S): -1.470 -0.156 0.210 -0.214 -0.515 -0.081 RESID 328 (E): 0.027 -0.007 -0.899 -0.051 1.431 0.628 RESID 329 (Y): -2.142 0.201 -0.418 -1.699 -0.568 0.155 RESID 330 (E): -0.950 0.359 0.030 0.830 0.007 0.022 RESID 331 (R): 2.157 0.085 -0.276 0.393 10.875 0.155 RESID 332 (I): 0.789 -0.012 0.675 0.187 0.177 0.024 RESID 333 (A): -0.894 -0.271 -0.443 0.479 -0.124 0.842 RESID 334 (F): 2.315 -0.059 0.448 2.089 0.994 0.188 RESID 335 (Q): 1.881 -0.261 0.277 0.260 -0.101 0.420 RESID 336 (H): -1.171 -0.220 -0.166 1.252 0.511 0.124 RESID 337 (G): 1.503 ----- -0.010 0.916 ----- 0.013 RESID 338 (V): -1.007 -0.284 -0.183 0.486 -0.154 0.072 RESID 339 (T): -0.359 -0.158 -0.112 -0.623 -0.141 -0.283 RESID 340 (D): -1.736 -0.497 -0.570 -0.535 0.009 0.053 RESID 341 (L): -0.667 -0.097 0.357 0.115 -0.584 0.734 RESID 342 (R): -0.612 -0.022 0.725 0.135 0.006 -0.038 RESID 343 (G): 0.466 ----- 0.383 -0.181 ----- -0.496 RESID 344 (M): 2.903 -0.148 -0.418 2.047 0.773 0.664 RESID 345 (L): -1.007 0.153 0.235 0.001 0.228 -0.106 RESID 346 (K): 0.959 -0.001 1.035 0.483 0.185 -0.221 RESID 347 (R): 2.140 0.259 1.144 0.560 -0.141 0.352 RESID 348 (L): 5.395 -0.398 1.243 0.385 -0.115 0.604 DATA CS_STAT_INFO N RMS: 1.827 ppm Count: 31 Average Difference: -0.225 +/- 1.843 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 34 Average Difference: 0.002 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.587 ppm Count: 32 Average Difference: -0.100 +/- 0.588 ppm DATA CS_STAT_INFO CA RMS: 0.796 ppm Count: 32 Average Difference: -0.314 +/- 0.743 ppm DATA CS_STAT_INFO CB RMS: 2.066 ppm Count: 30 Average Difference: -0.535 +/- 2.030 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 31 Average Difference: -0.131 +/- 0.358 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 121.413 -0.185 RESID 316 (D): HA 4.550 4.550 4.558 -0.008 RESID 316 (D): C 177.400 177.400 176.188 1.212 RESID 316 (D): CA 54.770 54.770 53.795 0.974 RESID 316 (D): CB 41.030 41.030 41.385 -0.355 RESID 316 (D): H 8.199 8.199 8.340 -0.141 RESID 317 (V): N 121.668 121.668 119.460 2.208 RESID 317 (V): HA 3.310 3.310 3.397 -0.087 RESID 317 (V): C 175.800 175.800 177.540 -1.740 RESID 317 (V): CA 64.710 64.710 65.534 -0.824 RESID 317 (V): CB 31.040 31.040 32.066 -1.026 RESID 317 (V): H 8.096 8.096 8.601 -0.505 RESID 318 (W): N 121.197 121.197 118.851 2.346 RESID 318 (W): HA 4.260 4.260 4.123 0.137 RESID 318 (W): C 177.500 177.500 177.125 0.375 RESID 318 (W): CA 59.610 59.610 59.455 0.155 RESID 318 (W): CB 28.820 28.820 28.481 0.339 RESID 318 (W): H 7.706 7.706 7.945 -0.239 RESID 319 (E): N 117.895 117.895 119.169 -1.274 RESID 319 (E): HA 4.050 4.050 3.638 0.412 RESID 319 (E): C 178.500 178.500 177.323 1.177 RESID 319 (E): CA 58.300 58.300 58.252 0.048 RESID 319 (E): CB 29.260 29.260 28.503 0.757 RESID 319 (E): H 7.604 7.604 7.398 0.206 RESID 320 (I): N 119.002 119.002 118.152 0.850 RESID 320 (I): HA 3.680 3.680 4.001 -0.321 RESID 320 (I): C 179.300 179.300 177.467 1.833 RESID 320 (I): CA 64.350 64.350 61.246 3.104 RESID 320 (I): CB 37.940 37.940 38.123 -0.183 RESID 320 (I): H 7.428 7.428 7.747 -0.319 RESID 321 (L): N 119.705 119.705 120.307 -0.602 RESID 321 (L): HA 3.850 3.850 3.839 0.011 RESID 321 (L): C 178.600 178.600 178.860 -0.260 RESID 321 (L): CA 57.590 57.590 57.849 -0.259 RESID 321 (L): CB 41.990 41.990 40.550 1.440 RESID 321 (L): H 8.231 8.231 8.100 0.131 RESID 322 (R): N 116.816 116.816 118.572 -1.756 RESID 322 (R): HA 3.790 3.790 4.038 -0.248 RESID 322 (R): C 177.500 177.500 177.657 -0.157 RESID 322 (R): CA 59.180 59.180 58.862 0.318 RESID 322 (R): CB 29.930 29.930 30.212 -0.282 RESID 322 (R): H 8.068 8.068 7.620 0.448 RESID 323 (Q): N 114.097 114.097 115.636 -1.539 RESID 323 (Q): HA 4.420 4.420 4.417 0.003 RESID 323 (Q): C 175.300 175.300 175.662 -0.362 RESID 323 (Q): CA 55.190 55.190 55.596 -0.406 RESID 323 (Q): CB 29.880 29.880 30.736 -0.856 RESID 323 (Q): H 7.275 7.275 7.592 -0.317 RESID 324 (A): N 124.443 124.443 124.516 -0.073 RESID 324 (A): HA 4.660 4.660 4.585 0.075 RESID 324 (A): C 174.300 174.300 175.329 -1.029 RESID 324 (A): CA 50.400 50.400 50.279 0.122 RESID 324 (A): CB 18.930 18.930 18.631 0.299 RESID 324 (A): H 7.634 7.634 7.590 0.044 RESID 326 (P): HA 3.820 3.820 2.625 1.195 RESID 326 (P): C 178.300 178.300 176.797 1.503 RESID 326 (P): CA 63.730 63.730 64.316 -0.586 RESID 326 (P): CB 31.790 31.790 31.638 0.152 RESID 327 (S): N 111.738 111.738 111.097 0.641 RESID 327 (S): HA 4.100 4.100 4.293 -0.193 RESID 327 (S): C 175.800 175.800 175.671 0.129 RESID 327 (S): CA 60.170 60.170 59.798 0.372 RESID 327 (S): CB 62.070 62.070 62.700 -0.631 RESID 327 (S): H 7.938 7.938 7.817 0.121 RESID 328 (E): N 119.807 119.807 119.703 0.104 RESID 328 (E): HA 4.530 4.530 4.555 -0.025 RESID 328 (E): C 176.500 176.500 177.451 -0.951 RESID 328 (E): CA 55.560 55.560 55.869 -0.309 RESID 328 (E): CB 30.710 30.710 29.652 1.058 RESID 328 (E): H 8.201 8.201 7.583 0.618 RESID 329 (Y): N 118.008 118.008 120.230 -2.222 RESID 329 (Y): HA 4.200 4.200 4.004 0.196 RESID 329 (Y): C 177.300 177.300 177.483 -0.183 RESID 329 (Y): CA 58.690 58.690 60.574 -1.884 RESID 329 (Y): CB 37.030 37.030 37.618 -0.588 RESID 329 (Y): H 7.458 7.458 7.436 0.022 RESID 330 (E): N 117.216 117.216 118.375 -1.159 RESID 330 (E): HA 3.870 3.870 3.597 0.273 RESID 330 (E): C 178.500 178.500 178.550 -0.050 RESID 330 (E): CA 60.390 60.390 59.559 0.832 RESID 330 (E): CB 28.900 28.900 29.103 -0.203 RESID 330 (E): H 8.679 8.679 8.892 -0.213 RESID 331 (R): N 121.169 121.169 118.764 2.405 RESID 331 (R): HA 4.130 4.130 4.036 0.094 RESID 331 (R): C 178.900 178.900 179.104 -0.204 RESID 331 (R): CA 59.360 59.360 58.774 0.586 RESID 331 (R): CB 41.060 41.060 30.183 10.877 RESID 331 (R): H 8.201 8.201 7.498 0.703 RESID 332 (I): N 120.544 120.544 120.156 0.388 RESID 332 (I): HA 3.830 3.830 3.812 0.018 RESID 332 (I): C 178.400 178.400 178.206 0.194 RESID 332 (I): CA 64.920 64.920 63.729 1.191 RESID 332 (I): CB 38.310 38.310 36.894 1.416 RESID 332 (I): H 8.320 8.320 8.445 -0.125 RESID 333 (A): N 122.141 122.141 122.760 -0.619 RESID 333 (A): HA 3.820 3.820 4.152 -0.332 RESID 333 (A): C 179.500 179.500 179.932 -0.432 RESID 333 (A): CA 55.640 55.640 55.069 0.571 RESID 333 (A): CB 18.240 18.240 18.473 -0.233 RESID 333 (A): H 8.709 8.709 7.953 0.756 RESID 334 (F): N 118.102 118.102 117.923 0.179 RESID 334 (F): HA 4.350 4.350 4.354 -0.004 RESID 334 (F): C 179.400 179.400 179.126 0.274 RESID 334 (F): CA 60.710 60.710 58.600 2.110 RESID 334 (F): CB 38.870 38.870 37.813 1.057 RESID 334 (F): H 8.275 8.275 7.632 0.643 RESID 335 (Q): N 119.590 119.590 118.338 1.252 RESID 335 (Q): HA 3.890 3.890 4.065 -0.175 RESID 335 (Q): C 176.900 176.900 176.835 0.065 RESID 335 (Q): CA 58.130 58.130 58.353 -0.223 RESID 335 (Q): CB 28.400 28.400 28.511 -0.111 RESID 335 (Q): H 8.382 8.382 8.140 0.242 RESID 336 (H): N 114.779 114.779 115.422 -0.643 RESID 336 (H): HA 4.500 4.500 4.743 -0.243 RESID 336 (H): C 174.800 174.800 174.970 -0.170 RESID 336 (H): CA 56.640 56.640 55.681 0.959 RESID 336 (H): CB 30.340 30.340 29.921 0.419 RESID 336 (H): H 7.753 7.753 7.783 -0.030 RESID 337 (G): N 108.669 108.669 108.005 0.664 RESID 337 (G): C 174.400 174.400 174.093 0.307 RESID 337 (G): CA 46.440 46.440 45.773 0.667 RESID 337 (G): H 7.698 7.698 7.828 -0.130 RESID 338 (V): N 120.862 120.862 121.313 -0.451 RESID 338 (V): HA 4.000 4.000 4.340 -0.340 RESID 338 (V): C 175.900 175.900 175.884 0.016 RESID 338 (V): CA 62.460 62.460 61.704 0.756 RESID 338 (V): CB 32.060 32.060 32.891 -0.831 RESID 338 (V): H 8.216 8.216 8.118 0.098 RESID 339 (T): N 117.786 117.786 115.528 2.258 RESID 339 (T): HA 4.340 4.340 4.587 -0.247 RESID 339 (T): C 174.800 174.800 174.724 0.076 RESID 339 (T): CA 62.500 62.500 63.002 -0.502 RESID 339 (T): CB 69.300 69.300 69.757 -0.457 RESID 339 (T): H 8.285 8.285 8.536 -0.251 RESID 340 (D): N 122.147 122.147 123.543 -1.396 RESID 340 (D): HA 4.280 4.280 4.747 -0.467 RESID 340 (D): C 175.800 175.800 176.356 -0.556 RESID 340 (D): CA 52.440 52.440 52.965 -0.525 RESID 340 (D): CB 40.020 40.020 39.940 0.080 RESID 340 (D): H 8.068 8.068 7.919 0.149 RESID 341 (L): N 125.614 125.614 126.137 -0.523 RESID 341 (L): HA 3.960 3.960 4.062 -0.102 RESID 341 (L): C 178.200 178.200 177.882 0.318 RESID 341 (L): CA 57.540 57.540 57.269 0.271 RESID 341 (L): CB 41.720 41.720 42.291 -0.571 RESID 341 (L): H 8.520 8.520 7.817 0.703 RESID 342 (R): N 118.141 118.141 118.761 -0.620 RESID 342 (R): HA 3.930 3.930 3.990 -0.060 RESID 342 (R): C 179.500 179.500 178.825 0.675 RESID 342 (R): CA 59.560 59.560 59.467 0.093 RESID 342 (R): CB 29.550 29.550 29.582 -0.032 RESID 342 (R): H 8.501 8.501 8.477 0.024 RESID 343 (G): N 108.347 108.347 107.978 0.369 RESID 343 (G): C 176.300 176.300 176.307 -0.007 RESID 343 (G): CA 46.940 46.940 46.957 -0.017 RESID 343 (G): H 8.353 8.353 8.902 -0.549 RESID 344 (M): N 122.736 122.736 120.875 1.861 RESID 344 (M): HA 4.170 4.170 4.369 -0.199 RESID 344 (M): C 177.800 177.800 178.575 -0.775 RESID 344 (M): CA 58.620 58.620 56.682 1.938 RESID 344 (M): CB 32.780 32.780 31.799 0.981 RESID 344 (M): H 7.984 7.984 7.606 0.378 RESID 345 (L): N 118.666 118.666 120.182 -1.516 RESID 345 (L): HA 3.990 3.990 3.916 0.074 RESID 345 (L): C 179.400 179.400 178.708 0.692 RESID 345 (L): CA 57.640 57.640 57.630 0.010 RESID 345 (L): CB 41.180 41.180 41.098 0.082 RESID 345 (L): H 8.340 8.340 8.487 -0.147 RESID 346 (K): N 119.190 119.190 119.830 -0.640 RESID 346 (K): HA 4.040 4.040 4.005 0.035 RESID 346 (K): C 179.000 179.000 178.448 0.552 RESID 346 (K): CA 59.140 59.140 59.131 0.009 RESID 346 (K): CB 32.340 32.340 32.161 0.179 RESID 346 (K): H 7.786 7.786 8.090 -0.304 RESID 347 (R): N 119.664 119.664 117.710 1.954 RESID 347 (R): HA 4.080 4.080 3.794 0.286 RESID 347 (R): C 178.600 178.600 177.610 0.990 RESID 347 (R): CA 58.370 58.370 57.631 0.739 RESID 347 (R): CB 30.120 30.120 29.977 0.143 RESID 347 (R): H 7.786 7.786 7.484 0.302 RESID 348 (L): N 120.259 120.259 121.161 -0.902 RESID 348 (L): HA 4.130 4.130 4.307 -0.177 RESID 348 (L): C 178.500 178.500 177.443 1.057 RESID 348 (L): CA 57.000 57.000 57.083 -0.083 RESID 348 (L): CB 42.110 42.110 42.659 -0.549 RESID 348 (L): H 8.199 8.199 7.860 0.339 N HA C CA CB H RESID 317 (V): 2.208 -0.087 -1.740 -0.824 -1.026 -0.505 RESID 318 (W): 2.346 0.137 0.375 0.155 0.339 -0.239 RESID 319 (E): -1.274 0.412 1.177 0.048 0.757 0.206 RESID 320 (I): 0.850 -0.321 1.833 3.104 -0.183 -0.319 RESID 321 (L): -0.602 0.011 -0.260 -0.259 1.440 0.131 RESID 322 (R): -1.756 -0.248 -0.157 0.318 -0.282 0.448 RESID 323 (Q): -1.539 0.003 -0.362 -0.406 -0.856 -0.317 RESID 324 (A): -0.073 0.075 -1.029 0.122 0.299 0.044 RESID 326 (P): ----- 1.195 1.503 -0.586 0.152 ----- RESID 327 (S): 0.641 -0.193 0.129 0.372 -0.631 0.121 RESID 328 (E): 0.104 -0.025 -0.951 -0.309 1.058 0.618 RESID 329 (Y): -2.222 0.196 -0.183 -1.884 -0.588 0.022 RESID 330 (E): -1.159 0.273 -0.050 0.832 -0.203 -0.213 RESID 331 (R): 2.405 0.094 -0.204 0.586 10.877 0.703 RESID 332 (I): 0.388 0.018 0.194 1.191 1.416 -0.125 RESID 333 (A): -0.619 -0.332 -0.432 0.571 -0.233 0.756 RESID 334 (F): 0.179 -0.004 0.274 2.110 1.057 0.643 RESID 335 (Q): 1.252 -0.175 0.065 -0.223 -0.111 0.242 RESID 336 (H): -0.643 -0.243 -0.170 0.959 0.419 -0.030 RESID 337 (G): 0.664 ----- 0.307 0.667 ----- -0.130 RESID 338 (V): -0.451 -0.340 0.016 0.756 -0.831 0.098 RESID 339 (T): 2.258 -0.247 0.076 -0.502 -0.457 -0.251 RESID 340 (D): -1.396 -0.467 -0.556 -0.525 0.080 0.149 RESID 341 (L): -0.523 -0.102 0.318 0.271 -0.571 0.703 RESID 342 (R): -0.620 -0.060 0.675 0.093 -0.032 0.024 RESID 343 (G): 0.369 ----- -0.007 -0.017 ----- -0.549 RESID 344 (M): 1.861 -0.199 -0.775 1.938 0.981 0.378 RESID 345 (L): -1.516 0.074 0.692 0.010 0.082 -0.147 RESID 346 (K): -0.640 0.035 0.552 0.009 0.179 -0.304 RESID 347 (R): 1.954 0.286 0.990 0.739 0.143 0.302 RESID 348 (L): -0.902 -0.177 1.057 -0.083 -0.549 0.339 DATA CS_STAT_INFO N RMS: 1.306 ppm Count: 31 Average Difference: -0.044 +/- 1.327 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 34 Average Difference: -0.014 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.764 ppm Count: 32 Average Difference: -0.143 +/- 0.763 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 32 Average Difference: -0.319 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 2.090 ppm Count: 30 Average Difference: -0.412 +/- 2.084 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 31 Average Difference: -0.086 +/- 0.362 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 121.019 0.209 RESID 316 (D): HA 4.550 4.550 4.802 -0.252 RESID 316 (D): C 177.400 177.400 177.267 0.133 RESID 316 (D): CA 54.770 54.770 53.578 1.192 RESID 316 (D): CB 41.030 41.030 41.528 -0.498 RESID 316 (D): H 8.199 8.199 8.822 -0.623 RESID 317 (V): N 121.668 121.668 120.808 0.860 RESID 317 (V): HA 3.310 3.310 3.110 0.200 RESID 317 (V): C 175.800 175.800 176.695 -0.895 RESID 317 (V): CA 64.710 64.710 65.479 -0.769 RESID 317 (V): CB 31.040 31.040 31.910 -0.869 RESID 317 (V): H 8.096 8.096 8.464 -0.368 RESID 318 (W): N 121.197 121.197 117.429 3.768 RESID 318 (W): HA 4.260 4.260 4.318 -0.058 RESID 318 (W): C 177.500 177.500 176.753 0.747 RESID 318 (W): CA 59.610 59.610 58.513 1.097 RESID 318 (W): CB 28.820 28.820 28.474 0.346 RESID 318 (W): H 7.706 7.706 8.114 -0.408 RESID 319 (E): N 117.895 117.895 120.764 -2.869 RESID 319 (E): HA 4.050 4.050 3.640 0.410 RESID 319 (E): C 178.500 178.500 177.934 0.566 RESID 319 (E): CA 58.300 58.300 58.821 -0.521 RESID 319 (E): CB 29.260 29.260 28.718 0.542 RESID 319 (E): H 7.604 7.604 7.100 0.504 RESID 320 (I): N 119.002 119.002 119.230 -0.228 