For BMRB entry 17776: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.185 0.185 RESID 281 (T): CA 62.690 62.690 64.299 -1.609 RESID 281 (T): CB 69.730 69.730 69.242 0.488 RESID 283 (P): HA 4.170 4.170 4.411 -0.241 RESID 283 (P): CA 66.080 66.080 65.642 0.438 RESID 283 (P): CB 30.910 30.910 31.100 -0.190 RESID 284 (I): N 115.300 115.300 118.920 -3.620 RESID 284 (I): HA 3.570 3.570 3.797 -0.227 RESID 284 (I): CA 64.830 64.830 65.038 -0.208 RESID 284 (I): CB 36.880 36.880 37.817 -0.937 RESID 284 (I): H 7.600 7.600 7.266 0.334 RESID 286 (E): C 180.810 180.810 179.681 1.129 RESID 286 (E): CA 59.930 59.930 59.690 0.240 RESID 286 (E): CB 29.550 29.550 29.730 -0.180 RESID 287 (L): N 120.740 120.740 120.332 0.408 RESID 287 (L): HA 4.110 4.110 4.051 0.059 RESID 287 (L): C 178.410 178.410 179.191 -0.781 RESID 287 (L): CA 58.100 58.100 57.964 0.136 RESID 287 (L): CB 41.370 41.370 41.921 -0.551 RESID 287 (L): H 8.520 8.520 8.327 0.193 RESID 288 (S): N 118.110 118.110 115.810 2.300 RESID 288 (S): HA 4.100 4.100 4.267 -0.167 RESID 288 (S): C 175.880 175.880 176.822 -0.942 RESID 288 (S): CA 62.700 62.700 62.279 0.421 RESID 288 (S): CB 62.860 62.860 62.915 -0.055 RESID 288 (S): H 8.510 8.510 8.243 0.267 RESID 289 (N): N 119.190 119.190 120.458 -1.268 RESID 289 (N): HA 4.550 4.550 4.562 -0.012 RESID 289 (N): C 177.970 177.970 177.766 0.204 RESID 289 (N): CA 56.080 56.080 56.377 -0.297 RESID 289 (N): CB 38.410 38.410 38.384 0.026 RESID 289 (N): H 8.430 8.430 7.988 0.442 RESID 290 (T): N 118.080 118.080 118.004 0.076 RESID 290 (T): HA 3.890 3.890 4.014 -0.124 RESID 290 (T): C 175.800 175.800 176.252 -0.452 RESID 290 (T): CA 67.860 67.860 67.198 0.662 RESID 290 (T): CB 68.140 68.140 68.573 -0.433 RESID 290 (T): H 7.920 7.920 7.901 0.019 RESID 291 (F): N 122.120 122.120 120.845 1.275 RESID 291 (F): HA 4.010 4.010 4.147 -0.137 RESID 291 (F): C 176.820 176.820 177.450 -0.630 RESID 291 (F): CA 62.940 62.940 62.097 0.843 RESID 291 (F): CB 38.690 38.690 38.587 0.103 RESID 291 (F): H 8.660 8.660 8.072 0.588 RESID 292 (D): N 118.920 118.920 119.700 -0.780 RESID 292 (D): HA 4.290 4.290 4.420 -0.130 RESID 292 (D): C 178.560 178.560 178.852 -0.292 RESID 292 (D): CA 57.720 57.720 57.881 -0.161 RESID 292 (D): CB 40.090 40.090 40.242 -0.152 RESID 292 (D): H 8.240 8.240 8.134 0.106 RESID 293 (K): N 118.360 118.360 119.566 -1.206 RESID 293 (K): HA 4.080 4.080 4.108 -0.028 RESID 293 (K): C 179.610 179.610 178.852 0.758 RESID 293 (K): CA 59.330 59.330 58.696 0.634 RESID 293 (K): CB 32.270 32.270 32.262 0.008 RESID 293 (K): H 7.510 7.510 7.635 -0.125 RESID 294 (I): N 122.110 122.110 119.634 2.476 RESID 294 (I): HA 3.610 3.610 3.742 -0.132 RESID 294 (I): C 179.460 179.460 178.659 0.801 RESID 294 (I): CA 65.020 65.020 65.262 -0.242 RESID 294 (I): CB 38.150 38.150 37.671 0.479 RESID 294 (I): H 7.830 7.830 8.050 -0.220 RESID 295 (A): N 123.760 123.760 122.686 1.074 RESID 295 (A): HA 3.850 3.850 4.118 -0.268 RESID 295 (A): C 178.980 178.980 178.983 -0.003 RESID 295 (A): CA 54.770 54.770 54.911 -0.141 RESID 295 (A): CB 17.810 17.810 18.354 -0.544 RESID 295 (A): H 8.850 8.850 8.143 0.707 RESID 296 (E): N 115.640 115.640 116.231 -0.591 RESID 296 (E): HA 4.260 4.260 4.333 -0.073 RESID 296 (E): C 176.660 176.660 176.750 -0.090 RESID 296 (E): CA 56.290 56.290 55.818 0.472 RESID 296 (E): CB 29.830 29.830 29.744 0.086 RESID 296 (E): H 7.480 7.480 7.746 -0.266 RESID 297 (G): N 106.840 106.840 108.541 -1.701 RESID 297 (G): C 173.990 173.990 174.439 -0.449 RESID 297 (G): CA 45.090 45.090 45.539 -0.449 RESID 297 (G): H 7.830 7.830 7.948 -0.118 RESID 298 (N): N 119.860 119.860 118.741 1.119 RESID 298 (N): HA 4.890 4.890 4.841 0.049 RESID 298 (N): C 174.460 174.460 175.368 -0.908 RESID 298 (N): CA 51.670 51.670 51.342 0.328 RESID 298 (N): CB 36.830 36.830 38.117 -1.287 RESID 298 (N): H 8.190 8.190 8.089 0.101 RESID 299 (L): N 120.360 120.360 125.938 -5.578 RESID 299 (L): HA 4.120 4.120 4.361 -0.241 RESID 299 (L): C 176.110 176.110 176.908 -0.798 RESID 299 (L): CA 55.140 55.140 55.418 -0.278 RESID 299 (L): CB 41.060 41.060 41.410 -0.350 RESID 299 (L): H 7.960 7.960 8.498 -0.538 RESID 300 (E): N 115.540 115.540 119.801 -4.261 RESID 300 (E): HA 4.220 4.220 4.229 -0.009 RESID 300 (E): C 176.020 176.020 176.476 -0.456 RESID 300 (E): CA 55.320 55.320 56.545 -1.225 RESID 300 (E): CB 29.410 29.410 30.114 -0.704 RESID 300 (E): H 7.820 7.820 8.270 -0.450 RESID 301 (A): N 123.500 123.500 123.669 -0.169 RESID 301 (A): HA 3.960 3.960 4.214 -0.254 RESID 301 (A): C 175.350 175.350 176.879 -1.529 RESID 301 (A): CA 52.540 52.540 52.365 0.175 RESID 301 (A): CB 18.860 18.860 19.541 -0.681 RESID 301 (A): H 6.790 6.790 7.715 -0.925 RESID 302 (E): N 120.330 120.330 122.119 -1.789 RESID 302 (E): HA 4.150 4.150 4.411 -0.261 RESID 302 (E): C 176.420 176.420 175.841 0.579 RESID 302 (E): CA 55.560 55.560 55.382 0.178 RESID 302 (E): CB 30.330 30.330 30.869 -0.539 RESID 302 (E): H 7.930 7.930 8.284 -0.354 RESID 303 (V): N 128.340 128.340 121.536 6.804 RESID 303 (V): HA 4.270 4.270 4.257 0.013 RESID 303 (V): CA 60.370 60.370 59.406 0.964 RESID 303 (V): CB 32.210 32.210 31.746 0.464 RESID 303 (V): H 8.800 8.800 8.311 0.489 RESID 304 (P): HA 4.480 4.480 4.498 -0.018 RESID 304 (P): CA 62.680 62.680 62.262 0.418 RESID 304 (P): CB 32.190 32.190 32.967 -0.777 RESID 305 (H): N 103.700 103.700 113.599 -9.899 RESID 305 (H): HA 4.240 4.240 4.222 0.018 RESID 305 (H): C 174.430 174.430 176.894 -2.464 RESID 305 (H): CA 58.230 58.230 57.537 0.693 RESID 305 (H): CB 27.640 27.640 27.296 0.344 RESID 305 (H): H 7.740 7.740 8.405 -0.665 RESID 306 (Q): N 114.530 114.530 117.991 -3.461 RESID 306 (Q): HA 4.070 4.070 3.969 0.101 RESID 306 (Q): CA 58.460 58.460 59.053 -0.593 RESID 306 (Q): CB 30.590 30.590 28.764 1.826 RESID 306 (Q): H 8.000 8.000 8.219 -0.219 RESID 307 (N): N 113.090 113.090 114.042 -0.952 RESID 307 (N): HA 4.690 4.690 4.723 -0.033 RESID 307 (N): C 175.530 175.530 175.067 0.463 RESID 307 (N): CA 52.730 52.730 52.966 -0.236 RESID 307 (N): CB 37.630 37.630 38.084 -0.454 RESID 307 (N): H 8.330 8.330 8.197 0.133 RESID 308 (R): N 119.530 119.530 121.056 -1.526 RESID 308 (R): HA 4.540 4.540 4.339 0.201 RESID 308 (R): CA 56.810 56.810 56.609 0.201 RESID 308 (R): CB 33.160 33.160 31.172 1.988 RESID 308 (R): H 7.140 7.140 7.696 -0.556 RESID 309 (A): HA 4.560 4.560 4.279 0.281 RESID 309 (A): C 176.610 176.610 177.141 -0.531 RESID 309 (A): CA 51.270 51.270 52.469 -1.200 RESID 309 (A): CB 18.860 18.860 19.188 -0.328 RESID 310 (D): N 117.610 117.610 118.949 -1.339 RESID 310 (D): HA 4.700 4.700 4.648 0.052 RESID 310 (D): C 176.680 176.680 177.059 -0.379 RESID 310 (D): CA 52.190 52.190 52.895 -0.705 RESID 310 (D): CB 41.620 41.620 40.669 0.951 RESID 310 (D): H 7.420 7.420 7.718 -0.298 RESID 311 (E): N 119.000 119.000 117.480 1.520 RESID 311 (E): HA 4.120 4.120 4.054 0.066 RESID 311 (E): C 177.840 177.840 178.627 -0.787 RESID 311 (E): H 9.640 9.640 8.722 0.918 RESID 312 (I): N 119.390 119.390 119.717 -0.327 RESID 312 (I): HA 3.570 3.570 3.740 -0.170 RESID 312 (I): C 177.330 177.330 177.821 -0.491 RESID 312 (I): CA 63.630 63.630 64.438 -0.808 RESID 312 (I): CB 35.890 35.890 37.550 -1.660 RESID 312 (I): H 7.400 7.400 7.430 -0.030 RESID 313 (G): N 107.930 107.930 108.585 -0.655 RESID 313 (G): C 176.100 176.100 175.899 0.201 RESID 313 (G): CA 47.020 47.020 47.297 -0.277 RESID 313 (G): H 7.480 7.480 7.921 -0.441 RESID 314 (I): N 121.610 121.610 122.538 -0.928 RESID 314 (I): HA 3.630 3.630 3.683 -0.053 RESID 314 (I): C 187.930 187.930 177.618 10.312 RESID 314 (I): CA 65.020 65.020 65.066 -0.046 RESID 314 (I): CB 37.570 37.570 37.982 -0.412 RESID 314 (I): H 7.570 7.570 7.582 -0.012 RESID 315 (L): N 121.650 121.650 120.902 0.748 RESID 315 (L): HA 4.170 4.170 3.961 0.209 RESID 315 (L): C 178.460 178.460 178.328 0.132 RESID 315 (L): CA 57.790 57.790 57.990 -0.200 RESID 315 (L): CB 41.540 41.540 41.514 0.026 RESID 315 (L): H 7.580 7.580 7.863 -0.283 RESID 316 (A): N 122.590 122.590 121.149 1.441 RESID 316 (A): HA 3.810 3.810 3.894 -0.084 RESID 316 (A): C 179.600 179.600 179.621 -0.021 RESID 316 (A): CA 55.880 55.880 55.317 0.563 RESID 316 (A): CB 19.650 19.650 18.182 1.468 RESID 316 (A): H 8.790 8.790 8.083 0.707 RESID 317 (K): N 116.630 116.630 118.759 -2.129 RESID 317 (K): HA 3.930 3.930 3.927 0.003 RESID 317 (K): C 179.780 179.780 179.205 0.575 RESID 317 (K): CA 60.540 60.540 59.516 1.024 RESID 317 (K): CB 32.670 32.670 32.167 0.503 RESID 317 (K): H 8.500 8.500 8.006 0.494 RESID 318 (S): N 118.440 118.440 116.034 2.406 RESID 318 (S): HA 4.400 4.400 4.199 0.201 RESID 318 (S): C 176.730 176.730 176.685 0.045 RESID 318 (S): CA 62.450 62.450 62.104 0.346 RESID 318 (S): CB 62.980 62.980 62.852 0.128 RESID 318 (S): H 8.070 8.070 7.731 0.339 RESID 319 (I): N 125.300 125.300 121.722 3.578 RESID 319 (I): HA 3.570 3.570 3.539 0.031 RESID 319 (I): C 177.190 177.190 177.528 -0.338 RESID 319 (I): CA 65.220 65.220 65.412 -0.192 RESID 319 (I): CB 37.120 37.120 37.606 -0.486 RESID 319 (I): H 8.250 8.250 7.613 0.637 RESID 320 (E): N 122.800 122.800 120.304 2.496 RESID 320 (E): HA 4.570 4.570 3.901 0.669 RESID 320 (E): C 177.880 177.880 178.673 -0.793 RESID 320 (E): CA 58.270 58.270 59.311 -1.041 RESID 320 (E): CB 27.940 27.940 29.120 -1.180 RESID 320 (E): H 8.090 8.090 8.079 0.011 RESID 321 (R): N 119.530 119.530 119.325 0.205 RESID 321 (R): HA 3.960 3.960 4.028 -0.068 RESID 321 (R): C 178.090 178.090 178.960 -0.870 RESID 321 (R): CA 60.230 60.230 59.274 0.956 RESID 321 (R): CB 30.060 30.060 30.109 -0.049 RESID 321 (R): H 7.980 7.980 7.840 0.140 RESID 322 (L): N 121.220 121.220 121.423 -0.203 RESID 322 (L): HA 4.220 4.220 4.069 0.151 RESID 322 (L): C 177.870 177.870 178.428 -0.558 RESID 322 (L): CA 58.130 58.130 57.818 0.312 RESID 322 (L): CB 40.970 40.970 41.859 -0.889 RESID 322 (L): H 7.910 7.910 7.989 -0.079 RESID 323 (R): N 122.150 122.150 118.701 3.449 RESID 323 (R): HA 3.650 3.650 3.846 -0.196 RESID 323 (R): C 177.910 177.910 178.417 -0.507 RESID 323 (R): CA 60.830 60.830 59.945 0.885 RESID 323 (R): CB 30.530 30.530 30.215 0.315 RESID 323 (R): H 9.060 9.060 8.141 0.919 RESID 324 (R): N 115.770 115.770 118.809 -3.039 RESID 324 (R): HA 3.890 3.890 4.037 -0.147 RESID 324 (R): C 179.520 179.520 178.416 1.104 RESID 324 (R): CA 60.070 60.070 58.882 1.188 RESID 324 (R): CB 30.240 30.240 29.944 0.296 RESID 324 (R): H 8.420 8.420 8.114 0.306 RESID 325 (S): N 117.170 117.170 115.720 1.450 RESID 325 (S): HA 4.370 4.370 4.210 0.160 RESID 325 (S): C 176.900 176.900 176.700 0.200 RESID 325 (S): CA 61.770 61.770 61.694 0.076 RESID 325 (S): CB 63.050 63.050 62.919 0.131 RESID 325 (S): H 8.070 8.070 7.919 0.151 RESID 326 (L): N 122.110 122.110 123.176 -1.066 RESID 326 (L): HA 4.170 4.170 3.963 0.207 RESID 326 (L): C 180.130 180.130 178.697 1.433 RESID 326 (L): CA 57.810 57.810 57.895 -0.085 RESID 326 (L): CB 41.810 41.810 41.664 0.146 RESID 326 (L): H 8.830 8.830 7.864 0.966 RESID 327 (K): N 121.730 121.730 119.178 2.552 RESID 327 (K): HA 4.000 4.000 3.846 0.154 RESID 327 (K): C 177.690 177.690 178.665 -0.975 RESID 327 (K): CA 59.350 59.350 59.650 -0.300 RESID 327 (K): CB 32.020 32.020 32.119 -0.099 RESID 327 (K): H 8.430 8.430 7.710 0.720 RESID 328 (Q): N 119.590 119.590 119.358 0.232 RESID 328 (Q): HA 4.080 4.080 4.042 0.038 RESID 328 (Q): C 177.960 177.960 178.431 -0.471 RESID 328 (Q): CA 58.810 58.810 58.838 -0.028 RESID 328 (Q): CB 28.350 28.350 28.677 -0.327 RESID 328 (Q): H 7.960 7.960 7.829 0.131 RESID 329 (L): N 119.180 119.180 120.857 -1.677 RESID 329 (L): HA 4.150 4.150 4.153 -0.003 RESID 329 (L): C 179.580 179.580 178.397 1.183 RESID 329 (L): CA 58.080 58.080 57.537 0.543 RESID 329 (L): CB 42.230 42.230 41.600 0.630 RESID 329 (L): H 8.100 8.100 7.944 0.156 RESID 330 (A): N 122.110 122.110 121.726 0.384 RESID 330 (A): HA 4.120 4.120 3.927 0.193 RESID 330 (A): C 180.530 180.530 179.533 0.997 RESID 330 (A): CA 55.170 55.170 55.494 -0.324 RESID 330 (A): CB 17.850 17.850 17.968 -0.118 RESID 330 (A): H 7.850 7.850 8.006 -0.156 RESID 331 (D): N 121.540 121.540 118.814 2.726 RESID 331 (D): HA 4.500 4.500 4.354 0.146 RESID 331 (D): C 179.080 179.080 178.416 0.664 RESID 331 (D): CA 57.480 57.480 57.423 0.057 RESID 331 (D): CB 40.040 40.040 40.190 -0.150 RESID 331 (D): H 8.460 8.460 7.900 0.560 RESID 332 (D): N 121.800 121.800 120.264 1.536 RESID 332 (D): HA 4.440 4.440 4.387 0.053 RESID 332 (D): C 179.100 179.100 178.588 0.512 RESID 332 (D): CA 57.550 57.550 57.307 0.243 RESID 332 (D): CB 40.210 40.210 40.499 -0.289 RESID 332 (D): H 8.760 8.760 8.057 0.703 RESID 333 (R): N 121.330 121.330 120.193 1.137 RESID 333 (R): HA 4.080 4.080 4.056 0.024 RESID 333 (R): C 178.180 178.180 178.639 -0.459 RESID 333 (R): CA 60.140 60.140 59.518 0.622 RESID 333 (R): CB 30.180 30.180 30.335 -0.155 RESID 333 (R): H 8.230 8.230 8.074 0.156 RESID 334 (T): N 116.080 116.080 116.419 -0.339 RESID 334 (T): HA 3.950 3.950 4.109 -0.159 RESID 334 (T): C 176.690 176.690 176.747 -0.057 RESID 334 (T): CA 66.830 66.830 66.714 0.116 RESID 334 (T): CB 68.670 68.670 68.441 0.229 RESID 334 (T): H 8.070 8.070 7.849 0.221 RESID 335 (L): N 122.820 122.820 121.631 1.189 RESID 335 (L): HA 4.140 4.140 4.017 0.123 RESID 335 (L): C 180.040 180.040 178.907 1.133 RESID 335 (L): CA 57.860 57.860 57.758 0.102 RESID 335 (L): CB 41.890 41.890 41.526 0.364 RESID 335 (L): H 7.780 7.780 7.826 -0.046 RESID 336 (L): N 122.200 122.200 120.340 1.860 RESID 336 (L): HA 4.110 4.110 3.989 0.121 RESID 336 (L): C 179.360 179.360 178.643 0.717 RESID 336 (L): CA 58.030 58.030 58.007 0.023 RESID 336 (L): CB 42.040 42.040 41.847 0.193 RESID 336 (L): H 8.200 8.200 7.947 0.253 RESID 337 (M): N 117.140 117.140 118.006 -0.866 RESID 337 (M): HA 4.160 4.160 4.071 0.089 RESID 337 (M): C 177.000 177.000 178.247 -1.247 RESID 337 (M): CA 58.020 58.020 59.677 -1.657 RESID 337 (M): CB 31.960 31.960 32.422 -0.462 RESID 337 (M): H 8.340 8.340 7.991 0.349 RESID 338 (A): N 122.850 122.850 121.485 1.365 RESID 338 (A): HA 4.130 4.130 4.210 -0.080 RESID 338 (A): C 180.420 180.420 179.804 0.616 RESID 338 (A): CA 55.050 55.050 55.065 -0.015 RESID 338 (A): CB 18.030 18.030 18.315 -0.285 RESID 338 (A): H 8.030 8.030 7.896 0.134 RESID 339 (G): N 107.140 107.140 107.142 -0.002 RESID 339 (G): C 175.240 175.240 176.286 -1.046 RESID 339 (G): CA 47.190 47.190 47.221 -0.031 RESID 339 (G): H 8.010 8.010 7.971 0.039 RESID 340 (V): N 121.560 121.560 122.788 -1.228 RESID 340 (V): HA 3.810 3.810 3.741 0.069 RESID 340 (V): C 176.960 176.960 178.145 -1.185 RESID 340 (V): CA 65.770 65.770 66.178 -0.408 RESID 340 (V): CB 31.920 31.920 31.340 0.580 RESID 340 (V): H 8.070 8.070 7.921 0.149 RESID 341 (S): N 112.890 112.890 115.475 -2.585 RESID 341 (S): HA 3.980 3.980 4.055 -0.075 RESID 341 (S): C 175.860 175.860 176.760 -0.900 RESID 341 (S): CA 61.430 61.430 61.583 -0.153 RESID 341 (S): CB 63.090 63.090 63.017 0.073 RESID 341 (S): H 7.840 7.840 8.233 -0.393 RESID 342 (H): N 119.110 119.110 122.133 -3.023 RESID 342 (H): HA 3.930 3.930 4.286 -0.356 RESID 342 (H): C 177.780 177.780 177.190 0.590 RESID 342 (H): CA 59.360 59.360 60.183 -0.823 RESID 342 (H): CB 29.980 29.980 30.151 -0.171 RESID 342 (H): H 7.700 7.700 7.865 -0.165 RESID 343 (D): N 120.910 120.910 119.213 1.697 RESID 343 (D): HA 4.460 4.460 4.468 -0.008 RESID 343 (D): C 178.470 178.470 179.108 -0.638 RESID 343 (D): CA 57.280 57.280 57.236 0.044 RESID 343 (D): CB 39.910 39.910 40.609 -0.699 RESID 343 (D): H 8.740 8.740 8.037 0.703 RESID 344 (L): N 118.330 118.330 119.605 -1.275 RESID 344 (L): HA 4.210 4.210 4.149 0.061 RESID 344 (L): C 177.010 177.010 178.253 -1.243 RESID 344 (L): CA 56.900 56.900 56.732 0.168 RESID 344 (L): CB 43.220 43.220 41.784 1.436 RESID 344 (L): H 8.280 8.280 8.044 0.236 RESID 345 (R): N 114.530 114.530 118.859 -4.329 RESID 345 (R): HA 3.940 3.940 3.982 -0.042 RESID 345 (R): C 178.840 178.840 177.828 1.012 RESID 345 (R): CA 59.550 59.550 59.018 0.532 RESID 345 (R): CB 30.240 30.240 29.362 0.878 RESID 345 (R): H 7.470 7.470 7.846 -0.376 RESID 346 (T): N 115.740 115.740 115.781 -0.041 RESID 346 (T): HA 4.380 4.380 4.146 0.234 RESID 346 (T): CA 66.650 66.650 68.540 -1.890 RESID 346 (T): CB 69.090 69.090 66.253 2.837 RESID 346 (T): H 7.590 7.590 7.603 -0.013 RESID 347 (P): HA 3.960 3.960 4.252 -0.292 RESID 347 (P): CA 59.580 59.580 65.893 -6.313 RESID 347 (P): CB 31.380 31.380 31.221 0.159 RESID 348 (L): N 114.940 114.940 118.554 -3.614 RESID 348 (L): HA 3.950 3.950 3.922 0.028 RESID 348 (L): C 179.120 179.120 179.244 -0.124 RESID 348 (L): CA 58.450 58.450 58.120 0.330 RESID 348 (L): CB 41.360 41.360 41.530 -0.170 RESID 348 (L): H 6.890 6.890 7.517 -0.627 RESID 349 (T): N 116.280 116.280 115.176 1.104 RESID 349 (T): HA 3.930 3.930 3.916 0.014 RESID 349 (T): C 176.100 176.100 176.686 -0.586 RESID 349 (T): CA 66.760 66.760 67.192 -0.432 RESID 349 (T): CB 68.770 68.770 68.383 0.387 RESID 349 (T): H 8.150 8.150 7.877 0.273 RESID 350 (R): N 121.320 121.320 121.610 -0.290 RESID 350 (R): C 180.130 180.130 178.695 1.435 RESID 350 (R): CA 61.030 61.030 59.771 1.259 RESID 350 (R): CB 30.930 30.930 30.058 0.872 RESID 350 (R): H 7.550 7.550 7.700 -0.150 RESID 351 (I): N 122.390 122.390 119.416 2.974 RESID 351 (I): HA 3.720 3.720 3.659 0.061 RESID 351 (I): C 177.070 177.070 177.761 -0.691 RESID 351 (I): CA 65.960 65.960 65.007 0.953 RESID 351 (I): CB 37.600 37.600 37.432 0.168 RESID 351 (I): H 8.090 8.090 7.907 0.183 RESID 352 (R): N 120.450 120.450 121.087 -0.637 RESID 352 (R): CA 59.340 59.340 59.761 -0.422 RESID 352 (R): H 7.760 7.760 7.598 0.162 RESID 354 (A): HA 4.140 4.140 4.042 0.098 RESID 354 (A): C 180.620 180.620 179.778 0.842 RESID 354 (A): CA 55.150 55.150 54.727 0.423 RESID 354 (A): CB 17.860 17.860 18.832 -0.972 RESID 355 (T): N 107.520 107.520 113.353 -5.833 RESID 355 (T): HA 4.040 4.040 3.940 0.100 RESID 355 (T): C 177.250 177.250 177.145 0.105 RESID 355 (T): CA 65.160 65.160 65.475 -0.315 RESID 355 (T): CB 68.960 68.960 68.629 0.331 RESID 355 (T): H 7.970 7.970 7.961 0.009 RESID 356 (E): N 120.490 120.490 121.350 -0.860 RESID 356 (E): HA 4.090 4.090 4.087 0.003 RESID 356 (E): C 177.280 177.280 177.972 -0.692 RESID 356 (E): CA 58.020 58.020 58.568 -0.548 RESID 356 (E): CB 36.360 36.360 29.325 7.035 RESID 356 (E): H 7.390 7.390 7.800 -0.410 RESID 357 (M): N 115.660 115.660 116.092 -0.432 RESID 357 (M): CA 55.030 55.030 55.239 -0.209 RESID 357 (M): CB 32.660 32.660 33.468 -0.808 RESID 357 (M): H 7.500 7.500 7.509 -0.009 RESID 358 (M): N 119.470 119.470 119.015 0.455 RESID 358 (M): HA 3.970 3.970 4.389 -0.419 RESID 358 (M): CA 57.260 57.260 55.700 1.560 RESID 358 (M): CB 33.940 33.940 33.311 0.629 RESID 358 (M): H 7.010 7.010 7.441 -0.431 RESID 362 (D): N 118.710 118.710 118.375 0.335 RESID 362 (D): HA 5.100 5.100 4.490 0.610 RESID 362 (D): C 176.740 176.740 176.340 0.400 RESID 362 (D): CA 53.680 53.680 52.906 0.774 RESID 362 (D): CB 40.930 40.930 41.152 -0.222 RESID 362 (D): H 7.620 7.620 7.440 0.180 RESID 363 (G): N 110.380 110.380 108.916 1.464 RESID 363 (G): CA 47.880 47.880 47.596 0.284 RESID 363 (G): H 7.930 7.930 8.108 -0.178 RESID 364 (Y): HA 4.690 4.690 4.276 0.414 RESID 364 (Y): C 177.610 177.610 177.189 0.421 RESID 364 (Y): CA 58.360 58.360 59.155 -0.795 RESID 364 (Y): CB 41.800 41.800 37.234 4.566 RESID 365 (L): N 123.910 123.910 121.150 2.760 RESID 365 (L): HA 3.920 3.920 3.910 0.010 RESID 365 (L): C 178.180 178.180 178.861 -0.681 RESID 365 (L): CA 56.730 56.730 57.109 -0.379 RESID 365 (L): CB 41.930 41.930 41.474 0.457 RESID 365 (L): H 7.090 7.090 7.112 -0.022 RESID 366 (A): N 122.990 122.990 121.737 1.253 RESID 366 (A): HA 3.840 3.840 3.948 -0.108 RESID 366 (A): C 179.610 179.610 179.736 -0.126 RESID 366 (A): CA 55.240 55.240 54.940 0.300 RESID 366 (A): CB 18.420 18.420 18.256 0.164 RESID 366 (A): H 7.880 7.880 7.593 0.287 RESID 367 (E): N 116.920 116.920 118.596 -1.676 RESID 367 (E): HA 4.010 4.010 3.871 0.139 RESID 367 (E): CA 59.420 59.420 59.621 -0.201 RESID 367 (E): CB 29.620 29.620 29.614 0.006 RESID 367 (E): H 8.110 8.110 8.229 -0.119 RESID 368 (S): N 115.550 115.550 116.472 -0.922 RESID 368 (S): HA 4.010 4.010 4.188 -0.178 RESID 368 (S): C 176.360 176.360 176.731 -0.371 RESID 368 (S): CA 61.780 61.780 62.138 -0.358 RESID 368 (S): CB 63.080 63.080 63.105 -0.025 RESID 368 (S): H 7.530 7.530 7.845 -0.315 RESID 369 (I): N 121.690 121.690 122.577 -0.887 RESID 369 (I): HA 3.820 3.820 3.919 -0.099 RESID 369 (I): CA 65.470 65.470 64.919 0.551 RESID 369 (I): CB 38.110 38.110 37.563 0.547 RESID 369 (I): H 8.380 8.380 7.826 0.554 RESID 370 (N): N 117.610 117.610 118.417 -0.807 RESID 370 (N): HA 4.320 4.320 4.379 -0.059 RESID 370 (N): CA 57.520 57.520 56.095 1.425 RESID 370 (N): CB 38.570 38.570 37.794 0.776 RESID 370 (N): H 8.240 8.240 8.168 0.072 RESID 371 (K): N 121.310 121.310 120.846 0.464 RESID 371 (K): H 7.930 7.930 7.893 0.037 RESID 372 (D): C 179.300 179.300 178.980 0.320 RESID 373 (I): N 122.910 122.910 120.255 2.655 RESID 373 (I): HA 3.630 3.630 3.612 0.018 RESID 373 (I): C 178.330 178.330 177.907 0.423 RESID 373 (I): CA 65.050 65.050 65.322 -0.272 RESID 373 (I): CB 37.010 37.010 37.742 -0.732 RESID 373 (I): H 8.690 8.690 7.910 0.780 RESID 374 (E): N 120.310 120.310 119.798 0.512 RESID 374 (E): HA 4.120 4.120 3.936 0.184 RESID 374 (E): C 179.740 179.740 179.266 0.474 RESID 374 (E): CA 59.570 59.570 59.939 -0.369 RESID 374 (E): CB 28.910 28.910 29.191 -0.281 RESID 374 (E): H 8.030 8.030 7.955 0.075 RESID 375 (E): N 121.960 121.960 119.998 1.962 RESID 375 (E): HA 4.140 4.140 4.060 0.080 RESID 375 (E): C 178.810 178.810 178.737 0.073 RESID 375 (E): CA 59.830 59.830 59.142 0.688 RESID 375 (E): CB 29.220 29.220 29.518 -0.298 RESID 375 (E): H 8.050 8.050 7.920 0.130 RESID 376 (C): N 117.240 117.240 118.431 -1.191 RESID 376 (C): HA 3.980 3.980 3.994 -0.014 RESID 376 (C): CA 64.720 64.720 63.913 0.807 RESID 376 (C): CB 27.120 27.120 27.904 -0.784 RESID 376 (C): H 8.140 8.140 8.045 0.095 RESID 377 (N): N 117.140 117.140 118.353 -1.213 RESID 377 (N): HA 4.200 4.200 4.451 -0.251 RESID 377 (N): C 179.750 179.750 177.198 2.552 RESID 377 (N): CA 56.570 56.570 56.007 0.563 RESID 377 (N): CB 38.420 38.420 38.234 0.186 RESID 377 (N): H 8.450 8.450 8.206 0.244 RESID 378 (A): N 122.800 122.800 122.790 0.010 RESID 378 (A): HA 4.130 4.130 4.102 0.028 RESID 378 (A): C 180.510 180.510 179.682 0.828 RESID 378 (A): CA 55.120 55.120 55.003 0.117 RESID 378 (A): CB 17.960 17.960 18.563 -0.603 RESID 378 (A): H 8.050 8.050 7.756 0.294 RESID 379 (I): N 120.320 120.320 119.534 0.786 RESID 379 (I): HA 3.810 3.810 3.700 0.110 RESID 379 (I): CA 64.560 64.560 65.644 -1.084 RESID 379 (I): CB 38.080 38.080 37.985 0.095 RESID 379 (I): H 7.990 7.990 7.685 0.305 RESID 381 (E): N 118.800 118.800 119.754 -0.954 RESID 381 (E): HA 3.970 3.970 3.933 0.037 RESID 381 (E): C 178.440 178.440 178.817 -0.377 RESID 381 (E): CA 59.260 59.260 59.738 -0.478 RESID 381 (E): CB 29.570 29.570 29.454 0.116 RESID 381 (E): H 8.080 8.080 8.125 -0.045 RESID 382 (Q): N 117.000 117.000 119.423 -2.423 RESID 382 (Q): HA 4.050 4.050 4.252 -0.202 RESID 382 (Q): C 177.550 177.550 178.401 -0.851 RESID 382 (Q): CA 58.090 58.090 58.763 -0.673 RESID 382 (Q): CB 31.560 31.560 28.668 2.893 RESID 382 (Q): H 7.690 7.690 8.195 -0.505 RESID 383 (F): N 118.670 118.670 120.841 -2.171 RESID 383 (F): HA 4.490 4.490 4.228 0.263 RESID 383 (F): C 176.570 176.570 177.452 -0.882 RESID 383 (F): CA 59.700 59.700 61.337 -1.637 RESID 383 (F): CB 39.310 39.310 39.088 0.222 RESID 383 (F): H 7.990 7.990 7.904 0.086 RESID 384 (I): N 117.450 117.450 119.712 -2.262 RESID 384 (I): HA 3.730 3.730 3.553 0.177 RESID 384 (I): C 177.450 177.450 178.018 -0.568 RESID 384 (I): CA 63.570 63.570 64.996 -1.426 RESID 384 (I): CB 37.630 37.630 37.643 -0.013 RESID 384 (I): H 7.900 7.900 7.839 0.061 RESID 385 (D): N 119.220 119.220 120.786 -1.566 RESID 385 (D): HA 4.450 4.450 4.374 0.076 RESID 385 (D): C 177.690 177.690 177.995 -0.305 RESID 385 (D): CA 56.370 56.370 57.408 -1.038 RESID 385 (D): CB 41.000 41.000 40.463 0.537 RESID 385 (D): H 7.730 7.730 7.955 -0.225 RESID 386 (Y): N 117.910 117.910 119.332 -1.422 RESID 386 (Y): HA 4.480 4.480 4.218 0.262 RESID 386 (Y): C 176.320 176.320 176.985 -0.665 RESID 386 (Y): CA 58.650 58.650 60.911 -2.261 RESID 386 (Y): CB 38.660 38.660 38.987 -0.327 RESID 386 (Y): H 7.730 7.730 7.732 -0.002 RESID 387 (L): N 120.380 120.380 117.019 3.361 RESID 387 (L): HA 4.210 4.210 4.039 0.171 RESID 387 (L): C 175.900 175.900 177.446 -1.546 RESID 387 (L): CA 55.240 55.240 55.980 -0.740 RESID 387 (L): CB 42.100 42.100 42.316 -0.216 RESID 387 (L): H 7.600 7.600 7.568 0.032 N HA C CA CB H RESID 283 (P): ----- -0.241 ----- 0.438 -0.190 ----- RESID 284 (I): -3.620 -0.227 ----- -0.208 -0.937 0.334 RESID 286 (E): ----- ----- 1.129 0.240 -0.180 ----- RESID 287 (L): 0.408 0.059 -0.781 0.136 -0.551 0.193 RESID 288 (S): 2.300 -0.167 -0.942 0.421 -0.055 0.267 RESID 289 (N): -1.268 -0.012 0.204 -0.297 0.026 0.442 RESID 290 (T): 0.076 -0.124 -0.452 0.662 -0.433 0.019 RESID 291 (F): 1.275 -0.137 -0.630 0.843 0.103 0.588 RESID 292 (D): -0.780 -0.130 -0.292 -0.161 -0.152 0.106 RESID 293 (K): -1.206 -0.028 0.758 0.634 0.008 -0.125 RESID 294 (I): 2.476 -0.132 0.801 -0.242 0.479 -0.220 RESID 295 (A): 1.074 -0.268 -0.003 -0.141 -0.544 0.707 RESID 296 (E): -0.591 -0.073 -0.090 0.472 0.086 -0.266 RESID 297 (G): -1.701 ----- -0.449 -0.449 ----- -0.118 RESID 298 (N): 1.119 0.049 -0.908 0.328 -1.287 0.101 RESID 299 (L): -5.578 -0.241 -0.798 -0.278 -0.350 -0.538 RESID 300 (E): -4.261 -0.009 -0.456 -1.225 -0.704 -0.450 RESID 301 (A): -0.169 -0.254 -1.529 0.175 -0.681 -0.925 RESID 302 (E): -1.789 -0.261 0.579 0.178 -0.539 -0.354 RESID 303 (V): 6.804 0.013 ----- 0.964 0.464 0.489 RESID 304 (P): ----- -0.018 ----- 0.418 -0.777 ----- RESID 305 (H): -9.899 0.018 -2.464 0.693 0.344 -0.665 RESID 306 (Q): -3.461 0.101 ----- -0.593 1.826 -0.219 RESID 307 (N): -0.952 -0.033 0.463 -0.236 -0.454 0.133 RESID 308 (R): -1.526 0.201 ----- 0.201 1.988 -0.556 RESID 309 (A): ----- 0.281 -0.531 -1.200 -0.328 ----- RESID 310 (D): -1.339 0.052 -0.379 -0.705 0.951 -0.298 RESID 311 (E): 1.520 0.066 -0.787 ----- ----- 0.918 RESID 312 (I): -0.327 -0.170 -0.491 -0.808 -1.660 -0.030 RESID 313 (G): -0.655 ----- 0.201 -0.277 ----- -0.441 RESID 314 (I): -0.928 -0.053 10.312 -0.046 -0.412 -0.012 RESID 315 (L): 0.748 0.209 0.132 -0.200 0.026 -0.283 RESID 316 (A): 1.441 -0.084 -0.021 0.563 1.468 0.707 RESID 317 (K): -2.129 0.003 0.575 1.024 0.503 0.494 RESID 318 (S): 2.406 0.201 0.045 0.346 0.128 0.339 RESID 319 (I): 3.578 0.031 -0.338 -0.192 -0.486 0.637 RESID 320 (E): 2.496 0.669 -0.793 -1.041 -1.180 0.011 RESID 321 (R): 0.205 -0.068 -0.870 0.956 -0.049 0.140 RESID 322 (L): -0.203 0.151 -0.558 0.312 -0.889 -0.079 RESID 323 (R): 3.449 -0.196 -0.507 0.885 0.315 0.919 RESID 324 (R): -3.039 -0.147 1.104 1.188 0.296 0.306 RESID 325 (S): 1.450 0.160 0.200 0.076 0.131 0.151 RESID 326 (L): -1.066 0.207 1.433 -0.085 0.146 0.966 RESID 327 (K): 2.552 0.154 -0.975 -0.300 -0.099 0.720 RESID 328 (Q): 0.232 0.038 -0.471 -0.028 -0.327 0.131 RESID 329 (L): -1.677 -0.003 1.183 0.543 0.630 0.156 RESID 330 (A): 0.384 0.193 0.997 -0.324 -0.118 -0.156 RESID 331 (D): 2.726 0.146 0.664 0.057 -0.150 0.560 RESID 332 (D): 1.536 0.053 0.512 0.243 -0.289 0.703 RESID 333 (R): 1.137 0.024 -0.459 0.622 -0.155 0.156 RESID 334 (T): -0.339 -0.159 -0.057 0.116 0.229 0.221 RESID 335 (L): 1.189 0.123 1.133 0.102 0.364 -0.046 RESID 336 (L): 1.860 0.121 0.717 0.023 0.193 0.253 RESID 337 (M): -0.866 0.089 -1.247 -1.657 -0.462 0.349 RESID 338 (A): 1.365 -0.080 0.616 -0.015 -0.285 0.134 RESID 339 (G): -0.002 ----- -1.046 -0.031 ----- 0.039 RESID 340 (V): -1.228 0.069 -1.185 -0.408 0.580 0.149 RESID 341 (S): -2.585 -0.075 -0.900 -0.153 0.073 -0.393 RESID 342 (H): -3.023 -0.356 0.590 -0.823 -0.171 -0.165 RESID 343 (D): 1.697 -0.008 -0.638 0.044 -0.699 0.703 RESID 344 (L): -1.275 0.061 -1.243 0.168 1.436 0.236 RESID 345 (R): -4.329 -0.042 1.012 0.532 0.878 -0.376 RESID 346 (T): -0.041 0.234 ----- -1.890 2.837 -0.013 RESID 347 (P): ----- -0.292 ----- -6.313 0.159 ----- RESID 348 (L): -3.614 0.028 -0.124 0.330 -0.170 -0.627 RESID 349 (T): 1.104 0.014 -0.586 -0.432 0.387 0.273 RESID 350 (R): -0.290 ----- 1.435 1.259 0.872 -0.150 RESID 351 (I): 2.974 0.061 -0.691 0.953 0.168 0.183 RESID 352 (R): -0.637 ----- ----- -0.422 ----- 0.162 RESID 354 (A): ----- 0.098 0.842 0.423 -0.972 ----- RESID 355 (T): -5.833 0.100 0.105 -0.315 0.331 0.009 RESID 356 (E): -0.860 0.003 -0.692 -0.548 7.035 -0.410 RESID 357 (M): -0.432 ----- ----- -0.209 -0.808 -0.009 RESID 358 (M): 0.455 -0.419 ----- 1.560 0.629 -0.431 RESID 362 (D): 0.335 0.610 0.400 0.774 -0.222 0.180 RESID 363 (G): 1.464 ----- ----- 0.284 ----- -0.178 RESID 364 (Y): ----- 0.414 0.421 -0.795 4.566 ----- RESID 365 (L): 2.760 0.010 -0.681 -0.379 0.457 -0.022 RESID 366 (A): 1.253 -0.108 -0.126 0.300 0.164 0.287 RESID 367 (E): -1.676 0.139 ----- -0.201 0.006 -0.119 RESID 368 (S): -0.922 -0.178 -0.371 -0.358 -0.025 -0.315 RESID 369 (I): -0.887 -0.099 ----- 0.551 0.547 0.554 RESID 370 (N): -0.807 -0.059 ----- 1.425 0.776 0.072 RESID 371 (K): 0.464 ----- ----- ----- ----- 0.037 RESID 372 (D): ----- ----- 0.320 ----- ----- ----- RESID 373 (I): 2.655 0.018 0.423 -0.272 -0.732 0.780 RESID 374 (E): 0.512 0.184 0.474 -0.369 -0.281 0.075 RESID 375 (E): 1.962 0.080 0.073 0.688 -0.298 0.130 RESID 376 (C): -1.191 -0.014 ----- 0.807 -0.784 0.095 RESID 377 (N): -1.213 -0.251 2.552 0.563 0.186 0.244 RESID 378 (A): 0.010 0.028 0.828 0.117 -0.603 0.294 RESID 379 (I): 0.786 0.110 ----- -1.084 0.095 0.305 RESID 381 (E): -0.954 0.037 -0.377 -0.478 0.116 -0.045 RESID 382 (Q): -2.423 -0.202 -0.851 -0.673 2.893 -0.505 RESID 383 (F): -2.171 0.263 -0.882 -1.637 0.222 0.086 RESID 384 (I): -2.262 0.177 -0.568 -1.426 -0.013 0.061 RESID 385 (D): -1.566 0.076 -0.305 -1.038 0.537 -0.225 RESID 386 (Y): -1.422 0.262 -0.665 -2.261 -0.327 -0.002 RESID 387 (L): 3.361 0.171 -1.546 -0.740 -0.216 0.032 DATA CS_STAT_INFO N RMS: 2.346 ppm Count: 91 Average Difference: 0.257 +/- 2.345 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 98 Average Difference: -0.046 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.412 ppm Count: 81 Average Difference: -0.018 +/- 1.420 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 97 Average Difference: 0.113 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 92 Average Difference: -0.175 +/- 1.139 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 91 Average Difference: -0.083 +/- 0.380 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.114 0.256 RESID 281 (T): CA 62.690 62.690 64.990 -2.300 RESID 281 (T): CB 69.730 69.730 68.558 1.172 RESID 283 (P): HA 4.170 4.170 4.391 -0.221 RESID 283 (P): CA 66.080 66.080 65.646 0.434 RESID 283 (P): CB 30.910 30.910 31.190 -0.280 RESID 284 (I): N 115.300 115.300 119.001 -3.701 RESID 284 (I): HA 3.570 3.570 3.715 -0.145 RESID 284 (I): CA 64.830 64.830 65.170 -0.340 RESID 284 (I): CB 36.880 36.880 37.801 -0.921 RESID 284 (I): H 7.600 7.600 7.227 0.373 RESID 286 (E): C 180.810 180.810 179.432 1.378 RESID 286 (E): CA 59.930 59.930 59.742 0.188 RESID 286 (E): CB 29.550 29.550 29.748 -0.199 RESID 287 (L): N 120.740 120.740 119.890 0.850 RESID 287 (L): HA 4.110 4.110 4.073 0.037 RESID 287 (L): C 178.410 178.410 179.317 -0.907 RESID 287 (L): CA 58.100 58.100 57.903 0.197 RESID 287 (L): CB 41.370 41.370 41.944 -0.575 RESID 287 (L): H 8.520 8.520 8.406 0.114 RESID 288 (S): N 118.110 118.110 114.796 3.314 RESID 288 (S): HA 4.100 4.100 4.297 -0.197 RESID 288 (S): C 175.880 175.880 176.805 -0.925 RESID 288 (S): CA 62.700 62.700 62.232 0.468 RESID 288 (S): CB 62.860 62.860 63.133 -0.273 RESID 288 (S): H 8.510 8.510 8.315 0.195 RESID 289 (N): N 119.190 119.190 119.976 -0.786 RESID 289 (N): HA 4.550 4.550 4.720 -0.170 RESID 289 (N): C 177.970 177.970 177.966 0.004 RESID 289 (N): CA 56.080 56.080 55.990 0.090 RESID 289 (N): CB 38.410 38.410 38.232 0.178 RESID 289 (N): H 8.430 8.430 8.008 0.422 RESID 290 (T): N 118.080 118.080 118.216 -0.136 RESID 290 (T): HA 3.890 3.890 4.001 -0.111 RESID 290 (T): C 175.800 175.800 176.242 -0.442 RESID 290 (T): CA 67.860 67.860 67.326 0.534 RESID 290 (T): CB 68.140 68.140 68.623 -0.483 RESID 290 (T): H 7.920 7.920 7.855 0.065 RESID 291 (F): N 122.120 122.120 120.796 1.324 RESID 291 (F): HA 4.010 4.010 4.141 -0.131 RESID 291 (F): C 176.820 176.820 177.359 -0.539 RESID 291 (F): CA 62.940 62.940 62.124 0.816 RESID 291 (F): CB 38.690 38.690 38.556 0.134 RESID 291 (F): H 8.660 8.660 8.119 0.541 RESID 292 (D): N 118.920 118.920 119.436 -0.516 RESID 292 (D): HA 4.290 4.290 4.354 -0.064 RESID 292 (D): C 178.560 178.560 178.751 -0.191 RESID 292 (D): CA 57.720 57.720 57.700 0.020 RESID 292 (D): CB 40.090 40.090 40.143 -0.053 RESID 292 (D): H 8.240 8.240 8.121 0.119 RESID 293 (K): N 118.360 118.360 119.797 -1.437 RESID 293 (K): HA 4.080 4.080 4.100 -0.020 RESID 293 (K): C 179.610 179.610 179.079 0.531 RESID 293 (K): CA 59.330 59.330 58.766 0.564 RESID 293 (K): CB 32.270 32.270 32.242 0.028 RESID 293 (K): H 7.510 7.510 7.676 -0.166 RESID 294 (I): N 122.110 122.110 119.637 2.473 RESID 294 (I): HA 3.610 3.610 3.747 -0.137 RESID 294 (I): C 179.460 179.460 178.671 0.789 RESID 294 (I): CA 65.020 65.020 65.284 -0.264 RESID 294 (I): CB 38.150 38.150 37.695 0.455 RESID 294 (I): H 7.830 7.830 8.031 -0.201 RESID 295 (A): N 123.760 123.760 122.779 0.981 RESID 295 (A): HA 3.850 3.850 4.115 -0.265 RESID 295 (A): C 178.980 178.980 179.101 -0.121 RESID 295 (A): CA 54.770 54.770 55.078 -0.308 RESID 295 (A): CB 17.810 17.810 18.339 -0.529 RESID 295 (A): H 