RESID 320 (I): HA 3.680 3.680 3.815 -0.135 RESID 320 (I): C 179.300 179.300 177.786 1.514 RESID 320 (I): CA 64.350 64.350 64.675 -0.325 RESID 320 (I): CB 37.940 37.940 38.418 -0.478 RESID 320 (I): H 7.428 7.428 7.806 -0.378 RESID 321 (L): N 119.705 119.705 120.281 -0.576 RESID 321 (L): HA 3.850 3.850 4.037 -0.187 RESID 321 (L): C 178.600 178.600 178.340 0.260 RESID 321 (L): CA 57.590 57.590 57.486 0.104 RESID 321 (L): CB 41.990 41.990 40.549 1.441 RESID 321 (L): H 8.231 8.231 7.913 0.318 RESID 322 (R): N 116.816 116.816 117.561 -0.745 RESID 322 (R): HA 3.790 3.790 4.022 -0.232 RESID 322 (R): C 177.500 177.500 177.795 -0.295 RESID 322 (R): CA 59.180 59.180 58.850 0.330 RESID 322 (R): CB 29.930 29.930 30.217 -0.287 RESID 322 (R): H 8.068 8.068 7.564 0.504 RESID 323 (Q): N 114.097 114.097 116.170 -2.073 RESID 323 (Q): HA 4.420 4.420 4.438 -0.018 RESID 323 (Q): C 175.300 175.300 176.221 -0.921 RESID 323 (Q): CA 55.190 55.190 55.774 -0.584 RESID 323 (Q): CB 29.880 29.880 30.770 -0.890 RESID 323 (Q): H 7.275 7.275 7.702 -0.427 RESID 324 (A): N 124.443 124.443 124.845 -0.402 RESID 324 (A): HA 4.660 4.660 4.651 0.009 RESID 324 (A): C 174.300 174.300 175.186 -0.886 RESID 324 (A): CA 50.400 50.400 50.201 0.199 RESID 324 (A): CB 18.930 18.930 18.676 0.254 RESID 324 (A): H 7.634 7.634 7.827 -0.193 RESID 326 (P): HA 3.820 3.820 2.755 1.065 RESID 326 (P): C 178.300 178.300 177.917 0.383 RESID 326 (P): CA 63.730 63.730 64.927 -1.198 RESID 326 (P): CB 31.790 31.790 31.413 0.377 RESID 327 (S): N 111.738 111.738 111.139 0.599 RESID 327 (S): HA 4.100 4.100 4.263 -0.163 RESID 327 (S): C 175.800 175.800 175.562 0.238 RESID 327 (S): CA 60.170 60.170 60.555 -0.385 RESID 327 (S): CB 62.070 62.070 62.450 -0.380 RESID 327 (S): H 7.938 7.938 8.101 -0.163 RESID 328 (E): N 119.807 119.807 119.245 0.562 RESID 328 (E): HA 4.530 4.530 4.572 -0.042 RESID 328 (E): C 176.500 176.500 177.481 -0.981 RESID 328 (E): CA 55.560 55.560 55.830 -0.270 RESID 328 (E): CB 30.710 30.710 29.448 1.262 RESID 328 (E): H 8.201 8.201 7.787 0.414 RESID 329 (Y): N 118.008 118.008 120.250 -2.242 RESID 329 (Y): HA 4.200 4.200 4.125 0.075 RESID 329 (Y): C 177.300 177.300 177.939 -0.639 RESID 329 (Y): CA 58.690 58.690 60.188 -1.498 RESID 329 (Y): CB 37.030 37.030 37.679 -0.649 RESID 329 (Y): H 7.458 7.458 7.380 0.078 RESID 330 (E): N 117.216 117.216 118.331 -1.115 RESID 330 (E): HA 3.870 3.870 4.074 -0.204 RESID 330 (E): C 178.500 178.500 179.050 -0.550 RESID 330 (E): CA 60.390 60.390 59.979 0.411 RESID 330 (E): CB 28.900 28.900 29.209 -0.308 RESID 330 (E): H 8.679 8.679 8.814 -0.135 RESID 331 (R): N 121.169 121.169 119.613 1.556 RESID 331 (R): HA 4.130 4.130 4.195 -0.065 RESID 331 (R): C 178.900 178.900 179.100 -0.200 RESID 331 (R): CA 59.360 59.360 59.263 0.097 RESID 331 (R): CB 41.060 41.060 30.078 10.982 RESID 331 (R): H 8.201 8.201 8.153 0.048 RESID 332 (I): N 120.544 120.544 120.181 0.363 RESID 332 (I): HA 3.830 3.830 4.086 -0.256 RESID 332 (I): C 178.400 178.400 178.028 0.372 RESID 332 (I): CA 64.920 64.920 62.494 2.426 RESID 332 (I): CB 38.310 38.310 37.149 1.161 RESID 332 (I): H 8.320 8.320 8.183 0.137 RESID 333 (A): N 122.141 122.141 123.675 -1.534 RESID 333 (A): HA 3.820 3.820 4.074 -0.254 RESID 333 (A): C 179.500 179.500 179.612 -0.112 RESID 333 (A): CA 55.640 55.640 55.202 0.438 RESID 333 (A): CB 18.240 18.240 18.293 -0.053 RESID 333 (A): H 8.709 8.709 8.353 0.356 RESID 334 (F): N 118.102 118.102 119.424 -1.322 RESID 334 (F): HA 4.350 4.350 4.075 0.275 RESID 334 (F): C 179.400 179.400 177.665 1.735 RESID 334 (F): CA 60.710 60.710 61.895 -1.185 RESID 334 (F): CB 38.870 38.870 39.175 -0.305 RESID 334 (F): H 8.275 8.275 8.193 0.082 RESID 335 (Q): N 119.590 119.590 116.864 2.726 RESID 335 (Q): HA 3.890 3.890 3.906 -0.016 RESID 335 (Q): C 176.900 176.900 177.927 -1.027 RESID 335 (Q): CA 58.130 58.130 58.343 -0.213 RESID 335 (Q): CB 28.400 28.400 28.753 -0.353 RESID 335 (Q): H 8.382 8.382 7.782 0.600 RESID 336 (H): N 114.779 114.779 115.726 -0.947 RESID 336 (H): HA 4.500 4.500 4.518 -0.018 RESID 336 (H): C 174.800 174.800 175.855 -1.055 RESID 336 (H): CA 56.640 56.640 57.097 -0.457 RESID 336 (H): CB 30.340 30.340 30.301 0.039 RESID 336 (H): H 7.753 7.753 7.885 -0.132 RESID 337 (G): N 108.669 108.669 107.280 1.389 RESID 337 (G): C 174.400 174.400 174.057 0.343 RESID 337 (G): CA 46.440 46.440 45.221 1.220 RESID 337 (G): H 7.698 7.698 7.984 -0.286 RESID 338 (V): N 120.862 120.862 121.735 -0.873 RESID 338 (V): HA 4.000 4.000 4.110 -0.110 RESID 338 (V): C 175.900 175.900 175.964 -0.064 RESID 338 (V): CA 62.460 62.460 62.969 -0.509 RESID 338 (V): CB 32.060 32.060 32.179 -0.119 RESID 338 (V): H 8.216 8.216 8.152 0.064 RESID 339 (T): N 117.786 117.786 117.141 0.645 RESID 339 (T): HA 4.340 4.340 4.392 -0.052 RESID 339 (T): C 174.800 174.800 174.867 -0.067 RESID 339 (T): CA 62.500 62.500 62.719 -0.219 RESID 339 (T): CB 69.300 69.300 69.564 -0.264 RESID 339 (T): H 8.285 8.285 8.492 -0.207 RESID 340 (D): N 122.147 122.147 123.607 -1.460 RESID 340 (D): HA 4.280 4.280 4.806 -0.526 RESID 340 (D): C 175.800 175.800 176.004 -0.204 RESID 340 (D): CA 52.440 52.440 52.655 -0.215 RESID 340 (D): CB 40.020 40.020 40.261 -0.242 RESID 340 (D): H 8.068 8.068 7.890 0.178 RESID 341 (L): N 125.614 125.614 126.034 -0.420 RESID 341 (L): HA 3.960 3.960 4.063 -0.103 RESID 341 (L): C 178.200 178.200 177.868 0.332 RESID 341 (L): CA 57.540 57.540 57.373 0.167 RESID 341 (L): CB 41.720 41.720 42.403 -0.682 RESID 341 (L): H 8.520 8.520 7.834 0.686 RESID 342 (R): N 118.141 118.141 118.747 -0.606 RESID 342 (R): HA 3.930 3.930 4.008 -0.078 RESID 342 (R): C 179.500 179.500 178.795 0.705 RESID 342 (R): CA 59.560 59.560 59.368 0.192 RESID 342 (R): CB 29.550 29.550 29.617 -0.067 RESID 342 (R): H 8.501 8.501 8.483 0.018 RESID 343 (G): N 108.347 108.347 108.277 0.070 RESID 343 (G): C 176.300 176.300 176.373 -0.073 RESID 343 (G): CA 46.940 46.940 47.055 -0.115 RESID 343 (G): H 8.353 8.353 8.897 -0.544 RESID 344 (M): N 122.736 122.736 120.757 1.979 RESID 344 (M): HA 4.170 4.170 4.276 -0.106 RESID 344 (M): C 177.800 177.800 178.597 -0.797 RESID 344 (M): CA 58.620 58.620 56.766 1.854 RESID 344 (M): CB 32.780 32.780 31.865 0.915 RESID 344 (M): H 7.984 7.984 7.564 0.420 RESID 345 (L): N 118.666 118.666 119.193 -0.527 RESID 345 (L): HA 3.990 3.990 3.879 0.111 RESID 345 (L): C 179.400 179.400 179.042 0.358 RESID 345 (L): CA 57.640 57.640 57.431 0.209 RESID 345 (L): CB 41.180 41.180 41.148 0.032 RESID 345 (L): H 8.340 8.340 8.098 0.242 RESID 346 (K): N 119.190 119.190 118.548 0.642 RESID 346 (K): HA 4.040 4.040 4.104 -0.064 RESID 346 (K): C 179.000 179.000 178.534 0.466 RESID 346 (K): CA 59.140 59.140 58.758 0.383 RESID 346 (K): CB 32.340 32.340 32.362 -0.022 RESID 346 (K): H 7.786 7.786 8.015 -0.229 RESID 347 (R): N 119.664 119.664 117.624 2.040 RESID 347 (R): HA 4.080 4.080 4.157 -0.077 RESID 347 (R): C 178.600 178.600 177.026 1.574 RESID 347 (R): CA 58.370 58.370 55.856 2.514 RESID 347 (R): CB 30.120 30.120 29.724 0.396 RESID 347 (R): H 7.786 7.786 7.788 -0.003 RESID 348 (L): N 120.259 120.259 120.229 0.030 RESID 348 (L): HA 4.130 4.130 3.884 0.246 RESID 348 (L): C 178.500 178.500 176.228 2.272 RESID 348 (L): CA 57.000 57.000 57.512 -0.512 RESID 348 (L): CB 42.110 42.110 42.088 0.022 RESID 348 (L): H 8.199 8.199 7.502 0.697 N HA C CA CB H RESID 317 (V): 0.860 0.200 -0.895 -0.769 -0.869 -0.368 RESID 318 (W): 3.768 -0.058 0.747 1.097 0.346 -0.408 RESID 319 (E): -2.869 0.410 0.566 -0.521 0.542 0.504 RESID 320 (I): -0.228 -0.135 1.514 -0.325 -0.478 -0.378 RESID 321 (L): -0.576 -0.187 0.260 0.104 1.441 0.318 RESID 322 (R): -0.745 -0.232 -0.295 0.330 -0.287 0.504 RESID 323 (Q): -2.073 -0.018 -0.921 -0.584 -0.890 -0.427 RESID 324 (A): -0.402 0.009 -0.886 0.199 0.254 -0.193 RESID 326 (P): ----- 1.065 0.383 -1.198 0.377 ----- RESID 327 (S): 0.599 -0.163 0.238 -0.385 -0.380 -0.163 RESID 328 (E): 0.562 -0.042 -0.981 -0.270 1.262 0.414 RESID 329 (Y): -2.242 0.075 -0.639 -1.498 -0.649 0.078 RESID 330 (E): -1.115 -0.204 -0.550 0.411 -0.308 -0.135 RESID 331 (R): 1.556 -0.065 -0.200 0.097 10.982 0.048 RESID 332 (I): 0.363 -0.256 0.372 2.426 1.161 0.137 RESID 333 (A): -1.534 -0.254 -0.112 0.438 -0.053 0.356 RESID 334 (F): -1.322 0.275 1.735 -1.185 -0.305 0.082 RESID 335 (Q): 2.726 -0.016 -1.027 -0.213 -0.353 0.600 RESID 336 (H): -0.947 -0.018 -1.055 -0.457 0.039 -0.132 RESID 337 (G): 1.389 ----- 0.343 1.220 ----- -0.286 RESID 338 (V): -0.873 -0.110 -0.064 -0.509 -0.119 0.064 RESID 339 (T): 0.645 -0.052 -0.067 -0.219 -0.264 -0.207 RESID 340 (D): -1.460 -0.526 -0.204 -0.215 -0.242 0.178 RESID 341 (L): -0.420 -0.103 0.332 0.167 -0.682 0.686 RESID 342 (R): -0.606 -0.078 0.705 0.192 -0.067 0.018 RESID 343 (G): 0.070 ----- -0.073 -0.115 ----- -0.544 RESID 344 (M): 1.979 -0.106 -0.797 1.854 0.915 0.420 RESID 345 (L): -0.527 0.111 0.358 0.209 0.032 0.242 RESID 346 (K): 0.642 -0.064 0.466 0.383 -0.022 -0.229 RESID 347 (R): 2.040 -0.077 1.574 2.514 0.396 -0.003 RESID 348 (L): 0.030 0.246 2.272 -0.512 0.022 0.697 DATA CS_STAT_INFO N RMS: 1.449 ppm Count: 31 Average Difference: 0.016 +/- 1.473 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 34 Average Difference: -0.015 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 32 Average Difference: -0.101 +/- 0.844 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 32 Average Difference: -0.120 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 2.088 ppm Count: 30 Average Difference: -0.377 +/- 2.089 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 31 Average Difference: -0.040 +/- 0.368 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 120.785 0.443 RESID 316 (D): HA 4.550 4.550 4.619 -0.069 RESID 316 (D): C 177.400 177.400 177.193 0.207 RESID 316 (D): CA 54.770 54.770 53.544 1.226 RESID 316 (D): CB 41.030 41.030 41.399 -0.369 RESID 316 (D): H 8.199 8.199 8.700 -0.501 RESID 317 (V): N 121.668 121.668 119.830 1.838 RESID 317 (V): HA 3.310 3.310 3.554 -0.244 RESID 317 (V): C 175.800 175.800 177.625 -1.825 RESID 317 (V): CA 64.710 64.710 65.889 -1.179 RESID 317 (V): CB 31.040 31.040 31.937 -0.897 RESID 317 (V): H 8.096 8.096 8.725 -0.629 RESID 318 (W): N 121.197 121.197 118.520 2.677 RESID 318 (W): HA 4.260 4.260 4.237 0.023 RESID 318 (W): C 177.500 177.500 177.209 0.291 RESID 318 (W): CA 59.610 59.610 59.145 0.465 RESID 318 (W): CB 28.820 28.820 28.407 0.413 RESID 318 (W): H 7.706 7.706 8.376 -0.670 RESID 319 (E): N 117.895 117.895 120.861 -2.966 RESID 319 (E): HA 4.050 4.050 3.750 0.300 RESID 319 (E): C 178.500 178.500 178.098 0.402 RESID 319 (E): CA 58.300 58.300 58.754 -0.454 RESID 319 (E): CB 29.260 29.260 28.584 0.676 RESID 319 (E): H 7.604 7.604 7.071 0.533 RESID 320 (I): N 119.002 119.002 120.219 -1.217 RESID 320 (I): HA 3.680 3.680 3.685 -0.005 RESID 320 (I): C 179.300 179.300 177.946 1.354 RESID 320 (I): CA 64.350 64.350 65.174 -0.825 RESID 320 (I): CB 37.940 37.940 38.228 -0.288 RESID 320 (I): H 7.428 7.428 7.720 -0.292 RESID 321 (L): N 119.705 119.705 119.212 0.493 RESID 321 (L): HA 3.850 3.850 3.904 -0.054 RESID 321 (L): C 178.600 178.600 178.795 -0.195 RESID 321 (L): CA 57.590 57.590 57.633 -0.043 RESID 321 (L): CB 41.990 41.990 40.917 1.073 RESID 321 (L): H 8.231 8.231 8.234 -0.003 RESID 322 (R): N 116.816 116.816 118.354 -1.538 RESID 322 (R): HA 3.790 3.790 4.054 -0.264 RESID 322 (R): C 177.500 177.500 177.538 -0.038 RESID 322 (R): CA 59.180 59.180 58.814 0.366 RESID 322 (R): CB 29.930 29.930 30.260 -0.330 RESID 322 (R): H 8.068 8.068 7.674 0.394 RESID 323 (Q): N 114.097 114.097 116.430 -2.333 RESID 323 (Q): HA 4.420 4.420 4.450 -0.030 RESID 323 (Q): C 175.300 175.300 176.089 -0.789 RESID 323 (Q): CA 55.190 55.190 55.647 -0.457 RESID 323 (Q): CB 29.880 29.880 30.491 -0.611 RESID 323 (Q): H 7.275 7.275 7.587 -0.311 RESID 324 (A): N 124.443 124.443 124.731 -0.288 RESID 324 (A): HA 4.660 4.660 4.546 0.114 RESID 324 (A): C 174.300 174.300 175.410 -1.110 RESID 324 (A): CA 50.400 50.400 50.658 -0.258 RESID 324 (A): CB 18.930 18.930 18.782 0.148 RESID 324 (A): H 7.634 7.634 7.660 -0.026 RESID 326 (P): HA 3.820 3.820 2.430 1.390 RESID 326 (P): C 178.300 178.300 177.908 0.392 RESID 326 (P): CA 63.730 63.730 64.732 -1.002 RESID 326 (P): CB 31.790 31.790 31.488 0.302 RESID 327 (S): N 111.738 111.738 110.241 1.497 RESID 327 (S): HA 4.100 4.100 4.248 -0.148 RESID 327 (S): C 175.800 175.800 175.556 0.244 RESID 327 (S): CA 60.170 60.170 60.212 -0.042 RESID 327 (S): CB 62.070 62.070 62.751 -0.681 RESID 327 (S): H 7.938 7.938 8.152 -0.214 RESID 328 (E): N 119.807 119.807 120.489 -0.682 RESID 328 (E): HA 4.530 4.530 4.606 -0.076 RESID 328 (E): C 176.500 176.500 176.490 0.010 RESID 328 (E): CA 55.560 55.560 55.354 0.206 RESID 328 (E): CB 30.710 30.710 29.606 1.104 RESID 328 (E): H 8.201 8.201 7.781 0.420 RESID 329 (Y): N 118.008 118.008 120.236 -2.228 RESID 329 (Y): HA 4.200 4.200 4.152 0.048 RESID 329 (Y): C 177.300 177.300 177.901 -0.601 RESID 329 (Y): CA 58.690 58.690 59.920 -1.230 RESID 329 (Y): CB 37.030 37.030 38.052 -1.022 RESID 329 (Y): H 7.458 7.458 7.606 -0.148 RESID 330 (E): N 117.216 117.216 118.840 -1.624 RESID 330 (E): HA 3.870 3.870 4.025 -0.155 RESID 330 (E): C 178.500 178.500 178.866 -0.366 RESID 330 (E): CA 60.390 60.390 60.365 0.025 RESID 330 (E): CB 28.900 28.900 29.455 -0.555 RESID 330 (E): H 8.679 8.679 8.721 -0.042 RESID 331 (R): N 121.169 121.169 119.651 1.518 RESID 331 (R): HA 4.130 4.130 4.218 -0.088 RESID 331 (R): C 178.900 178.900 179.177 -0.277 RESID 331 (R): CA 59.360 59.360 59.281 0.079 RESID 331 (R): CB 41.060 41.060 30.065 10.995 RESID 331 (R): H 8.201 8.201 8.285 -0.084 RESID 