8.850 8.850 8.136 0.714 RESID 296 (E): N 115.640 115.640 117.713 -2.073 RESID 296 (E): HA 4.260 4.260 4.310 -0.050 RESID 296 (E): C 176.660 176.660 177.136 -0.476 RESID 296 (E): CA 56.290 56.290 55.029 1.261 RESID 296 (E): CB 29.830 29.830 29.770 0.060 RESID 296 (E): H 7.480 7.480 7.795 -0.315 RESID 297 (G): N 106.840 106.840 108.329 -1.489 RESID 297 (G): C 173.990 173.990 174.522 -0.532 RESID 297 (G): CA 45.090 45.090 45.559 -0.469 RESID 297 (G): H 7.830 7.830 7.833 -0.003 RESID 298 (N): N 119.860 119.860 118.738 1.122 RESID 298 (N): HA 4.890 4.890 4.861 0.029 RESID 298 (N): C 174.460 174.460 175.354 -0.894 RESID 298 (N): CA 51.670 51.670 51.295 0.375 RESID 298 (N): CB 36.830 36.830 38.134 -1.304 RESID 298 (N): H 8.190 8.190 8.071 0.119 RESID 299 (L): N 120.360 120.360 126.033 -5.673 RESID 299 (L): HA 4.120 4.120 4.336 -0.216 RESID 299 (L): C 176.110 176.110 176.908 -0.798 RESID 299 (L): CA 55.140 55.140 55.457 -0.317 RESID 299 (L): CB 41.060 41.060 41.459 -0.399 RESID 299 (L): H 7.960 7.960 8.542 -0.582 RESID 300 (E): N 115.540 115.540 119.825 -4.285 RESID 300 (E): HA 4.220 4.220 4.213 0.007 RESID 300 (E): C 176.020 176.020 176.452 -0.432 RESID 300 (E): CA 55.320 55.320 56.686 -1.366 RESID 300 (E): CB 29.410 29.410 30.036 -0.626 RESID 300 (E): H 7.820 7.820 8.265 -0.445 RESID 301 (A): N 123.500 123.500 123.645 -0.145 RESID 301 (A): HA 3.960 3.960 4.229 -0.269 RESID 301 (A): C 175.350 175.350 176.774 -1.424 RESID 301 (A): CA 52.540 52.540 52.328 0.212 RESID 301 (A): CB 18.860 18.860 19.555 -0.695 RESID 301 (A): H 6.790 6.790 7.710 -0.920 RESID 302 (E): N 120.330 120.330 122.818 -2.488 RESID 302 (E): HA 4.150 4.150 4.389 -0.239 RESID 302 (E): C 176.420 176.420 175.926 0.494 RESID 302 (E): CA 55.560 55.560 55.309 0.251 RESID 302 (E): CB 30.330 30.330 30.933 -0.603 RESID 302 (E): H 7.930 7.930 8.291 -0.361 RESID 303 (V): N 128.340 128.340 121.632 6.708 RESID 303 (V): HA 4.270 4.270 4.204 0.066 RESID 303 (V): CA 60.370 60.370 59.514 0.856 RESID 303 (V): CB 32.210 32.210 31.527 0.683 RESID 303 (V): H 8.800 8.800 8.331 0.469 RESID 304 (P): HA 4.480 4.480 4.509 -0.029 RESID 304 (P): CA 62.680 62.680 62.504 0.176 RESID 304 (P): CB 32.190 32.190 32.747 -0.557 RESID 305 (H): N 103.700 103.700 113.344 -9.644 RESID 305 (H): HA 4.240 4.240 4.230 0.010 RESID 305 (H): C 174.430 174.430 176.910 -2.480 RESID 305 (H): CA 58.230 58.230 57.600 0.630 RESID 305 (H): CB 27.640 27.640 27.363 0.277 RESID 305 (H): H 7.740 7.740 8.384 -0.644 RESID 306 (Q): N 114.530 114.530 118.132 -3.602 RESID 306 (Q): HA 4.070 4.070 3.980 0.090 RESID 306 (Q): CA 58.460 58.460 58.785 -0.325 RESID 306 (Q): CB 30.590 30.590 28.814 1.776 RESID 306 (Q): H 8.000 8.000 8.167 -0.167 RESID 307 (N): N 113.090 113.090 113.392 -0.302 RESID 307 (N): HA 4.690 4.690 4.846 -0.157 RESID 307 (N): C 175.530 175.530 174.936 0.594 RESID 307 (N): CA 52.730 52.730 52.915 -0.185 RESID 307 (N): CB 37.630 37.630 38.181 -0.551 RESID 307 (N): H 8.330 8.330 8.209 0.121 RESID 308 (R): N 119.530 119.530 120.875 -1.345 RESID 308 (R): HA 4.540 4.540 4.369 0.171 RESID 308 (R): CA 56.810 56.810 56.539 0.271 RESID 308 (R): CB 33.160 33.160 31.184 1.976 RESID 308 (R): H 7.140 7.140 7.689 -0.549 RESID 309 (A): HA 4.560 4.560 4.313 0.247 RESID 309 (A): C 176.610 176.610 177.020 -0.410 RESID 309 (A): CA 51.270 51.270 52.575 -1.305 RESID 309 (A): CB 18.860 18.860 19.175 -0.315 RESID 310 (D): N 117.610 117.610 119.002 -1.392 RESID 310 (D): HA 4.700 4.700 4.646 0.054 RESID 310 (D): C 176.680 176.680 177.045 -0.365 RESID 310 (D): CA 52.190 52.190 52.877 -0.688 RESID 310 (D): CB 41.620 41.620 40.697 0.923 RESID 310 (D): H 7.420 7.420 7.719 -0.299 RESID 311 (E): N 119.000 119.000 117.459 1.541 RESID 311 (E): HA 4.120 4.120 4.055 0.065 RESID 311 (E): C 177.840 177.840 178.622 -0.782 RESID 311 (E): H 9.640 9.640 8.720 0.920 RESID 312 (I): N 119.390 119.390 119.730 -0.340 RESID 312 (I): HA 3.570 3.570 3.739 -0.169 RESID 312 (I): C 177.330 177.330 177.825 -0.495 RESID 312 (I): CA 63.630 63.630 64.433 -0.803 RESID 312 (I): CB 35.890 35.890 37.546 -1.656 RESID 312 (I): H 7.400 7.400 7.431 -0.031 RESID 313 (G): N 107.930 107.930 108.566 -0.636 RESID 313 (G): C 176.100 176.100 175.895 0.205 RESID 313 (G): CA 47.020 47.020 47.296 -0.276 RESID 313 (G): H 7.480 7.480 7.920 -0.440 RESID 314 (I): N 121.610 121.610 122.569 -0.959 RESID 314 (I): HA 3.630 3.630 3.679 -0.049 RESID 314 (I): C 187.930 187.930 177.611 10.319 RESID 314 (I): CA 65.020 65.020 65.117 -0.097 RESID 314 (I): CB 37.570 37.570 37.986 -0.416 RESID 314 (I): H 7.570 7.570 7.563 0.007 RESID 315 (L): N 121.650 121.650 120.821 0.829 RESID 315 (L): HA 4.170 4.170 3.962 0.208 RESID 315 (L): C 178.460 178.460 178.332 0.128 RESID 315 (L): CA 57.790 57.790 57.944 -0.154 RESID 315 (L): CB 41.540 41.540 41.516 0.024 RESID 315 (L): H 7.580 7.580 7.843 -0.263 RESID 316 (A): N 122.590 122.590 121.174 1.416 RESID 316 (A): HA 3.810 3.810 3.893 -0.083 RESID 316 (A): C 179.600 179.600 179.588 0.012 RESID 316 (A): CA 55.880 55.880 55.319 0.561 RESID 316 (A): CB 19.650 19.650 18.181 1.469 RESID 316 (A): H 8.790 8.790 8.106 0.684 RESID 317 (K): N 116.630 116.630 118.792 -2.162 RESID 317 (K): HA 3.930 3.930 3.925 0.005 RESID 317 (K): C 179.780 179.780 179.224 0.556 RESID 317 (K): CA 60.540 60.540 59.515 1.025 RESID 317 (K): CB 32.670 32.670 32.167 0.503 RESID 317 (K): H 8.500 8.500 7.932 0.568 RESID 318 (S): N 118.440 118.440 116.044 2.396 RESID 318 (S): HA 4.400 4.400 4.194 0.206 RESID 318 (S): C 176.730 176.730 176.667 0.063 RESID 318 (S): CA 62.450 62.450 62.176 0.274 RESID 318 (S): CB 62.980 62.980 62.919 0.062 RESID 318 (S): H 8.070 8.070 7.698 0.372 RESID 319 (I): N 125.300 125.300 121.714 3.586 RESID 319 (I): HA 3.570 3.570 3.540 0.030 RESID 319 (I): C 177.190 177.190 177.524 -0.334 RESID 319 (I): CA 65.220 65.220 65.411 -0.191 RESID 319 (I): CB 37.120 37.120 37.624 -0.504 RESID 319 (I): H 8.250 8.250 7.609 0.641 RESID 320 (E): N 122.800 122.800 120.228 2.572 RESID 320 (E): HA 4.570 4.570 3.903 0.667 RESID 320 (E): C 177.880 177.880 178.686 -0.806 RESID 320 (E): CA 58.270 58.270 59.368 -1.098 RESID 320 (E): CB 27.940 27.940 29.159 -1.219 RESID 320 (E): H 8.090 8.090 8.081 0.009 RESID 321 (R): N 119.530 119.530 119.369 0.161 RESID 321 (R): HA 3.960 3.960 4.029 -0.069 RESID 321 (R): C 178.090 178.090 178.941 -0.851 RESID 321 (R): CA 60.230 60.230 59.289 0.941 RESID 321 (R): CB 30.060 30.060 30.116 -0.056 RESID 321 (R): H 7.980 7.980 7.822 0.158 RESID 322 (L): N 121.220 121.220 121.403 -0.183 RESID 322 (L): HA 4.220 4.220 4.074 0.146 RESID 322 (L): C 177.870 177.870 178.453 -0.583 RESID 322 (L): CA 58.130 58.130 57.739 0.391 RESID 322 (L): CB 40.970 40.970 41.817 -0.847 RESID 322 (L): H 7.910 7.910 7.962 -0.052 RESID 323 (R): N 122.150 122.150 118.661 3.489 RESID 323 (R): HA 3.650 3.650 3.843 -0.193 RESID 323 (R): C 177.910 177.910 178.478 -0.568 RESID 323 (R): CA 60.830 60.830 59.921 0.909 RESID 323 (R): CB 30.530 30.530 30.161 0.369 RESID 323 (R): H 9.060 9.060 8.132 0.928 RESID 324 (R): N 115.770 115.770 118.664 -2.894 RESID 324 (R): HA 3.890 3.890 4.009 -0.119 RESID 324 (R): C 179.520 179.520 178.332 1.188 RESID 324 (R): CA 60.070 60.070 59.682 0.388 RESID 324 (R): CB 30.240 30.240 30.276 -0.036 RESID 324 (R): H 8.420 8.420 8.198 0.222 RESID 325 (S): N 117.170 117.170 116.022 1.148 RESID 325 (S): HA 4.370 4.370 4.190 0.180 RESID 325 (S): C 176.900 176.900 176.808 0.092 RESID 325 (S): CA 61.770 61.770 61.916 -0.146 RESID 325 (S): CB 63.050 63.050 62.782 0.268 RESID 325 (S): H 8.070 8.070 8.019 0.051 RESID 326 (L): N 122.110 122.110 123.143 -1.033 RESID 326 (L): HA 4.170 4.170 3.958 0.212 RESID 326 (L): C 180.130 180.130 178.689 1.441 RESID 326 (L): CA 57.810 57.810 57.970 -0.160 RESID 326 (L): CB 41.810 41.810 41.654 0.156 RESID 326 (L): H 8.830 8.830 7.813 1.017 RESID 327 (K): N 121.730 121.730 119.132 2.598 RESID 327 (K): HA 4.000 4.000 3.847 0.153 RESID 327 (K): C 177.690 177.690 178.671 -0.981 RESID 327 (K): CA 59.350 59.350 59.642 -0.292 RESID 327 (K): CB 32.020 32.020 32.142 -0.122 RESID 327 (K): H 8.430 8.430 7.697 0.733 RESID 328 (Q): N 119.590 119.590 119.334 0.256 RESID 328 (Q): HA 4.080 4.080 4.042 0.038 RESID 328 (Q): C 177.960 177.960 178.426 -0.466 RESID 328 (Q): CA 58.810 58.810 58.824 -0.014 RESID 328 (Q): CB 28.350 28.350 28.654 -0.304 RESID 328 (Q): H 7.960 7.960 7.886 0.074 RESID 329 (L): N 119.180 119.180 120.617 -1.437 RESID 329 (L): HA 4.150 4.150 4.018 0.132 RESID 329 (L): C 179.580 179.580 178.300 1.280 RESID 329 (L): CA 58.080 58.080 57.727 0.353 RESID 329 (L): CB 42.230 42.230 41.553 0.677 RESID 329 (L): H 8.100 8.100 7.969 0.131 RESID 330 (A): N 122.110 122.110 121.764 0.346 RESID 330 (A): HA 4.120 4.120 3.925 0.195 RESID 330 (A): C 180.530 180.530 179.539 0.991 RESID 330 (A): CA 55.170 55.170 55.501 -0.331 RESID 330 (A): CB 17.850 17.850 17.968 -0.118 RESID 330 (A): H 7.850 7.850 7.947 -0.097 RESID 331 (D): N 121.540 121.540 118.986 2.554 RESID 331 (D): HA 4.500 4.500 4.372 0.128 RESID 331 (D): C 179.080 179.080 178.468 0.612 RESID 331 (D): CA 57.480 57.480 57.325 0.155 RESID 331 (D): CB 40.040 40.040 40.222 -0.182 RESID 331 (D): H 8.460 8.460 7.912 0.548 RESID 332 (D): N 121.800 121.800 120.573 1.227 RESID 332 (D): HA 4.440 4.440 4.419 0.021 RESID 332 (D): C 179.100 179.100 178.488 0.612 RESID 332 (D): CA 57.550 57.550 57.352 0.198 RESID 332 (D): CB 40.210 40.210 40.589 -0.379 RESID 332 (D): H 8.760 8.760 8.126 0.634 RESID 333 (R): N 121.330 121.330 120.064 1.266 RESID 333 (R): HA 4.080 4.080 4.031 0.049 RESID 333 (R): C 178.180 178.180 178.483 -0.303 RESID 333 (R): CA 60.140 60.140 59.688 0.452 RESID 333 (R): CB 30.180 30.180 30.336 -0.156 RESID 333 (R): H 8.230 8.230 8.093 0.137 RESID 334 (T): N 116.080 116.080 116.521 -0.441 RESID 334 (T): HA 3.950 3.950 4.079 -0.129 RESID 334 (T): C 176.690 176.690 176.673 0.017 RESID 334 (T): CA 66.830 66.830 67.016 -0.186 RESID 334 (T): CB 68.670 68.670 68.348 0.322 RESID 334 (T): H 8.070 8.070 7.829 0.241 RESID 335 (L): N 122.820 122.820 121.395 1.425 RESID 335 (L): HA 4.140 4.140 4.015 0.125 RESID 335 (L): C 180.040 180.040 178.714 1.326 RESID 335 (L): CA 57.860 57.860 57.809 0.051 RESID 335 (L): CB 41.890 41.890 41.524 0.366 RESID 335 (L): H 7.780 7.780 7.779 0.001 RESID 336 (L): N 122.200 122.200 120.435 1.765 RESID 336 (L): HA 4.110 4.110 3.992 0.118 RESID 336 (L): C 179.360 179.360 178.603 0.757 RESID 336 (L): CA 58.030 58.030 58.005 0.025 RESID 336 (L): CB 42.040 42.040 41.851 0.189 RESID 336 (L): H 8.200 8.200 8.019 0.181 RESID 337 (M): N 117.140 117.140 117.990 -0.850 RESID 337 (M): HA 4.160 4.160 4.078 0.082 RESID 337 (M): C 177.000 177.000 178.278 -1.278 RESID 337 (M): CA 58.020 58.020 59.727 -1.707 RESID 337 (M): CB 31.960 31.960 32.375 -0.415 RESID 337 (M): H 8.340 8.340 7.933 0.407 RESID 338 (A): N 122.850 122.850 121.091 1.759 RESID 338 (A): HA 4.130 4.130 4.103 0.027 RESID 338 (A): C 180.420 180.420 179.722 0.698 RESID 338 (A): CA 55.050 55.050 55.285 -0.235 RESID 338 (A): CB 18.030 18.030 18.029 0.001 RESID 338 (A): H 8.030 8.030 7.917 0.113 RESID 339 (G): N 107.140 107.140 107.165 -0.025 RESID 339 (G): C 175.240 175.240 176.287 -1.047 RESID 339 (G): CA 47.190 47.190 47.209 -0.019 RESID 339 (G): H 8.010 8.010 7.964 0.046 RESID 340 (V): N 121.560 121.560 122.520 -0.960 RESID 340 (V): HA 3.810 3.810 3.735 0.075 RESID 340 (V): C 176.960 176.960 178.067 -1.107 RESID 340 (V): CA 65.770 65.770 66.389 -0.619 RESID 340 (V): CB 31.920 31.920 31.106 0.814 RESID 340 (V): H 8.070 8.070 7.971 0.099 RESID 341 (S): N 112.890 112.890 115.246 -2.356 RESID 341 (S): HA 3.980 3.980 4.086 -0.106 RESID 341 (S): C 175.860 175.860 176.621 -0.761 RESID 341 (S): CA 61.430 61.430 61.702 -0.272 RESID 341 (S): CB 63.090 63.090 62.995 0.095 RESID 341 (S): H 7.840 7.840 8.128 -0.288 RESID 342 (H): N 119.110 119.110 120.995 -1.885 RESID 342 (H): HA 3.930 3.930 4.276 -0.346 RESID 342 (H): C 177.780 177.780 177.324 0.456 RESID 342 (H): CA 59.360 59.360 60.279 -0.919 RESID 342 (H): CB 29.980 29.980 30.101 -0.121 RESID 342 (H): H 7.700 7.700 7.861 -0.161 RESID 343 (D): N 120.910 120.910 119.249 1.661 RESID 343 (D): HA 4.460 4.460 4.453 0.007 RESID 343 (D): C 178.470 178.470 179.106 -0.636 RESID 343 (D): CA 57.280 57.280 57.213 0.067 RESID 343 (D): CB 39.910 39.910 40.568 -0.658 RESID 343 (D): H 8.740 8.740 8.050 0.690 RESID 344 (L): N 118.330 118.330 119.718 -1.388 RESID 344 (L): HA 4.210 4.210 4.134 0.076 RESID 344 (L): C 177.010 177.010 178.064 -1.054 RESID 344 (L): CA 56.900 56.900 56.559 0.341 RESID 344 (L): CB 43.220 43.220 41.738 1.482 RESID 344 (L): H 8.280 8.280 8.071 0.209 RESID 345 (R): N 114.530 114.530 118.681 -4.151 RESID 345 (R): HA 3.940 3.940 3.921 0.019 RESID 345 (R): C 178.840 178.840 178.059 0.781 RESID 345 (R): CA 59.550 59.550 59.655 -0.105 RESID 345 (R): CB 30.240 30.240 29.847 0.393 RESID 345 (R): H 7.470 7.470 7.777 -0.307 RESID 346 (T): N 115.740 115.740 115.447 0.293 RESID 346 (T): HA 4.380 4.380 4.178 0.202 RESID 346 (T): CA 66.650 66.650 68.228 -1.578 RESID 346 (T): CB 69.090 69.090 66.238 2.852 RESID 346 (T): H 7.590 7.590 7.521 0.069 RESID 347 (P): HA 3.960 3.960 4.255 -0.295 RESID 347 (P): CA 59.580 59.580 65.880 -6.300 RESID 347 (P): CB 31.380 31.380 31.221 0.159 RESID 348 (L): N 114.940 114.940 118.601 -3.661 RESID 348 (L): HA 3.950 3.950 3.938 0.012 RESID 348 (L): C 179.120 179.120 179.206 -0.086 RESID 348 (L): CA 58.450 58.450 58.171 0.279 RESID 348 (L): CB 41.360 41.360 41.552 -0.192 RESID 348 (L): H 6.890 6.890 7.522 -0.632 RESID 349 (T): N 116.280 116.280 115.334 0.946 RESID 349 (T): HA 3.930 3.930 3.892 0.038 RESID 349 (T): C 176.100 176.100 176.835 -0.735 RESID 349 (T): CA 66.760 66.760 66.675 0.085 RESID 349 (T): CB 68.770 68.770 68.512 0.258 RESID 349 (T): H 8.150 8.150 7.895 0.255 RESID 350 (R): N 121.320 121.320 121.194 0.126 RESID 350 (R): C 180.130 180.130 178.668 1.462 RESID 350 (R): CA 61.030 61.030 58.713 2.317 RESID 350 (R): CB 30.930 30.930 29.625 1.305 RESID 350 (R): H 7.550 7.550 7.739 -0.189 RESID 351 (I): N 122.390 122.390 119.805 2.585 RESID 351 (I): HA 3.720 3.720 3.674 0.046 RESID 351 (I): C 177.070 177.070 177.836 -0.766 RESID 351 (I): CA 65.960 65.960 65.200 0.760 RESID 351 (I): CB 37.600 37.600 37.396 0.204 RESID 351 (I): H 8.090 8.090 7.922 0.168 RESID 352 (R): N 120.450 120.450 121.086 -0.636 RESID 352 (R): CA 59.340 59.340 59.759 -0.419 RESID 352 (R): H 7.760 7.760 7.577 0.183 RESID 354 (A): HA 4.140 4.140 4.051 0.089 RESID 354 (A): C 180.620 180.620 179.730 0.890 RESID 354 (A): CA 55.150 55.150 54.740 0.410 RESID 354 (A): CB 17.860 17.860 18.838 -0.978 RESID 355 (T): N 107.520 107.520 113.317 -5.797 RESID 355 (T): HA 4.040 4.040 3.962 0.078 RESID 355 (T): C 177.250 177.250 177.092 0.158 RESID 355 (T): CA 65.160 65.160 65.664 -0.504 RESID 355 (T): CB 68.960 68.960 68.559 0.401 RESID 355 (T): H 7.970 7.970 7.955 0.015 RESID 356 (E): N 120.490 120.490 121.261 -0.771 RESID 356 (E): HA 4.090 4.090 4.070 0.020 RESID 356 (E): C 177.280 177.280 177.999 -0.719 RESID 356 (E): CA 58.020 58.020 58.650 -0.630 RESID 356 (E): CB 36.360 36.360 29.253 7.107 RESID 356 (E): H 7.390 7.390 7.794 -0.404 RESID 357 (M): N 115.660 115.660 116.153 -0.493 RESID 357 (M): CA 55.030 55.030 55.271 -0.241 RESID 357 (M): CB 32.660 32.660 33.494 -0.834 RESID 357 (M): H 7.500 7.500 7.517 -0.017 RESID 358 (M): N 119.470 119.470 119.178 0.292 RESID 358 (M): HA 3.970 3.970 4.411 -0.441 RESID 358 (M): CA 57.260 57.260 55.808 1.452 RESID 358 (M): CB 33.940 33.940 33.502 0.438 RESID 358 (M): H 7.010 7.010 7.404 -0.394 RESID 362 (D): N 118.710 118.710 118.383 0.327 RESID 362 (D): HA 5.100 5.100 4.479 0.621 RESID 362 (D): C 176.740 176.740 176.312 0.428 RESID 362 (D): CA 53.680 53.680 52.919 0.761 RESID 362 (D): CB 40.930 40.930 41.190 -0.260 RESID 362 (D): H 7.620 7.620 7.448 0.172 RESID 363 (G): N 110.380 110.380 108.922 1.458 RESID 363 (G): CA 47.880 47.880 47.590 0.290 RESID 363 (G): H 7.930 7.930 8.104 -0.174 RESID 364 (Y): HA 4.690 4.690 4.723 -0.033 RESID 364 (Y): C 177.610 177.610 177.612 -0.002 RESID 364 (Y): CA 58.360 58.360 58.429 -0.070 RESID 364 (Y): CB 41.800 41.800 36.837 4.963 RESID 365 (L): N 123.910 123.910 120.836 3.074 RESID 365 (L): HA 3.920 3.920 3.857 0.063 RESID 365 (L): C 178.180 178.180 178.872 -0.692 RESID 365 (L): CA 56.730 56.730 57.126 -0.396 RESID 365 (L): CB 41.930 41.930 41.332 0.598 RESID 365 (L): H 7.090 7.090 7.113 -0.023 RESID 366 (A): N 122.990 122.990 121.707 1.283 RESID 366 (A): HA 3.840 3.840 3.946 -0.106 RESID 366 (A): C 179.610 179.610 179.729 -0.119 RESID 366 (A): CA 55.240 55.240 54.928 0.312 RESID 366 (A): CB 18.420 18.420 18.252 0.168 RESID 366 (A): H 7.880 7.880 7.584 0.296 RESID 367 (E): N 116.920 116.920 118.437 -1.517 RESID 367 (E): HA 4.010 4.010 3.928 0.082 RESID 367 (E): CA 59.420 59.420 59.413 0.007 RESID 367 (E): CB 29.620 29.620 29.475 0.145 RESID 367 (E): H 8.110 8.110 8.169 -0.059 RESID 368 (S): N 115.550 115.550 115.483 0.067 RESID 368 (S): HA 4.010 4.010 4.232 -0.222 RESID 368 (S): C 176.360 176.360 176.606 -0.246 RESID 368 (S): CA 61.780 61.780 61.791 -0.011 RESID 368 (S): CB 63.080 63.080 63.028 0.052 RESID 368 (S): H 7.530 7.530 7.781 -0.251 RESID 369 (I): N 121.690 121.690 122.142 -0.452 RESID 369 (I): HA 3.820 3.820 3.901 -0.081 RESID 369 (I): CA 65.470 65.470 65.032 0.438 RESID 369 (I): CB 38.110 38.110 37.575 0.535 RESID 369 (I): H 8.380 8.380 7.832 0.548 RESID 370 (N): N 117.610 117.610 118.491 -0.881 RESID 370 (N): HA 4.320 4.320 4.398 -0.078 RESID 370 (N): CA 57.520 57.520 56.119 1.401 RESID 370 (N): CB 38.570 38.570 37.790 0.780 RESID 370 (N): H 8.240 8.240 8.175 0.065 RESID 371 (K): N 121.310 121.310 121.253 0.057 RESID 371 (K): H 7.930 7.930 7.851 0.079 RESID 372 (D): C 179.300 179.300 178.907 0.393 RESID 373 (I): N 122.910 122.910 120.253 2.657 RESID 373 (I): HA 3.630 3.630 3.610 0.020 RESID 373 (I): C 178.330 178.330 177.890 0.440 RESID 373 (I): CA 65.050 65.050 65.350 -0.300 RESID 373 (I): CB 37.010 37.010 37.752 -0.743 RESID 373 (I): H 8.690 8.690 7.878 0.812 RESID 374 (E): N 120.310 120.310 119.755 0.555 RESID 374 (E): HA 4.120 4.120 3.947 0.173 RESID 374 (E): C 179.740 179.740 179.360 0.380 RESID 374 (E): CA 59.570 59.570 59.789 -0.219 RESID 374 (E): CB 28.910 28.910 29.256 -0.346 RESID 374 (E): H 8.030 8.030 7.864 0.166 RESID 375 (E): N 121.960 121.960 119.368 2.592 RESID 375 (E): HA 4.140 4.140 4.089 0.051 RESID 375 (E): C 178.810 178.810 178.737 0.073 RESID 375 (E): CA 59.830 59.830 59.218 0.612 RESID 375 (E): CB 29.220 29.220 29.120 0.100 RESID 375 (E): H 8.050 8.050 7.970 0.080 RESID 376 (C): N 117.240 117.240 118.978 -1.738 RESID 376 (C): HA 3.980 3.980 4.026 -0.046 RESID 376 (C): CA 64.720 64.720 63.143 1.577 RESID 376 (C): CB 27.120 27.120 27.575 -0.455 RESID 376 (C): H 8.140 8.140 8.052 0.088 RESID 377 (N): N 117.140 117.140 118.395 -1.255 RESID 377 (N): HA 4.200 4.200 4.399 -0.199 RESID 377 (N): C 179.750 179.750 177.056 2.694 RESID 377 (N): CA 56.570 56.570 56.411 0.159 RESID 377 (N): CB 38.420 38.420 38.190 0.230 RESID 377 (N): H 8.450 8.450 8.149 0.301 RESID 378 (A): N 122.800 122.800 122.679 0.121 RESID 378 (A): HA 4.130 4.130 4.007 0.123 RESID 378 (A): C 180.510 180.510 179.415 1.095 RESID 378 (A): CA 55.120 55.120 55.223 -0.103 RESID 378 (A): CB 17.960 17.960 18.615 -0.655 RESID 378 (A): H 8.050 8.050 7.742 0.308 RESID 379 (I): N 120.320 120.320 119.247 1.073 RESID 379 (I): HA 3.810 3.810 3.613 0.197 RESID 379 (I): CA 64.560 64.560 65.633 -1.073 RESID 379 (I): CB 38.080 38.080 37.910 0.170 RESID 379 (I): H 7.990 7.990 7.790 0.200 RESID 381 (E): N 118.800 118.800 119.738 -0.938 RESID 381 (E): HA 3.970 3.970 3.957 0.013 RESID 381 (E): C 178.440 178.440 178.609 -0.169 RESID 381 (E): CA 59.260 59.260 59.465 -0.205 RESID 381 (E): CB 29.570 29.570 29.229 0.341 RESID 381 (E): H 8.080 8.080 8.136 -0.056 RESID 382 (Q): N 117.000 117.000 119.942 -2.942 RESID 382 (Q): HA 4.050 4.050 4.261 -0.211 RESID 382 (Q): C 177.550 177.550 178.362 -0.812 RESID 382 (Q): CA 58.090 58.090 58.770 -0.680 RESID 382 (Q): CB 31.560 31.560 28.662 2.898 RESID 382 (Q): H 7.690 7.690 8.073 -0.383 RESID 383 (F): N 118.670 118.670 120.691 -2.021 RESID 383 (F): HA 4.490 4.490 4.225 0.265 RESID 383 (F): C 176.570 176.570 177.470 -0.900 RESID 383 (F): CA 59.700 59.700 61.356 -1.656 RESID 383 (F): CB 39.310 39.310 39.086 0.225 RESID 383 (F): H 7.990 7.990 7.878 0.112 RESID 384 (I): N 117.450 117.450 119.713 -2.263 RESID 384 (I): HA 3.730 3.730 3.552 0.178 RESID 384 (I): C 177.450 177.450 177.942 -0.492 RESID 384 (I): CA 63.570 63.570 65.155 -1.585 RESID 384 (I): CB 37.630 37.630 37.667 -0.037 RESID 384 (I): H 7.900 7.900 7.829 0.071 RESID 385 (D): N 119.220 119.220 120.241 -1.021 RESID 385 (D): HA 4.450 4.450 4.400 0.050 RESID 385 (D): C 177.690 177.690 178.133 -0.443 RESID 385 (D): CA 56.370 56.370 57.475 -1.105 RESID 385 (D): CB 41.000 41.000 40.679 0.321 RESID 385 (D): H 7.730 7.730 8.028 -0.298 RESID 386 (Y): N 117.910 117.910 119.341 -1.431 RESID 386 (Y): HA 4.480 4.480 4.222 0.258 RESID 386 (Y): C 176.320 176.320 176.940 -0.620 RESID 386 (Y): CA 58.650 58.650 60.886 -2.236 RESID 386 (Y): CB 38.660 38.660 38.969 -0.310 RESID 386 (Y): H 7.730 7.730 7.728 0.002 RESID 387 (L): N 120.380 120.380 117.145 3.235 RESID 387 (L): HA 4.210 4.210 4.058 0.152 RESID 387 (L): C 175.900 175.900 177.683 -1.783 RESID 387 (L): CA 55.240 55.240 55.967 -0.727 RESID 387 (L): CB 42.100 42.100 42.124 -0.024 RESID 387 (L): H 7.600 7.600 7.583 0.017 N HA C CA CB H RESID 283 (P): ----- -0.221 ----- 0.434 -0.280 ----- RESID 284 (I): -3.701 -0.145 ----- -0.340 -0.921 0.373 RESID 286 (E): ----- ----- 1.378 0.188 -0.199 ----- RESID 287 (L): 0.850 0.037 -0.907 0.197 -0.575 0.114 RESID 288 (S): 3.314 -0.197 -0.925 0.468 -0.273 0.195 RESID 289 (N): -0.786 -0.170 0.004 0.090 0.178 0.422 RESID 290 (T): -0.136 -0.111 -0.442 0.534 -0.483 0.065 RESID 291 (F): 1.324 -0.131 -0.539 0.816 0.134 0.541 RESID 292 (D): -0.516 -0.064 -0.191 0.020 -0.053 0.119 RESID 293 (K): -1.437 -0.020 0.531 0.564 0.028 -0.166 RESID 294 (I): 2.473 -0.137 0.789 -0.264 0.455 -0.201 RESID 295 (A): 0.981 -0.265 -0.121 -0.308 -0.529 0.714 RESID 296 (E): -2.073 -0.050 -0.476 1.261 0.060 -0.315 RESID 297 (G): -1.489 ----- -0.532 -0.469 ----- -0.003 RESID 298 (N): 1.122 0.029 -0.894 0.375 -1.304 0.119 RESID 299 (L): -5.673 -0.216 -0.798 -0.317 -0.399 -0.582 RESID 300 (E): -4.285 0.007 -0.432 -1.366 -0.626 -0.445 RESID 301 (A): -0.145 -0.269 -1.424 0.212 -0.695 -0.920 RESID 302 (E): -2.488 -0.239 0.494 0.251 -0.603 -0.361 RESID 303 (V): 6.708 0.066 ----- 0.856 0.683 0.469 RESID 304 (P): ----- -0.029 ----- 0.176 -0.557 ----- RESID 305 (H): -9.644 0.010 -2.480 0.630 0.277 -0.644 RESID 306 (Q): -3.602 0.090 ----- -0.325 1.776 -0.167 RESID 307 (N): -0.302 -0.157 0.594 -0.185 -0.551 0.121 RESID 308 (R): -1.345 0.171 ----- 0.271 1.976 -0.549 RESID 309 (A): ----- 0.247 -0.410 -1.305 -0.315 ----- RESID 310 (D): -1.392 0.054 -0.365 -0.688 0.923 -0.299 RESID 311 (E): 1.541 0.065 -0.782 ----- ----- 0.920 RESID 312 (I): -0.340 -0.169 -0.495 -0.803 -1.656 -0.031 RESID 313 (G): -0.636 ----- 0.205 -0.276 ----- -0.440 RESID 314 (I): -0.959 -0.049 10.319 -0.097 -0.416 0.007 RESID 315 (L): 0.829 0.208 0.128 -0.154 0.024 -0.263 RESID 316 (A): 1.416 -0.083 0.012 0.561 1.469 0.684 RESID 317 (K): -2.162 0.005 0.556 1.025 0.503 0.568 RESID 318 (S): 2.396 0.206 0.063 0.274 0.062 0.372 RESID 319 (I): 3.586 0.030 -0.334 -0.191 -0.504 0.641 RESID 320 (E): 2.572 0.667 -0.806 -1.098 -1.219 0.009 RESID 321 (R): 0.161 -0.069 -0.851 0.941 -0.056 0.158 RESID 322 (L): -0.183 0.146 -0.583 0.391 -0.847 -0.052 RESID 323 (R): 3.489 -0.193 -0.568 0.909 0.369 0.928 RESID 324 (R): -2.894 -0.119 1.188 0.388 -0.036 0.222 RESID 325 (S): 1.148 0.180 0.092 -0.146 0.268 0.051 RESID 326 (L): -1.033 0.212 1.441 -0.160 0.156 1.017 RESID 327 (K): 2.598 0.153 -0.981 -0.292 -0.122 0.733 RESID 328 (Q): 0.256 0.038 -0.466 -0.014 -0.304 0.074 RESID 329 (L): -1.437 0.132 1.280 0.353 0.677 0.131 RESID 330 (A): 0.346 0.195 0.991 -0.331 -0.118 -0.097 RESID 331 (D): 2.554 0.128 0.612 0.155 -0.182 0.548 RESID 332 (D): 1.227 0.021 0.612 0.198 -0.379 0.634 RESID 333 (R): 1.266 0.049 -0.303 0.452 -0.156 0.137 RESID 334 (T): -0.441 -0.129 0.017 -0.186 0.322 0.241 RESID 335 (L): 1.425 0.125 1.326 0.051 0.366 0.001 RESID 336 (L): 1.765 0.118 0.757 0.025 0.189 0.181 RESID 337 (M): -0.850 0.082 -1.278 -1.707 -0.415 0.407 RESID 338 (A): 1.759 0.027 0.698 -0.235 0.001 0.113 RESID 339 (G): -0.025 ----- -1.047 -0.019 ----- 0.046 RESID 340 (V): -0.960 0.075 -1.107 -0.619 0.814 0.099 RESID 341 (S): -2.356 -0.106 -0.761 -0.272 0.095 -0.288 RESID 342 (H): -1.885 -0.346 0.456 -0.919 -0.121 -0.161 RESID 343 (D): 1.661 0.007 -0.636 0.067 -0.658 0.690 RESID 344 (L): -1.388 0.076 -1.054 0.341 1.482 0.209 RESID 345 (R): -4.151 0.019 0.781 -0.105 0.393 -0.307 RESID 346 (T): 0.293 0.202 ----- -1.578 2.852 0.069 RESID 347 (P): ----- -0.295 ----- -6.300 0.159 ----- RESID 348 (L): -3.661 0.012 -0.086 0.279 -0.192 -0.632 RESID 349 (T): 0.946 0.038 -0.735 0.085 0.258 0.255 RESID 350 (R): 0.126 ----- 1.462 2.317 1.305 -0.189 RESID 351 (I): 2.585 0.046 -0.766 0.760 0.204 0.168 RESID 352 (R): -0.636 ----- ----- -0.419 ----- 0.183 RESID 354 (A): ----- 0.089 0.890 0.410 -0.978 ----- RESID 355 (T): -5.797 0.078 0.158 -0.504 0.401 0.015 RESID 356 (E): -0.771 0.020 -0.719 -0.630 7.107 -0.404 RESID 357 (M): -0.493 ----- ----- -0.241 -0.834 -0.017 RESID 358 (M): 0.292 -0.441 ----- 1.452 0.438 -0.394 RESID 362 (D): 0.327 0.621 0.428 0.761 -0.260 0.172 RESID 363 (G): 1.458 ----- ----- 0.290 ----- -0.174 RESID 364 (Y): ----- -0.033 -0.002 -0.070 4.963 ----- RESID 365 (L): 3.074 0.063 -0.692 -0.396 0.598 -0.023 RESID 366 (A): 1.283 -0.106 -0.119 0.312 0.168 0.296 RESID 367 (E): -1.517 0.082 ----- 0.007 0.145 -0.059 RESID 368 (S): 0.067 -0.222 -0.246 -0.011 0.052 -0.251 RESID 369 (I): -0.452 -0.081 ----- 0.438 0.535 0.548 RESID 370 (N): -0.881 -0.078 ----- 1.401 0.780 0.065 RESID 371 (K): 0.057 ----- ----- ----- ----- 0.079 RESID 372 (D): ----- ----- 0.393 ----- ----- ----- RESID 373 (I): 2.657 0.020 0.440 -0.300 -0.743 0.812 RESID 374 (E): 0.555 0.173 0.380 -0.219 -0.346 0.166 RESID 375 (E): 2.592 0.051 0.073 0.612 0.100 0.080 RESID 376 (C): -1.738 -0.046 ----- 1.577 -0.455 0.088 RESID 377 (N): -1.255 -0.199 2.694 0.159 0.230 0.301 RESID 378 (A): 0.121 0.123 1.095 -0.103 -0.655 0.308 RESID 379 (I): 1.073 0.197 ----- -1.073 0.170 0.200 RESID 381 (E): -0.938 0.013 -0.169 -0.205 0.341 -0.056 RESID 382 (Q): -2.942 -0.211 -0.812 -0.680 2.898 -0.383 RESID 383 (F): -2.021 0.265 -0.900 -1.656 0.225 0.112 RESID 384 (I): -2.263 0.178 -0.492 -1.585 -0.037 0.071 RESID 385 (D): -1.021 0.050 -0.443 -1.105 0.321 -0.298 RESID 386 (Y): -1.431 0.258 -0.620 -2.236 -0.310 0.002 RESID 387 (L): 3.235 0.152 -1.783 -0.727 -0.024 0.017 DATA CS_STAT_INFO N RMS: 2.345 ppm Count: 91 Average Difference: 0.209 +/- 2.349 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 98 Average Difference: -0.044 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.422 ppm Count: 81 Average Difference: -0.022 +/- 1.430 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 97 Average Difference: 0.115 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 92 Average Difference: -0.203 +/- 1.164 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 91 Average Difference: -0.087 +/- 0.374 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.138 0.232 RESID 281 (T): CA 62.690 62.690 65.136 -2.446 RESID 281 (T): CB 69.730 69.730 68.324 1.406 RESID 283 (P): HA 4.170 4.170 4.406 -0.236 RESID 283 (P): CA 66.080 66.080 65.661 0.419 RESID 283 (P): CB 30.910 30.910 31.209 -0.298 RESID 284 (I): N 115.300 115.300 118.985 -3.685 RESID 284 (I): HA 3.570 3.570 3.715 -0.145 RESID 284 (I): CA 64.830 64.830 65.166 -0.336 RESID 284 (I): CB 36.880 36.880 37.802 -0.922 RESID 284 (I): H 7.600 7.600 7.234 0.366 RESID 286 (E): C 180.810 180.810 179.431 1.379 RESID 286 (E): CA 59.930 59.930 59.742 0.188 RESID 286 (E): CB 29.550 29.550 29.740 -0.190 RESID 287 (L): N 120.740 120.740 119.997 0.743 RESID 287 (L): HA 4.110 4.110 4.062 0.048 RESID 287 (L): C 178.410 178.410 179.214 -0.804 RESID 287 (L): CA 58.100 58.100 57.953 0.147 RESID 287 (L): CB 41.370 41.370 41.931 -0.561 RESID 287 (L): H 8.520 8.520 8.388 0.132 RESID 288 (S): N 118.110 118.110 114.923 3.187 RESID 288 (S): HA 4.100 4.100 4.270 -0.170 RESID 288 (S): C 175.880 175.880 176.906 -1.026 RESID 288 (S): CA 62.700 62.700 62.055 0.645 RESID 288 (S): CB 62.860 62.860 63.036 -0.176 RESID 288 (S): H 8.510 8.510 8.231 0.279 RESID 289 (N): N 119.190 119.190 119.723 -0.533 RESID 289 (N): HA 4.550 4.550 4.700 -0.150 RESID 289 (N): C 177.970 177.970 177.918 0.052 RESID 289 (N): CA 56.080 56.080 56.022 0.058 RESID 289 (N): CB 38.410 38.410 38.134 0.276 RESID 289 (N): H 8.430 8.430 7.995 0.435 RESID 290 (T): N 118.080 118.080 117.711 0.369 RESID 290 (T): HA 3.890 3.890 4.063 -0.173 RESID 290 (T): C 175.800 175.800 176.244 -0.444 RESID 290 (T): CA 67.860 67.860 66.448 1.412 RESID 290 (T): CB 68.140 68.140 68.321 -0.181 RESID 290 (T): H 7.920 7.920 7.845 0.075 RESID 291 (F): N 122.120 122.120 121.177 0.943 RESID 291 (F): HA 4.010 4.010 4.157 -0.147 RESID 291 (F): C 176.820 176.820 177.504 -0.684 RESID 291 (F): CA 62.940 62.940 62.251 0.689 RESID 291 (F): CB 38.690 38.690 38.473 0.217 RESID 291 (F): H 8.660 8.660 8.192 0.468 RESID 292 (D): N 118.920 118.920 119.574 -0.654 RESID 292 (D): HA 4.290 4.290 4.417 -0.127 RESID 292 (D): C 178.560 178.560 178.990 -0.430 RESID 292 (D): CA 57.720 57.720 57.763 -0.043 RESID 292 (D): CB 40.090 40.090 40.223 -0.133 RESID 292 (D): H 8.240 8.240 8.110 0.130 RESID 293 (K): N 118.360 118.360 119.738 -1.378 RESID 293 (K): HA 4.080 4.080 4.087 -0.007 RESID 293 (K): C 179.610 179.610 179.063 0.547 RESID 293 (K): CA 59.330 59.330 59.023 0.307 RESID 293 (K): CB 32.270 32.270 32.341 -0.071 RESID 293 (K): H 7.510 7.510 7.674 -0.164 RESID 294 (I): N 122.110 122.110 119.705 2.405 RESID 294 (I): HA 3.610 3.610 3.754 -0.144 RESID 294 (I): C 179.460 179.460 178.705 0.755 RESID 294 (I): CA 65.020 65.020 65.230 -0.210 RESID 294 (I): CB 38.150 38.150 37.698 0.452 RESID 294 (I): H 7.830 7.830 8.030 -0.200 RESID 295 (A): N 123.760 123.760 122.686 1.074 RESID 295 (A): HA 3.850 3.850 4.123 -0.273 RESID 295 (A): C 178.980 178.980 179.017 -0.037 RESID 295 (A): CA 54.770 54.770 54.917 -0.147 RESID 295 (A): CB 17.810 17.810 18.333 -0.523 RESID 295 (A): H 8.850 8.850 8.214 0.636 RESID 296 (E): N 115.640 115.640 116.208 -0.568 RESID 296 (E): HA 4.260 4.260 4.310 -0.050 RESID 296 (E): C 176.660 176.660 176.796 -0.136 RESID 296 (E): CA 56.290 56.290 55.975 0.315 RESID 296 (E): CB 29.830 29.830 29.814 0.015 RESID 296 (E): H 7.480 7.480 7.783 -0.303 RESID 297 (G): N 106.840 106.840 108.466 -1.626 RESID 297 (G): C 173.990 173.990 174.405 -0.415 RESID 297 (G): CA 45.090 45.090 45.459 -0.369 RESID 297 (G): H 7.830 7.830 7.924 -0.094 RESID 298 (N): N 119.860 119.860 118.813 1.047 RESID 298 (N): HA 4.890 4.890 4.867 0.022 RESID 298 (N): C 174.460 174.460 175.307 -0.847 RESID 298 (N): CA 51.670 51.670 51.249 0.421 RESID 298 (N): CB 36.830 36.830 38.053 -1.223 RESID 298 (N): H 8.190 8.190 8.087 0.103 RESID 299 (L): N 120.360 120.360 125.775 -5.415 RESID 299 (L): HA 4.120 4.120 4.373 -0.253 RESID 299 (L): C 176.110 176.110 176.754 -0.644 RESID 299 (L): CA 55.140 55.140 55.296 -0.156 RESID 299 (L): CB 41.060 41.060 41.171 -0.111 RESID 299 (L): H 7.960 7.960 8.469 -0.509 RESID 300 (E): N 115.540 115.540 118.745 -3.205 RESID 300 (E): HA 4.220 4.220 4.264 -0.044 RESID 300 (E): C 176.020 176.020 176.672 -0.652 RESID 300 (E): CA 55.320 55.320 56.506 -1.186 RESID 300 (E): CB 29.410 29.410 30.331 -0.921 RESID 300 (E): H 7.820 7.820 8.204 -0.384 RESID 301 (A): N 123.500 123.500 123.813 -0.313 RESID 301 (A): HA 3.960 3.960 4.205 -0.245 RESID 301 (A): C 175.350 175.350 176.977 -1.627 RESID 301 (A): CA 52.540 52.540 52.189 0.351 RESID 301 (A): CB 18.860 18.860 19.597 -0.737 RESID 301 (A): H 6.790 6.790 7.626 -0.836 RESID 302 (E): N 120.330 120.330 121.878 -1.548 RESID 302 (E): HA 4.150 4.150 4.424 -0.274 RESID 302 (E): C 176.420 176.420 176.110 0.310 RESID 302 (E): CA 55.560 55.560 55.085 0.475 RESID 302 (E): CB 30.330 30.330 31.147 -0.817 RESID 302 (E): H 7.930 7.930 8.306 -0.376 RESID 303 (V): N 128.340 128.340 121.795 6.545 RESID 303 (V): HA 4.270 4.270 4.232 0.038 RESID 303 (V): CA 60.370 60.370 59.418 0.952 RESID 303 (V): CB 32.210 32.210 31.672 0.538 RESID 303 (V): H 8.800 8.800 8.281 0.518 RESID 304 (P): HA 4.480 4.480 4.512 -0.032 RESID 304 (P): CA 62.680 62.680 62.020 0.660 RESID 304 (P): CB 32.190 32.190 32.856 -0.666 RESID 305 (H): N 103.700 103.700 113.610 -9.910 RESID 305 (H): HA 4.240 4.240 4.178 0.062 RESID 305 (H): C 174.430 174.430 177.005 -2.575 RESID 305 (H): CA 58.230 58.230 57.762 0.468 RESID 305 (H): CB 27.640 27.640 27.190 0.450 RESID 305 (H): H 7.740 7.740 8.480 -0.740 RESID 306 (Q): N 114.530 114.530 118.537 -4.007 RESID 306 (Q): HA 4.070 4.070 4.006 0.064 RESID 306 (Q): CA 58.460 58.460 58.697 -0.237 RESID 306 (Q): CB 30.590 30.590 28.811 1.779 RESID 306 (Q): H 8.000 8.000 8.143 -0.143 RESID 307 (N): N 113.090 113.090 114.066 -0.976 RESID 307 (N): HA 4.690 4.690 4.843 -0.153 RESID 307 (N): C 175.530 175.530 174.969 0.561 RESID 307 (N): CA 52.730 52.730 53.060 -0.330 RESID 307 (N): CB 37.630 37.630 38.432 -0.802 RESID 307 (N): H 8.330 8.330 8.232 0.098 RESID 308 (R): N 119.530 119.530 120.932 -1.402 RESID 308 (R): HA 4.540 4.540 4.356 0.184 RESID 308 (R): CA 56.810 56.810 56.577 0.233 RESID 