332 (I): N 120.544 120.544 119.627 0.917 RESID 332 (I): HA 3.830 3.830 3.761 0.069 RESID 332 (I): C 178.400 178.400 177.923 0.477 RESID 332 (I): CA 64.920 64.920 63.220 1.700 RESID 332 (I): CB 38.310 38.310 36.828 1.482 RESID 332 (I): H 8.320 8.320 8.245 0.075 RESID 333 (A): N 122.141 122.141 123.729 -1.588 RESID 333 (A): HA 3.820 3.820 3.958 -0.138 RESID 333 (A): C 179.500 179.500 179.612 -0.112 RESID 333 (A): CA 55.640 55.640 55.235 0.405 RESID 333 (A): CB 18.240 18.240 18.177 0.063 RESID 333 (A): H 8.709 8.709 7.936 0.773 RESID 334 (F): N 118.102 118.102 117.161 0.941 RESID 334 (F): HA 4.350 4.350 4.567 -0.217 RESID 334 (F): C 179.400 179.400 179.090 0.310 RESID 334 (F): CA 60.710 60.710 60.342 0.368 RESID 334 (F): CB 38.870 38.870 38.711 0.159 RESID 334 (F): H 8.275 8.275 8.258 0.017 RESID 335 (Q): N 119.590 119.590 119.702 -0.112 RESID 335 (Q): HA 3.890 3.890 4.070 -0.180 RESID 335 (Q): C 176.900 176.900 176.686 0.214 RESID 335 (Q): CA 58.130 58.130 58.129 0.001 RESID 335 (Q): CB 28.400 28.400 28.301 0.099 RESID 335 (Q): H 8.382 8.382 7.972 0.410 RESID 336 (H): N 114.779 114.779 115.589 -0.810 RESID 336 (H): HA 4.500 4.500 4.764 -0.264 RESID 336 (H): C 174.800 174.800 174.950 -0.150 RESID 336 (H): CA 56.640 56.640 55.590 1.050 RESID 336 (H): CB 30.340 30.340 29.658 0.682 RESID 336 (H): H 7.753 7.753 7.535 0.218 RESID 337 (G): N 108.669 108.669 108.574 0.095 RESID 337 (G): C 174.400 174.400 173.995 0.405 RESID 337 (G): CA 46.440 46.440 45.669 0.771 RESID 337 (G): H 7.698 7.698 7.737 -0.039 RESID 338 (V): N 120.862 120.862 121.800 -0.938 RESID 338 (V): HA 4.000 4.000 4.155 -0.155 RESID 338 (V): C 175.900 175.900 175.735 0.165 RESID 338 (V): CA 62.460 62.460 61.698 0.762 RESID 338 (V): CB 32.060 32.060 32.281 -0.221 RESID 338 (V): H 8.216 8.216 7.995 0.221 RESID 339 (T): N 117.786 117.786 117.459 0.327 RESID 339 (T): HA 4.340 4.340 3.864 0.476 RESID 339 (T): C 174.800 174.800 174.354 0.446 RESID 339 (T): CA 62.500 62.500 62.691 -0.191 RESID 339 (T): CB 69.300 69.300 69.417 -0.117 RESID 339 (T): H 8.285 8.285 8.498 -0.213 RESID 340 (D): N 122.147 122.147 123.386 -1.239 RESID 340 (D): HA 4.280 4.280 4.725 -0.445 RESID 340 (D): C 175.800 175.800 176.151 -0.351 RESID 340 (D): CA 52.440 52.440 52.772 -0.332 RESID 340 (D): CB 40.020 40.020 40.248 -0.228 RESID 340 (D): H 8.068 8.068 7.760 0.308 RESID 341 (L): N 125.614 125.614 126.743 -1.129 RESID 341 (L): HA 3.960 3.960 4.020 -0.060 RESID 341 (L): C 178.200 178.200 177.900 0.300 RESID 341 (L): CA 57.540 57.540 57.215 0.325 RESID 341 (L): CB 41.720 41.720 42.327 -0.607 RESID 341 (L): H 8.520 8.520 7.690 0.830 RESID 342 (R): N 118.141 118.141 118.797 -0.656 RESID 342 (R): HA 3.930 3.930 3.974 -0.044 RESID 342 (R): C 179.500 179.500 178.788 0.712 RESID 342 (R): CA 59.560 59.560 59.340 0.220 RESID 342 (R): CB 29.550 29.550 29.593 -0.043 RESID 342 (R): H 8.501 8.501 8.424 0.077 RESID 343 (G): N 108.347 108.347 107.731 0.616 RESID 343 (G): C 176.300 176.300 176.129 0.171 RESID 343 (G): CA 46.940 46.940 47.095 -0.155 RESID 343 (G): H 8.353 8.353 8.904 -0.551 RESID 344 (M): N 122.736 122.736 120.581 2.155 RESID 344 (M): HA 4.170 4.170 4.372 -0.202 RESID 344 (M): C 177.800 177.800 178.333 -0.533 RESID 344 (M): CA 58.620 58.620 56.662 1.958 RESID 344 (M): CB 32.780 32.780 31.875 0.905 RESID 344 (M): H 7.984 7.984 7.362 0.622 RESID 345 (L): N 118.666 118.666 119.912 -1.246 RESID 345 (L): HA 3.990 3.990 3.940 0.050 RESID 345 (L): C 179.400 179.400 178.916 0.484 RESID 345 (L): CA 57.640 57.640 57.569 0.071 RESID 345 (L): CB 41.180 41.180 40.847 0.333 RESID 345 (L): H 8.340 8.340 8.401 -0.061 RESID 346 (K): N 119.190 119.190 119.826 -0.636 RESID 346 (K): HA 4.040 4.040 3.992 0.048 RESID 346 (K): C 179.000 179.000 178.348 0.652 RESID 346 (K): CA 59.140 59.140 59.114 0.026 RESID 346 (K): CB 32.340 32.340 32.104 0.236 RESID 346 (K): H 7.786 7.786 8.173 -0.387 RESID 347 (R): N 119.664 119.664 117.596 2.068 RESID 347 (R): HA 4.080 4.080 3.743 0.337 RESID 347 (R): C 178.600 178.600 177.545 1.055 RESID 347 (R): CA 58.370 58.370 57.551 0.819 RESID 347 (R): CB 30.120 30.120 29.736 0.384 RESID 347 (R): H 7.786 7.786 7.344 0.442 RESID 348 (L): N 120.259 120.259 119.876 0.383 RESID 348 (L): HA 4.130 4.130 4.252 -0.122 RESID 348 (L): C 178.500 178.500 176.815 1.685 RESID 348 (L): CA 57.000 57.000 57.709 -0.709 RESID 348 (L): CB 42.110 42.110 42.541 -0.431 RESID 348 (L): H 8.199 8.199 7.871 0.328 N HA C CA CB H RESID 317 (V): 1.838 -0.244 -1.825 -1.179 -0.897 -0.629 RESID 318 (W): 2.677 0.023 0.291 0.465 0.413 -0.670 RESID 319 (E): -2.966 0.300 0.402 -0.454 0.676 0.533 RESID 320 (I): -1.217 -0.005 1.354 -0.825 -0.288 -0.292 RESID 321 (L): 0.493 -0.054 -0.195 -0.043 1.073 -0.003 RESID 322 (R): -1.538 -0.264 -0.038 0.366 -0.330 0.394 RESID 323 (Q): -2.333 -0.030 -0.789 -0.457 -0.611 -0.311 RESID 324 (A): -0.288 0.114 -1.110 -0.258 0.148 -0.026 RESID 326 (P): ----- 1.390 0.392 -1.002 0.302 ----- RESID 327 (S): 1.497 -0.148 0.244 -0.042 -0.681 -0.214 RESID 328 (E): -0.682 -0.076 0.010 0.206 1.104 0.420 RESID 329 (Y): -2.228 0.048 -0.601 -1.230 -1.022 -0.148 RESID 330 (E): -1.624 -0.155 -0.366 0.025 -0.555 -0.042 RESID 331 (R): 1.518 -0.088 -0.277 0.079 10.995 -0.084 RESID 332 (I): 0.917 0.069 0.477 1.700 1.482 0.075 RESID 333 (A): -1.588 -0.138 -0.112 0.405 0.063 0.773 RESID 334 (F): 0.941 -0.217 0.310 0.368 0.159 0.017 RESID 335 (Q): -0.112 -0.180 0.214 0.001 0.099 0.410 RESID 336 (H): -0.810 -0.264 -0.150 1.050 0.682 0.218 RESID 337 (G): 0.095 ----- 0.405 0.771 ----- -0.039 RESID 338 (V): -0.938 -0.155 0.165 0.762 -0.221 0.221 RESID 339 (T): 0.327 0.476 0.446 -0.191 -0.117 -0.213 RESID 340 (D): -1.239 -0.445 -0.351 -0.332 -0.228 0.308 RESID 341 (L): -1.129 -0.060 0.300 0.325 -0.607 0.830 RESID 342 (R): -0.656 -0.044 0.712 0.220 -0.043 0.077 RESID 343 (G): 0.616 ----- 0.171 -0.155 ----- -0.551 RESID 344 (M): 2.155 -0.202 -0.533 1.958 0.905 0.622 RESID 345 (L): -1.246 0.050 0.484 0.071 0.333 -0.061 RESID 346 (K): -0.636 0.048 0.652 0.026 0.236 -0.387 RESID 347 (R): 2.068 0.337 1.055 0.819 0.384 0.442 RESID 348 (L): 0.383 -0.122 1.685 -0.709 -0.431 0.328 DATA CS_STAT_INFO N RMS: 1.418 ppm Count: 31 Average Difference: 0.170 +/- 1.431 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 34 Average Difference: -0.029 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.675 ppm Count: 32 Average Difference: -0.113 +/- 0.676 ppm DATA CS_STAT_INFO CA RMS: 0.745 ppm Count: 32 Average Difference: -0.124 +/- 0.747 ppm DATA CS_STAT_INFO CB RMS: 2.096 ppm Count: 30 Average Difference: -0.422 +/- 2.089 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 31 Average Difference: -0.048 +/- 0.398 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 120.443 0.785 RESID 316 (D): HA 4.550 4.550 4.377 0.173 RESID 316 (D): C 177.400 177.400 177.915 -0.515 RESID 316 (D): CA 54.770 54.770 55.956 -1.186 RESID 316 (D): CB 41.030 41.030 40.181 0.849 RESID 316 (D): H 8.199 8.199 8.480 -0.281 RESID 317 (V): N 121.668 121.668 118.132 3.536 RESID 317 (V): HA 3.310 3.310 3.492 -0.182 RESID 317 (V): C 175.800 175.800 177.704 -1.904 RESID 317 (V): CA 64.710 64.710 65.372 -0.662 RESID 317 (V): CB 31.040 31.040 31.750 -0.710 RESID 317 (V): H 8.096 8.096 7.980 0.116 RESID 318 (W): N 121.197 121.197 117.762 3.435 RESID 318 (W): HA 4.260 4.260 4.372 -0.112 RESID 318 (W): C 177.500 177.500 177.580 -0.080 RESID 318 (W): CA 59.610 59.610 58.302 1.308 RESID 318 (W): CB 28.820 28.820 28.366 0.454 RESID 318 (W): H 7.706 7.706 7.973 -0.267 RESID 319 (E): N 117.895 117.895 121.391 -3.496 RESID 319 (E): HA 4.050 4.050 3.742 0.308 RESID 319 (E): C 178.500 178.500 178.883 -0.383 RESID 319 (E): CA 58.300 58.300 59.016 -0.716 RESID 319 (E): CB 29.260 29.260 29.050 0.210 RESID 319 (E): H 7.604 7.604 6.602 1.002 RESID 320 (I): N 119.002 119.002 120.057 -1.055 RESID 320 (I): HA 3.680 3.680 3.742 -0.062 RESID 320 (I): C 179.300 179.300 178.480 0.820 RESID 320 (I): CA 64.350 64.350 64.710 -0.360 RESID 320 (I): CB 37.940 37.940 38.131 -0.191 RESID 320 (I): H 7.428 7.428 7.715 -0.287 RESID 321 (L): N 119.705 119.705 119.538 0.167 RESID 321 (L): HA 3.850 3.850 3.941 -0.091 RESID 321 (L): C 178.600 178.600 179.280 -0.680 RESID 321 (L): CA 57.590 57.590 57.536 0.054 RESID 321 (L): CB 41.990 41.990 40.942 1.048 RESID 321 (L): H 8.231 8.231 8.018 0.213 RESID 322 (R): N 116.816 116.816 119.173 -2.357 RESID 322 (R): HA 3.790 3.790 4.079 -0.289 RESID 322 (R): C 177.500 177.500 177.481 0.019 RESID 322 (R): CA 59.180 59.180 58.860 0.320 RESID 322 (R): CB 29.930 29.930 30.265 -0.335 RESID 322 (R): H 8.068 8.068 7.839 0.229 RESID 323 (Q): N 114.097 114.097 115.926 -1.829 RESID 323 (Q): HA 4.420 4.420 4.425 -0.005 RESID 323 (Q): C 175.300 175.300 175.315 -0.015 RESID 323 (Q): CA 55.190 55.190 55.209 -0.019 RESID 323 (Q): CB 29.880 29.880 29.525 0.355 RESID 323 (Q): H 7.275 7.275 7.778 -0.503 RESID 324 (A): N 124.443 124.443 124.664 -0.221 RESID 324 (A): HA 4.660 4.660 4.861 -0.201 RESID 324 (A): C 174.300 174.300 175.283 -0.983 RESID 324 (A): CA 50.400 50.400 49.676 0.724 RESID 324 (A): CB 18.930 18.930 19.198 -0.268 RESID 324 (A): H 7.634 7.634 7.625 0.009 RESID 326 (P): HA 3.820 3.820 2.511 1.309 RESID 326 (P): C 178.300 178.300 177.840 0.460 RESID 326 (P): CA 63.730 63.730 64.329 -0.599 RESID 326 (P): CB 31.790 31.790 31.473 0.318 RESID 327 (S): N 111.738 111.738 113.120 -1.382 RESID 327 (S): HA 4.100 4.100 4.260 -0.160 RESID 327 (S): C 175.800 175.800 175.488 0.312 RESID 327 (S): CA 60.170 60.170 60.088 0.082 RESID 327 (S): CB 62.070 62.070 62.788 -0.718 RESID 327 (S): H 7.938 7.938 7.941 -0.003 RESID 328 (E): N 119.807 119.807 119.639 0.168 RESID 328 (E): HA 4.530 4.530 4.544 -0.014 RESID 328 (E): C 176.500 176.500 176.469 0.031 RESID 328 (E): CA 55.560 55.560 55.434 0.126 RESID 328 (E): CB 30.710 30.710 30.167 0.543 RESID 328 (E): H 8.201 8.201 7.486 0.715 RESID 329 (Y): N 118.008 118.008 119.976 -1.968 RESID 329 (Y): HA 4.200 4.200 4.086 0.114 RESID 329 (Y): C 177.300 177.300 177.791 -0.491 RESID 329 (Y): CA 58.690 58.690 60.105 -1.415 RESID 329 (Y): CB 37.030 37.030 37.950 -0.920 RESID 329 (Y): H 7.458 7.458 7.417 0.041 RESID 330 (E): N 117.216 117.216 118.575 -1.359 RESID 330 (E): HA 3.870 3.870 3.512 0.358 RESID 330 (E): C 178.500 178.500 178.438 0.062 RESID 330 (E): CA 60.390 60.390 59.706 0.684 RESID 330 (E): CB 28.900 28.900 28.952 -0.052 RESID 330 (E): H 8.679 8.679 8.665 0.014 RESID 331 (R): N 121.169 121.169 119.505 1.664 RESID 331 (R): HA 4.130 4.130 4.071 0.059 RESID 331 (R): C 178.900 178.900 179.109 -0.209 RESID 331 (R): CA 59.360 59.360 59.029 0.332 RESID 331 (R): CB 41.060 41.060 30.127 10.933 RESID 331 (R): H 8.201 8.201 8.040 0.161 RESID 332 (I): N 120.544 120.544 119.946 0.598 RESID 332 (I): HA 3.830 3.830 3.661 0.169 RESID 332 (I): C 178.400 178.400 177.490 0.910 RESID 332 (I): CA 64.920 64.920 64.695 0.225 RESID 332 (I): CB 38.310 38.310 37.914 0.396 RESID 332 (I): H 8.320 8.320 8.297 0.023 RESID 333 (A): N 122.141 122.141 123.154 -1.013 RESID 333 (A): HA 3.820 3.820 4.110 -0.290 RESID 333 (A): C 179.500 179.500 179.808 -0.308 RESID 333 (A): CA 55.640 55.640 55.360 0.280 RESID 333 (A): CB 18.240 18.240 18.293 -0.053 RESID 333 (A): H 8.709 8.709 7.910 0.799 RESID 334 (F): N 118.102 118.102 116.652 1.450 RESID 334 (F): HA 4.350 4.350 4.429 -0.079 RESID 334 (F): C 179.400 179.400 178.438 0.962 RESID 334 (F): CA 60.710 60.710 58.160 2.550 RESID 334 (F): CB 38.870 38.870 37.882 0.988 RESID 334 (F): H 8.275 8.275 8.089 0.186 RESID 335 (Q): N 119.590 119.590 117.961 1.629 RESID 335 (Q): HA 3.890 3.890 4.066 -0.176 RESID 335 (Q): C 176.900 176.900 177.365 -0.465 RESID 335 (Q): CA 58.130 58.130 57.941 0.189 RESID 335 (Q): CB 28.400 28.400 28.312 0.088 RESID 335 (Q): H 8.382 8.382 7.685 0.697 RESID 336 (H): N 114.779 114.779 116.583 -1.804 RESID 336 (H): HA 4.500 4.500 4.722 -0.222 RESID 336 (H): C 174.800 174.800 175.303 -0.503 RESID 336 (H): CA 56.640 56.640 56.276 0.363 RESID 336 (H): CB 30.340 30.340 30.143 0.197 RESID 336 (H): H 7.753 7.753 7.616 0.137 RESID 337 (G): N 108.669 108.669 107.867 0.802 RESID 337 (G): C 174.400 174.400 174.172 0.228 RESID 337 (G): CA 46.440 46.440 45.374 1.066 RESID 337 (G): H 7.698 7.698 7.550 0.148 RESID 338 (V): N 120.862 120.862 122.113 -1.251 RESID 338 (V): HA 4.000 4.000 4.260 -0.260 RESID 338 (V): C 175.900 175.900 176.032 -0.132 RESID 338 (V): CA 62.460 62.460 62.345 0.115 RESID 338 (V): CB 32.060 32.060 32.376 -0.316 RESID 338 (V): H 8.216 8.216 8.235 -0.019 RESID 339 (T): N 117.786 117.786 117.567 0.219 RESID 339 (T): HA 4.340 4.340 4.544 -0.204 RESID 339 (T): C 174.800 174.800 174.878 -0.078 RESID 339 (T): CA 62.500 62.500 62.975 -0.475 RESID 339 (T): CB 69.300 69.300 69.491 -0.191 RESID 339 (T): H 8.285 8.285 8.592 -0.307 RESID 340 (D): N 122.147 122.147 123.920 -1.773 RESID 340 (D): HA 4.280 4.280 4.783 -0.503 RESID 340 (D): C 175.800 175.800 176.367 -0.567 RESID 340 (D): CA 52.440 52.440 52.968 -0.527 RESID 340 (D): CB 40.020 40.020 39.952 0.068 RESID 340 (D): H 8.068 8.068 8.009 0.059 RESID 341 (L): N 125.614 125.614 126.114 -0.500 RESID 341 (L): HA 3.960 3.960 4.080 -0.120 RESID 341 (L): C 178.200 178.200 177.904 0.296 RESID 341 (L): CA 57.540 57.540 57.363 0.177 RESID 341 (L): CB 41.720 41.720 42.320 -0.600 RESID 341 (L): H 8.520 8.520 7.768 0.752 RESID 342 (R): N 118.141 118.141 118.699 -0.558 RESID 342 (R): HA 3.930 3.930 3.974 -0.044 RESID 342 (R): C 179.500 179.500 178.815 0.685 RESID 342 (R): CA 59.560 59.560 59.410 0.150 RESID 342 (R): CB 29.550 29.550 29.536 0.014 RESID 342 (R): H 8.501 8.501 8.540 -0.039 RESID 343 (G): N 108.347 108.347 107.823 0.524 RESID 343 (G): C 176.300 176.300 176.311 -0.011 RESID 343 (G): CA 46.940 46.940 46.919 0.021 RESID 343 (G): H 8.353 8.353 8.859 -0.506 RESID 344 (M): N 122.736 122.736 120.727 2.009 RESID 344 (M): HA 4.170 4.170 4.357 -0.187 RESID 344 (M): C 177.800 177.800 178.496 -0.696 RESID 344 (M): CA 58.620 58.620 56.692 1.928 RESID 344 (M): CB 32.780 32.780 31.875 0.905 RESID 344 (M): H 7.984 7.984 7.564 0.420 RESID 345 (L): N 118.666 118.666 119.974 -1.308 RESID 345 (L): HA 3.990 3.990 3.934 0.056 RESID 345 (L): C 179.400 179.400 178.849 0.551 RESID 345 (L): CA 57.640 57.640 57.513 0.127 RESID 345 (L): CB 41.180 41.180 40.876 0.304 RESID 345 (L): H 8.340 8.340 8.552 -0.212 RESID 346 (K): N 119.190 119.190 119.865 -0.675 RESID 346 (K): HA 4.040 4.040 3.976 0.064 RESID 346 (K): C 179.000 179.000 178.365 0.635 RESID 346 (K): CA 59.140 59.140 59.168 -0.028 RESID 346 (K): CB 32.340 32.340 32.109 0.231 RESID 346 (K): H 7.786 7.786 8.050 -0.264 RESID 347 (R): N 119.664 119.664 117.820 1.844 RESID 347 (R): HA 4.080 4.080 3.743 0.338 RESID 347 (R): C 178.600 178.600 177.678 0.922 RESID 347 (R): CA 58.370 58.370 57.683 0.687 RESID 347 (R): CB 30.120 30.120 29.756 0.364 RESID 347 (R): H 7.786 7.786 7.330 0.456 RESID 348 (L): N 120.259 120.259 120.731 -0.472 RESID 348 (L): HA 4.130 4.130 4.261 -0.131 RESID 348 (L): C 178.500 178.500 177.300 1.200 RESID 348 (L): CA 57.000 57.000 57.572 -0.572 RESID 348 (L): CB 42.110 42.110 42.495 -0.385 RESID 348 (L): H 8.199 8.199 8.029 0.170 N HA C CA CB H RESID 317 (V): 3.536 -0.182 -1.904 -0.662 -0.710 0.116 RESID 318 (W): 3.435 -0.112 -0.080 1.308 0.454 -0.267 RESID 319 (E): -3.496 0.308 -0.383 -0.716 0.210 1.002 RESID 320 (I): -1.055 -0.062 0.820 -0.360 -0.191 -0.287 RESID 321 (L): 0.167 -0.091 -0.680 0.054 1.048 0.213 RESID 322 (R): -2.357 -0.289 0.019 0.320 -0.335 0.229 RESID 323 (Q): -1.829 -0.005 -0.015 -0.019 0.355 -0.503 RESID 324 (A): -0.221 -0.201 -0.983 0.724 -0.268 0.009 RESID 326 (P): ----- 1.309 0.460 -0.599 0.318 ----- RESID 327 (S): -1.382 -0.160 0.312 0.082 -0.718 -0.003 RESID 328 (E): 0.168 -0.014 0.031 0.126 0.543 0.715 RESID 329 (Y): -1.968 0.114 -0.491 -1.415 -0.920 0.041 RESID 330 (E): -1.359 0.358 0.062 0.684 -0.052 0.014 RESID 331 (R): 1.664 0.059 -0.209 0.332 10.933 0.161 RESID 332 (I): 0.598 0.169 0.910 0.225 0.396 0.023 RESID 333 (A): -1.013 -0.290 -0.308 0.280 -0.053 0.799 RESID 334 (F): 1.450 -0.079 0.962 2.550 0.988 0.186 RESID 335 (Q): 1.629 -0.176 -0.465 0.189 0.088 0.697 RESID 336 (H): -1.804 -0.222 -0.503 0.363 0.197 0.137 RESID 337 (G): 0.802 ----- 0.228 1.066 ----- 0.148 RESID 338 (V): -1.251 -0.260 -0.132 0.115 -0.316 -0.019 RESID 339 (T): 0.219 -0.204 -0.078 -0.475 -0.191 -0.307 RESID 340 (D): -1.773 -0.503 -0.567 -0.527 0.068 0.059 RESID 341 (L): -0.500 -0.120 0.296 0.177 -0.600 0.752 RESID 342 (R): -0.558 -0.044 0.685 0.150 0.014 -0.039 RESID 343 (G): 0.524 ----- -0.011 0.021 ----- -0.506 RESID 344 (M): 2.009 -0.187 -0.696 1.928 0.905 0.420 RESID 345 (L): -1.308 0.056 0.551 0.127 0.304 -0.212 RESID 346 (K): -0.675 0.064 0.635 -0.028 0.231 -0.264 RESID 347 (R): 1.844 0.338 0.922 0.687 0.364 0.456 RESID 348 (L): -0.472 -0.131 1.200 -0.572 -0.385 0.170 DATA CS_STAT_INFO N RMS: 1.637 ppm Count: 31 Average Difference: 0.135 +/- 1.659 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 34 Average Difference: -0.012 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.649 ppm Count: 32 Average Difference: -0.002 +/- 0.660 ppm DATA CS_STAT_INFO CA RMS: 0.807 ppm Count: 32 Average Difference: -0.155 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 2.059 ppm Count: 30 Average Difference: -0.451 +/- 2.043 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 31 Average Difference: -0.118 +/- 0.381 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 119.046 2.182 RESID 316 (D): HA 4.550 4.550 4.490 0.060 RESID 316 (D): C 177.400 177.400 176.750 0.650 RESID 316 (D): CA 54.770 54.770 53.922 0.848 RESID 316 (D): CB 41.030 41.030 40.021 1.009 RESID 316 (D): H 8.199 8.199 8.500 -0.301 RESID 317 (V): N 121.668 121.668 120.597 1.071 RESID 317 (V): HA 3.310 3.310 3.554 -0.244 RESID 317 (V): C 175.800 175.800 176.022 -0.222 RESID 317 (V): CA 64.710 64.710 64.234 0.476 RESID 317 (V): CB 31.040 31.040 31.777 -0.737 RESID 317 (V): H 8.096 8.096 8.155 -0.059 RESID 318 (W): N 121.197 121.197 118.046 3.151 RESID 318 (W): HA 4.260 4.260 4.261 -0.001 RESID 318 (W): C 177.500 177.500 177.145 0.355 RESID 318 (W): CA 59.610 59.610 58.758 0.852 RESID 318 (W): CB 28.820 28.820 28.157 0.663 RESID 318 (W): H 7.706 7.706 7.988 -0.282 RESID 319 (E): N 117.895 117.895 119.731 -1.836 RESID 319 (E): HA 4.050 4.050 3.684 0.366 RESID 319 (E): C 178.500 178.500 178.171 0.329 RESID 319 (E): CA 58.300 58.300 58.275 0.025 RESID 319 (E): CB 29.260 29.260 28.797 0.463 RESID 319 (E): H 7.604 7.604 6.856 0.748 RESID 320 (I): N 119.002 119.002 119.247 -0.245 RESID 320 (I): HA 3.680 3.680 3.769 -0.089 RESID 320 (I): C 179.300 179.300 178.111 1.189 RESID 320 (I): CA 64.350 64.350 64.090 0.260 RESID 320 (I): CB 37.940 37.940 38.184 -0.244 RESID 320 (I): H 7.428 7.428 7.320 0.108 RESID 321 (L): N 119.705 119.705 118.800 0.905 RESID 321 (L): HA 3.850 3.850 4.093 -0.243 RESID 321 (L): C 178.600 178.600 179.200 -0.600 RESID 321 (L): CA 57.590 57.590 56.872 0.718 RESID 321 (L): CB 41.990 41.990 40.744 1.246 RESID 321 (L): H 8.231 8.231 8.046 0.185 RESID 322 (R): N 116.816 116.816 120.585 -3.769 RESID 322 (R): HA 3.790 3.790 4.093 -0.303 RESID 322 (R): C 177.500 177.500 177.397 0.103 RESID 322 (R): CA 59.180 59.180 58.983 0.198 RESID 322 (R): CB 29.930 29.930 30.189 -0.259 RESID 322 (R): H 8.068 8.068 7.624 0.444 RESID 323 (Q): N 114.097 114.097 116.377 -2.280 RESID 323 (Q): HA 4.420 4.420 4.516 -0.096 RESID 323 (Q): C 175.300 175.300 175.359 -0.059 RESID 323 (Q): CA 55.190 55.190 55.412 -0.222 RESID 323 (Q): CB 29.880 29.880 29.701 0.179 RESID 323 (Q): H 7.275 7.275 7.681 -0.406 RESID 324 (A): N 124.443 124.443 123.988 0.455 RESID 324 (A): HA 4.660 4.660 4.795 -0.135 RESID 324 (A): C 174.300 174.300 174.993 -0.693 RESID 324 (A): CA 50.400 50.400 49.542 0.858 RESID 324 (A): CB 18.930 18.930 19.117 -0.187 RESID 324 (A): H 7.634 7.634 7.519 0.115 RESID 326 (P): HA 3.820 3.820 2.587 1.233 RESID 326 (P): C 178.300 178.300 177.919 0.381 RESID 326 (P): CA 63.730 63.730 64.851 -1.121 RESID 326 (P): CB 31.790 31.790 31.375 0.415 RESID 327 (S): N 111.738 111.738 110.264 1.474 RESID 327 (S): HA 4.100 4.100 4.179 -0.079 RESID 327 (S): C 175.800 175.800 175.398 0.402 RESID 327 (S): CA 60.170 60.170 60.682 -0.512 RESID 327 (S): CB 62.070 62.070 62.300 -0.230 RESID 327 (S): H 7.938 7.938 8.173 -0.235 RESID 328 (E): N 119.807 119.807 119.673 0.134 RESID 328 (E): HA 4.530 4.530 4.541 -0.011 RESID 328 (E): C 176.500 176.500 177.633 -1.133 RESID 328 (E): CA 55.560 55.560 55.651 -0.091 RESID 328 (E): CB 30.710 30.710 29.268 1.442 RESID 328 (E): H 8.201 8.201 7.837 0.364 RESID 329 (Y): N 118.008 118.008 120.466 -2.458 RESID 329 (Y): HA 4.200 4.200 4.045 0.155 RESID 329 (Y): C 177.300 177.300 177.575 -0.275 RESID 329 (Y): CA 58.690 58.690 60.181 -1.491 RESID 329 (Y): CB 37.030 37.030 37.593 -0.563 RESID 329 (Y): H 7.458 7.458 7.369 0.089 RESID 330 (E): N 117.216 117.216 118.678 -1.462 RESID 330 (E): HA 3.870 3.870 3.639 0.231 RESID 330 (E): C 178.500 178.500 178.472 0.028 RESID 330 (E): CA 60.390 60.390 59.597 0.793 RESID 330 (E): CB 28.900 28.900 29.118 -0.218 RESID 330 (E): H 8.679 8.679 8.716 -0.037 RESID 331 (R): N 121.169 121.169 118.520 2.649 RESID 331 (R): HA 4.130 4.130 4.028 0.102 RESID 331 (R): C 178.900 178.900 179.273 -0.373 RESID 331 (R): CA 59.360 59.360 58.963 0.397 RESID 331 (R): CB 41.060 41.060 30.244 10.816 RESID 331 (R): H 8.201 8.201 8.087 0.114 RESID 332 (I): N 120.544 120.544 119.830 0.714 RESID 332 (I): HA 3.830 3.830 3.837 -0.007 RESID 332 (I): C 178.400 178.400 177.730 0.670 RESID 332 (I): CA 64.920 64.920 64.787 0.133 RESID 332 (I): CB 38.310 38.310 38.094 0.216 RESID 332 (I): H 8.320 8.320 8.310 0.010 RESID 333 (A): N 122.141 122.141 123.122 -0.981 RESID 333 (A): HA 3.820 3.820 4.087 -0.267 RESID 333 (A): C 179.500 179.500 179.939 -0.439 RESID 333 (A): CA 55.640 55.640 55.275 0.365 RESID 333 (A): CB 18.240 18.240 18.341 -0.101 RESID 333 (A): H 8.709 8.709 7.908 0.801 RESID 334 (F): N 118.102 118.102 115.902 2.200 RESID 334 (F): HA 4.350 4.350 4.416 -0.066 RESID 334 (F): C 179.400 179.400 178.938 0.462 RESID 334 (F): CA 60.710 60.710 58.590 2.119 RESID 334 (F): CB 38.870 38.870 37.930 0.940 RESID 334 (F): H 8.275 8.275 7.899 0.376 RESID 335 (Q): N 119.590 119.590 117.791 1.799 RESID 335 (Q): HA 3.890 3.890 4.134 -0.244 RESID 335 (Q): C 176.900 176.900 176.606 0.294 RESID 335 (Q): CA 58.130 58.130 58.009 0.121 RESID 335 (Q): CB 28.400 28.400 28.523 -0.123 RESID 335 (Q): H 8.382 8.382 7.924 0.458 RESID 336 (H): N 114.779 114.779 115.805 -1.026 RESID 336 (H): HA 4.500 4.500 4.752 -0.252 RESID 336 (H): C 174.800 174.800 174.951 -0.151 RESID 336 (H): CA 56.640 56.640 55.145 1.495 RESID 336 (H): CB 30.340 30.340 29.919 0.421 RESID 336 (H): H 7.753 7.753 7.642 0.111 RESID 337 (G): N 108.669 108.669 107.431 1.238 RESID 337 (G): C 174.400 174.400 174.369 0.031 RESID 337 (G): CA 46.440 46.440 45.478 0.961 RESID 337 (G): H 7.698 7.698 7.692 0.006 RESID 338 (V): N 120.862 120.862 121.359 -0.497 RESID 338 (V): HA 4.000 4.000 4.354 -0.354 RESID 338 (V): C 175.900 175.900 175.742 0.158 RESID 338 (V): CA 62.460 62.460 61.530 0.930 RESID 338 (V): CB 32.060 32.060 32.336 -0.276 RESID 338 (V): H 8.216 8.216 8.206 0.010 RESID 339 (T): N 117.786 117.786 117.671 0.115 RESID 339 (T): HA 4.340 4.340 4.576 -0.236 RESID 339 (T): C 174.800 174.800 174.836 -0.036 RESID 339 (T): CA 62.500 62.500 62.930 -0.430 RESID 339 (T): CB 69.300 69.300 69.534 -0.234 RESID 339 (T): H 8.285 8.285 8.597 -0.312 RESID 340 (D): N 122.147 122.147 124.014 -1.867 RESID 340 (D): HA 4.280 4.280 4.779 -0.499 RESID 340 (D): C 175.800 175.800 176.300 -0.500 RESID 340 (D): CA 52.440 52.440 53.001 -0.561 RESID 340 (D): CB 40.020 40.020 39.938 0.082 RESID 340 (D): H 8.068 8.068 8.023 0.045 RESID 341 (L): N 125.614 125.614 125.924 -0.310 RESID 341 (L): HA 3.960 3.960 4.092 -0.132 RESID 341 (L): C 178.200 178.200 177.837 0.363 RESID 341 (L): CA 57.540 57.540 57.249 0.291 RESID 341 (L): CB 41.720 41.720 42.331 -0.611 RESID 341 (L): H 8.520 8.520 7.814 0.706 RESID 342 (R): N 118.141 118.141 118.846 -0.705 RESID 342 (R): HA 3.930 3.930 4.000 -0.070 RESID 342 (R): C 179.500 179.500 178.878 0.622 RESID 342 (R): CA 59.560 59.560 59.418 0.142 RESID 342 (R): CB 29.550 29.550 29.600 -0.050 RESID 342 (R): H 8.501 8.501 8.525 -0.024 RESID 343 (G): N 108.347 108.347 108.029 0.318 RESID 343 (G): C 176.300 176.300 176.235 0.065 RESID 343 (G): CA 46.940 46.940 46.920 0.020 RESID 343 (G): H 8.353 8.353 8.846 -0.493 RESID 344 (M): N 122.736 122.736 121.312 1.424 RESID 344 (M): HA 4.170 4.170 4.319 -0.149 RESID 344 (M): C 177.800 177.800 178.256 -0.456 RESID 344 (M): CA 58.620 58.620 56.786 1.834 RESID 344 (M): CB 32.780 32.780 32.027 0.753 RESID 344 (M): H 7.984 7.984 7.559 0.425 RESID 345 (L): N 118.666 118.666 118.810 -0.144 RESID 345 (L): HA 3.990 3.990 3.944 0.046 RESID 345 (L): C 179.400 179.400 178.818 0.582 RESID 345 (L): CA 57.640 57.640 57.143 0.497 RESID 345 (L): CB 41.180 41.180 40.852 0.328 RESID 345 (L): H 8.340 8.340 8.632 -0.292 RESID 346 (K): N 119.190 119.190 121.137 -1.947 RESID 346 (K): HA 4.040 4.040 3.999 0.041 RESID 346 (K): C 179.000 179.000 178.148 0.852 RESID 346 (K): CA 59.140 59.140 58.895 0.245 RESID 346 (K): CB 32.340 32.340 32.208 0.132 RESID 346 (K): H 7.786 7.786 8.015 -0.229 RESID 347 (R): N 119.664 119.664 117.875 1.789 RESID 347 (R): HA 4.080 4.080 3.713 0.367 RESID 347 (R): C 178.600 178.600 177.480 1.120 RESID 347 (R): CA 58.370 58.370 57.749 0.621 RESID 347 (R): CB 30.120 30.120 29.831 0.289 RESID 347 (R): H 7.786 7.786 7.493 0.293 RESID 348 (L): N 120.259 120.259 119.069 1.190 RESID 348 (L): HA 4.130 4.130 4.030 0.100 RESID 348 (L): C 178.500 178.500 176.684 1.816 RESID 348 (L): CA 57.000 57.000 56.485 0.515 RESID 348 (L): CB 42.110 42.110 42.238 -0.128 RESID 348 (L): H 8.199 8.199 7.545 0.654 N HA C CA CB H RESID 317 (V): 1.071 -0.244 -0.222 0.476 -0.737 -0.059 RESID 318 (W): 3.151 -0.001 0.355 0.852 0.663 -0.282 RESID 319 (E): -1.836 0.366 0.329 0.025 0.463 0.748 RESID 320 (I): -0.245 -0.089 1.189 0.260 -0.244 0.108 RESID 321 (L): 0.905 -0.243 -0.600 0.718 1.246 0.185 RESID 322 (R): -3.769 -0.303 0.103 0.198 -0.259 0.444 RESID 323 (Q): -2.280 -0.096 -0.059 -0.222 0.179 -0.406 RESID 324 (A): 0.455 -0.135 -0.693 0.858 -0.187 0.115 RESID 326 (P): ----- 1.233 0.381 -1.121 0.415 ----- RESID 327 (S): 1.474 -0.079 0.402 -0.512 -0.230 -0.235 RESID 328 (E): 0.134 -0.011 -1.133 -0.091 1.442 0.364 RESID 329 (Y): -2.458 0.155 -0.275 -1.491 -0.563 0.089 RESID 330 (E): -1.462 0.231 0.028 0.793 -0.218 -0.037 RESID 331 (R): 2.649 0.102 -0.373 0.397 10.816 0.114 RESID 332 (I): 0.714 -0.007 0.670 0.133 0.216 0.010 RESID 333 (A): -0.981 -0.267 -0.439 0.365 -0.101 0.801 RESID 334 (F): 2.200 -0.066 0.462 2.119 0.940 0.376 RESID 335 (Q): 1.799 -0.244 0.294 0.121 -0.123 0.458 RESID 336 (H): -1.026 -0.252 -0.151 1.495 0.421 0.111 RESID 337 (G): 1.238 ----- 0.031 0.961 ----- 0.006 RESID 338 (V): -0.497 -0.354 0.158 0.930 -0.276 0.010 RESID 339 (T): 0.115 -0.236 -0.036 -0.430 -0.234 -0.312 RESID 340 (D): -1.867 -0.499 -0.500 -0.561 0.082 0.045 RESID 341 (L): -0.310 -0.132 0.363 0.291 -0.611 0.706 RESID 342 (R): -0.705 -0.070 0.622 0.142 -0.050 -0.024 RESID 343 (G): 0.318 ----- 0.065 0.020 ----- -0.493 RESID 344 (M): 1.424 -0.149 -0.456 1.834 0.753 0.425 RESID 345 (L): -0.144 0.046 0.582 0.497 0.328 -0.292 RESID 346 (K): -1.947 0.041 0.852 0.245 0.132 -0.229 RESID 347 (R): 1.789 0.367 1.120 0.621 0.289 0.293 RESID 348 (L): 1.190 0.100 1.816 0.515 -0.128 0.654 DATA CS_STAT_INFO N RMS: 1.647 ppm Count: 31 Average Difference: -0.106 +/- 1.671 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 34 Average Difference: 0.004 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.622 ppm Count: 32 Average Difference: -0.173 +/- 0.607 ppm DATA CS_STAT_INFO CA RMS: 0.814 ppm Count: 32 Average Difference: -0.353 +/- 0.746 ppm DATA CS_STAT_INFO CB RMS: 2.050 ppm Count: 30 Average Difference: -0.514 +/- 2.018 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 31 Average Difference: -0.109 +/- 0.350 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 121.304 -0.076 RESID 316 (D): HA 4.550 4.550 4.560 -0.010 RESID 316 (D): C 177.400 177.400 177.046 0.354 RESID 316 (D): CA 54.770 54.770 53.855 0.915 RESID 316 (D): CB 41.030 41.030 41.459 -0.429 RESID 316 (D): H 8.199 8.199 8.277 -0.078 RESID 317 (V): N 121.668 121.668 119.961 1.707 RESID 317 (V): HA 3.310 3.310 3.525 -0.215 RESID 317 (V): C 175.800 175.800 177.608 -1.808 RESID 317 (V): CA 64.710 64.710 65.866 -1.156 RESID 317 (V): CB 31.040 31.040 31.912 -0.872 RESID 317 (V): H 8.096 8.096 8.735 -0.639 RESID 318 (W): N 121.197 121.197 118.654 2.543 RESID 318 (W): HA 4.260 4.260 4.231 0.029 RESID 318 (W): C 177.500 177.500 177.247 0.253 RESID 318 (W): CA 59.610 59.610 59.223 0.387 RESID 318 (W): CB 28.820 28.820 28.381 0.439 RESID 318 (W): H 7.706 7.706 8.365 -0.659 RESID 319 (E): N 117.895 117.895 121.469 -3.574 RESID 319 (E): HA 4.050 4.050 3.735 0.315 RESID 319 (E): C 178.500 178.500 178.358 0.142 RESID 319 (E): CA 58.300 58.300 58.548 -0.248 RESID 319 (E): CB 29.260 29.260 28.599 0.661 RESID 319 (E): H 7.604 7.604 7.023 0.581 RESID 320 (I): N 119.002 119.002 120.110 -1.108 RESID 320 (I): HA 3.680 3.680 3.720 -0.040 RESID 320 (I): C 179.300 179.300 178.212 1.088 RESID 320 (I): CA 64.350 64.350 64.930 -0.580 RESID 320 (I): CB 37.940 37.940 37.984 -0.044 RESID 320 (I): H 7.428 7.428 7.628 -0.200 RESID 321 (L): N 119.705 119.705 118.477 1.228 RESID 321 (L): HA 3.850 3.850 3.978 -0.128 RESID 321 (L): C 178.600 178.600 179.067 -0.467 RESID 321 (L): CA 57.590 57.590 57.212 0.378 RESID 321 (L): CB 41.990 41.990 41.109 0.881 RESID 321 (L): H 8.231 8.231 8.006 0.225 RESID 322 (R): N 116.816 116.816 119.800 -2.984 RESID 322 (R): HA 3.790 3.790 4.078 -0.288 RESID 322 (R): C 177.500 177.500 177.130 0.370 RESID 322 (R): CA 59.180 59.180 58.882 0.298 RESID 322 (R): CB 29.930 29.930 30.356 -0.426 RESID 322 (R): H 8.068 8.068 7.579 0.489 RESID 323 (Q): N 114.097 114.097 116.397 -2.300 RESID 323 (Q): HA 4.420 4.420 4.431 -0.011 RESID 323 (Q): C 175.300 175.300 174.788 0.512 RESID 323 (Q): CA 55.190 55.190 55.159 0.031 RESID 323 (Q): CB 29.880 29.880 28.690 1.190 RESID 323 (Q): H 7.275 7.275 7.972 -0.697 RESID 324 (A): N 124.443 124.443 124.207 0.236 RESID 324 (A): HA 4.660 4.660 4.946 -0.286 RESID 324 (A): C 174.300 174.300 175.051 -0.751 RESID 324 (A): CA 50.400 50.400 49.529 0.871 RESID 324 (A): CB 18.930 18.930 19.962 -1.032 RESID 324 (A): H 7.634 7.634 7.743 -0.109 RESID 326 (P): HA 3.820 3.820 2.487 1.333 RESID 326 (P): C 178.300 178.300 177.714 0.586 RESID 326 (P): CA 63.730 63.730 64.176 -0.446 RESID 326 (P): CB 31.790 31.790 31.509 0.282 RESID 327 (S): N 111.738 111.738 113.136 -1.398 RESID 327 (S): HA 4.100 4.100 4.266 -0.166 RESID 327 (S): C 175.800 175.800 175.356 0.444 RESID 327 (S): CA 60.170 60.170 59.908 0.262 RESID 327 (S): CB 62.070 62.070 62.919 -0.849 RESID 327 (S): H 7.938 7.938 7.885 0.053 RESID 328 (E): N 119.807 119.807 119.948 -0.141 RESID 328 (E): HA 4.530 4.530 4.592 -0.062 RESID 328 (E): C 176.500 176.500 175.913 0.587 RESID 328 (E): CA 55.560 55.560 55.133 0.427 RESID 328 (E): CB 30.710 30.710 30.102 0.608 RESID 328 (E): H 8.201 8.201 7.435 0.766 RESID 329 (Y): N 118.008 118.008 120.286 -2.278 RESID 329 (Y): HA 4.200 4.200 4.143 0.057 RESID 329 (Y): C 177.300 177.300 177.728 -0.428 RESID 329 (Y): CA 58.690 58.690 60.495 -1.805 RESID 329 (Y): CB 37.030 37.030 38.235 -1.205 RESID 329 (Y): H 7.458 7.458 7.319 0.139 RESID 330 (E): N 117.216 117.216 118.728 -1.512 RESID 330 (E): HA 3.870 3.870 3.525 0.345 RESID 330 (E): C 178.500 178.500 178.176 0.324 RESID 330 (E): CA 60.390 60.390 59.809 0.581 RESID 330 (E): CB 28.900 28.900 28.896 0.003 RESID 330 (E): H 8.679 8.679 8.677 0.002 RESID 331 (R): N 121.169 121.169 118.993 2.176 RESID 331 (R): HA 4.130 4.130 4.009 0.121 RESID 331 (R): C 178.900 178.900 178.995 -0.095 RESID 331 (R): CA 59.360 59.360 58.887 0.473 RESID 331 (R): CB 41.060 41.060 30.058 11.002 RESID 331 (R): H 8.201 8.201 8.059 0.142 RESID 332 (I): N 120.544 120.544 119.541 1.003 RESID 332 (I): HA 3.830 3.830 3.723 0.107 RESID 332 (I): C 178.400 178.400 177.613 0.787 RESID 332 (I): CA 64.920 64.920 64.615 0.305 RESID 332 (I): CB 38.310 38.310 38.153 0.157 RESID 332 (I): H 8.320 8.320 7.902 0.418 RESID 333 (A): N 122.141 122.141 122.707 -0.566 RESID 333 (A): HA 3.820 3.820 4.127 -0.307 RESID 333 (A): C 179.500 179.500 179.878 -0.378 RESID 333 (A): CA 55.640 55.640 55.271 0.369 RESID 333 (A): CB 18.240 18.240 18.335 -0.095 RESID 333 (A): H 8.709 8.709 7.779 0.930 RESID 334 (F): N 118.102 118.102 115.551 2.551 RESID 334 (F): HA 4.350 4.350 4.381 -0.031 RESID 334 (F): C 179.400 179.400 178.879 0.521 RESID 334 (F): CA 60.710 60.710 58.503 2.207 RESID 334 (F): CB 38.870 38.870 37.886 0.984 RESID 334 (F): H 8.275 8.275 8.012 0.263 RESID 335 (Q): N 119.590 119.590 117.353 2.237 RESID 335 (Q): HA 3.890 3.890 4.136 -0.246 RESID 335 (Q): C 176.900 176.900 176.598 0.302 RESID 335 (Q): CA 58.130 58.130 57.721 0.409 RESID 335 (Q): CB 28.400 28.400 28.545 -0.145 RESID 335 (Q): H 8.382 8.382 7.778 0.604 RESID 336 (H): N 114.779 114.779 115.227 -0.448 RESID 336 (H): HA 4.500 4.500 4.769 -0.269 RESID 336 (H): C 174.800 174.800 175.671 -0.871 RESID 336 (H): CA 56.640 56.640 55.847 0.793 RESID 336 (H): CB 30.340 30.340 30.317 0.023 RESID 336 (H): H 7.753 7.753 7.507 0.246 RESID 337 (G): N 108.669 108.669 108.859 -0.190 RESID 337 (G): C 174.400 174.400 174.302 0.098 RESID 337 (G): CA 46.440 46.440 45.632 0.808 RESID 337 (G): H 7.698 7.698 7.723 -0.025 RESID 338 (V): N 120.862 120.862 121.747 -0.885 RESID 338 (V): HA 4.000 4.000 4.289 -0.289 RESID 338 (V): C 175.900 175.900 176.059 -0.159 RESID 338 (V): CA 62.460 62.460 62.002 0.458 RESID 338 (V): CB 32.060 32.060 32.293 -0.233 RESID 338 (V): H 8.216 8.216 8.159 0.057 RESID 339 (T): N 117.786 117.786 117.938 -0.152 RESID 339 (T): HA 4.340 4.340 4.484 -0.144 RESID 339 (T): C 174.800 174.800 174.942 -0.142 RESID 339 (T): CA 62.500 62.500 63.094 -0.594 RESID 339 (T): CB 69.300 69.300 69.445 -0.145 RESID 339 (T): H 8.285 8.285 8.557 -0.272 RESID 340 (D): N 122.147 122.147 123.873 -1.726 RESID 340 (D): HA 4.280 4.280 4.782 -0.502 RESID 340 (D): C 175.800 175.800 176.335 -0.535 RESID 340 (D): CA 52.440 52.440 52.969 -0.530 RESID 340 (D): CB 40.020 40.020 39.971 0.049 RESID 340 (D): H 8.068 8.068 8.031 0.037 RESID 341 (L): N 125.614 125.614 125.970 -0.356 RESID 341 (L): HA 3.960 3.960 4.097 -0.137 RESID 341 (L): C 178.200 178.200 177.911 0.289 RESID 341 (L): CA 57.540 57.540 57.328 0.213 RESID 341 (L): CB 41.720 41.720 42.345 -0.625 RESID 341 (L): H 8.520 8.520 7.785 0.735 RESID 342 (R): N 118.141 118.141 118.752 -0.611 RESID 342 (R): HA 3.930 3.930 3.989 -0.059 RESID 342 (R): C 179.500 179.500 178.799 0.701 RESID 342 (R): CA 59.560 59.560 59.403 0.157 RESID 342 (R): CB 29.550 29.550 29.543 0.007 RESID 342 (R): H 8.501 8.501 8.539 -0.038 RESID 343 (G): N 108.347 108.347 108.001 0.346 RESID 343 (G): C 176.300 176.300 176.333 -0.033 RESID 343 (G): CA 46.940 46.940 46.973 -0.033 RESID 343 (G): H 8.353 8.353 8.860 -0.507 RESID 344 (M): N 122.736 122.736 120.784 1.952 RESID 344 (M): HA 4.170 4.170 4.361 -0.191 RESID 344 (M): C 177.800 177.800 178.528 -0.728 RESID 344 (M): CA 58.620 58.620 56.827 1.793 RESID 344 (M): CB 32.780 32.780 31.900 0.880 RESID 344 (M): H 7.984 7.984 7.542 0.442 RESID 345 (L): N 118.666 118.666 119.779 -1.113 RESID 345 (L): HA 3.990 3.990 3.955 0.035 RESID 345 (L): C 179.400 179.400 178.908 0.492 RESID 345 (L): CA 57.640 57.640 57.486 0.154 RESID 345 (L): CB 41.180 41.180 40.883 0.297 RESID 345 (L): H 8.340 8.340 8.475 -0.135 RESID 346 (K): N 119.190 119.190 119.961 -0.771 RESID 346 (K): HA 4.040 4.040 3.996 0.044 RESID 346 (K): C 179.000 179.000 178.375 0.625 RESID 346 (K): CA 59.140 59.140 59.148 -0.008 RESID 346 (K): CB 32.340 32.340 32.131 0.209 RESID 346 (K): H 7.786 7.786 8.187 -0.401 RESID 347 (R): N 119.664 119.664 117.627 2.037 RESID 347 (R): HA 4.080 4.080 3.747 0.333 RESID 347 (R): C 178.600 178.600 177.568 1.032 RESID 347 (R): CA 58.370 58.370 57.594 0.775 RESID 347 (R): CB 30.120 30.120 29.756 0.364 RESID 347 (R): H 7.786 7.786 7.366 0.420 RESID 348 (L): N 120.259 120.259 121.007 -0.748 RESID 348 (L): HA 4.130 4.130 4.303 -0.173 RESID 348 (L): C 178.500 178.500 177.666 0.834 RESID 348 (L): CA 57.000 57.000 57.380 -0.380 RESID 348 (L): CB 42.110 42.110 42.533 -0.423 RESID 348 (L): H 8.199 8.199 7.979 0.220 N HA C CA CB H RESID 317 (V): 1.707 -0.215 -1.808 -1.156 -0.872 -0.639 RESID 318 (W): 2.543 0.029 0.253 0.387 0.439 -0.659 RESID 319 (E): -3.574 0.315 0.142 -0.248 0.661 0.581 RESID 320 (I): -1.108 -0.040 1.088 -0.580 -0.044 -0.200 RESID 321 (L): 1.228 -0.128 -0.467 0.378 0.881 0.225 RESID 322 (R): -2.984 -0.288 0.370 0.298 -0.426 0.489 RESID 323 (Q): -2.300 -0.011 0.512 0.031 1.190 -0.697 RESID 324 (A): 0.236 -0.286 -0.751 0.871 -1.032 -0.109 RESID 326 (P): ----- 1.333 0.586 -0.446 0.282 ----- RESID 327 (S): -1.398 -0.166 0.444 0.262 -0.849 0.053 RESID 328 (E): -0.141 -0.062 0.587 0.427 0.608 0.766 RESID 329 (Y): -2.278 0.057 -0.428 -1.805 -1.205 0.139 RESID 330 (E): -1.512 0.345 0.324 0.581 0.003 0.002 RESID 331 (R): 2.176 0.121 -0.095 0.473 11.002 0.142 RESID 332 (I): 1.003 0.107 0.787 0.305 0.157 0.418 RESID 333 (A): -0.566 -0.307 -0.378 0.369 -0.095 0.930 RESID 334 (F): 2.551 -0.031 0.521 2.207 0.984 0.263 RESID 335 (Q): 2.237 -0.246 0.302 0.409 -0.145 0.604 RESID 336 (H): -0.448 -0.269 -0.871 0.793 0.023 0.246 RESID 337 (G): -0.190 ----- 0.098 0.808 ----- -0.025 RESID 338 (V): -0.885 -0.289 -0.159 0.458 -0.233 0.057 RESID 339 (T): -0.152 -0.144 -0.142 -0.594 -0.145 -0.272 RESID 340 (D): -1.726 -0.502 -0.535 -0.530 0.049 0.037 RESID 341 (L): -0.356 -0.137 0.289 0.213 -0.625 0.735 RESID 342 (R): -0.611 -0.059 0.701 0.157 0.007 -0.038 RESID 343 (G): 0.346 ----- -0.033 -0.033 ----- -0.507 RESID 344 (M): 1.952 -0.191 -0.728 1.793 0.880 0.442 RESID 345 (L): -1.113 0.035 0.492 0.154 0.297 -0.135 RESID 346 (K): -0.771 0.044 0.625 -0.008 0.209 -0.401 RESID 347 (R): 2.037 0.333 1.032 0.775 0.364 0.420 RESID 348 (L): -0.748 -0.173 0.834 -0.380 -0.423 0.220 DATA CS_STAT_INFO N RMS: 1.618 ppm Count: 31 Average Difference: 0.159 +/- 1.637 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 34 Average Difference: 0.005 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.631 ppm Count: 32 Average Difference: -0.123 +/- 0.629 ppm DATA CS_STAT_INFO CA RMS: 0.779 ppm Count: 32 Average Difference: -0.228 +/- 0.757 ppm DATA CS_STAT_INFO CB RMS: 2.093 ppm Count: 30 Average Difference: -0.384 +/- 2.093 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 31 Average Difference: -0.097 +/- 0.423 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 118.607 2.621 RESID 316 (D): HA 4.550 4.550 4.404 0.146 RESID 316 (D): C 177.400 177.400 177.186 0.214 RESID 316 (D): CA 54.770 54.770 55.252 -0.482 RESID 316 (D): CB 41.030 41.030 41.493 -0.463 RESID 316 (D): H 8.199 8.199 8.412 -0.213 RESID 317 (V): N 121.668 121.668 119.198 2.470 RESID 317 (V): HA 3.310 3.310 3.195 0.115 RESID 317 (V): C 175.800 175.800 176.557 -0.757 RESID 317 (V): CA 64.710 64.710 65.393 -0.683 RESID 317 (V): CB 31.040 31.040 31.706 -0.666 RESID 317 (V): H 8.096 8.096 7.900 0.196 RESID 318 (W): N 121.197 121.197 117.565 3.632 RESID 318 (W): HA 4.260 4.260 4.374 -0.114 RESID 318 (W): C 177.500 177.500 176.727 0.773 RESID 318 (W): CA 59.610 59.610 58.138 1.472 RESID 318 (W): CB 28.820 28.820 28.414 0.406 RESID 318 (W): H 7.706 7.706 8.088 -0.382 RESID 319 (E): N 117.895 117.895 120.070 -2.175 RESID 319 (E): HA 4.050 4.050 3.819 0.231 RESID 319 (E): C 178.500 178.500 178.129 0.371 RESID 319 (E): CA 58.300 58.300 58.704 -0.404 RESID 319 (E): CB 29.260 29.260 29.039 0.221 RESID 319 (E): H 7.604 7.604 7.118 0.486 RESID 320 (I): N 119.002 119.002 119.353 -0.351 RESID 320 (I): HA 3.680 3.680 3.808 -0.128 RESID 320 (I): C 179.300 179.300 178.333 0.967 RESID 320 (I): CA 64.350 64.350 64.430 -0.080 RESID 320 (I): CB 37.940 37.940 38.311 -0.371 RESID 320 (I): H 7.428 7.428 7.612 -0.184 RESID 321 (L): N 119.705 119.705 120.146 -0.441 RESID 321 (L): HA 3.850 3.850 3.988 -0.138 RESID 321 (L): C 178.600 178.600 179.329 -0.729 RESID 321 (L): CA 57.590 57.590 57.915 -0.325 RESID 321 (L): CB 41.990 41.990 41.013 0.977 RESID 321 (L): H 8.231 8.231 8.387 -0.156 RESID 322 (R): N 116.816 116.816 116.388 0.428 RESID 322 (R): HA 3.790 3.790 4.130 -0.340 RESID 322 (R): C 177.500 177.500 177.482 0.018 RESID 322 (R): CA 59.180 59.180 58.553 0.627 RESID 322 (R): CB 29.930 29.930 30.265 -0.335 RESID 322 (R): H 8.068 8.068 7.627 0.441 RESID 323 (Q): N 114.097 114.097 115.094 -0.997 RESID 323 (Q): HA 4.420 4.420 4.447 -0.027 RESID 323 (Q): C 