308 (R): CB 33.160 33.160 31.077 2.083 RESID 308 (R): H 7.140 7.140 7.690 -0.550 RESID 309 (A): HA 4.560 4.560 4.312 0.248 RESID 309 (A): C 176.610 176.610 177.016 -0.406 RESID 309 (A): CA 51.270 51.270 52.594 -1.324 RESID 309 (A): CB 18.860 18.860 19.192 -0.332 RESID 310 (D): N 117.610 117.610 118.979 -1.369 RESID 310 (D): HA 4.700 4.700 4.649 0.051 RESID 310 (D): C 176.680 176.680 177.039 -0.359 RESID 310 (D): CA 52.190 52.190 52.870 -0.680 RESID 310 (D): CB 41.620 41.620 40.700 0.919 RESID 310 (D): H 7.420 7.420 7.718 -0.298 RESID 311 (E): N 119.000 119.000 117.463 1.537 RESID 311 (E): HA 4.120 4.120 4.057 0.063 RESID 311 (E): C 177.840 177.840 178.621 -0.781 RESID 311 (E): H 9.640 9.640 8.719 0.921 RESID 312 (I): N 119.390 119.390 119.740 -0.350 RESID 312 (I): HA 3.570 3.570 3.741 -0.171 RESID 312 (I): C 177.330 177.330 177.824 -0.494 RESID 312 (I): CA 63.630 63.630 64.424 -0.793 RESID 312 (I): CB 35.890 35.890 37.543 -1.653 RESID 312 (I): H 7.400 7.400 7.425 -0.025 RESID 313 (G): N 107.930 107.930 108.581 -0.651 RESID 313 (G): C 176.100 176.100 175.918 0.182 RESID 313 (G): CA 47.020 47.020 47.293 -0.273 RESID 313 (G): H 7.480 7.480 7.928 -0.448 RESID 314 (I): N 121.610 121.610 122.566 -0.956 RESID 314 (I): HA 3.630 3.630 3.677 -0.047 RESID 314 (I): C 187.930 187.930 177.597 10.333 RESID 314 (I): CA 65.020 65.020 65.044 -0.024 RESID 314 (I): CB 37.570 37.570 37.974 -0.404 RESID 314 (I): H 7.570 7.570 7.560 0.010 RESID 315 (L): N 121.650 121.650 120.835 0.815 RESID 315 (L): HA 4.170 4.170 3.965 0.205 RESID 315 (L): C 178.460 178.460 178.349 0.111 RESID 315 (L): CA 57.790 57.790 57.944 -0.154 RESID 315 (L): CB 41.540 41.540 41.510 0.030 RESID 315 (L): H 7.580 7.580 7.837 -0.257 RESID 316 (A): N 122.590 122.590 121.173 1.417 RESID 316 (A): HA 3.810 3.810 3.895 -0.085 RESID 316 (A): C 179.600 179.600 179.600 0.000 RESID 316 (A): CA 55.880 55.880 55.305 0.575 RESID 316 (A): CB 19.650 19.650 18.171 1.479 RESID 316 (A): H 8.790 8.790 8.114 0.676 RESID 317 (K): N 116.630 116.630 118.850 -2.220 RESID 317 (K): HA 3.930 3.930 3.914 0.016 RESID 317 (K): C 179.780 179.780 179.117 0.663 RESID 317 (K): CA 60.540 60.540 59.497 1.043 RESID 317 (K): CB 32.670 32.670 32.211 0.459 RESID 317 (K): H 8.500 8.500 7.992 0.508 RESID 318 (S): N 118.440 118.440 116.131 2.309 RESID 318 (S): HA 4.400 4.400 4.189 0.211 RESID 318 (S): C 176.730 176.730 176.492 0.238 RESID 318 (S): CA 62.450 62.450 62.288 0.162 RESID 318 (S): CB 62.980 62.980 62.864 0.116 RESID 318 (S): H 8.070 8.070 7.760 0.310 RESID 319 (I): N 125.300 125.300 121.832 3.468 RESID 319 (I): HA 3.570 3.570 3.512 0.058 RESID 319 (I): C 177.190 177.190 177.513 -0.323 RESID 319 (I): CA 65.220 65.220 65.262 -0.042 RESID 319 (I): CB 37.120 37.120 37.656 -0.536 RESID 319 (I): H 8.250 8.250 7.558 0.692 RESID 320 (E): N 122.800 122.800 120.218 2.582 RESID 320 (E): HA 4.570 4.570 3.892 0.678 RESID 320 (E): C 177.880 177.880 178.682 -0.802 RESID 320 (E): CA 58.270 58.270 59.470 -1.200 RESID 320 (E): CB 27.940 27.940 29.206 -1.266 RESID 320 (E): H 8.090 8.090 8.087 0.003 RESID 321 (R): N 119.530 119.530 119.336 0.194 RESID 321 (R): HA 3.960 3.960 4.024 -0.064 RESID 321 (R): C 178.090 178.090 178.940 -0.850 RESID 321 (R): CA 60.230 60.230 59.295 0.935 RESID 321 (R): CB 30.060 30.060 30.113 -0.053 RESID 321 (R): H 7.980 7.980 7.837 0.143 RESID 322 (L): N 121.220 121.220 121.272 -0.052 RESID 322 (L): HA 4.220 4.220 4.076 0.144 RESID 322 (L): C 177.870 177.870 178.453 -0.583 RESID 322 (L): CA 58.130 58.130 57.749 0.381 RESID 322 (L): CB 40.970 40.970 41.820 -0.850 RESID 322 (L): H 7.910 7.910 7.942 -0.032 RESID 323 (R): N 122.150 122.150 118.723 3.427 RESID 323 (R): HA 3.650 3.650 3.843 -0.193 RESID 323 (R): C 177.910 177.910 178.458 -0.548 RESID 323 (R): CA 60.830 60.830 59.925 0.905 RESID 323 (R): CB 30.530 30.530 30.160 0.370 RESID 323 (R): H 9.060 9.060 8.058 1.002 RESID 324 (R): N 115.770 115.770 118.563 -2.793 RESID 324 (R): HA 3.890 3.890 4.010 -0.120 RESID 324 (R): C 179.520 179.520 178.282 1.238 RESID 324 (R): CA 60.070 60.070 59.643 0.427 RESID 324 (R): CB 30.240 30.240 30.293 -0.053 RESID 324 (R): H 8.420 8.420 8.197 0.223 RESID 325 (S): N 117.170 117.170 116.029 1.141 RESID 325 (S): HA 4.370 4.370 4.193 0.177 RESID 325 (S): C 176.900 176.900 176.757 0.143 RESID 325 (S): CA 61.770 61.770 61.947 -0.176 RESID 325 (S): CB 63.050 63.050 62.687 0.363 RESID 325 (S): H 8.070 8.070 8.014 0.056 RESID 326 (L): N 122.110 122.110 123.141 -1.031 RESID 326 (L): HA 4.170 4.170 3.955 0.215 RESID 326 (L): C 180.130 180.130 178.689 1.441 RESID 326 (L): CA 57.810 57.810 57.983 -0.173 RESID 326 (L): CB 41.810 41.810 41.635 0.175 RESID 326 (L): H 8.830 8.830 7.724 1.106 RESID 327 (K): N 121.730 121.730 119.162 2.568 RESID 327 (K): HA 4.000 4.000 3.845 0.155 RESID 327 (K): C 177.690 177.690 178.664 -0.974 RESID 327 (K): CA 59.350 59.350 59.652 -0.302 RESID 327 (K): CB 32.020 32.020 32.132 -0.112 RESID 327 (K): H 8.430 8.430 7.709 0.721 RESID 328 (Q): N 119.590 119.590 119.347 0.243 RESID 328 (Q): HA 4.080 4.080 4.042 0.038 RESID 328 (Q): C 177.960 177.960 178.426 -0.466 RESID 328 (Q): CA 58.810 58.810 58.830 -0.020 RESID 328 (Q): CB 28.350 28.350 28.666 -0.316 RESID 328 (Q): H 7.960 7.960 7.865 0.095 RESID 329 (L): N 119.180 119.180 120.620 -1.440 RESID 329 (L): HA 4.150 4.150 4.019 0.131 RESID 329 (L): C 179.580 179.580 178.313 1.267 RESID 329 (L): CA 58.080 58.080 57.727 0.353 RESID 329 (L): CB 42.230 42.230 41.554 0.675 RESID 329 (L): H 8.100 8.100 7.960 0.140 RESID 330 (A): N 122.110 122.110 121.766 0.344 RESID 330 (A): HA 4.120 4.120 3.927 0.193 RESID 330 (A): C 180.530 180.530 179.539 0.991 RESID 330 (A): CA 55.170 55.170 55.506 -0.336 RESID 330 (A): CB 17.850 17.850 17.971 -0.121 RESID 330 (A): H 7.850 7.850 7.997 -0.147 RESID 331 (D): N 121.540 121.540 119.004 2.536 RESID 331 (D): HA 4.500 4.500 4.372 0.128 RESID 331 (D): C 179.080 179.080 178.483 0.597 RESID 331 (D): CA 57.480 57.480 57.349 0.131 RESID 331 (D): CB 40.040 40.040 40.217 -0.177 RESID 331 (D): H 8.460 8.460 7.937 0.523 RESID 332 (D): N 121.800 121.800 120.508 1.292 RESID 332 (D): HA 4.440 4.440 4.419 0.021 RESID 332 (D): C 179.100 179.100 178.489 0.611 RESID 332 (D): CA 57.550 57.550 57.353 0.197 RESID 332 (D): CB 40.210 40.210 40.567 -0.357 RESID 332 (D): H 8.760 8.760 8.128 0.632 RESID 333 (R): N 121.330 121.330 120.275 1.055 RESID 333 (R): HA 4.080 4.080 4.036 0.044 RESID 333 (R): C 178.180 178.180 178.478 -0.298 RESID 333 (R): CA 60.140 60.140 59.647 0.493 RESID 333 (R): CB 30.180 30.180 30.363 -0.183 RESID 333 (R): H 8.230 8.230 8.131 0.099 RESID 334 (T): N 116.080 116.080 116.469 -0.389 RESID 334 (T): HA 3.950 3.950 4.047 -0.097 RESID 334 (T): C 176.690 176.690 176.651 0.039 RESID 334 (T): CA 66.830 66.830 66.662 0.168 RESID 334 (T): CB 68.670 68.670 68.679 -0.009 RESID 334 (T): H 8.070 8.070 7.870 0.200 RESID 335 (L): N 122.820 122.820 121.709 1.111 RESID 335 (L): HA 4.140 4.140 4.009 0.131 RESID 335 (L): C 180.040 180.040 178.787 1.253 RESID 335 (L): CA 57.860 57.860 57.778 0.082 RESID 335 (L): CB 41.890 41.890 41.570 0.320 RESID 335 (L): H 7.780 7.780 7.826 -0.046 RESID 336 (L): N 122.200 122.200 120.426 1.774 RESID 336 (L): HA 4.110 4.110 3.994 0.116 RESID 336 (L): C 179.360 179.360 178.611 0.749 RESID 336 (L): CA 58.030 58.030 58.011 0.019 RESID 336 (L): CB 42.040 42.040 41.858 0.182 RESID 336 (L): H 8.200 8.200 8.019 0.181 RESID 337 (M): N 117.140 117.140 117.983 -0.843 RESID 337 (M): HA 4.160 4.160 4.098 0.062 RESID 337 (M): C 177.000 177.000 178.508 -1.508 RESID 337 (M): CA 58.020 58.020 59.624 -1.604 RESID 337 (M): CB 31.960 31.960 32.391 -0.431 RESID 337 (M): H 8.340 8.340 8.020 0.320 RESID 338 (A): N 122.850 122.850 121.384 1.466 RESID 338 (A): HA 4.130 4.130 4.110 0.020 RESID 338 (A): C 180.420 180.420 179.544 0.876 RESID 338 (A): CA 55.050 55.050 55.102 -0.052 RESID 338 (A): CB 18.030 18.030 18.102 -0.072 RESID 338 (A): H 8.030 8.030 7.896 0.134 RESID 339 (G): N 107.140 107.140 107.113 0.027 RESID 339 (G): C 175.240 175.240 176.206 -0.966 RESID 339 (G): CA 47.190 47.190 47.272 -0.082 RESID 339 (G): H 8.010 8.010 8.024 -0.014 RESID 340 (V): N 121.560 121.560 122.649 -1.089 RESID 340 (V): HA 3.810 3.810 3.845 -0.035 RESID 340 (V): C 176.960 176.960 178.475 -1.515 RESID 340 (V): CA 65.770 65.770 64.797 0.973 RESID 340 (V): CB 31.920 31.920 31.211 0.709 RESID 340 (V): H 8.070 8.070 8.004 0.066 RESID 341 (S): N 112.890 112.890 115.363 -2.473 RESID 341 (S): HA 3.980 3.980 4.135 -0.155 RESID 341 (S): C 175.860 175.860 176.573 -0.713 RESID 341 (S): CA 61.430 61.430 62.429 -0.999 RESID 341 (S): CB 63.090 63.090 63.004 0.086 RESID 341 (S): H 7.840 7.840 8.186 -0.346 RESID 342 (H): N 119.110 119.110 121.168 -2.058 RESID 342 (H): HA 3.930 3.930 4.257 -0.327 RESID 342 (H): C 177.780 177.780 177.042 0.738 RESID 342 (H): CA 59.360 59.360 59.940 -0.580 RESID 342 (H): CB 29.980 29.980 30.206 -0.227 RESID 342 (H): H 7.700 7.700 7.825 -0.125 RESID 343 (D): N 120.910 120.910 119.453 1.457 RESID 343 (D): HA 4.460 4.460 4.431 0.029 RESID 343 (D): C 178.470 178.470 179.118 -0.648 RESID 343 (D): CA 57.280 57.280 57.242 0.038 RESID 343 (D): CB 39.910 39.910 40.579 -0.669 RESID 343 (D): H 8.740 8.740 8.076 0.664 RESID 344 (L): N 118.330 118.330 119.701 -1.371 RESID 344 (L): HA 4.210 4.210 4.122 0.088 RESID 344 (L): C 177.010 177.010 178.073 -1.063 RESID 344 (L): CA 56.900 56.900 56.687 0.213 RESID 344 (L): CB 43.220 43.220 41.733 1.487 RESID 344 (L): H 8.280 8.280 8.034 0.246 RESID 345 (R): N 114.530 114.530 119.149 -4.619 RESID 345 (R): HA 3.940 3.940 3.936 0.004 RESID 345 (R): C 178.840 178.840 177.839 1.001 RESID 345 (R): CA 59.550 59.550 59.794 -0.244 RESID 345 (R): CB 30.240 30.240 29.938 0.302 RESID 345 (R): H 7.470 7.470 7.829 -0.359 RESID 346 (T): N 115.740 115.740 115.430 0.310 RESID 346 (T): HA 4.380 4.380 4.110 0.270 RESID 346 (T): CA 66.650 66.650 68.499 -1.849 RESID 346 (T): CB 69.090 69.090 66.828 2.262 RESID 346 (T): H 7.590 7.590 7.455 0.135 RESID 347 (P): HA 3.960 3.960 4.238 -0.278 RESID 347 (P): CA 59.580 59.580 65.842 -6.262 RESID 347 (P): CB 31.380 31.380 31.256 0.124 RESID 348 (L): N 114.940 114.940 118.615 -3.675 RESID 348 (L): HA 3.950 3.950 3.940 0.010 RESID 348 (L): C 179.120 179.120 179.418 -0.298 RESID 348 (L): CA 58.450 58.450 58.147 0.303 RESID 348 (L): CB 41.360 41.360 41.526 -0.166 RESID 348 (L): H 6.890 6.890 7.535 -0.645 RESID 349 (T): N 116.280 116.280 114.815 1.465 RESID 349 (T): HA 3.930 3.930 3.934 -0.004 RESID 349 (T): C 176.100 176.100 176.641 -0.541 RESID 349 (T): CA 66.760 66.760 66.515 0.245 RESID 349 (T): CB 68.770 68.770 68.264 0.506 RESID 349 (T): H 8.150 8.150 7.945 0.205 RESID 350 (R): N 121.320 121.320 121.473 -0.153 RESID 350 (R): C 180.130 180.130 178.748 1.382 RESID 350 (R): CA 61.030 61.030 59.733 1.298 RESID 350 (R): CB 30.930 30.930 30.060 0.870 RESID 350 (R): H 7.550 7.550 7.683 -0.133 RESID 351 (I): N 122.390 122.390 119.421 2.969 RESID 351 (I): HA 3.720 3.720 3.657 0.063 RESID 351 (I): C 177.070 177.070 177.769 -0.699 RESID 351 (I): CA 65.960 65.960 65.025 0.935 RESID 351 (I): CB 37.600 37.600 37.444 0.156 RESID 351 (I): H 8.090 8.090 7.906 0.184 RESID 352 (R): N 120.450 120.450 121.038 -0.588 RESID 352 (R): CA 59.340 59.340 59.752 -0.412 RESID 352 (R): H 7.760 7.760 7.600 0.160 RESID 354 (A): HA 4.140 4.140 4.061 0.079 RESID 354 (A): C 180.620 180.620 179.856 0.764 RESID 354 (A): CA 55.150 55.150 54.735 0.415 RESID 354 (A): CB 17.860 17.860 18.779 -0.919 RESID 355 (T): N 107.520 107.520 113.646 -6.126 RESID 355 (T): HA 4.040 4.040 3.987 0.053 RESID 355 (T): C 177.250 177.250 177.107 0.143 RESID 355 (T): CA 65.160 65.160 65.202 -0.042 RESID 355 (T): CB 68.960 68.960 68.000 0.960 RESID 355 (T): H 7.970 7.970 7.941 0.029 RESID 356 (E): N 120.490 120.490 121.331 -0.841 RESID 356 (E): HA 4.090 4.090 4.077 0.013 RESID 356 (E): C 177.280 177.280 178.035 -0.755 RESID 356 (E): CA 58.020 58.020 58.637 -0.617 RESID 356 (E): CB 36.360 36.360 29.116 7.244 RESID 356 (E): H 7.390 7.390 7.807 -0.417 RESID 357 (M): N 115.660 115.660 116.078 -0.418 RESID 357 (M): CA 55.030 55.030 55.223 -0.193 RESID 357 (M): CB 32.660 32.660 33.496 -0.836 RESID 357 (M): H 7.500 7.500 7.499 0.001 RESID 358 (M): N 119.470 119.470 119.233 0.237 RESID 358 (M): HA 3.970 3.970 4.397 -0.427 RESID 358 (M): CA 57.260 57.260 55.668 1.592 RESID 358 (M): CB 33.940 33.940 33.468 0.472 RESID 358 (M): H 7.010 7.010 7.447 -0.437 RESID 362 (D): N 118.710 118.710 117.116 1.594 RESID 362 (D): HA 5.100 5.100 4.446 0.654 RESID 362 (D): C 176.740 176.740 176.602 0.138 RESID 362 (D): CA 53.680 53.680 52.876 0.804 RESID 362 (D): CB 40.930 40.930 40.991 -0.061 RESID 362 (D): H 7.620 7.620 7.583 0.037 RESID 363 (G): N 110.380 110.380 108.890 1.490 RESID 363 (G): CA 47.880 47.880 47.587 0.293 RESID 363 (G): H 7.930 7.930 8.093 -0.163 RESID 364 (Y): HA 4.690 4.690 4.667 0.023 RESID 364 (Y): C 177.610 177.610 177.619 -0.009 RESID 364 (Y): CA 58.360 58.360 58.473 -0.113 RESID 364 (Y): CB 41.800 41.800 36.829 4.971 RESID 365 (L): N 123.910 123.910 121.134 2.776 RESID 365 (L): HA 3.920 3.920 3.935 -0.015 RESID 365 (L): C 178.180 178.180 178.916 -0.736 RESID 365 (L): CA 56.730 56.730 57.191 -0.460 RESID 365 (L): CB 41.930 41.930 41.476 0.454 RESID 365 (L): H 7.090 7.090 7.145 -0.055 RESID 366 (A): N 122.990 122.990 121.737 1.253 RESID 366 (A): HA 3.840 3.840 3.948 -0.108 RESID 366 (A): C 179.610 179.610 179.728 -0.118 RESID 366 (A): CA 55.240 55.240 54.935 0.305 RESID 366 (A): CB 18.420 18.420 18.240 0.180 RESID 366 (A): H 7.880 7.880 7.582 0.298 RESID 367 (E): N 116.920 116.920 118.803 -1.883 RESID 367 (E): HA 4.010 4.010 3.930 0.080 RESID 367 (E): CA 59.420 59.420 59.509 -0.089 RESID 367 (E): CB 29.620 29.620 29.548 0.072 RESID 367 (E): H 8.110 8.110 8.211 -0.101 RESID 368 (S): N 115.550 115.550 116.334 -0.784 RESID 368 (S): HA 4.010 4.010 4.197 -0.187 RESID 368 (S): C 176.360 176.360 176.687 -0.327 RESID 368 (S): CA 61.780 61.780 62.316 -0.535 RESID 368 (S): CB 63.080 63.080 63.016 0.064 RESID 368 (S): H 7.530 7.530 7.849 -0.319 RESID 369 (I): N 121.690 121.690 122.636 -0.946 RESID 369 (I): HA 3.820 3.820 3.890 -0.070 RESID 369 (I): CA 65.470 65.470 64.894 0.576 RESID 369 (I): CB 38.110 38.110 37.649 0.461 RESID 369 (I): H 8.380 8.380 7.833 0.547 RESID 370 (N): N 117.610 117.610 118.187 -0.577 RESID 370 (N): HA 4.320 4.320 4.381 -0.061 RESID 370 (N): CA 57.520 57.520 56.428 1.092 RESID 370 (N): CB 38.570 38.570 37.877 0.693 RESID 370 (N): H 8.240 8.240 8.133 0.107 RESID 371 (K): N 121.310 121.310 120.953 0.357 RESID 371 (K): H 7.930 7.930 7.867 0.063 RESID 372 (D): C 179.300 179.300 179.018 0.282 RESID 373 (I): N 122.910 122.910 120.265 2.645 RESID 373 (I): HA 3.630 3.630 3.610 0.020 RESID 373 (I): C 178.330 178.330 177.895 0.435 RESID 373 (I): CA 65.050 65.050 65.372 -0.322 RESID 373 (I): CB 37.010 37.010 37.760 -0.750 RESID 373 (I): H 8.690 8.690 7.887 0.803 RESID 374 (E): N 120.310 120.310 119.708 0.602 RESID 374 (E): HA 4.120 4.120 3.934 0.186 RESID 374 (E): C 179.740 179.740 179.284 0.456 RESID 374 (E): CA 59.570 59.570 59.917 -0.347 RESID 374 (E): CB 28.910 28.910 29.215 -0.305 RESID 374 (E): H 8.030 8.030 7.917 0.113 RESID 375 (E): N 121.960 121.960 119.773 2.187 RESID 375 (E): HA 4.140 4.140 4.053 0.087 RESID 375 (E): C 178.810 178.810 178.816 -0.006 RESID 375 (E): CA 59.830 59.830 59.078 0.752 RESID 375 (E): CB 29.220 29.220 29.494 -0.274 RESID 375 (E): H 8.050 8.050 7.987 0.063 RESID 376 (C): N 117.240 117.240 118.642 -1.402 RESID 376 (C): HA 3.980 3.980 4.072 -0.092 RESID 376 (C): CA 64.720 64.720 63.410 1.310 RESID 376 (C): CB 27.120 27.120 27.313 -0.193 RESID 376 (C): H 8.140 8.140 8.028 0.112 RESID 377 (N): N 117.140 117.140 118.667 -1.527 RESID 377 (N): HA 4.200 4.200 4.418 -0.218 RESID 377 (N): C 179.750 179.750 177.201 2.549 RESID 377 (N): CA 56.570 56.570 56.506 0.064 RESID 377 (N): CB 38.420 38.420 38.422 -0.002 RESID 377 (N): H 8.450 8.450 8.130 0.320 RESID 378 (A): N 122.800 122.800 122.644 0.156 RESID 378 (A): HA 4.130 4.130 4.082 0.048 RESID 378 (A): C 180.510 180.510 179.613 0.897 RESID 378 (A): CA 55.120 55.120 55.056 0.064 RESID 378 (A): CB 17.960 17.960 18.553 -0.593 RESID 378 (A): H 8.050 8.050 7.718 0.332 RESID 379 (I): N 120.320 120.320 119.221 1.099 RESID 379 (I): HA 3.810 3.810 3.652 0.158 RESID 379 (I): CA 64.560 64.560 65.823 -1.264 RESID 379 (I): CB 38.080 38.080 37.924 0.156 RESID 379 (I): H 7.990 7.990 7.648 0.342 RESID 381 (E): N 118.800 118.800 120.069 -1.269 RESID 381 (E): HA 3.970 3.970 3.885 0.085 RESID 381 (E): C 178.440 178.440 178.704 -0.264 RESID 381 (E): CA 59.260 59.260 59.665 -0.405 RESID 381 (E): CB 29.570 29.570 29.575 -0.005 RESID 381 (E): H 8.080 8.080 8.149 -0.069 RESID 382 (Q): N 117.000 117.000 119.162 -2.162 RESID 382 (Q): HA 