175.300 175.300 175.206 0.094 RESID 323 (Q): CA 55.190 55.190 55.082 0.108 RESID 323 (Q): CB 29.880 29.880 29.810 0.070 RESID 323 (Q): H 7.275 7.275 7.759 -0.484 RESID 324 (A): N 124.443 124.443 124.315 0.128 RESID 324 (A): HA 4.660 4.660 4.658 0.002 RESID 324 (A): C 174.300 174.300 175.351 -1.051 RESID 324 (A): CA 50.400 50.400 49.764 0.636 RESID 324 (A): CB 18.930 18.930 19.027 -0.097 RESID 324 (A): H 7.634 7.634 7.371 0.263 RESID 326 (P): HA 3.820 3.820 2.512 1.308 RESID 326 (P): C 178.300 178.300 177.831 0.469 RESID 326 (P): CA 63.730 63.730 64.846 -1.115 RESID 326 (P): CB 31.790 31.790 31.387 0.403 RESID 327 (S): N 111.738 111.738 111.092 0.646 RESID 327 (S): HA 4.100 4.100 4.231 -0.131 RESID 327 (S): C 175.800 175.800 175.558 0.242 RESID 327 (S): CA 60.170 60.170 60.541 -0.371 RESID 327 (S): CB 62.070 62.070 62.444 -0.374 RESID 327 (S): H 7.938 7.938 8.076 -0.138 RESID 328 (E): N 119.807 119.807 119.387 0.420 RESID 328 (E): HA 4.530 4.530 4.549 -0.019 RESID 328 (E): C 176.500 176.500 177.341 -0.841 RESID 328 (E): CA 55.560 55.560 55.506 0.054 RESID 328 (E): CB 30.710 30.710 29.322 1.388 RESID 328 (E): H 8.201 8.201 7.752 0.449 RESID 329 (Y): N 118.008 118.008 120.338 -2.330 RESID 329 (Y): HA 4.200 4.200 3.974 0.226 RESID 329 (Y): C 177.300 177.300 177.752 -0.452 RESID 329 (Y): CA 58.690 58.690 60.478 -1.788 RESID 329 (Y): CB 37.030 37.030 37.608 -0.578 RESID 329 (Y): H 7.458 7.458 7.281 0.177 RESID 330 (E): N 117.216 117.216 117.908 -0.692 RESID 330 (E): HA 3.870 3.870 3.576 0.294 RESID 330 (E): C 178.500 178.500 178.367 0.133 RESID 330 (E): CA 60.390 60.390 59.657 0.733 RESID 330 (E): CB 28.900 28.900 28.884 0.016 RESID 330 (E): H 8.679 8.679 8.674 0.005 RESID 331 (R): N 121.169 121.169 119.002 2.167 RESID 331 (R): HA 4.130 4.130 4.000 0.130 RESID 331 (R): C 178.900 178.900 179.034 -0.134 RESID 331 (R): CA 59.360 59.360 59.063 0.297 RESID 331 (R): CB 41.060 41.060 29.979 11.081 RESID 331 (R): H 8.201 8.201 7.906 0.295 RESID 332 (I): N 120.544 120.544 119.657 0.887 RESID 332 (I): HA 3.830 3.830 3.866 -0.036 RESID 332 (I): C 178.400 178.400 178.125 0.275 RESID 332 (I): CA 64.920 64.920 63.428 1.492 RESID 332 (I): CB 38.310 38.310 36.925 1.385 RESID 332 (I): H 8.320 8.320 8.287 0.033 RESID 333 (A): N 122.141 122.141 123.108 -0.967 RESID 333 (A): HA 3.820 3.820 4.124 -0.304 RESID 333 (A): C 179.500 179.500 179.923 -0.423 RESID 333 (A): CA 55.640 55.640 55.097 0.543 RESID 333 (A): CB 18.240 18.240 18.425 -0.185 RESID 333 (A): H 8.709 8.709 7.728 0.981 RESID 334 (F): N 118.102 118.102 117.440 0.662 RESID 334 (F): HA 4.350 4.350 4.301 0.049 RESID 334 (F): C 179.400 179.400 179.155 0.245 RESID 334 (F): CA 60.710 60.710 58.885 1.825 RESID 334 (F): CB 38.870 38.870 37.823 1.047 RESID 334 (F): H 8.275 8.275 8.076 0.199 RESID 335 (Q): N 119.590 119.590 118.085 1.505 RESID 335 (Q): HA 3.890 3.890 4.105 -0.215 RESID 335 (Q): C 176.900 176.900 176.824 0.076 RESID 335 (Q): CA 58.130 58.130 58.277 -0.147 RESID 335 (Q): CB 28.400 28.400 28.549 -0.149 RESID 335 (Q): H 8.382 8.382 8.054 0.328 RESID 336 (H): N 114.779 114.779 114.694 0.085 RESID 336 (H): HA 4.500 4.500 4.722 -0.222 RESID 336 (H): C 174.800 174.800 175.159 -0.359 RESID 336 (H): CA 56.640 56.640 55.401 1.239 RESID 336 (H): CB 30.340 30.340 30.176 0.164 RESID 336 (H): H 7.753 7.753 7.649 0.104 RESID 337 (G): N 108.669 108.669 108.380 0.289 RESID 337 (G): C 174.400 174.400 174.495 -0.095 RESID 337 (G): CA 46.440 46.440 45.600 0.840 RESID 337 (G): H 7.698 7.698 7.748 -0.050 RESID 338 (V): N 120.862 120.862 121.506 -0.644 RESID 338 (V): HA 4.000 4.000 4.247 -0.247 RESID 338 (V): C 175.900 175.900 175.954 -0.054 RESID 338 (V): CA 62.460 62.460 62.402 0.058 RESID 338 (V): CB 32.060 32.060 32.464 -0.404 RESID 338 (V): H 8.216 8.216 8.185 0.031 RESID 339 (T): N 117.786 117.786 117.032 0.754 RESID 339 (T): HA 4.340 4.340 4.420 -0.080 RESID 339 (T): C 174.800 174.800 174.898 -0.098 RESID 339 (T): CA 62.500 62.500 62.783 -0.283 RESID 339 (T): CB 69.300 69.300 69.540 -0.240 RESID 339 (T): H 8.285 8.285 8.509 -0.224 RESID 340 (D): N 122.147 122.147 123.727 -1.580 RESID 340 (D): HA 4.280 4.280 4.749 -0.469 RESID 340 (D): C 175.800 175.800 176.325 -0.525 RESID 340 (D): CA 52.440 52.440 52.978 -0.538 RESID 340 (D): CB 40.020 40.020 39.939 0.081 RESID 340 (D): H 8.068 8.068 7.963 0.105 RESID 341 (L): N 125.614 125.614 126.186 -0.572 RESID 341 (L): HA 3.960 3.960 4.046 -0.086 RESID 341 (L): C 178.200 178.200 177.840 0.360 RESID 341 (L): CA 57.540 57.540 57.334 0.206 RESID 341 (L): CB 41.720 41.720 42.282 -0.562 RESID 341 (L): H 8.520 8.520 7.760 0.760 RESID 342 (R): N 118.141 118.141 118.710 -0.569 RESID 342 (R): HA 3.930 3.930 3.944 -0.014 RESID 342 (R): C 179.500 179.500 178.821 0.679 RESID 342 (R): CA 59.560 59.560 59.412 0.148 RESID 342 (R): CB 29.550 29.550 29.551 -0.001 RESID 342 (R): H 8.501 8.501 8.499 0.002 RESID 343 (G): N 108.347 108.347 107.609 0.738 RESID 343 (G): C 176.300 176.300 176.281 0.019 RESID 343 (G): CA 46.940 46.940 46.874 0.065 RESID 343 (G): H 8.353 8.353 8.849 -0.496 RESID 344 (M): N 122.736 122.736 120.578 2.158 RESID 344 (M): HA 4.170 4.170 4.343 -0.173 RESID 344 (M): C 177.800 177.800 178.446 -0.646 RESID 344 (M): CA 58.620 58.620 56.365 2.255 RESID 344 (M): CB 32.780 32.780 31.816 0.964 RESID 344 (M): H 7.984 7.984 7.513 0.470 RESID 345 (L): N 118.666 118.666 120.082 -1.416 RESID 345 (L): HA 3.990 3.990 3.885 0.105 RESID 345 (L): C 179.400 179.400 178.763 0.637 RESID 345 (L): CA 57.640 57.640 57.435 0.204 RESID 345 (L): CB 41.180 41.180 40.763 0.417 RESID 345 (L): H 8.340 8.340 8.592 -0.252 RESID 346 (K): N 119.190 119.190 118.981 0.209 RESID 346 (K): HA 4.040 4.040 4.019 0.021 RESID 346 (K): C 179.000 179.000 178.272 0.728 RESID 346 (K): CA 59.140 59.140 59.016 0.124 RESID 346 (K): CB 32.340 32.340 31.997 0.343 RESID 346 (K): H 7.786 7.786 7.910 -0.124 RESID 347 (R): N 119.664 119.664 117.890 1.774 RESID 347 (R): HA 4.080 4.080 3.932 0.148 RESID 347 (R): C 178.600 178.600 177.583 1.017 RESID 347 (R): CA 58.370 58.370 57.759 0.611 RESID 347 (R): CB 30.120 30.120 30.017 0.103 RESID 347 (R): H 7.786 7.786 7.248 0.538 RESID 348 (L): N 120.259 120.259 121.297 -1.038 RESID 348 (L): HA 4.130 4.130 4.184 -0.054 RESID 348 (L): C 178.500 178.500 177.827 0.673 RESID 348 (L): CA 57.000 57.000 57.790 -0.790 RESID 348 (L): CB 42.110 42.110 42.444 -0.334 RESID 348 (L): H 8.199 8.199 8.104 0.095 N HA C CA CB H RESID 317 (V): 2.470 0.115 -0.757 -0.683 -0.666 0.196 RESID 318 (W): 3.632 -0.114 0.773 1.472 0.406 -0.382 RESID 319 (E): -2.175 0.231 0.371 -0.404 0.221 0.486 RESID 320 (I): -0.351 -0.128 0.967 -0.080 -0.371 -0.184 RESID 321 (L): -0.441 -0.138 -0.729 -0.325 0.977 -0.156 RESID 322 (R): 0.428 -0.340 0.018 0.627 -0.335 0.441 RESID 323 (Q): -0.997 -0.027 0.094 0.108 0.070 -0.484 RESID 324 (A): 0.128 0.002 -1.051 0.636 -0.097 0.263 RESID 326 (P): ----- 1.308 0.469 -1.115 0.403 ----- RESID 327 (S): 0.646 -0.131 0.242 -0.371 -0.374 -0.138 RESID 328 (E): 0.420 -0.019 -0.841 0.054 1.388 0.449 RESID 329 (Y): -2.330 0.226 -0.452 -1.788 -0.578 0.177 RESID 330 (E): -0.692 0.294 0.133 0.733 0.016 0.005 RESID 331 (R): 2.167 0.130 -0.134 0.297 11.081 0.295 RESID 332 (I): 0.887 -0.036 0.275 1.492 1.385 0.033 RESID 333 (A): -0.967 -0.304 -0.423 0.543 -0.185 0.981 RESID 334 (F): 0.662 0.049 0.245 1.825 1.047 0.199 RESID 335 (Q): 1.505 -0.215 0.076 -0.147 -0.149 0.328 RESID 336 (H): 0.085 -0.222 -0.359 1.239 0.164 0.104 RESID 337 (G): 0.289 ----- -0.095 0.840 ----- -0.050 RESID 338 (V): -0.644 -0.247 -0.054 0.058 -0.404 0.031 RESID 339 (T): 0.754 -0.080 -0.098 -0.283 -0.240 -0.224 RESID 340 (D): -1.580 -0.469 -0.525 -0.538 0.081 0.105 RESID 341 (L): -0.572 -0.086 0.360 0.206 -0.562 0.760 RESID 342 (R): -0.569 -0.014 0.679 0.148 -0.001 0.002 RESID 343 (G): 0.738 ----- 0.019 0.065 ----- -0.496 RESID 344 (M): 2.158 -0.173 -0.646 2.255 0.964 0.470 RESID 345 (L): -1.416 0.105 0.637 0.204 0.417 -0.252 RESID 346 (K): 0.209 0.021 0.728 0.124 0.343 -0.124 RESID 347 (R): 1.774 0.148 1.017 0.611 0.103 0.538 RESID 348 (L): -1.038 -0.054 0.673 -0.790 -0.334 0.095 DATA CS_STAT_INFO N RMS: 1.434 ppm Count: 31 Average Difference: -0.252 +/- 1.435 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 34 Average Difference: -0.018 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.540 ppm Count: 32 Average Difference: -0.057 +/- 0.546 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 32 Average Difference: -0.204 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 2.101 ppm Count: 30 Average Difference: -0.477 +/- 2.081 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 31 Average Difference: -0.105 +/- 0.348 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 119.101 2.127 RESID 316 (D): HA 4.550 4.550 4.604 -0.054 RESID 316 (D): C 177.400 177.400 176.576 0.824 RESID 316 (D): CA 54.770 54.770 53.437 1.333 RESID 316 (D): CB 41.030 41.030 39.792 1.238 RESID 316 (D): H 8.199 8.199 8.478 -0.279 RESID 317 (V): N 121.668 121.668 120.226 1.442 RESID 317 (V): HA 3.310 3.310 3.530 -0.220 RESID 317 (V): C 175.800 175.800 176.078 -0.278 RESID 317 (V): CA 64.710 64.710 63.782 0.928 RESID 317 (V): CB 31.040 31.040 31.903 -0.863 RESID 317 (V): H 8.096 8.096 7.927 0.169 RESID 318 (W): N 121.197 121.197 118.504 2.693 RESID 318 (W): HA 4.260 4.260 4.234 0.026 RESID 318 (W): C 177.500 177.500 177.091 0.409 RESID 318 (W): CA 59.610 59.610 59.068 0.542 RESID 318 (W): CB 28.820 28.820 28.135 0.685 RESID 318 (W): H 7.706 7.706 7.966 -0.260 RESID 319 (E): N 117.895 117.895 119.766 -1.871 RESID 319 (E): HA 4.050 4.050 3.544 0.506 RESID 319 (E): C 178.500 178.500 178.388 0.112 RESID 319 (E): CA 58.300 58.300 58.316 -0.016 RESID 319 (E): CB 29.260 29.260 28.764 0.496 RESID 319 (E): H 7.604 7.604 6.746 0.858 RESID 320 (I): N 119.002 119.002 119.335 -0.333 RESID 320 (I): HA 3.680 3.680 3.743 -0.063 RESID 320 (I): C 179.300 179.300 177.890 1.410 RESID 320 (I): CA 64.350 64.350 64.334 0.016 RESID 320 (I): CB 37.940 37.940 38.049 -0.109 RESID 320 (I): H 7.428 7.428 7.329 0.099 RESID 321 (L): N 119.705 119.705 119.959 -0.254 RESID 321 (L): HA 3.850 3.850 4.146 -0.296 RESID 321 (L): C 178.600 178.600 179.180 -0.580 RESID 321 (L): CA 57.590 57.590 57.286 0.304 RESID 321 (L): CB 41.990 41.990 40.545 1.445 RESID 321 (L): H 8.231 8.231 7.973 0.258 RESID 322 (R): N 116.816 116.816 119.894 -3.078 RESID 322 (R): HA 3.790 3.790 4.072 -0.282 RESID 322 (R): C 177.500 177.500 177.320 0.180 RESID 322 (R): CA 59.180 59.180 58.964 0.216 RESID 322 (R): CB 29.930 29.930 30.209 -0.279 RESID 322 (R): H 8.068 8.068 7.818 0.250 RESID 323 (Q): N 114.097 114.097 116.426 -2.329 RESID 323 (Q): HA 4.420 4.420 4.513 -0.093 RESID 323 (Q): C 175.300 175.300 175.228 0.072 RESID 323 (Q): CA 55.190 55.190 55.417 -0.227 RESID 323 (Q): CB 29.880 29.880 29.681 0.199 RESID 323 (Q): H 7.275 7.275 7.651 -0.376 RESID 324 (A): N 124.443 124.443 123.593 0.850 RESID 324 (A): HA 4.660 4.660 4.845 -0.185 RESID 324 (A): C 174.300 174.300 174.889 -0.589 RESID 324 (A): CA 50.400 50.400 49.450 0.950 RESID 324 (A): CB 18.930 18.930 19.385 -0.455 RESID 324 (A): H 7.634 7.634 7.579 0.055 RESID 326 (P): HA 3.820 3.820 2.633 1.187 RESID 326 (P): C 178.300 178.300 177.650 0.650 RESID 326 (P): CA 63.730 63.730 64.588 -0.858 RESID 326 (P): CB 31.790 31.790 31.447 0.343 RESID 327 (S): N 111.738 111.738 113.394 -1.656 RESID 327 (S): HA 4.100 4.100 4.251 -0.151 RESID 327 (S): C 175.800 175.800 175.652 0.148 RESID 327 (S): CA 60.170 60.170 60.384 -0.214 RESID 327 (S): CB 62.070 62.070 62.508 -0.438 RESID 327 (S): H 7.938 7.938 8.035 -0.097 RESID 328 (E): N 119.807 119.807 120.042 -0.235 RESID 328 (E): HA 4.530 4.530 4.529 0.001 RESID 328 (E): C 176.500 176.500 177.595 -1.095 RESID 328 (E): CA 55.560 55.560 55.843 -0.283 RESID 328 (E): CB 30.710 30.710 29.282 1.428 RESID 328 (E): H 8.201 8.201 7.682 0.519 RESID 329 (Y): N 118.008 118.008 120.049 -2.041 RESID 329 (Y): HA 4.200 4.200 4.031 0.169 RESID 329 (Y): C 177.300 177.300 177.794 -0.494 RESID 329 (Y): CA 58.690 58.690 60.132 -1.442 RESID 329 (Y): CB 37.030 37.030 37.547 -0.517 RESID 329 (Y): H 7.458 7.458 7.227 0.231 RESID 330 (E): N 117.216 117.216 118.205 -0.989 RESID 330 (E): HA 3.870 3.870 3.492 0.378 RESID 330 (E): C 178.500 178.500 178.176 0.324 RESID 330 (E): CA 60.390 60.390 59.386 1.004 RESID 330 (E): CB 28.900 28.900 28.842 0.058 RESID 330 (E): H 8.679 8.679 8.528 0.151 RESID 331 (R): N 121.169 121.169 119.846 1.323 RESID 331 (R): HA 4.130 4.130 4.042 0.088 RESID 331 (R): C 178.900 178.900 178.740 0.160 RESID 331 (R): CA 59.360 59.360 59.140 0.220 RESID 331 (R): CB 41.060 41.060 30.140 10.920 RESID 331 (R): H 8.201 8.201 7.849 0.352 RESID 332 (I): N 120.544 120.544 119.127 1.417 RESID 332 (I): HA 3.830 3.830 3.723 0.107 RESID 332 (I): C 178.400 178.400 177.950 0.450 RESID 332 (I): CA 64.920 64.920 64.805 0.115 RESID 332 (I): CB 38.310 38.310 37.876 0.434 RESID 332 (I): H 8.320 8.320 8.204 0.116 RESID 333 (A): N 122.141 122.141 122.849 -0.708 RESID 333 (A): HA 3.820 3.820 4.071 -0.251 RESID 333 (A): C 179.500 179.500 179.906 -0.406 RESID 333 (A): CA 55.640 55.640 55.210 0.430 RESID 333 (A): CB 18.240 18.240 18.309 -0.069 RESID 333 (A): H 8.709 8.709 7.674 1.035 RESID 334 (F): N 118.102 118.102 117.153 0.949 RESID 334 (F): HA 4.350 4.350 4.455 -0.105 RESID 334 (F): C 179.400 179.400 179.155 0.245 RESID 334 (F): CA 60.710 60.710 58.320 2.390 RESID 334 (F): CB 38.870 38.870 37.741 1.129 RESID 334 (F): H 8.275 8.275 8.146 0.129 RESID 335 (Q): N 119.590 119.590 117.770 1.820 RESID 335 (Q): HA 3.890 3.890 4.171 -0.281 RESID 335 (Q): C 