4.050 4.050 4.101 -0.051 RESID 382 (Q): C 177.550 177.550 178.408 -0.858 RESID 382 (Q): CA 58.090 58.090 58.901 -0.812 RESID 382 (Q): CB 31.560 31.560 28.674 2.886 RESID 382 (Q): H 7.690 7.690 8.032 -0.342 RESID 383 (F): N 118.670 118.670 120.705 -2.035 RESID 383 (F): HA 4.490 4.490 4.220 0.270 RESID 383 (F): C 176.570 176.570 177.492 -0.922 RESID 383 (F): CA 59.700 59.700 61.363 -1.663 RESID 383 (F): CB 39.310 39.310 39.076 0.234 RESID 383 (F): H 7.990 7.990 7.874 0.116 RESID 384 (I): N 117.450 117.450 119.892 -2.442 RESID 384 (I): HA 3.730 3.730 3.550 0.180 RESID 384 (I): C 177.450 177.450 177.913 -0.463 RESID 384 (I): CA 63.570 63.570 65.160 -1.590 RESID 384 (I): CB 37.630 37.630 37.613 0.017 RESID 384 (I): H 7.900 7.900 7.855 0.045 RESID 385 (D): N 119.220 119.220 120.187 -0.967 RESID 385 (D): HA 4.450 4.450 4.446 0.004 RESID 385 (D): C 177.690 177.690 178.023 -0.333 RESID 385 (D): CA 56.370 56.370 57.422 -1.052 RESID 385 (D): CB 41.000 41.000 40.611 0.389 RESID 385 (D): H 7.730 7.730 7.984 -0.254 RESID 386 (Y): N 117.910 117.910 119.430 -1.520 RESID 386 (Y): HA 4.480 4.480 4.169 0.311 RESID 386 (Y): C 176.320 176.320 177.002 -0.682 RESID 386 (Y): CA 58.650 58.650 61.586 -2.936 RESID 386 (Y): CB 38.660 38.660 38.953 -0.293 RESID 386 (Y): H 7.730 7.730 7.837 -0.107 RESID 387 (L): N 120.380 120.380 118.214 2.166 RESID 387 (L): HA 4.210 4.210 4.055 0.155 RESID 387 (L): C 175.900 175.900 177.909 -2.009 RESID 387 (L): CA 55.240 55.240 56.229 -0.989 RESID 387 (L): CB 42.100 42.100 42.438 -0.338 RESID 387 (L): H 7.600 7.600 7.640 -0.040 N HA C CA CB H RESID 283 (P): ----- -0.236 ----- 0.419 -0.298 ----- RESID 284 (I): -3.685 -0.145 ----- -0.336 -0.922 0.366 RESID 286 (E): ----- ----- 1.379 0.188 -0.190 ----- RESID 287 (L): 0.743 0.048 -0.804 0.147 -0.561 0.132 RESID 288 (S): 3.187 -0.170 -1.026 0.645 -0.176 0.279 RESID 289 (N): -0.533 -0.150 0.052 0.058 0.276 0.435 RESID 290 (T): 0.369 -0.173 -0.444 1.412 -0.181 0.075 RESID 291 (F): 0.943 -0.147 -0.684 0.689 0.217 0.468 RESID 292 (D): -0.654 -0.127 -0.430 -0.043 -0.133 0.130 RESID 293 (K): -1.378 -0.007 0.547 0.307 -0.071 -0.164 RESID 294 (I): 2.405 -0.144 0.755 -0.210 0.452 -0.200 RESID 295 (A): 1.074 -0.273 -0.037 -0.147 -0.523 0.636 RESID 296 (E): -0.568 -0.050 -0.136 0.315 0.015 -0.303 RESID 297 (G): -1.626 ----- -0.415 -0.369 ----- -0.094 RESID 298 (N): 1.047 0.022 -0.847 0.421 -1.223 0.103 RESID 299 (L): -5.415 -0.253 -0.644 -0.156 -0.111 -0.509 RESID 300 (E): -3.205 -0.044 -0.652 -1.186 -0.921 -0.384 RESID 301 (A): -0.313 -0.245 -1.627 0.351 -0.737 -0.836 RESID 302 (E): -1.548 -0.274 0.310 0.475 -0.817 -0.376 RESID 303 (V): 6.545 0.038 ----- 0.952 0.538 0.518 RESID 304 (P): ----- -0.032 ----- 0.660 -0.666 ----- RESID 305 (H): -9.910 0.062 -2.575 0.468 0.450 -0.740 RESID 306 (Q): -4.007 0.064 ----- -0.237 1.779 -0.143 RESID 307 (N): -0.976 -0.153 0.561 -0.330 -0.802 0.098 RESID 308 (R): -1.402 0.184 ----- 0.233 2.083 -0.550 RESID 309 (A): ----- 0.248 -0.406 -1.324 -0.332 ----- RESID 310 (D): -1.369 0.051 -0.359 -0.680 0.919 -0.298 RESID 311 (E): 1.537 0.063 -0.781 ----- ----- 0.921 RESID 312 (I): -0.350 -0.171 -0.494 -0.793 -1.653 -0.025 RESID 313 (G): -0.651 ----- 0.182 -0.273 ----- -0.448 RESID 314 (I): -0.956 -0.047 10.333 -0.024 -0.404 0.010 RESID 315 (L): 0.815 0.205 0.111 -0.154 0.030 -0.257 RESID 316 (A): 1.417 -0.085 0.000 0.575 1.479 0.676 RESID 317 (K): -2.220 0.016 0.663 1.043 0.459 0.508 RESID 318 (S): 2.309 0.211 0.238 0.162 0.116 0.310 RESID 319 (I): 3.468 0.058 -0.323 -0.042 -0.536 0.692 RESID 320 (E): 2.582 0.678 -0.802 -1.200 -1.266 0.003 RESID 321 (R): 0.194 -0.064 -0.850 0.935 -0.053 0.143 RESID 322 (L): -0.052 0.144 -0.583 0.381 -0.850 -0.032 RESID 323 (R): 3.427 -0.193 -0.548 0.905 0.370 1.002 RESID 324 (R): -2.793 -0.120 1.238 0.427 -0.053 0.223 RESID 325 (S): 1.141 0.177 0.143 -0.176 0.363 0.056 RESID 326 (L): -1.031 0.215 1.441 -0.173 0.175 1.106 RESID 327 (K): 2.568 0.155 -0.974 -0.302 -0.112 0.721 RESID 328 (Q): 0.243 0.038 -0.466 -0.020 -0.316 0.095 RESID 329 (L): -1.440 0.131 1.267 0.353 0.675 0.140 RESID 330 (A): 0.344 0.193 0.991 -0.336 -0.121 -0.147 RESID 331 (D): 2.536 0.128 0.597 0.131 -0.177 0.523 RESID 332 (D): 1.292 0.021 0.611 0.197 -0.357 0.632 RESID 333 (R): 1.055 0.044 -0.298 0.493 -0.183 0.099 RESID 334 (T): -0.389 -0.097 0.039 0.168 -0.009 0.200 RESID 335 (L): 1.111 0.131 1.253 0.082 0.320 -0.046 RESID 336 (L): 1.774 0.116 0.749 0.019 0.182 0.181 RESID 337 (M): -0.843 0.062 -1.508 -1.604 -0.431 0.320 RESID 338 (A): 1.466 0.020 0.876 -0.052 -0.072 0.134 RESID 339 (G): 0.027 ----- -0.966 -0.082 ----- -0.014 RESID 340 (V): -1.089 -0.035 -1.515 0.973 0.709 0.066 RESID 341 (S): -2.473 -0.155 -0.713 -0.999 0.086 -0.346 RESID 342 (H): -2.058 -0.327 0.738 -0.580 -0.227 -0.125 RESID 343 (D): 1.457 0.029 -0.648 0.038 -0.669 0.664 RESID 344 (L): -1.371 0.088 -1.063 0.213 1.487 0.246 RESID 345 (R): -4.619 0.004 1.001 -0.244 0.302 -0.359 RESID 346 (T): 0.310 0.270 ----- -1.849 2.262 0.135 RESID 347 (P): ----- -0.278 ----- -6.262 0.124 ----- RESID 348 (L): -3.675 0.010 -0.298 0.303 -0.166 -0.645 RESID 349 (T): 1.465 -0.004 -0.541 0.245 0.506 0.205 RESID 350 (R): -0.153 ----- 1.382 1.298 0.870 -0.133 RESID 351 (I): 2.969 0.063 -0.699 0.935 0.156 0.184 RESID 352 (R): -0.588 ----- ----- -0.412 ----- 0.160 RESID 354 (A): ----- 0.079 0.764 0.415 -0.919 ----- RESID 355 (T): -6.126 0.053 0.143 -0.042 0.960 0.029 RESID 356 (E): -0.841 0.013 -0.755 -0.617 7.244 -0.417 RESID 357 (M): -0.418 ----- ----- -0.193 -0.836 0.001 RESID 358 (M): 0.237 -0.427 ----- 1.592 0.472 -0.437 RESID 362 (D): 1.594 0.654 0.138 0.804 -0.061 0.037 RESID 363 (G): 1.490 ----- ----- 0.293 ----- -0.163 RESID 364 (Y): ----- 0.023 -0.009 -0.113 4.971 ----- RESID 365 (L): 2.776 -0.015 -0.736 -0.460 0.454 -0.055 RESID 366 (A): 1.253 -0.108 -0.118 0.305 0.180 0.298 RESID 367 (E): -1.883 0.080 ----- -0.089 0.072 -0.101 RESID 368 (S): -0.784 -0.187 -0.327 -0.535 0.064 -0.319 RESID 369 (I): -0.946 -0.070 ----- 0.576 0.461 0.547 RESID 370 (N): -0.577 -0.061 ----- 1.092 0.693 0.107 RESID 371 (K): 0.357 ----- ----- ----- ----- 0.063 RESID 372 (D): ----- ----- 0.282 ----- ----- ----- RESID 373 (I): 2.645 0.020 0.435 -0.322 -0.750 0.803 RESID 374 (E): 0.602 0.186 0.456 -0.347 -0.305 0.113 RESID 375 (E): 2.187 0.087 -0.006 0.752 -0.274 0.063 RESID 376 (C): -1.402 -0.092 ----- 1.310 -0.193 0.112 RESID 377 (N): -1.527 -0.218 2.549 0.064 -0.002 0.320 RESID 378 (A): 0.156 0.048 0.897 0.064 -0.593 0.332 RESID 379 (I): 1.099 0.158 ----- -1.264 0.156 0.342 RESID 381 (E): -1.269 0.085 -0.264 -0.405 -0.005 -0.069 RESID 382 (Q): -2.162 -0.051 -0.858 -0.812 2.886 -0.342 RESID 383 (F): -2.035 0.270 -0.922 -1.663 0.234 0.116 RESID 384 (I): -2.442 0.180 -0.463 -1.590 0.017 0.045 RESID 385 (D): -0.967 0.004 -0.333 -1.052 0.389 -0.254 RESID 386 (Y): -1.520 0.311 -0.682 -2.936 -0.293 -0.107 RESID 387 (L): 2.166 0.155 -2.009 -0.989 -0.338 -0.040 DATA CS_STAT_INFO N RMS: 2.315 ppm Count: 91 Average Difference: 0.218 +/- 2.317 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 98 Average Difference: -0.043 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 1.433 ppm Count: 81 Average Difference: -0.006 +/- 1.442 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 97 Average Difference: 0.120 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 92 Average Difference: -0.187 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 91 Average Difference: -0.082 +/- 0.376 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.045 0.325 RESID 281 (T): CA 62.690 62.690 65.009 -2.319 RESID 281 (T): CB 69.730 69.730 68.861 0.869 RESID 283 (P): HA 4.170 4.170 4.146 0.024 RESID 283 (P): CA 66.080 66.080 65.601 0.479 RESID 283 (P): CB 30.910 30.910 31.214 -0.304 RESID 284 (I): N 115.300 115.300 118.991 -3.691 RESID 284 (I): HA 3.570 3.570 3.725 -0.155 RESID 284 (I): CA 64.830 64.830 65.149 -0.319 RESID 284 (I): CB 36.880 36.880 37.831 -0.951 RESID 284 (I): H 7.600 7.600 7.291 0.309 RESID 286 (E): C 180.810 180.810 179.452 1.358 RESID 286 (E): CA 59.930 59.930 59.941 -0.011 RESID 286 (E): CB 29.550 29.550 29.827 -0.277 RESID 287 (L): N 120.740 120.740 119.871 0.869 RESID 287 (L): HA 4.110 4.110 4.053 0.057 RESID 287 (L): C 178.410 178.410 179.380 -0.970 RESID 287 (L): CA 58.100 58.100 57.939 0.161 RESID 287 (L): CB 41.370 41.370 41.870 -0.500 RESID 287 (L): H 8.520 8.520 8.374 0.146 RESID 288 (S): N 118.110 118.110 116.155 1.955 RESID 288 (S): HA 4.100 4.100 4.268 -0.168 RESID 288 (S): C 175.880 175.880 176.918 -1.038 RESID 288 (S): CA 62.700 62.700 61.996 0.704 RESID 288 (S): CB 62.860 62.860 62.875 -0.015 RESID 288 (S): H 8.510 8.510 8.273 0.237 RESID 289 (N): N 119.190 119.190 120.211 -1.021 RESID 289 (N): HA 4.550 4.550 4.711 -0.161 RESID 289 (N): C 177.970 177.970 177.834 0.136 RESID 289 (N): CA 56.080 56.080 56.305 -0.225 RESID 289 (N): CB 38.410 38.410 38.459 -0.049 RESID 289 (N): H 8.430 8.430 7.975 0.455 RESID 290 (T): N 118.080 118.080 117.549 0.531 RESID 290 (T): HA 3.890 3.890 3.969 -0.079 RESID 290 (T): C 175.800 175.800 176.207 -0.407 RESID 290 (T): CA 67.860 67.860 67.284 0.576 RESID 290 (T): CB 68.140 68.140 68.722 -0.582 RESID 290 (T): H 7.920 7.920 7.916 0.004 RESID 291 (F): N 122.120 122.120 121.120 1.000 RESID 291 (F): HA 4.010 4.010 4.129 -0.119 RESID 291 (F): C 176.820 176.820 177.470 -0.650 RESID 291 (F): CA 62.940 62.940 62.130 0.810 RESID 291 (F): CB 38.690 38.690 38.539 0.151 RESID 291 (F): H 8.660 8.660 8.221 0.439 RESID 292 (D): N 118.920 118.920 119.669 -0.749 RESID 292 (D): HA 4.290 4.290 4.408 -0.118 RESID 292 (D): C 178.560 178.560 178.988 -0.428 RESID 292 (D): CA 57.720 57.720 57.765 -0.045 RESID 292 (D): CB 40.090 40.090 40.250 -0.160 RESID 292 (D): H 8.240 8.240 8.119 0.121 RESID 293 (K): N 118.360 118.360 119.781 -1.421 RESID 293 (K): HA 4.080 4.080 4.113 -0.033 RESID 293 (K): C 179.610 179.610 178.982 0.628 RESID 293 (K): CA 59.330 59.330 59.337 -0.007 RESID 293 (K): CB 32.270 32.270 32.518 -0.248 RESID 293 (K): H 7.510 7.510 7.667 -0.157 RESID 294 (I): N 122.110 122.110 120.026 2.084 RESID 294 (I): HA 3.610 3.610 3.757 -0.147 RESID 294 (I): C 179.460 179.460 178.682 0.778 RESID 294 (I): CA 65.020 65.020 65.136 -0.116 RESID 294 (I): CB 38.150 38.150 37.807 0.343 RESID 294 (I): H 7.830 7.830 8.050 -0.220 RESID 295 (A): N 123.760 123.760 122.719 1.041 RESID 295 (A): HA 3.850 3.850 4.102 -0.252 RESID 295 (A): C 178.980 178.980 179.088 -0.108 RESID 295 (A): CA 54.770 54.770 54.949 -0.179 RESID 295 (A): CB 17.810 17.810 18.275 -0.465 RESID 295 (A): H 8.850 8.850 8.113 0.737 RESID 296 (E): N 115.640 115.640 116.013 -0.373 RESID 296 (E): HA 4.260 4.260 4.263 -0.003 RESID 296 (E): C 176.660 176.660 176.931 -0.271 RESID 296 (E): CA 56.290 56.290 56.231 0.059 RESID 296 (E): CB 29.830 29.830 29.922 -0.092 RESID 296 (E): H 7.480 7.480 7.805 -0.325 RESID 297 (G): N 106.840 106.840 108.352 -1.512 RESID 297 (G): C 173.990 173.990 174.281 -0.291 RESID 297 (G): CA 45.090 45.090 45.313 -0.223 RESID 297 (G): H 7.830 7.830 7.941 -0.111 RESID 298 (N): N 119.860 119.860 118.930 0.930 RESID 298 (N): HA 4.890 4.890 4.854 0.036 RESID 298 (N): C 174.460 174.460 175.351 -0.891 RESID 298 (N): CA 51.670 51.670 51.480 0.190 RESID 298 (N): CB 36.830 36.830 38.097 -1.268 RESID 298 (N): H 8.190 8.190 8.103 0.087 RESID 299 (L): N 120.360 120.360 125.839 -5.479 RESID 299 (L): HA 4.120 4.120 4.390 -0.270 RESID 299 (L): C 176.110 176.110 176.960 -0.850 RESID 299 (L): CA 55.140 55.140 55.317 -0.177 RESID 299 (L): CB 41.060 41.060 41.590 -0.530 RESID 299 (L): H 7.960 7.960 8.573 -0.613 RESID 300 (E): N 115.540 115.540 119.934 -4.394 RESID 300 (E): HA 4.220 4.220 4.209 0.011 RESID 300 (E): C 176.020 176.020 176.490 -0.470 RESID 300 (E): CA 55.320 55.320 56.695 -1.375 RESID 300 (E): CB 29.410 29.410 30.048 -0.638 RESID 300 (E): H 7.820 7.820 8.231 -0.411 RESID 301 (A): N 123.500 123.500 123.644 -0.144 RESID 301 (A): HA 3.960 3.960 4.221 -0.261 RESID 301 (A): C 175.350 175.350 176.773 -1.423 RESID 301 (A): CA 52.540 52.540 52.335 0.205 RESID 301 (A): CB 18.860 18.860 19.547 -0.687 RESID 301 (A): H 6.790 6.790 7.713 -0.923 RESID 302 (E): N 120.330 120.330 122.207 -1.877 RESID 302 (E): HA 4.150 4.150 4.400 -0.250 RESID 302 (E): C 176.420 176.420 176.208 0.212 RESID 302 (E): CA 55.560 55.560 55.489 0.072 RESID 302 (E): CB 30.330 30.330 31.078 -0.748 RESID 302 (E): H 7.930 7.930 8.280 -0.350 RESID 303 (V): N 128.340 128.340 121.945 6.395 RESID 303 (V): HA 4.270 4.270 4.133 0.137 RESID 303 (V): CA 60.370 60.370 60.330 0.040 RESID 303 (V): CB 32.210 32.210 32.006 0.204 RESID 303 (V): H 8.800 8.800 8.359 0.441 RESID 304 (P): HA 4.480 4.480 4.401 0.079 RESID 304 (P): CA 62.680 62.680 62.529 0.151 RESID 304 (P): CB 32.190 32.190 32.486 -0.296 RESID 305 (H): N 103.700 103.700 113.627 -9.927 RESID 305 (H): HA 4.240 4.240 4.226 0.014 RESID 305 (H): C 174.430 174.430 176.878 -2.448 RESID 305 (H): CA 58.230 58.230 57.422 0.808 RESID 305 (H): CB 27.640 27.640 27.120 0.520 RESID 305 (H): H 7.740 7.740 8.423 -0.683 RESID 306 (Q): N 114.530 114.530 118.732 -4.202 RESID 306 (Q): HA 4.070 4.070 4.011 0.059 RESID 306 (Q): CA 58.460 58.460 58.561 -0.101 RESID 306 (Q): CB 30.590 30.590 28.638 1.952 RESID 306 (Q): H 8.000 8.000 8.243 -0.243 RESID 307 (N): N 113.090 113.090 114.575 -1.485 RESID 307 (N): HA 4.690 4.690 4.729 -0.039 RESID 307 (N): C 175.530 175.530 175.146 0.384 RESID 307 (N): CA 52.730 52.730 53.598 -0.868 RESID 307 (N): CB 37.630 37.630 38.452 -0.822 RESID 307 (N): H 8.330 8.330 8.235 0.095 RESID 308 (R): N 119.530 119.530 120.619 -1.089 RESID 308 (R): HA 4.540 4.540 4.265 0.275 RESID 308 (R): CA 56.810 56.810 56.876 -0.066 RESID 308 (R): CB 33.160 33.160 30.937 2.223 RESID 308 (R): H 7.140 7.140 7.663 -0.523 RESID 309 (A): HA 4.560 4.560 4.340 0.220 RESID 309 (A): C 176.610 176.610 176.951 -0.341 RESID 309 (A): CA 51.270 51.270 52.383 -1.113 RESID 309 (A): CB 18.860 18.860 19.387 -0.527 RESID 310 (D): N 117.610 117.610 119.170 -1.560 RESID 310 (D): HA 4.700 4.700 4.649 0.051 RESID 310 (D): C 176.680 176.680 177.062 -0.382 RESID 310 (D): CA 52.190 52.190 52.876 -0.686 RESID 310 (D): CB 41.620 41.620 40.674 0.946 RESID 310 (D): H 7.420 7.420 7.716 -0.296 RESID 311 (E): N 119.000 119.000 117.312 1.688 RESID 311 (E): HA 4.120 4.120 4.064 0.056 RESID 311 (E): C 177.840 177.840 178.586 -0.746 RESID 311 (E): H 9.640 9.640 8.723 0.917 RESID 312 (I): N 119.390 119.390 119.909 -0.519 RESID 312 (I): HA 3.570 3.570 3.740 -0.170 RESID 312 (I): C 177.330 177.330 177.788 -0.458 RESID 312 (I): CA 63.630 63.630 64.525 -0.895 RESID 312 (I): CB 35.890 35.890 37.596 -1.706 RESID 312 (I): H 7.400 7.400 7.563 -0.163 RESID 313 (G): N 107.930 107.930 108.526 -0.596 RESID 313 (G): C 176.100 176.100 175.912 0.188 RESID 313 (G): CA 47.020 47.020 47.297 -0.277 RESID 313 (G): H 7.480 7.480 7.885 -0.405 RESID 314 (I): N 121.610 121.610 122.554 -0.944 RESID 314 (I): HA 3.630 3.630 3.680 -0.050 RESID 314 (I): C 187.930 187.930 177.579 10.351 RESID 314 (I): CA 65.020 65.020 65.098 -0.078 RESID 314 (I): CB 37.570 37.570 37.985 -0.415 RESID 314 (I): H 7.570 7.570 7.558 0.012 RESID 315 (L): N 121.650 121.650 120.809 0.841 RESID 315 (L): HA 4.170 4.170 3.965 0.205 RESID 315 (L): C 178.460 178.460 178.333 0.127 RESID 315 (L): CA 57.790 57.790 57.930 -0.140 RESID 315 (L): CB 41.540 41.540 41.523 0.017 RESID 315 (L): H 7.580 7.580 7.883 -0.303 RESID 316 (A): N 122.590 122.590 121.179 1.411 RESID 316 (A): HA 3.810 3.810 3.888 -0.078 RESID 316 (A): C 179.600 179.600 179.552 0.048 RESID 316 (A): CA 55.880 55.880 55.332 0.548 RESID 316 (A): CB 19.650 19.650 18.171 1.479 RESID 316 (A): H 8.790 8.790 8.140 0.649 RESID 317 (K): N 116.630 116.630 118.845 -2.215 RESID 317 (K): HA 3.930 3.930 3.919 0.011 RESID 317 (K): C 179.780 179.780 179.238 0.542 RESID 317 (K): CA 60.540 60.540 59.540 1.000 RESID 317 (K): CB 32.670 32.670 32.166 0.504 RESID 317 (K): H 8.500 8.500 7.888 0.612 RESID 318 (S): N 118.440 118.440 116.080 2.360 RESID 318 (S): HA 4.400 4.400 4.186 0.214 RESID 318 (S): C 176.730 176.730 176.647 0.083 RESID 318 (S): CA 62.450 62.450 62.262 0.188 RESID 318 (S): CB 62.980 62.980 62.987 -0.007 RESID 318 (S): H 8.070 8.070 7.667 0.403 RESID 319 (I): N 125.300 125.300 121.718 3.582 RESID 319 (I): HA 3.570 3.570 3.548 0.022 RESID 319 (I): C 177.190 177.190 177.528 -0.338 RESID 319 (I): CA 65.220 65.220 65.361 -0.141 RESID 319 (I): CB 37.120 37.120 37.620 -0.500 RESID 319 (I): H 8.250 8.250 7.602 0.648 RESID 320 (E): N 122.800 122.800 120.230 2.570 RESID 320 (E): HA 4.570 4.570 3.895 0.675 RESID 320 (E): C 177.880 177.880 178.687 -0.807 RESID 320 (E): CA 58.270 58.270 59.294 -1.024 RESID 320 (E): CB 27.940 27.940 29.090 -1.150 RESID 320 (E): H 8.090 8.090 8.107 -0.017 RESID 321 (R): N 119.530 119.530 119.252 0.278 RESID 321 (R): HA 3.960 3.960 4.031 -0.071 RESID 321 (R): C 178.090 178.090 178.926 -0.836 RESID 321 (R): CA 60.230 60.230 59.282 0.948 RESID 321 (R): CB 30.060 30.060 30.118 -0.058 RESID 321 (R): H 7.980 7.980 7.810 0.170 RESID 322 (L): N 121.220 121.220 121.341 -0.121 RESID 322 (L): HA 4.220 4.220 4.074 0.146 RESID 322 (L): C 177.870 177.870 178.492 -0.622 RESID 322 (L): CA 58.130 58.130 57.722 0.408 RESID 322 (L): CB 40.970 40.970 41.813 -0.843 RESID 322 (L): H 7.910 7.910 7.950 -0.040 RESID 323 (R): N 122.150 122.150 118.672 3.478 RESID 323 (R): HA 3.650 3.650 3.845 -0.195 RESID 323 (R): C 177.910 177.910 178.467 -0.557 RESID 323 (R): CA 60.830 60.830 59.947 0.883 RESID 323 (R): CB 30.530 30.530 30.172 0.358 RESID 323 (R): H 9.060 9.060 8.131 0.929 RESID 324 (R): N 115.770 115.770 119.114 -3.344 RESID 324 (R): HA 3.890 3.890 3.996 -0.106 RESID 324 (R): C 179.520 179.520 178.431 1.089 RESID 324 (R): CA 60.070 60.070 59.659 0.411 RESID 324 (R): CB 30.240 30.240 30.238 0.001 RESID 324 (R): H 8.420 8.420 8.133 0.287 RESID 325 (S): N 117.170 117.170 115.927 1.243 RESID 325 (S): HA 4.370 4.370 4.174 0.196 RESID 325 (S): C 176.900 176.900 176.853 0.047 RESID 325 (S): CA 61.770 61.770 61.479 0.291 RESID 325 (S): CB 63.050 63.050 62.941 0.109 RESID 325 (S): H 8.070 8.070 8.030 0.040 RESID 326 (L): N 122.110 122.110 123.409 -1.299 RESID 326 (L): HA 4.170 4.170 3.974 0.196 RESID 326 (L): C 180.130 180.130 178.685 1.445 RESID 326 (L): CA 57.810 57.810 57.804 0.006 RESID 326 (L): CB 41.810 41.810 41.678 0.132 RESID 326 (L): H 8.830 8.830 7.864 0.966 RESID 327 (K): N 121.730 121.730 119.139 2.591 RESID 327 (K): HA 4.000 4.000 3.847 0.153 RESID 327 (K): C 177.690 177.690 178.670 -0.980 RESID 327 (K): CA 59.350 59.350 59.639 -0.289 RESID 327 (K): CB 32.020 32.020 32.125 -0.105 RESID 327 (K): H 8.430 8.430 7.689 0.741 RESID 328 (Q): N 119.590 119.590 119.413 0.177 RESID 328 (Q): HA 4.080 4.080 4.043 0.037 RESID 328 (Q): C 177.960 177.960 178.462 -0.502 RESID 328 (Q): CA 58.810 58.810 58.837 -0.027 RESID 328 (Q): CB 28.350 28.350 28.672 -0.322 RESID 328 (Q): H 7.960 7.960 7.873 0.087 RESID 329 (L): N 119.180 119.180 120.640 -1.460 RESID 329 (L): HA 4.150 4.150 4.020 0.130 RESID 329 (L): C 179.580 179.580 178.310 1.270 RESID 329 (L): CA 58.080 58.080 57.724 0.356 RESID 329 (L): CB 42.230 42.230 41.547 0.683 RESID 329 (L): H 8.100 8.100 7.947 0.153 RESID 330 (A): N 122.110 122.110 121.709 0.401 RESID 330 (A): HA 4.120 4.120 3.925 0.195 RESID 330 (A): C 180.530 180.530 179.542 0.988 RESID 330 (A): CA 55.170 55.170 55.473 -0.303 RESID 330 (A): CB 17.850 17.850 17.976 -0.126 RESID 330 (A): H 7.850 7.850 7.964 -0.114 RESID 331 (D): N 121.540 121.540 118.750 2.790 RESID 331 (D): HA 4.500 4.500 4.319 0.181 RESID 331 (D): C 179.080 179.080 178.249 0.831 RESID 331 (D): CA 57.480 57.480 57.713 -0.233 RESID 331 (D): CB 40.040 40.040 40.278 -0.238 RESID 331 (D): H 8.460 8.460 7.864 0.596 RESID 332 (D): N 121.800 121.800 120.351 1.449 RESID 332 (D): HA 4.440 4.440 4.379 0.061 RESID 332 (D): C 179.100 179.100 178.369 0.731 RESID 332 (D): CA 57.550 57.550 57.084 0.466 RESID 332 (D): CB 40.210 40.210 41.144 -0.934 RESID 332 (D): H 8.760 8.760 7.989 0.771 RESID 333 (R): N 121.330 121.330 119.435 1.895 RESID 333 (R): HA 4.080 4.080 4.069 0.011 RESID 333 (R): C 178.180 178.180 178.721 -0.541 RESID 333 (R): CA 60.140 60.140 59.574 0.566 RESID 333 (R): CB 30.180 30.180 30.309 -0.129 RESID 333 (R): H 8.230 8.230 8.028 0.202 RESID 334 (T): N 116.080 116.080 116.517 -0.437 RESID 334 (T): HA 3.950 3.950 4.095 -0.145 RESID 334 (T): C 176.690 176.690 176.753 -0.063 RESID 334 (T): CA 66.830 66.830 66.575 0.255 RESID 334 (T): CB 68.670 68.670 68.405 0.265 RESID 334 (T): H 8.070 8.070 7.890 0.180 RESID 335 (L): N 122.820 122.820 121.627 1.193 RESID 335 (L): HA 4.140 4.140 4.016 0.124 RESID 335 (L): C 180.040 180.040 178.900 1.140 RESID 335 (L): CA 57.860 57.860 57.838 0.022 RESID 335 (L): CB 41.890 41.890 41.574 0.316 RESID 335 (L): H 7.780 7.780 7.805 -0.025 RESID 336 (L): N 122.200 122.200 120.349 1.851 RESID 336 (L): HA 4.110 4.110 3.988 0.122 RESID 336 (L): C 179.360 179.360 178.598 0.762 RESID 336 (L): CA 58.030 58.030 58.003 0.027 RESID 336 (L): CB 42.040 42.040 41.860 0.180 RESID 336 (L): H 8.200 8.200 7.990 0.210 RESID 337 (M): N 117.140 117.140 118.031 -0.891 RESID 337 (M): HA 4.160 4.160 4.080 0.080 RESID 337 (M): C 177.000 177.000 178.264 -1.264 RESID 337 (M): CA 58.020 58.020 59.741 -1.721 RESID 337 (M): CB 31.960 31.960 32.388 -0.428 RESID 337 (M): H 8.340 8.340 7.970 0.370 RESID 338 (A): N 122.850 122.850 121.083 1.767 RESID 338 (A): HA 4.130 4.130 4.106 0.024 RESID 338 (A): C 180.420 180.420 179.725 0.695 RESID 338 (A): CA 55.050 55.050 55.292 -0.242 RESID 338 (A): CB 18.030 18.030 18.027 0.003 RESID 338 (A): H 8.030 8.030 7.936 0.094 RESID 339 (G): N 107.140 107.140 107.130 0.010 RESID 339 (G): C 175.240 175.240 176.234 -0.994 RESID 339 (G): CA 47.190 47.190 47.107 0.083 RESID 339 (G): H 8.010 8.010 7.932 0.078 RESID 340 (V): N 121.560 121.560 122.545 -0.985 RESID 340 (V): HA 3.810 3.810 3.659 0.151 RESID 340 (V): C 176.960 176.960 178.038 -1.078 RESID 340 (V): CA 65.770 65.770 66.300 -0.530 RESID 340 (V): CB 31.920 31.920 31.474 0.446 RESID 340 (V): H 8.070 8.070 7.986 0.084 RESID 341 (S): N 112.890 112.890 115.088 -2.198 RESID 341 (S): HA 3.980 3.980 4.082 -0.102 RESID 341 (S): C 175.860 175.860 176.563 -0.703 RESID 341 (S): CA 61.430 61.430 61.676 -0.246 RESID 341 (S): CB 63.090 63.090 63.004 0.086 RESID 341 (S): H 7.840 7.840 8.101 -0.261 RESID 342 (H): N 119.110 119.110 121.064 -1.954 RESID 342 (H): HA 3.930 3.930 4.276 -0.346 RESID 342 (H): C 177.780 177.780 177.301 0.479 RESID 342 (H): CA 59.360 59.360 60.272 -0.911 RESID 342 (H): CB 29.980 29.980 30.084 -0.104 RESID 342 (H): H 7.700 7.700 7.909 -0.209 RESID 343 (D): N 120.910 120.910 119.312 1.598 RESID 343 (D): HA 4.460 4.460 4.438 0.022 RESID 343 (D): C 178.470 178.470 179.085 -0.615 RESID 343 (D): CA 57.280 57.280 57.221 0.059 RESID 343 (D): CB 39.910 39.910 40.567 -0.657 RESID 343 (D): H 8.740 8.740 8.054 0.686 RESID 344 (L): N 118.330 118.330 119.640 -1.310 RESID 344 (L): HA 4.210 4.210 4.140 0.070 RESID 344 (L): C 177.010 177.010 178.232 -1.222 RESID 344 (L): CA 56.900 56.900 56.688 0.212 RESID 344 (L): CB 43.220 43.220 41.789 1.431 RESID 344 (L): H 8.280 8.280 7.947 0.334 RESID 345 (R): N 114.530 114.530 118.816 -4.286 RESID 345 (R): HA 3.940 3.940 3.982 -0.043 RESID 345 (R): C 178.840 178.840 178.095 0.745 RESID 345 (R): CA 59.550 59.550 58.927 0.623 RESID 345 (R): CB 30.240 30.240 29.289 0.951 RESID 345 (R): H 7.470 7.470 7.814 -0.344 RESID 346 (T): N 115.740 115.740 116.065 -0.325 RESID 346 (T): HA 4.380 4.380 4.164 0.216 RESID 346 (T): CA 66.650 66.650 68.085 -1.435 RESID 346 (T): CB 69.090 69.090 66.102 2.988 RESID 346 (T): H 7.590 7.590 7.562 0.028 RESID 347 (P): HA 3.960 3.960 4.279 -0.319 RESID 347 (P): CA 59.580 59.580 65.764 -6.184 RESID 347 (P): CB 31.380 31.380 31.218 0.161 RESID 348 (L): N 114.940 114.940 118.607 -3.667 RESID 348 (L): HA 3.950 3.950 3.945 0.005 RESID 348 (L): C 179.120 179.120 179.404 -0.284 RESID 348 (L): CA 58.450 58.450 58.163 0.287 RESID 348 (L): CB 41.360 41.360 41.520 -0.160 RESID 348 (L): H 6.890 6.890 7.531 -0.641 RESID 349 (T): N 116.280 116.280 114.944 1.336 RESID 349 (T): HA 3.930 3.930 3.931 -0.001 RESID 349 (T): C 176.100 176.100 176.934 -0.834 RESID 349 (T): CA 66.760 66.760 66.535 0.225 RESID 349 (T): CB 68.770 68.770 68.391 0.379 RESID 349 (T): H 8.150 8.150 7.874 0.276 RESID 350 (R): N 121.320 121.320 121.191 0.129 RESID 350 (R): C 180.130 180.130 178.699 1.431 RESID 350 (R): CA 61.030 61.030 58.853 2.177 RESID 350 (R): CB 30.930 30.930 29.665 1.265 RESID 350 (R): H 7.550 7.550 7.708 -0.158 RESID 351 (I): N 122.390 122.390 119.720 2.670 RESID 351 (I): HA 3.720 3.720 3.674 0.046 RESID 351 (I): C 177.070 177.070 177.862 -0.792 RESID 351 (I): CA 65.960 65.960 65.191 0.769 RESID 351 (I): CB 37.600 37.600 37.404 0.196 RESID 351 (I): H 8.090 8.090 7.932 0.158 RESID 352 (R): N 120.450 120.450 121.063 -0.613 RESID 352 (R): CA 59.340 59.340 59.763 -0.423 RESID 352 (R): H 7.760 7.760 7.596 0.164 RESID 354 (A): HA 4.140 4.140 4.019 0.121 RESID 354 (A): C 180.620 180.620 179.926 0.694 RESID 354 (A): CA 55.150 55.150 54.815 0.336 RESID 354 (A): CB 17.860 17.860 18.803 -0.943 RESID 355 (T): N 107.520 107.520 113.150 -5.630 RESID 355 (T): HA 4.040 4.040 3.968 0.072 RESID 355 (T): C 177.250 177.250 177.082 0.168 RESID 355 (T): CA 65.160 65.160 65.780 -0.620 RESID 355 (T): CB 68.960 68.960 68.306 0.654 RESID 355 (T): H 7.970 7.970 7.971 -0.001 RESID 356 (E): N 120.490 120.490 121.387 -0.897 RESID 356 (E): HA 4.090 4.090 4.111 -0.021 RESID 356 (E): C 177.280 177.280 178.123 -0.843 RESID 356 (E): CA 58.020 58.020 58.501 -0.481 RESID 356 (E): CB 36.360 36.360 29.140 7.220 RESID 356 (E): H 7.390 7.390 7.813 -0.423 RESID 357 (M): N 115.660 115.660 116.056 -0.396 RESID 357 (M): CA 55.030 55.030 55.253 -0.223 RESID 357 (M): CB 32.660 32.660 33.448 -0.788 RESID 357 (M): H 7.500 7.500 7.497 0.003 RESID 358 (M): N 119.470 119.470 118.829 0.641 RESID 358 (M): HA 3.970 3.970 4.416 -0.446 RESID 358 (M): CA 57.260 57.260 55.561 1.699 RESID 358 (M): CB 33.940 33.940 33.321 0.619 RESID 358 (M): H 7.010 7.010 7.415 -0.405 RESID 362 (D): N 118.710 118.710 118.256 0.454 RESID 362 (D): HA 5.100 5.100 4.455 0.645 RESID 362 (D): C 176.740 176.740 176.290 0.450 RESID 362 (D): CA 53.680 53.680 52.914 0.766 RESID 362 (D): CB 40.930 40.930 41.179 -0.249 RESID 362 (D): H 7.620 7.620 7.410 0.210 RESID 363 (G): N 110.380 110.380 108.899 1.481 RESID 363 (G): CA 47.880 47.880 47.577 0.303 RESID 363 (G): H 7.930 7.930 8.110 -0.180 RESID 364 (Y): HA 4.690 4.690 4.645 0.045 RESID 364 (Y): C 177.610 177.610 177.553 0.057 RESID 364 (Y): CA 58.360 58.360 58.415 -0.055 RESID 364 (Y): CB 41.800 41.800 36.811 4.989 RESID 365 (L): N 123.910 123.910 120.887 3.023 RESID 365 (L): HA 3.920 3.920 3.876 0.044 RESID 365 (L): C 178.180 178.180 178.883 -0.703 RESID 365 (L): CA 56.730 56.730 57.179 -0.449 RESID 365 (L): CB 41.930 41.930 41.341 0.589 RESID 365 (L): H 7.090 7.090 7.127 -0.037 RESID 366 (A): N 122.990 122.990 121.724 1.266 RESID 366 (A): HA 3.840 3.840 3.947 -0.107 RESID 366 (A): C 179.610 179.610 179.724 -0.114 RESID 366 (A): CA 55.240 55.240 54.933 0.307 RESID 366 (A): CB 18.420 18.420 18.245 0.175 RESID 366 (A): H 7.880 7.880 7.582 0.298 RESID 367 (E): N 116.920 116.920 118.698 -1.778 RESID 367 (E): HA 4.010 4.010 3.985 0.025 RESID 367 (E): CA 59.420 59.420 59.292 0.128 RESID 367 (E): CB 29.620 29.620 29.484 0.136 RESID 367 (E): H 8.110 8.110 8.102 0.008 RESID 368 (S): N 115.550 115.550 115.640 -0.090 RESID 368 (S): HA 4.010 4.010 4.241 -0.231 RESID 368 (S): C 176.360 176.360 176.829 -0.469 RESID 368 (S): CA 61.780 61.780 61.787 -0.007 RESID 368 (S): CB 63.080 63.080 63.022 0.058 RESID 368 (S): H 7.530 7.530 7.759 -0.229 RESID 369 (I): N 121.690 121.690 121.871 -0.181 RESID 369 (I): HA 3.820 3.820 3.931 -0.111 RESID 369 (I): CA 65.470 65.470 65.157 0.312 RESID 369 (I): CB 38.110 38.110 37.644 0.466 RESID 369 (I): H 8.380 8.380 7.846 0.534 RESID 370 (N): N 117.610 117.610 118.365 -0.755 RESID 370 (N): HA 4.320 4.320 4.330 -0.010 RESID 370 (N): CA 57.520 57.520 57.101 0.419 RESID 370 (N): CB 38.570 38.570 38.245 0.325 RESID 370 (N): H 8.240 8.240 8.124 0.116 RESID 371 (K): N 121.310 121.310 120.430 0.880 RESID 371 (K): H 7.930 7.930 7.836 0.094 RESID 372 (D): C 179.300 179.300 178.984 0.316 RESID 373 (I): N 122.910 122.910 120.253 2.657 RESID 373 (I): HA 3.630 3.630 3.611 0.019 RESID 373 (I): C 178.330 178.330 177.894 0.436 RESID 373 (I): CA 65.050 65.050 65.350 -0.300 RESID 373 (I): CB 37.010 37.010 37.754 -0.744 RESID 373 (I): H 8.690 8.690 7.885 0.805 RESID 374 (E): N 120.310 120.310 119.692 0.618 RESID 374 (E): HA 4.120 4.120 3.934 0.186 RESID 374 (E): C 179.740 179.740 179.288 0.452 RESID 374 (E): CA 59.570 59.570 59.900 -0.330 RESID 374 (E): CB 28.910 28.910 29.193 -0.283 RESID 374 (E): H 8.030 8.030 7.922 0.108 RESID 375 (E): N 121.960 121.960 119.813 2.147 RESID 375 (E): HA 4.140 4.140 4.055 0.085 RESID 375 (E): C 178.810 178.810 178.788 0.022 RESID 375 (E): CA 59.830 59.830 59.103 0.727 RESID 375 (E): CB 29.220 29.220 29.493 -0.273 RESID 375 (E): H 8.050 8.050 7.962 0.088 RESID 376 (C): N 117.240 117.240 118.627 -1.387 RESID 376 (C): HA 3.980 3.980 4.054 -0.074 RESID 376 (C): CA 64.720 64.720 63.368 1.352 RESID 376 (C): CB 27.120 27.120 27.476 -0.356 RESID 376 (C): H 8.140 8.140 8.018 0.122 RESID 377 (N): N 117.140 117.140 118.542 -1.402 RESID 377 (N): HA 4.200 4.200 4.403 -0.203 RESID 377 (N): C 179.750 179.750 177.082 2.668 RESID 377 (N): CA 56.570 56.570 56.281 0.289 RESID 377 (N): CB 38.420 38.420 38.156 0.264 RESID 377 (N): H 8.450 8.450 8.136 0.314 RESID 378 (A): N 122.800 122.800 122.885 -0.085 RESID 378 (A): HA 4.130 4.130 4.097 0.033 RESID 378 (A): C 180.510 180.510 179.799 0.711 RESID 378 (A): CA 55.120 55.120 55.051 0.069 RESID 378 (A): CB 17.960 17.960 18.301 -0.341 RESID 378 (A): H 8.050 8.050 7.796 0.254 RESID 379 (I): N 120.320 120.320 119.252 1.068 RESID 379 (I): HA 3.810 3.810 3.613 0.197 RESID 379 (I): CA 64.560 64.560 65.636 -1.076 RESID 379 (I): CB 38.080 38.080 37.907 0.173 RESID 379 (I): H 7.990 7.990 7.782 0.208 RESID 381 (E): N 118.800 118.800 120.065 -1.265 RESID 381 (E): HA 3.970 3.970 3.884 0.086 RESID 381 (E): C 178.440 178.440 178.710 -0.270 RESID 381 (E): CA 59.260 59.260 59.674 -0.414 RESID 381 (E): CB 29.570 29.570 29.585 -0.015 RESID 381 (E): H 8.080 8.080 8.132 -0.052 RESID 382 (Q): N 117.000 117.000 119.127 -2.127 RESID 382 (Q): HA 4.050 4.050 4.102 -0.052 RESID 382 (Q): C 177.550 177.550 178.412 -0.862 RESID 382 (Q): CA 58.090 58.090 58.878 -0.788 RESID 382 (Q): CB 31.560 31.560 28.665 2.895 RESID 382 (Q): H 7.690 7.690 8.036 -0.346 RESID 383 (F): N 118.670 118.670 120.775 -2.105 RESID 383 (F): HA 4.490 4.490 4.222 0.268 RESID 383 (F): C 176.570 176.570 177.438 -0.868 RESID 383 (F): CA 59.700 59.700 61.369 -1.669 RESID 383 (F): CB 39.310 39.310 39.075 0.235 RESID 383 (F): H 7.990 7.990 7.894 0.096 RESID 384 (I): N 117.450 117.450 119.736 -2.286 RESID 384 (I): HA 3.730 3.730 3.554 0.176 RESID 384 (I): C 177.450 177.450 177.958 -0.508 RESID 384 (I): CA 63.570 63.570 65.032 -1.462 RESID 384 (I): CB 37.630 37.630 37.604 0.026 RESID 384 (I): H 7.900 7.900 7.829 0.071 RESID 385 (D): N 119.220 119.220 120.152 -0.932 RESID 385 (D): HA 4.450 4.450 4.452 -0.002 RESID 385 (D): C 177.690 177.690 177.965 -0.275 RESID 385 (D): CA 56.370 56.370 57.409 -1.039 RESID 385 (D): CB 41.000 41.000 40.635 0.365 RESID 385 (D): H 7.730 7.730 7.974 -0.244 RESID 386 (Y): N 117.910 117.910 119.463 -1.553 RESID 386 (Y): HA 4.480 4.480 4.156 0.324 RESID 386 (Y): C 176.320 176.320 176.851 -0.531 RESID 386 (Y): CA 58.650 58.650 61.149 -2.499 RESID 386 (Y): CB 38.660 38.660 39.003 -0.343 RESID 386 (Y): H 7.730 7.730 7.752 -0.022 RESID 387 (L): N 120.380 120.380 117.204 3.176 RESID 387 (L): HA 4.210 4.210 4.067 0.143 RESID 387 (L): C 175.900 175.900 177.385 -1.485 RESID 387 (L): CA 55.240 55.240 56.046 -0.806 RESID 387 (L): CB 42.100 42.100 42.257 -0.157 RESID 387 (L): H 7.600 7.600 7.620 -0.020 N HA C CA CB H RESID 283 (P): ----- 0.024 ----- 0.479 -0.304 ----- RESID 284 (I): -3.691 -0.155 ----- -0.319 -0.951 0.309 RESID 286 (E): ----- ----- 1.358 -0.011 -0.277 ----- RESID 287 (L): 0.869 0.057 -0.970 0.161 -0.500 0.146 RESID 288 (S): 1.955 -0.168 -1.038 0.704 -0.015 0.237 RESID 289 (N): -1.021 -0.161 0.136 -0.225 -0.049 0.455 RESID 290 (T): 0.531 -0.079 -0.407 0.576 -0.582 0.004 RESID 291 (F): 1.000 -0.119 -0.650 0.810 0.151 0.439 RESID 292 (D): -0.749 -0.118 -0.428 -0.045 -0.160 0.121 RESID 293 (K): -1.421 -0.033 0.628 -0.007 -0.248 -0.157 RESID 294 (I): 2.084 -0.147 0.778 -0.116 0.343 -0.220 RESID 295 (A): 1.041 -0.252 -0.108 -0.179 -0.465 0.737 RESID 296 (E): -0.373 -0.003 -0.271 0.059 -0.092 -0.325 RESID 297 (G): -1.512 ----- -0.291 -0.223 ----- -0.111 RESID 298 (N): 0.930 0.036 -0.891 0.190 -1.268 0.087 RESID 299 (L): -5.479 -0.270 -0.850 -0.177 -0.530 -0.613 RESID 300 (E): -4.394 0.011 -0.470 -1.375 -0.638 -0.411 RESID 301 (A): -0.144 -0.261 -1.423 0.205 -0.687 -0.923 RESID 302 (E): -1.877 -0.250 0.212 0.072 -0.748 -0.350 RESID 303 (V): 6.395 0.137 ----- 0.040 0.204 0.441 RESID 304 (P): ----- 0.079 ----- 0.151 -0.296 ----- RESID 305 (H): -9.927 0.014 -2.448 0.808 0.520 -0.683 RESID 306 (Q): -4.202 0.059 ----- -0.101 1.952 -0.243 RESID 307 (N): -1.485 -0.039 0.384 -0.868 -0.822 0.095 RESID 308 (R): -1.089 0.275 ----- -0.066 2.223 -0.523 RESID 309 (A): ----- 0.220 -0.341 -1.113 -0.527 ----- RESID 310 (D): -1.560 0.051 -0.382 -0.686 0.946 -0.296 RESID 311 (E): 1.688 0.056 -0.746 ----- ----- 