176.900 176.900 176.763 0.137 RESID 335 (Q): CA 58.130 58.130 57.966 0.164 RESID 335 (Q): CB 28.400 28.400 28.065 0.335 RESID 335 (Q): H 8.382 8.382 8.237 0.145 RESID 336 (H): N 114.779 114.779 115.626 -0.847 RESID 336 (H): HA 4.500 4.500 4.748 -0.248 RESID 336 (H): C 174.800 174.800 175.040 -0.240 RESID 336 (H): CA 56.640 56.640 55.430 1.210 RESID 336 (H): CB 30.340 30.340 30.049 0.291 RESID 336 (H): H 7.753 7.753 7.622 0.131 RESID 337 (G): N 108.669 108.669 107.342 1.327 RESID 337 (G): C 174.400 174.400 174.378 0.022 RESID 337 (G): CA 46.440 46.440 45.462 0.978 RESID 337 (G): H 7.698 7.698 7.674 0.024 RESID 338 (V): N 120.862 120.862 121.794 -0.932 RESID 338 (V): HA 4.000 4.000 4.295 -0.295 RESID 338 (V): C 175.900 175.900 175.985 -0.085 RESID 338 (V): CA 62.460 62.460 61.962 0.498 RESID 338 (V): CB 32.060 32.060 32.414 -0.354 RESID 338 (V): H 8.216 8.216 8.202 0.014 RESID 339 (T): N 117.786 117.786 117.627 0.159 RESID 339 (T): HA 4.340 4.340 4.558 -0.218 RESID 339 (T): C 174.800 174.800 174.808 -0.008 RESID 339 (T): CA 62.500 62.500 62.870 -0.370 RESID 339 (T): CB 69.300 69.300 69.534 -0.234 RESID 339 (T): H 8.285 8.285 8.604 -0.319 RESID 340 (D): N 122.147 122.147 124.087 -1.940 RESID 340 (D): HA 4.280 4.280 4.783 -0.503 RESID 340 (D): C 175.800 175.800 176.287 -0.487 RESID 340 (D): CA 52.440 52.440 52.987 -0.547 RESID 340 (D): CB 40.020 40.020 39.892 0.128 RESID 340 (D): H 8.068 8.068 8.024 0.044 RESID 341 (L): N 125.614 125.614 125.914 -0.300 RESID 341 (L): HA 3.960 3.960 4.094 -0.134 RESID 341 (L): C 178.200 178.200 177.846 0.354 RESID 341 (L): CA 57.540 57.540 57.258 0.282 RESID 341 (L): CB 41.720 41.720 42.321 -0.601 RESID 341 (L): H 8.520 8.520 7.820 0.700 RESID 342 (R): N 118.141 118.141 118.861 -0.720 RESID 342 (R): HA 3.930 3.930 3.998 -0.068 RESID 342 (R): C 179.500 179.500 178.867 0.633 RESID 342 (R): CA 59.560 59.560 59.466 0.094 RESID 342 (R): CB 29.550 29.550 29.579 -0.029 RESID 342 (R): H 8.501 8.501 8.545 -0.044 RESID 343 (G): N 108.347 108.347 108.285 0.062 RESID 343 (G): C 176.300 176.300 176.244 0.056 RESID 343 (G): CA 46.940 46.940 46.936 0.004 RESID 343 (G): H 8.353 8.353 8.864 -0.511 RESID 344 (M): N 122.736 122.736 121.365 1.371 RESID 344 (M): HA 4.170 4.170 4.240 -0.070 RESID 344 (M): C 177.800 177.800 178.551 -0.751 RESID 344 (M): CA 58.620 58.620 57.177 1.443 RESID 344 (M): CB 32.780 32.780 32.007 0.773 RESID 344 (M): H 7.984 7.984 7.648 0.336 RESID 345 (L): N 118.666 118.666 118.668 -0.002 RESID 345 (L): HA 3.990 3.990 3.909 0.081 RESID 345 (L): C 179.400 179.400 178.708 0.692 RESID 345 (L): CA 57.640 57.640 57.263 0.377 RESID 345 (L): CB 41.180 41.180 40.970 0.210 RESID 345 (L): H 8.340 8.340 8.677 -0.337 RESID 346 (K): N 119.190 119.190 120.969 -1.779 RESID 346 (K): HA 4.040 4.040 3.965 0.075 RESID 346 (K): C 179.000 179.000 178.331 0.669 RESID 346 (K): CA 59.140 59.140 58.978 0.162 RESID 346 (K): CB 32.340 32.340 32.252 0.088 RESID 346 (K): H 7.786 7.786 7.963 -0.177 RESID 347 (R): N 119.664 119.664 116.480 3.184 RESID 347 (R): HA 4.080 4.080 3.964 0.116 RESID 347 (R): C 178.600 178.600 177.503 1.097 RESID 347 (R): CA 58.370 58.370 56.420 1.950 RESID 347 (R): CB 30.120 30.120 29.774 0.346 RESID 347 (R): H 7.786 7.786 7.694 0.092 RESID 348 (L): N 120.259 120.259 119.913 0.346 RESID 348 (L): HA 4.130 4.130 3.868 0.262 RESID 348 (L): C 178.500 178.500 176.409 2.091 RESID 348 (L): CA 57.000 57.000 57.156 -0.156 RESID 348 (L): CB 42.110 42.110 42.395 -0.285 RESID 348 (L): H 8.199 8.199 7.619 0.580 N HA C CA CB H RESID 317 (V): 1.442 -0.220 -0.278 0.928 -0.863 0.169 RESID 318 (W): 2.693 0.026 0.409 0.542 0.685 -0.260 RESID 319 (E): -1.871 0.506 0.112 -0.016 0.496 0.858 RESID 320 (I): -0.333 -0.063 1.410 0.016 -0.109 0.099 RESID 321 (L): -0.254 -0.296 -0.580 0.304 1.445 0.258 RESID 322 (R): -3.078 -0.282 0.180 0.216 -0.279 0.250 RESID 323 (Q): -2.329 -0.093 0.072 -0.227 0.199 -0.376 RESID 324 (A): 0.850 -0.185 -0.589 0.950 -0.455 0.055 RESID 326 (P): ----- 1.187 0.650 -0.858 0.343 ----- RESID 327 (S): -1.656 -0.151 0.148 -0.214 -0.438 -0.097 RESID 328 (E): -0.235 0.001 -1.095 -0.283 1.428 0.519 RESID 329 (Y): -2.041 0.169 -0.494 -1.442 -0.517 0.231 RESID 330 (E): -0.989 0.378 0.324 1.004 0.058 0.151 RESID 331 (R): 1.323 0.088 0.160 0.220 10.920 0.352 RESID 332 (I): 1.417 0.107 0.450 0.115 0.434 0.116 RESID 333 (A): -0.708 -0.251 -0.406 0.430 -0.069 1.035 RESID 334 (F): 0.949 -0.105 0.245 2.390 1.129 0.129 RESID 335 (Q): 1.820 -0.281 0.137 0.164 0.335 0.145 RESID 336 (H): -0.847 -0.248 -0.240 1.210 0.291 0.131 RESID 337 (G): 1.327 ----- 0.022 0.978 ----- 0.024 RESID 338 (V): -0.932 -0.295 -0.085 0.498 -0.354 0.014 RESID 339 (T): 0.159 -0.218 -0.008 -0.370 -0.234 -0.319 RESID 340 (D): -1.940 -0.503 -0.487 -0.547 0.128 0.044 RESID 341 (L): -0.300 -0.134 0.354 0.282 -0.601 0.700 RESID 342 (R): -0.720 -0.068 0.633 0.094 -0.029 -0.044 RESID 343 (G): 0.062 ----- 0.056 0.004 ----- -0.511 RESID 344 (M): 1.371 -0.070 -0.751 1.443 0.773 0.336 RESID 345 (L): -0.002 0.081 0.692 0.377 0.210 -0.337 RESID 346 (K): -1.779 0.075 0.669 0.162 0.088 -0.177 RESID 347 (R): 3.184 0.116 1.097 1.950 0.346 0.092 RESID 348 (L): 0.346 0.262 2.091 -0.156 -0.285 0.580 DATA CS_STAT_INFO N RMS: 1.531 ppm Count: 31 Average Difference: 0.030 +/- 1.556 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 34 Average Difference: -0.005 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.662 ppm Count: 32 Average Difference: -0.179 +/- 0.647 ppm DATA CS_STAT_INFO CA RMS: 0.852 ppm Count: 32 Average Difference: -0.359 +/- 0.785 ppm DATA CS_STAT_INFO CB RMS: 2.084 ppm Count: 30 Average Difference: -0.544 +/- 2.047 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 31 Average Difference: -0.125 +/- 0.355 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 122.450 -1.222 RESID 316 (D): HA 4.550 4.550 4.828 -0.278 RESID 316 (D): C 177.400 177.400 176.595 0.805 RESID 316 (D): CA 54.770 54.770 54.006 0.764 RESID 316 (D): CB 41.030 41.030 39.697 1.333 RESID 316 (D): H 8.199 8.199 8.334 -0.135 RESID 317 (V): N 121.668 121.668 121.807 -0.139 RESID 317 (V): HA 3.310 3.310 3.590 -0.280 RESID 317 (V): C 175.800 175.800 177.312 -1.512 RESID 317 (V): CA 64.710 64.710 64.781 -0.071 RESID 317 (V): CB 31.040 31.040 31.973 -0.933 RESID 317 (V): H 8.096 8.096 7.942 0.154 RESID 318 (W): N 121.197 121.197 119.036 2.161 RESID 318 (W): HA 4.260 4.260 4.166 0.094 RESID 318 (W): C 177.500 177.500 177.114 0.386 RESID 318 (W): CA 59.610 59.610 59.254 0.356 RESID 318 (W): CB 28.820 28.820 27.991 0.829 RESID 318 (W): H 7.706 7.706 7.720 -0.014 RESID 319 (E): N 117.895 117.895 119.244 -1.349 RESID 319 (E): HA 4.050 4.050 3.460 0.590 RESID 319 (E): C 178.500 178.500 178.124 0.376 RESID 319 (E): CA 58.300 58.300 58.215 0.084 RESID 319 (E): CB 29.260 29.260 28.624 0.636 RESID 319 (E): H 7.604 7.604 6.649 0.955 RESID 320 (I): N 119.002 119.002 118.695 0.307 RESID 320 (I): HA 3.680 3.680 3.802 -0.122 RESID 320 (I): C 179.300 179.300 178.125 1.175 RESID 320 (I): CA 64.350 64.350 64.053 0.297 RESID 320 (I): CB 37.940 37.940 38.320 -0.380 RESID 320 (I): H 7.428 7.428 7.585 -0.157 RESID 321 (L): N 119.705 119.705 119.482 0.223 RESID 321 (L): HA 3.850 3.850 4.131 -0.281 RESID 321 (L): C 178.600 178.600 179.206 -0.606 RESID 321 (L): CA 57.590 57.590 56.836 0.754 RESID 321 (L): CB 41.990 41.990 40.724 1.266 RESID 321 (L): H 8.231 8.231 8.032 0.199 RESID 322 (R): N 116.816 116.816 119.904 -3.088 RESID 322 (R): HA 3.790 3.790 4.093 -0.303 RESID 322 (R): C 177.500 177.500 177.293 0.207 RESID 322 (R): CA 59.180 59.180 58.791 0.389 RESID 322 (R): CB 29.930 29.930 30.281 -0.351 RESID 322 (R): H 8.068 8.068 7.698 0.370 RESID 323 (Q): N 114.097 114.097 116.619 -2.522 RESID 323 (Q): HA 4.420 4.420 4.451 -0.031 RESID 323 (Q): C 175.300 175.300 174.866 0.434 RESID 323 (Q): CA 55.190 55.190 55.296 -0.106 RESID 323 (Q): CB 29.880 29.880 29.808 0.072 RESID 323 (Q): H 7.275 7.275 7.618 -0.343 RESID 324 (A): N 124.443 124.443 123.574 0.869 RESID 324 (A): HA 4.660 4.660 4.847 -0.187 RESID 324 (A): C 174.300 174.300 174.859 -0.559 RESID 324 (A): CA 50.400 50.400 49.440 0.961 RESID 324 (A): CB 18.930 18.930 19.511 -0.581 RESID 324 (A): H 7.634 7.634 7.607 0.027 RESID 326 (P): HA 3.820 3.820 2.506 1.314 RESID 326 (P): C 178.300 178.300 177.638 0.662 RESID 326 (P): CA 63.730 63.730 64.527 -0.797 RESID 326 (P): CB 31.790 31.790 31.405 0.385 RESID 327 (S): N 111.738 111.738 113.456 -1.718 RESID 327 (S): HA 4.100 4.100 4.254 -0.154 RESID 327 (S): C 175.800 175.800 175.603 0.197 RESID 327 (S): CA 60.170 60.170 60.367 -0.197 RESID 327 (S): CB 62.070 62.070 62.469 -0.399 RESID 327 (S): H 7.938 7.938 8.038 -0.100 RESID 328 (E): N 119.807 119.807 119.907 -0.100 RESID 328 (E): HA 4.530 4.530 4.538 -0.008 RESID 328 (E): C 176.500 176.500 177.507 -1.007 RESID 328 (E): CA 55.560 55.560 55.783 -0.223 RESID 328 (E): CB 30.710 30.710 29.300 1.410 RESID 328 (E): H 8.201 8.201 7.698 0.503 RESID 329 (Y): N 118.008 118.008 120.543 -2.535 RESID 329 (Y): HA 4.200 4.200 4.100 0.100 RESID 329 (Y): C 177.300 177.300 178.065 -0.765 RESID 329 (Y): CA 58.690 58.690 60.342 -1.652 RESID 329 (Y): CB 37.030 37.030 37.414 -0.384 RESID 329 (Y): H 7.458 7.458 7.284 0.174 RESID 330 (E): N 117.216 117.216 118.305 -1.089 RESID 330 (E): HA 3.870 3.870 3.457 0.413 RESID 330 (E): C 178.500 178.500 178.250 0.250 RESID 330 (E): CA 60.390 60.390 59.485 0.905 RESID 330 (E): CB 28.900 28.900 28.835 0.065 RESID 330 (E): H 8.679 8.679 8.569 0.110 RESID 331 (R): N 121.169 121.169 119.871 1.298 RESID 331 (R): HA 4.130 4.130 4.035 0.095 RESID 331 (R): C 178.900 178.900 178.679 0.221 RESID 331 (R): CA 59.360 59.360 59.091 0.269 RESID 331 (R): CB 41.060 41.060 30.096 10.963 RESID 331 (R): H 8.201 8.201 7.871 0.330 RESID 332 (I): N 120.544 120.544 119.256 1.288 RESID 332 (I): HA 3.830 3.830 3.595 0.235 RESID 332 (I): C 178.400 178.400 177.875 0.525 RESID 332 (I): CA 64.920 64.920 64.823 0.097 RESID 332 (I): CB 38.310 38.310 37.862 0.448 RESID 332 (I): H 8.320 8.320 8.289 0.031 RESID 333 (A): N 122.141 122.141 122.733 -0.592 RESID 333 (A): HA 3.820 3.820 4.087 -0.267 RESID 333 (A): C 179.500 179.500 179.823 -0.323 RESID 333 (A): CA 55.640 55.640 55.328 0.312 RESID 333 (A): CB 18.240 18.240 18.270 -0.030 RESID 333 (A): H 8.709 8.709 7.717 0.992 RESID 334 (F): N 118.102 118.102 117.256 0.846 RESID 334 (F): HA 4.350 4.350 4.333 0.017 RESID 334 (F): C 179.400 179.400 179.144 0.256 RESID 334 (F): CA 60.710 60.710 58.624 2.086 RESID 334 (F): CB 38.870 38.870 37.710 1.160 RESID 334 (F): H 8.275 8.275 8.109 0.166 RESID 335 (Q): N 119.590 119.590 117.631 1.959 RESID 335 (Q): HA 3.890 3.890 4.112 -0.222 RESID 335 (Q): C 176.900 176.900 177.054 -0.154 RESID 335 (Q): CA 58.130 58.130 58.050 0.080 RESID 335 (Q): CB 28.400 28.400 28.125 0.275 RESID 335 (Q): H 8.382 8.382 8.161 0.221 RESID 336 (H): N 114.779 114.779 114.783 -0.004 RESID 336 (H): HA 4.500 4.500 4.791 -0.291 RESID 336 (H): C 174.800 174.800 175.685 -0.885 RESID 336 (H): CA 56.640 56.640 55.954 0.686 RESID 336 (H): CB 30.340 30.340 30.468 -0.128 RESID 336 (H): H 7.753 7.753 7.476 0.277 RESID 337 (G): N 108.669 108.669 107.785 0.884 RESID 337 (G): C 174.400 174.400 174.146 0.254 RESID 337 (G): CA 46.440 46.440 45.401 1.038 RESID 337 (G): H 7.698 7.698 7.767 -0.069 RESID 338 (V): N 120.862 120.862 121.741 -0.879 RESID 338 (V): HA 4.000 4.000 4.329 -0.329 RESID 338 (V): C 175.900 175.900 176.005 -0.105 RESID 338 (V): CA 62.460 62.460 61.839 0.621 RESID 338 (V): CB 32.060 32.060 32.379 -0.319 RESID 338 (V): H 8.216 8.216 8.210 0.006 RESID 339 (T): N 117.786 117.786 117.017 0.769 RESID 339 (T): HA 4.340 4.340 4.618 -0.278 RESID 339 (T): C 174.800 174.800 174.916 -0.116 RESID 339 (T): CA 62.500 62.500 62.825 -0.325 RESID 339 (T): CB 69.300 69.300 69.495 -0.195 RESID 339 (T): H 8.285 8.285 8.529 -0.244 RESID 340 (D): N 122.147 122.147 123.755 -1.608 RESID 340 (D): HA 4.280 4.280 4.786 -0.506 RESID 340 (D): C 175.800 175.800 176.297 -0.497 RESID 340 (D): CA 52.440 52.440 52.990 -0.550 RESID 340 (D): CB 40.020 40.020 39.894 0.126 RESID 340 (D): H 8.068 8.068 8.018 0.050 RESID 341 (L): N 125.614 125.614 126.128 -0.514 RESID 341 (L): HA 3.960 3.960 4.102 -0.142 RESID 341 (L): C 178.200 178.200 177.907 0.293 RESID 341 (L): CA 57.540 57.540 57.234 0.306 RESID 341 (L): CB 41.720 41.720 42.304 -0.584 RESID 341 (L): H 8.520 8.520 7.800 0.720 RESID 342 (R): N 118.141 118.141 118.766 -0.625 RESID 342 (R): HA 3.930 3.930 3.975 -0.045 RESID 342 (R): C 179.500 179.500 178.804 0.696 RESID 342 (R): CA 59.560 59.560 59.436 0.124 RESID 342 (R): CB 29.550 29.550 29.501 0.049 RESID 342 (R): H 8.501 8.501 8.561 -0.060 RESID 343 (G): N 108.347 108.347 108.228 0.119 RESID 343 (G): C 176.300 176.300 176.303 -0.003 RESID 343 (G): CA 46.940 46.940 46.991 -0.051 RESID 343 (G): H 8.353 8.353 8.894 -0.541 RESID 344 (M): N 122.736 122.736 120.728 2.008 RESID 344 (M): HA 4.170 4.170 4.289 -0.119 RESID 344 (M): C 177.800 177.800 178.364 -0.564 RESID 344 (M): CA 58.620 58.620 56.761 1.859 RESID 344 (M): CB 32.780 32.780 31.864 0.916 RESID 344 (M): H 7.984 7.984 7.600 0.384 RESID 345 (L): N 118.666 118.666 120.114 -1.448 RESID 345 (L): HA 3.990 3.990 3.896 0.094 RESID 345 (L): C 179.400 179.400 178.701 0.699 RESID 345 (L): CA 57.640 57.640 57.619 0.021 RESID 345 (L): CB 41.180 41.180 41.148 0.032 RESID 345 (L): H 8.340 8.340 8.517 -0.177 RESID 346 (K): N 119.190 119.190 119.778 -0.588 RESID 346 (K): HA 4.040 4.040 3.980 0.060 RESID 346 (K): C 179.000 179.000 178.438 0.562 RESID 346 (K): CA 59.140 59.140 59.134 0.006 RESID 346 (K): CB 32.340 32.340 32.183 0.157 RESID 346 (K): H 7.786 7.786 8.141 -0.355 RESID 347 (R): N 119.664 119.664 117.522 2.142 RESID 347 (R): HA 4.080 4.080 3.753 0.327 RESID 347 (R): C 178.600 178.600 177.279 1.321 RESID 347 (R): CA 58.370 58.370 57.389 0.981 RESID 347 (R): CB 30.120 30.120 29.966 0.154 RESID 347 (R): H 7.786 7.786 7.471 0.315 RESID 348 (L): N 120.259 120.259 120.553 -0.294 RESID 348 (L): HA 4.130 4.130 4.205 -0.075 RESID 348 (L): C 178.500 178.500 177.189 1.311 RESID 348 (L): CA 57.000 57.000 56.864 0.136 RESID 348 (L): CB 42.110 42.110 42.530 -0.420 RESID 348 (L): H 8.199 8.199 7.824 0.375 N HA C CA CB H RESID 317 (V): -0.139 -0.280 -1.512 -0.071 -0.933 0.154 RESID 318 (W): 2.161 0.094 0.386 0.356 0.829 -0.014 RESID 319 (E): -1.349 0.590 0.376 0.084 0.636 0.955 RESID 320 (I): 0.307 -0.122 1.175 0.297 -0.380 -0.157 RESID 321 (L): 0.223 -0.281 -0.606 0.754 1.266 0.199 RESID 322 (R): -3.088 -0.303 0.207 0.389 -0.351 0.370 RESID 323 (Q): -2.522 -0.031 0.434 -0.106 0.072 -0.343 RESID 324 (A): 0.869 -0.187 -0.559 0.961 -0.581 0.027 RESID 326 (P): ----- 1.314 0.662 -0.797 0.385 ----- RESID 327 (S): -1.718 -0.154 0.197 -0.197 -0.399 -0.100 RESID 328 (E): -0.100 -0.008 -1.007 -0.223 1.410 0.503 RESID 329 (Y): -2.535 0.100 -0.765 -1.652 -0.384 0.174 RESID 330 (E): -1.089 0.413 0.250 0.905 0.065 0.110 RESID 331 (R): 1.298 0.095 0.221 0.269 10.963 0.330 RESID 332 (I): 1.288 0.235 0.525 0.097 0.448 0.031 RESID 333 (A): -0.592 -0.267 -0.323 0.312 -0.030 0.992 RESID 334 (F): 0.846 0.017 0.256 2.086 1.160 0.166 RESID 335 (Q): 1.959 -0.222 -0.154 0.080 0.275 0.221 RESID 336 (H): -0.004 -0.291 -0.885 0.686 -0.128 0.277 RESID 337 (G): 0.884 ----- 0.254 1.038 ----- -0.069 RESID 338 (V): -0.879 -0.329 -0.105 0.621 -0.319 0.006 RESID 339 (T): 0.769 -0.278 -0.116 -0.325 -0.195 -0.244 RESID 340 (D): -1.608 -0.506 -0.497 -0.550 0.126 0.050 RESID 341 (L): -0.514 -0.142 0.293 0.306 -0.584 0.720 RESID 342 (R): -0.625 -0.045 0.696 0.124 0.049 -0.060 RESID 343 (G): 0.119 ----- -0.003 -0.051 ----- -0.541 RESID 344 (M): 2.008 -0.119 -0.564 1.859 0.916 0.384 RESID 345 (L): -1.448 0.094 0.699 0.021 0.032 -0.177 RESID 346 (K): -0.588 0.060 0.562 0.006 0.157 -0.355 RESID 347 (R): 2.142 0.327 1.321 0.981 0.154 0.315 RESID 348 (L): -0.294 -0.075 1.311 0.136 -0.420 0.375 DATA CS_STAT_INFO N RMS: 1.393 ppm Count: 31 Average Difference: 0.176 +/- 1.405 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 34 Average Difference: -0.007 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.672 ppm Count: 32 Average Difference: -0.110 +/- 0.673 ppm DATA CS_STAT_INFO CA RMS: 0.753 ppm Count: 32 Average Difference: -0.286 +/- 0.708 ppm DATA CS_STAT_INFO CB RMS: 2.096 ppm Count: 30 Average Difference: -0.519 +/- 2.065 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 31 Average Difference: -0.134 +/- 0.351 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 316 (D): N 121.228 121.228 121.526 -0.298 RESID 316 (D): HA 4.550 4.550 4.684 -0.134 RESID 316 (D): C 177.400 177.400 176.602 0.798 RESID 316 (D): CA 54.770 54.770 52.859 1.911 RESID 316 (D): CB 41.030 41.030 42.497 -1.467 RESID 316 (D): H 8.199 8.199 8.483 -0.284 RESID 317 (V): N 121.668 121.668 120.407 1.261 RESID 317 (V): HA 3.310 3.310 3.237 0.073 RESID 317 (V): C 175.800 175.800 176.815 -1.015 RESID 317 (V): CA 64.710 64.710 65.118 -0.408 RESID 317 (V): CB 31.040 31.040 31.908 -0.868 RESID 317 (V): H 8.096 8.096 8.392 -0.296 RESID 318 (W): N 121.197 121.197 118.239 2.958 RESID 318 (W): HA 4.260 4.260 4.342 -0.082 RESID 318 (W): C 177.500 177.500 176.634 0.866 RESID 318 (W): CA 59.610 59.610 59.058 0.552 RESID 318 (W): CB 28.820 28.820 28.313 0.507 RESID 318 (W): H 7.706 7.706 7.945 -0.239 RESID 319 (E): N 117.895 117.895 122.350 -4.455 RESID 319 (E): HA 4.050 4.050 3.768 0.282 RESID 319 (E): C 178.500 178.500 177.847 0.653 RESID 319 (E): CA 58.300 58.300 58.493 -0.193 RESID 319 (E): CB 29.260 29.260 28.805 0.455 RESID 319 (E): H 7.604 7.604 6.941 0.663 RESID 320 (I): N 119.002 119.002 119.395 -0.393 RESID 320 (I): HA 3.680 3.680 3.792 -0.112 RESID 320 (I): C 179.300 179.300 177.953 1.347 RESID 320 (I): CA 64.350 64.350 64.459 -0.109 RESID 320 (I): CB 37.940 37.940 38.260 -0.320 RESID 320 (I): H 7.428 7.428 7.848 -0.420 RESID 321 (L): N 119.705 119.705 120.250 -0.545 RESID 321 (L): HA 3.850 3.850 3.912 -0.062 RESID 321 (L): C 178.600 178.600 178.539 0.061 RESID 321 (L): CA 57.590 57.590 57.685 -0.095 RESID 321 (L): CB 41.990 41.990 40.426 1.564 RESID 321 (L): H 8.231 8.231 7.852 0.379 RESID 322 (R): N 116.816 116.816 118.161 -1.345 RESID 322 (R): HA 3.790 3.790 4.025 -0.235 RESID 322 (R): C 177.500 177.500 177.760 -0.260 RESID 322 (R): CA 59.180 59.180 58.968 0.212 RESID 322 (R): CB 29.930 29.930 30.171 -0.241 RESID 322 (R): H 8.068 8.068 7.564 0.504 RESID 323 (Q): N 114.097 114.097 115.822 -1.725 RESID 323 (Q): HA 4.420 4.420 4.403 0.017 RESID 323 (Q): C 175.300 175.300 175.838 -0.538 RESID 323 (Q): CA 55.190 55.190 55.891 -0.701 RESID 323 (Q): CB 29.880 29.880 30.617 -0.737 RESID 323 (Q): H 7.275 7.275 7.757 -0.482 RESID 324 (A): N 124.443 124.443 124.209 0.234 RESID 324 (A): HA 4.660 4.660 4.675 -0.015 RESID 324 (A): C 174.300 174.300 175.522 -1.222 RESID 324 (A): CA 50.400 50.400 50.026 0.374 RESID 324 (A): CB 18.930 18.930 18.916 0.014 RESID 324 (A): H 7.634 7.634 8.039 -0.405 RESID 326 (P): HA 3.820 3.820 2.403 1.417 RESID 326 (P): C 178.300 178.300 178.150 0.150 RESID 326 (P): CA 63.730 63.730 64.749 -1.019 RESID 326 (P): CB 31.790 31.790 31.327 0.463 RESID 327 (S): N 111.738 111.738 110.910 0.828 RESID 327 (S): HA 4.100 4.100 4.220 -0.120 RESID 327 (S): C 175.800 175.800 175.517 0.283 RESID 327 (S): CA 60.170 60.170 60.390 -0.220 RESID 327 (S): CB 62.070 62.070 62.773 -0.703 RESID 327 (S): H 7.938 7.938 8.152 -0.214 RESID 328 (E): N 119.807 119.807 119.796 0.011 RESID 328 (E): HA 4.530 4.530 4.656 -0.126 RESID 328 (E): C 176.500 176.500 176.273 0.227 RESID 328 (E): CA 55.560 55.560 55.195 0.365 RESID 328 (E): CB 30.710 30.710 29.874 0.836 RESID 328 (E): H 8.201 8.201 7.820 0.381 RESID 329 (Y): N 118.008 118.008 120.234 -2.226 RESID 329 (Y): HA 4.200 4.200 4.205 -0.005 RESID 329 (Y): C 177.300 177.300 177.825 -0.525 RESID 329 (Y): CA 58.690 58.690 59.748 -1.058 RESID 329 (Y): CB 37.030 37.030 38.195 -1.165 RESID 329 (Y): H 7.458 7.458 7.662 -0.204 RESID 330 (E): N 117.216 117.216 118.835 -1.619 RESID 330 (E): HA 3.870 3.870 4.110 -0.240 RESID 330 (E): C 178.500 178.500 178.887 -0.387 RESID 330 (E): CA 60.390 60.390 60.084 0.306 RESID 330 (E): CB 28.900 28.900 29.343 -0.443 RESID 330 (E): H 8.679 8.679 8.776 -0.097 RESID 331 (R): N 121.169 121.169 119.094 2.075 RESID 331 (R): HA 4.130 4.130 4.196 -0.066 RESID 331 (R): C 178.900 178.900 178.898 0.002 RESID 331 (R): CA 59.360 59.360 59.084 0.276 RESID 331 (R): CB 41.060 41.060 30.042 11.018 RESID 331 (R): H 8.201 8.201 8.260 -0.059 RESID 332 (I): N 120.544 120.544 119.760 0.784 RESID 332 (I): HA 3.830 3.830 4.051 -0.221 RESID 332 (I): C 178.400 178.400 177.922 0.478 RESID 332 (I): CA 64.920 64.920 62.547 2.373 RESID 332 (I): CB 38.310 38.310 37.194 1.115 RESID 332 (I): H 8.320 8.320 7.774 0.546 RESID 333 (A): N 122.141 122.141 123.369 -1.228 RESID 333 (A): HA 3.820 3.820 4.131 -0.311 RESID 333 (A): C 179.500 179.500 179.693 -0.193 RESID 333 (A): CA 55.640 55.640 55.010 0.630 RESID 333 (A): CB 18.240 18.240 18.340 -0.100 RESID 333 (A): H 8.709 8.709 8.114 0.595 RESID 334 (F): N 118.102 118.102 118.869 -0.767 RESID 334 (F): HA 4.350 4.350 4.089 0.261 RESID 334 (F): C 179.400 179.400 177.465 1.935 RESID 334 (F): CA 60.710 60.710 61.928 -1.218 RESID 334 (F): CB 38.870 38.870 39.203 -0.333 RESID 334 (F): H 8.275 8.275 8.286 -0.011 RESID 335 (Q): N 119.590 119.590 116.283 3.307 RESID 335 (Q): HA 3.890 3.890 3.936 -0.046 RESID 335 (Q): C 176.900 176.900 177.119 -0.219 RESID 335 (Q): CA 58.130 58.130 57.910 0.220 RESID 335 (Q): CB 28.400 28.400 28.579 -0.179 RESID 335 (Q): H 8.382 8.382 7.880 0.502 RESID 336 (H): N 114.779 114.779 115.266 -0.487 RESID 336 (H): HA 4.500 4.500 4.626 -0.126 RESID 336 (H): C 174.800 174.800 175.399 -0.599 RESID 336 (H): CA 56.640 56.640 56.037 0.603 RESID 336 (H): CB 30.340 30.340 30.209 0.131 RESID 336 (H): H 7.753 7.753 7.469 0.284 RESID 337 (G): N 108.669 108.669 107.864 0.805 RESID 337 (G): C 174.400 174.400 174.012 0.388 RESID 337 (G): CA 46.440 46.440 45.531 0.909 RESID 337 (G): H 7.698 7.698 7.739 -0.041 RESID 338 (V): N 120.862 120.862 121.214 -0.352 RESID 338 (V): HA 4.000 4.000 4.200 -0.200 RESID 338 (V): C 175.900 175.900 175.640 0.260 RESID 338 (V): CA 62.460 62.460 62.440 0.020 RESID 338 (V): CB 32.060 32.060 32.600 -0.540 RESID 338 (V): H 8.216 8.216 8.068 0.148 RESID 339 (T): N 117.786 117.786 116.110 1.676 RESID 339 (T): HA 4.340 4.340 4.501 -0.161 RESID 339 (T): C 174.800 174.800 174.350 0.450 RESID 339 (T): CA 62.500 62.500 61.309 1.191 RESID 339 (T): CB 69.300 69.300 69.454 -0.154 RESID 339 (T): H 8.285 8.285 8.407 -0.122 RESID 340 (D): N 122.147 122.147 122.709 -0.562 RESID 340 (D): HA 4.280 4.280 4.873 -0.593 RESID 340 (D): C 175.800 175.800 175.684 0.116 RESID 340 (D): CA 52.440 52.440 53.029 -0.589 RESID 340 (D): CB 40.020 40.020 41.079 -1.059 RESID 340 (D): H 8.068 8.068 8.116 -0.048 RESID 341 (L): N 125.614 125.614 124.149 1.465 RESID 341 (L): HA 3.960 3.960 4.128 -0.168 RESID 341 (L): C 178.200 178.200 178.541 -0.341 RESID 341 (L): CA 57.540 57.540 56.856 0.684 RESID 341 (L): CB 41.720 41.720 42.259 -0.539 RESID 341 (L): H 8.520 8.520 8.745 -0.225 RESID 342 (R): N 118.141 118.141 119.518 -1.377 RESID 342 (R): HA 3.930 3.930 4.116 -0.186 RESID 342 (R): C 179.500 179.500 178.854 0.646 RESID 342 (R): CA 59.560 59.560 59.468 0.092 RESID 342 (R): CB 29.550 29.550 29.809 -0.260 RESID 342 (R): H 8.501 8.501 8.067 0.434 RESID 343 (G): N 108.347 108.347 107.755 0.592 RESID 343 (G): C 176.300 176.300 176.259 0.041 RESID 343 (G): CA 46.940 46.940 46.767 0.173 RESID 343 (G): H 8.353 8.353 8.778 -0.425 RESID 344 (M): N 122.736 122.736 120.183 2.553 RESID 344 (M): HA 4.170 4.170 4.407 -0.237 RESID 344 (M): C 177.800 177.800 178.327 -0.527 RESID 344 (M): CA 58.620 58.620 55.767 2.853 RESID 344 (M): CB 32.780 32.780 31.643 1.137 RESID 344 (M): H 7.984 7.984 7.585 0.399 RESID 345 (L): N 118.666 118.666 122.068 -3.402 RESID 345 (L): HA 3.990 3.990 3.989 0.001 RESID 345 (L): C 179.400 179.400 178.256 1.144 RESID 345 (L): CA 57.640 57.640 58.292 -0.652 RESID 345 (L): CB 41.180 41.180 41.475 -0.295 RESID 345 (L): H 8.340 8.340 8.351 -0.011 RESID 346 (K): N 119.190 119.190 118.859 0.331 RESID 346 (K): HA 4.040 4.040 3.944 0.096 RESID 346 (K): C 179.000 179.000 178.499 0.501 RESID 346 (K): CA 59.140 59.140 59.202 -0.062 RESID 346 (K): CB 32.340 32.340 32.015 0.325 RESID 346 (K): H 7.786 7.786 7.744 0.042 RESID 347 (R): N 119.664 119.664 117.492 2.172 RESID 347 (R): HA 4.080 4.080 3.955 0.125 RESID 347 (R): C 178.600 178.600 178.055 0.545 RESID 347 (R): CA 58.370 58.370 58.061 0.309 RESID 347 (R): CB 30.120 30.120 30.252 -0.132 RESID 347 (R): H 7.786 7.786 7.468 0.318 RESID 348 (L): N 120.259 120.259 118.726 1.533 RESID 348 (L): HA 4.130 4.130 4.204 -0.074 RESID 348 (L): C 178.500 178.500 177.849 0.651 RESID 348 (L): CA 57.000 57.000 56.574 0.426 RESID 348 (L): CB 42.110 42.110 42.156 -0.046 RESID 348 (L): H 8.199 8.199 7.998 0.201 N HA C CA CB H RESID 317 (V): 1.261 0.073 -1.015 -0.408 -0.868 -0.296 RESID 318 (W): 2.958 -0.082 0.866 0.552 0.507 -0.239 RESID 319 (E): -4.455 0.282 0.653 -0.193 0.455 0.663 RESID 320 (I): -0.393 -0.112 1.347 -0.109 -0.320 -0.420 RESID 321 (L): -0.545 -0.062 0.061 -0.095 1.564 0.379 RESID 322 (R): -1.345 -0.235 -0.260 0.212 -0.241 0.504 RESID 323 (Q): -1.725 0.017 -0.538 -0.701 -0.737 -0.482 RESID 324 (A): 0.234 -0.015 -1.222 0.374 0.014 -0.405 RESID 326 (P): ----- 1.417 0.150 -1.019 0.463 ----- RESID 327 (S): 0.828 -0.120 0.283 -0.220 -0.703 -0.214 RESID 328 (E): 0.011 -0.126 0.227 0.365 0.836 0.381 RESID 329 (Y): -2.226 -0.005 -0.525 -1.058 -1.165 -0.204 RESID 330 (E): -1.619 -0.240 -0.387 0.306 -0.443 -0.097 RESID 331 (R): 2.075 -0.066 0.002 0.276 11.018 -0.059 RESID 332 (I): 0.784 -0.221 0.478 2.373 1.115 0.546 RESID 333 (A): -1.228 -0.311 -0.193 0.630 -0.100 0.595 RESID 334 (F): -0.767 0.261 1.935 -1.218 -0.333 -0.011 RESID 335 (Q): 3.307 -0.046 -0.219 0.220 -0.179 0.502 RESID 336 (H): -0.487 -0.126 -0.599 0.603 0.131 0.284 RESID 337 (G): 0.805 ----- 0.388 0.909 ----- -0.041 RESID 338 (V): -0.352 -0.200 0.260 0.020 -0.540 0.148 RESID 339 (T): 1.676 -0.161 0.450 1.191 -0.154 -0.122 RESID 340 (D): -0.562 -0.593 0.116 -0.589 -1.059 -0.048 RESID 341 (L): 1.465 -0.168 -0.341 0.684 -0.539 -0.225 RESID 342 (R): -1.377 -0.186 0.646 0.092 -0.260 0.434 RESID 343 (G): 0.592 ----- 0.041 0.173 ----- -0.425 RESID 344 (M): 2.553 -0.237 -0.527 2.853 1.137 0.399 RESID 345 (L): -3.402 0.001 1.144 -0.652 -0.295 -0.011 RESID 346 (K): 0.331 0.096 0.501 -0.062 0.325 0.042 RESID 347 (R): 2.172 0.125 0.545 0.309 -0.132 0.318 RESID 348 (L): 1.533 -0.074 0.651 0.426 -0.046 0.201 DATA CS_STAT_INFO N RMS: 1.756 ppm Count: 31 Average Difference: -0.058 +/- 1.784 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 34 Average Difference: -0.003 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.685 ppm Count: 32 Average Difference: -0.179 +/- 0.672 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 32 Average Difference: -0.255 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 2.126 ppm Count: 30 Average Difference: -0.266 +/- 2.145 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 31 Average Difference: -0.059 +/- 0.343 ppm