0.917 RESID 312 (I): -0.519 -0.170 -0.458 -0.895 -1.706 -0.163 RESID 313 (G): -0.596 ----- 0.188 -0.277 ----- -0.405 RESID 314 (I): -0.944 -0.050 10.351 -0.078 -0.415 0.012 RESID 315 (L): 0.841 0.205 0.127 -0.140 0.017 -0.303 RESID 316 (A): 1.411 -0.078 0.048 0.548 1.479 0.649 RESID 317 (K): -2.215 0.011 0.542 1.000 0.504 0.612 RESID 318 (S): 2.360 0.214 0.083 0.188 -0.007 0.403 RESID 319 (I): 3.582 0.022 -0.338 -0.141 -0.500 0.648 RESID 320 (E): 2.570 0.675 -0.807 -1.024 -1.150 -0.017 RESID 321 (R): 0.278 -0.071 -0.836 0.948 -0.058 0.170 RESID 322 (L): -0.121 0.146 -0.622 0.408 -0.843 -0.040 RESID 323 (R): 3.478 -0.195 -0.557 0.883 0.358 0.929 RESID 324 (R): -3.344 -0.106 1.089 0.411 0.001 0.287 RESID 325 (S): 1.243 0.196 0.047 0.291 0.109 0.040 RESID 326 (L): -1.299 0.196 1.445 0.006 0.132 0.966 RESID 327 (K): 2.591 0.153 -0.980 -0.289 -0.105 0.741 RESID 328 (Q): 0.177 0.037 -0.502 -0.027 -0.322 0.087 RESID 329 (L): -1.460 0.130 1.270 0.356 0.683 0.153 RESID 330 (A): 0.401 0.195 0.988 -0.303 -0.126 -0.114 RESID 331 (D): 2.790 0.181 0.831 -0.233 -0.238 0.596 RESID 332 (D): 1.449 0.061 0.731 0.466 -0.934 0.771 RESID 333 (R): 1.895 0.011 -0.541 0.566 -0.129 0.202 RESID 334 (T): -0.437 -0.145 -0.063 0.255 0.265 0.180 RESID 335 (L): 1.193 0.124 1.140 0.022 0.316 -0.025 RESID 336 (L): 1.851 0.122 0.762 0.027 0.180 0.210 RESID 337 (M): -0.891 0.080 -1.264 -1.721 -0.428 0.370 RESID 338 (A): 1.767 0.024 0.695 -0.242 0.003 0.094 RESID 339 (G): 0.010 ----- -0.994 0.083 ----- 0.078 RESID 340 (V): -0.985 0.151 -1.078 -0.530 0.446 0.084 RESID 341 (S): -2.198 -0.102 -0.703 -0.246 0.086 -0.261 RESID 342 (H): -1.954 -0.346 0.479 -0.911 -0.104 -0.209 RESID 343 (D): 1.598 0.022 -0.615 0.059 -0.657 0.686 RESID 344 (L): -1.310 0.070 -1.222 0.212 1.431 0.334 RESID 345 (R): -4.286 -0.043 0.745 0.623 0.951 -0.344 RESID 346 (T): -0.325 0.216 ----- -1.435 2.988 0.028 RESID 347 (P): ----- -0.319 ----- -6.184 0.161 ----- RESID 348 (L): -3.667 0.005 -0.284 0.287 -0.160 -0.641 RESID 349 (T): 1.336 -0.001 -0.834 0.225 0.379 0.276 RESID 350 (R): 0.129 ----- 1.431 2.177 1.265 -0.158 RESID 351 (I): 2.670 0.046 -0.792 0.769 0.196 0.158 RESID 352 (R): -0.613 ----- ----- -0.423 ----- 0.164 RESID 354 (A): ----- 0.121 0.694 0.336 -0.943 ----- RESID 355 (T): -5.630 0.072 0.168 -0.620 0.654 -0.001 RESID 356 (E): -0.897 -0.021 -0.843 -0.481 7.220 -0.423 RESID 357 (M): -0.396 ----- ----- -0.223 -0.788 0.003 RESID 358 (M): 0.641 -0.446 ----- 1.699 0.619 -0.405 RESID 362 (D): 0.454 0.645 0.450 0.766 -0.249 0.210 RESID 363 (G): 1.481 ----- ----- 0.303 ----- -0.180 RESID 364 (Y): ----- 0.045 0.057 -0.055 4.989 ----- RESID 365 (L): 3.023 0.044 -0.703 -0.449 0.589 -0.037 RESID 366 (A): 1.266 -0.107 -0.114 0.307 0.175 0.298 RESID 367 (E): -1.778 0.025 ----- 0.128 0.136 0.008 RESID 368 (S): -0.090 -0.231 -0.469 -0.007 0.058 -0.229 RESID 369 (I): -0.181 -0.111 ----- 0.312 0.466 0.534 RESID 370 (N): -0.755 -0.010 ----- 0.419 0.325 0.116 RESID 371 (K): 0.880 ----- ----- ----- ----- 0.094 RESID 372 (D): ----- ----- 0.316 ----- ----- ----- RESID 373 (I): 2.657 0.019 0.436 -0.300 -0.744 0.805 RESID 374 (E): 0.618 0.186 0.452 -0.330 -0.283 0.108 RESID 375 (E): 2.147 0.085 0.022 0.727 -0.273 0.088 RESID 376 (C): -1.387 -0.074 ----- 1.352 -0.356 0.122 RESID 377 (N): -1.402 -0.203 2.668 0.289 0.264 0.314 RESID 378 (A): -0.085 0.033 0.711 0.069 -0.341 0.254 RESID 379 (I): 1.068 0.197 ----- -1.076 0.173 0.208 RESID 381 (E): -1.265 0.086 -0.270 -0.414 -0.015 -0.052 RESID 382 (Q): -2.127 -0.052 -0.862 -0.788 2.895 -0.346 RESID 383 (F): -2.105 0.268 -0.868 -1.669 0.235 0.096 RESID 384 (I): -2.286 0.176 -0.508 -1.462 0.026 0.071 RESID 385 (D): -0.932 -0.002 -0.275 -1.039 0.365 -0.244 RESID 386 (Y): -1.553 0.324 -0.531 -2.499 -0.343 -0.022 RESID 387 (L): 3.176 0.143 -1.485 -0.806 -0.157 -0.020 DATA CS_STAT_INFO N RMS: 2.332 ppm Count: 91 Average Difference: 0.214 +/- 2.335 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 98 Average Difference: -0.054 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.416 ppm Count: 81 Average Difference: -0.004 +/- 1.425 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 97 Average Difference: 0.138 +/- 0.969 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 92 Average Difference: -0.183 +/- 1.187 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 91 Average Difference: -0.085 +/- 0.378 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.050 0.320 RESID 281 (T): CA 62.690 62.690 64.931 -2.241 RESID 281 (T): CB 69.730 69.730 68.924 0.806 RESID 283 (P): HA 4.170 4.170 4.139 0.031 RESID 283 (P): CA 66.080 66.080 65.616 0.464 RESID 283 (P): CB 30.910 30.910 31.197 -0.287 RESID 284 (I): N 115.300 115.300 118.935 -3.635 RESID 284 (I): HA 3.570 3.570 3.718 -0.148 RESID 284 (I): CA 64.830 64.830 65.146 -0.316 RESID 284 (I): CB 36.880 36.880 37.822 -0.941 RESID 284 (I): H 7.600 7.600 7.299 0.301 RESID 286 (E): C 180.810 180.810 179.467 1.343 RESID 286 (E): CA 59.930 59.930 59.919 0.011 RESID 286 (E): CB 29.550 29.550 29.822 -0.272 RESID 287 (L): N 120.740 120.740 119.866 0.874 RESID 287 (L): HA 4.110 4.110 4.073 0.037 RESID 287 (L): C 178.410 178.410 179.374 -0.964 RESID 287 (L): CA 58.100 58.100 57.903 0.197 RESID 287 (L): CB 41.370 41.370 41.900 -0.530 RESID 287 (L): H 8.520 8.520 8.430 0.090 RESID 288 (S): N 118.110 118.110 116.121 1.989 RESID 288 (S): HA 4.100 4.100 4.266 -0.166 RESID 288 (S): C 175.880 175.880 176.902 -1.022 RESID 288 (S): CA 62.700 62.700 62.120 0.580 RESID 288 (S): CB 62.860 62.860 62.889 -0.029 RESID 288 (S): H 8.510 8.510 8.174 0.336 RESID 289 (N): N 119.190 119.190 119.931 -0.741 RESID 289 (N): HA 4.550 4.550 4.720 -0.170 RESID 289 (N): C 177.970 177.970 177.739 0.231 RESID 289 (N): CA 56.080 56.080 56.244 -0.164 RESID 289 (N): CB 38.410 38.410 38.429 -0.019 RESID 289 (N): H 8.430 8.430 7.942 0.488 RESID 290 (T): N 118.080 118.080 117.506 0.574 RESID 290 (T): HA 3.890 3.890 4.063 -0.173 RESID 290 (T): C 175.800 175.800 176.257 -0.457 RESID 290 (T): CA 67.860 67.860 66.499 1.361 RESID 290 (T): CB 68.140 68.140 68.337 -0.197 RESID 290 (T): H 7.920 7.920 7.882 0.038 RESID 291 (F): N 122.120 122.120 121.155 0.965 RESID 291 (F): HA 4.010 4.010 4.159 -0.149 RESID 291 (F): C 176.820 176.820 177.513 -0.693 RESID 291 (F): CA 62.940 62.940 62.233 0.707 RESID 291 (F): CB 38.690 38.690 38.475 0.215 RESID 291 (F): H 8.660 8.660 8.238 0.422 RESID 292 (D): N 118.920 118.920 119.610 -0.690 RESID 292 (D): HA 4.290 4.290 4.418 -0.128 RESID 292 (D): C 178.560 178.560 178.965 -0.405 RESID 292 (D): CA 57.720 57.720 57.745 -0.025 RESID 292 (D): CB 40.090 40.090 40.204 -0.114 RESID 292 (D): H 8.240 8.240 8.093 0.147 RESID 293 (K): N 118.360 118.360 119.472 -1.112 RESID 293 (K): HA 4.080 4.080 4.137 -0.057 RESID 293 (K): C 179.610 179.610 178.945 0.665 RESID 293 (K): CA 59.330 59.330 58.643 0.687 RESID 293 (K): CB 32.270 32.270 32.235 0.035 RESID 293 (K): H 7.510 7.510 7.627 -0.117 RESID 294 (I): N 122.110 122.110 119.622 2.488 RESID 294 (I): HA 3.610 3.610 3.746 -0.136 RESID 294 (I): C 179.460 179.460 178.649 0.811 RESID 294 (I): CA 65.020 65.020 65.267 -0.247 RESID 294 (I): CB 38.150 38.150 37.671 0.479 RESID 294 (I): H 7.830 7.830 8.035 -0.205 RESID 295 (A): N 123.760 123.760 122.687 1.073 RESID 295 (A): HA 3.850 3.850 4.124 -0.274 RESID 295 (A): C 178.980 178.980 178.984 -0.004 RESID 295 (A): CA 54.770 54.770 54.910 -0.140 RESID 295 (A): CB 17.810 17.810 18.361 -0.551 RESID 295 (A): H 8.850 8.850 8.165 0.685 RESID 296 (E): N 115.640 115.640 116.273 -0.633 RESID 296 (E): HA 4.260 4.260 4.345 -0.085 RESID 296 (E): C 176.660 176.660 176.750 -0.090 RESID 296 (E): CA 56.290 56.290 55.805 0.485 RESID 296 (E): CB 29.830 29.830 29.738 0.092 RESID 296 (E): H 7.480 7.480 7.749 -0.269 RESID 297 (G): N 106.840 106.840 108.571 -1.731 RESID 297 (G): C 173.990 173.990 174.449 -0.459 RESID 297 (G): CA 45.090 45.090 45.570 -0.480 RESID 297 (G): H 7.830 7.830 7.953 -0.123 RESID 298 (N): N 119.860 119.860 118.708 1.152 RESID 298 (N): HA 4.890 4.890 4.859 0.031 RESID 298 (N): C 174.460 174.460 175.405 -0.945 RESID 298 (N): CA 51.670 51.670 51.328 0.342 RESID 298 (N): CB 36.830 36.830 38.122 -1.292 RESID 298 (N): H 8.190 8.190 8.080 0.110 RESID 299 (L): N 120.360 120.360 125.915 -5.555 RESID 299 (L): HA 4.120 4.120 4.341 -0.221 RESID 299 (L): C 176.110 176.110 176.981 -0.871 RESID 299 (L): CA 55.140 55.140 55.493 -0.353 RESID 299 (L): CB 41.060 41.060 41.479 -0.419 RESID 299 (L): H 7.960 7.960 8.515 -0.555 RESID 300 (E): N 115.540 115.540 119.814 -4.274 RESID 300 (E): HA 4.220 4.220 4.218 0.002 RESID 300 (E): C 176.020 176.020 176.465 -0.445 RESID 300 (E): CA 55.320 55.320 56.652 -1.332 RESID 300 (E): CB 29.410 29.410 30.080 -0.670 RESID 300 (E): H 7.820 7.820 8.267 -0.447 RESID 301 (A): N 123.500 123.500 123.632 -0.132 RESID 301 (A): HA 3.960 3.960 4.221 -0.261 RESID 301 (A): C 175.350 175.350 176.822 -1.472 RESID 301 (A): CA 52.540 52.540 52.358 0.182 RESID 301 (A): CB 18.860 18.860 19.543 -0.683 RESID 301 (A): H 6.790 6.790 7.710 -0.920 RESID 302 (E): N 120.330 120.330 122.356 -2.026 RESID 302 (E): HA 4.150 4.150 4.391 -0.241 RESID 302 (E): C 176.420 176.420 176.045 0.375 RESID 302 (E): CA 55.560 55.560 55.229 0.331 RESID 302 (E): CB 30.330 30.330 30.874 -0.544 RESID 302 (E): H 7.930 7.930 8.264 -0.334 RESID 303 (V): N 128.340 128.340 121.979 6.361 RESID 303 (V): HA 4.270 4.270 4.147 0.123 RESID 303 (V): CA 60.370 60.370 59.998 0.372 RESID 303 (V): CB 32.210 32.210 31.477 0.733 RESID 303 (V): H 8.800 8.800 8.422 0.378 RESID 304 (P): HA 4.480 4.480 4.485 -0.005 RESID 304 (P): CA 62.680 62.680 62.447 0.233 RESID 304 (P): CB 32.190 32.190 32.670 -0.481 RESID 305 (H): N 103.700 103.700 113.626 -9.926 RESID 305 (H): HA 4.240 4.240 4.224 0.016 RESID 305 (H): C 174.430 174.430 176.898 -2.468 RESID 305 (H): CA 58.230 58.230 57.416 0.814 RESID 305 (H): CB 27.640 27.640 27.170 0.470 RESID 305 (H): H 7.740 7.740 8.425 -0.685 RESID 306 (Q): N 114.530 114.530 118.298 -3.768 RESID 306 (Q): HA 4.070 4.070 4.032 0.038 RESID 306 (Q): CA 58.460 58.460 58.449 0.011 RESID 306 (Q): CB 30.590 30.590 28.493 2.097 RESID 306 (Q): H 8.000 8.000 8.279 -0.279 RESID 307 (N): N 113.090 113.090 114.923 -1.833 RESID 307 (N): HA 4.690 4.690 4.666 0.024 RESID 307 (N): C 175.530 175.530 175.084 0.446 RESID 307 (N): CA 52.730 52.730 53.050 -0.320 RESID 307 (N): CB 37.630 37.630 38.620 -0.990 RESID 307 (N): H 8.330 8.330 8.156 0.174 RESID 308 (R): N 119.530 119.530 120.548 -1.018 RESID 308 (R): HA 4.540 4.540 4.274 0.266 RESID 308 (R): CA 56.810 56.810 57.026 -0.216 RESID 308 (R): CB 33.160 33.160 31.036 2.124 RESID 308 (R): H 7.140 7.140 7.653 -0.513 RESID 309 (A): HA 4.560 4.560 4.330 0.230 RESID 309 (A): C 176.610 176.610 176.969 -0.359 RESID 309 (A): CA 51.270 51.270 52.443 -1.173 RESID 309 (A): CB 18.860 18.860 19.327 -0.467 RESID 310 (D): N 117.610 117.610 119.116 -1.506 RESID 310 (D): HA 4.700 4.700 4.648 0.052 RESID 310 (D): C 176.680 176.680 177.063 -0.383 RESID 310 (D): CA 52.190 52.190 52.885 -0.695 RESID 310 (D): CB 41.620 41.620 40.672 0.948 RESID 310 (D): H 7.420 7.420 7.717 -0.297 RESID 311 (E): N 119.000 119.000 117.368 1.632 RESID 311 (E): HA 4.120 4.120 4.060 0.060 RESID 311 (E): C 177.840 177.840 178.612 -0.772 RESID 311 (E): H 9.640 9.640 8.730 0.910 RESID 312 (I): N 119.390 119.390 119.850 -0.460 RESID 312 (I): HA 3.570 3.570 3.742 -0.172 RESID 312 (I): C 177.330 177.330 177.804 -0.474 RESID 312 (I): CA 63.630 63.630 64.589 -0.959 RESID 312 (I): CB 35.890 35.890 37.609 -1.720 RESID 312 (I): H 7.400 7.400 7.497 -0.097 RESID 313 (G): N 107.930 107.930 108.508 -0.578 RESID 313 (G): C 176.100 176.100 175.924 0.176 RESID 313 (G): CA 47.020 47.020 47.292 -0.272 RESID 313 (G): H 7.480 7.480 7.898 -0.418 RESID 314 (I): N 121.610 121.610 122.565 -0.955 RESID 314 (I): HA 3.630 3.630 3.679 -0.049 RESID 314 (I): C 187.930 187.930 177.579 10.351 RESID 314 (I): CA 65.020 65.020 65.044 -0.024 RESID 314 (I): CB 37.570 37.570 37.980 -0.410 RESID 314 (I): H 7.570 7.570 7.563 0.007 RESID 315 (L): N 121.650 121.650 120.796 0.854 RESID 315 (L): HA 4.170 4.170 3.968 0.202 RESID 315 (L): C 178.460 178.460 178.343 0.117 RESID 315 (L): CA 57.790 57.790 57.915 -0.125 RESID 315 (L): CB 41.540 41.540 41.515 0.025 RESID 315 (L): H 7.580 7.580 7.888 -0.308 RESID 316 (A): N 122.590 122.590 121.263 1.327 RESID 316 (A): HA 3.810 3.810 3.898 -0.088 RESID 316 (A): C 179.600 179.600 179.588 0.012 RESID 316 (A): CA 55.880 55.880 55.321 0.559 RESID 316 (A): CB 19.650 19.650 18.171 1.479 RESID 316 (A): H 8.790 8.790 8.151 0.639 RESID 317 (K): N 116.630 116.630 118.798 -2.168 RESID 317 (K): HA 3.930 3.930 3.908 0.022 RESID 317 (K): C 179.780 179.780 179.119 0.661 RESID 317 (K): CA 60.540 60.540 59.511 1.029 RESID 317 (K): CB 32.670 32.670 32.206 0.464 RESID 317 (K): H 8.500 8.500 7.949 0.551 RESID 318 (S): N 118.440 118.440 116.155 2.285 RESID 318 (S): HA 4.400 4.400 4.185 0.215 RESID 318 (S): C 176.730 176.730 176.468 0.262 RESID 318 (S): CA 62.450 62.450 62.352 0.098 RESID 318 (S): CB 62.980 62.980 62.932 0.048 RESID 318 (S): H 8.070 8.070 7.734 0.336 RESID 319 (I): N 125.300 125.300 121.806 3.494 RESID 319 (I): HA 3.570 3.570 3.515 0.055 RESID 319 (I): C 177.190 177.190 177.505 -0.315 RESID 319 (I): CA 65.220 65.220 65.194 0.026 RESID 319 (I): CB 37.120 37.120 37.645 -0.525 RESID 319 (I): H 8.250 8.250 7.548 0.702 RESID 320 (E): N 122.800 122.800 120.027 2.773 RESID 320 (E): HA 4.570 4.570 3.880 0.690 RESID 320 (E): C 177.880 177.880 178.350 -0.470 RESID 320 (E): CA 58.270 58.270 59.250 -0.980 RESID 320 (E): CB 27.940 27.940 29.097 -1.157 RESID 320 (E): H 8.090 8.090 8.061 0.029 RESID 321 (R): N 119.530 119.530 119.616 -0.086 RESID 321 (R): HA 3.960 3.960 4.056 -0.096 RESID 321 (R): C 178.090 178.090 178.680 -0.590 RESID 321 (R): CA 60.230 60.230 59.295 0.934 RESID 321 (R): CB 30.060 30.060 30.180 -0.120 RESID 321 (R): H 7.980 7.980 7.747 0.234 RESID 322 (L): N 121.220 121.220 120.678 0.542 RESID 322 (L): HA 4.220 4.220 4.070 0.150 RESID 322 (L): C 177.870 177.870 178.556 -0.686 RESID 322 (L): CA 58.130 58.130 57.778 0.352 RESID 322 (L): CB 40.970 40.970 41.774 -0.804 RESID 322 (L): H 7.910 7.910 7.898 0.012 RESID 323 (R): N 122.150 122.150 118.656 3.494 RESID 323 (R): HA 3.650 3.650 3.849 -0.199 RESID 323 (R): C 177.910 177.910 178.474 -0.564 RESID 323 (R): CA 60.830 60.830 59.940 0.890 RESID 323 (R): CB 30.530 30.530 30.168 0.362 RESID 323 (R): H 9.060 9.060 8.108 0.952 RESID 324 (R): N 115.770 115.770 119.273 -3.503 RESID 324 (R): HA 3.890 3.890 3.995 -0.105 RESID 324 (R): C 179.520 179.520 178.464 1.056 RESID 324 (R): CA 60.070 60.070 59.651 0.419 RESID 324 (R): CB 30.240 30.240 30.211 0.029 RESID 324 (R): H 8.420 8.420 8.148 0.272 RESID 325 (S): N 117.170 117.170 115.902 1.268 RESID 325 (S): HA 4.370 4.370 4.180 0.190 RESID 325 (S): C 176.900 176.900 176.815 0.085 RESID 325 (S): CA 61.770 61.770 61.744 0.026 RESID 325 (S): CB 63.050 63.050 62.936 0.114 RESID 325 (S): H 8.070 8.070 8.041 0.029 RESID 326 (L): N 122.110 122.110 123.575 -1.465 RESID 326 (L): HA 4.170 4.170 3.982 0.188 RESID 326 (L): C 180.130 180.130 178.690 1.440 RESID 326 (L): CA 57.810 57.810 57.750 0.060 RESID 326 (L): CB 41.810 41.810 41.661 0.149 RESID 326 (L): H 8.830 8.830 7.893 0.937 RESID 327 (K): N 121.730 121.730 119.199 2.531 RESID 327 (K): HA 4.000 4.000 3.831 0.169 RESID 327 (K): C 177.690 177.690 178.787 -1.097 RESID 327 (K): CA 59.350 59.350 59.824 -0.474 RESID 327 (K): CB 32.020 32.020 32.248 -0.228 RESID 327 (K): H 8.430 8.430 7.745 0.685 RESID 328 (Q): N 119.590 119.590 119.129 0.461 RESID 328 (Q): HA 4.080 4.080 4.060 0.020 RESID 328 (Q): C 177.960 177.960 178.378 -0.418 RESID 328 (Q): CA 58.810 58.810 58.898 -0.088 RESID 328 (Q): CB 28.350 28.350 28.721 -0.371 RESID 328 (Q): H 7.960 7.960 7.799 0.161 RESID 329 (L): N 119.180 119.180 120.612 -1.432 RESID 329 (L): HA 4.150 4.150 4.019 0.131 RESID 329 (L): C 179.580 179.580 178.316 1.264 RESID 329 (L): CA 58.080 58.080 57.721 0.359 RESID 329 (L): CB 42.230 42.230 41.560 0.670 RESID 329 (L): H 8.100 8.100 7.947 0.153 RESID 330 (A): N 122.110 122.110 121.703 0.407 RESID 330 (A): HA 4.120 4.120 3.906 0.214 RESID 330 (A): C 180.530 180.530 179.513 1.017 RESID 330 (A): CA 55.170 55.170 55.490 -0.320 RESID 330 (A): CB 17.850 17.850 17.948 -0.098 RESID 330 (A): H 7.850 7.850 8.013 -0.163 RESID 331 (D): N 121.540 121.540 118.950 2.590 RESID 331 (D): HA 4.500 4.500 4.348 0.152 RESID 331 (D): C 179.080 179.080 178.367 0.713 RESID 331 (D): CA 57.480 57.480 57.890 -0.410 RESID 331 (D): CB 40.040 40.040 40.396 -0.356 RESID 331 (D): H 8.460 8.460 7.927 0.533 RESID 332 (D): N 121.800 121.800 120.180 1.620 RESID 332 (D): HA 4.440 4.440 4.370 0.070 RESID 332 (D): C 179.100 179.100 178.297 0.803 RESID 332 (D): CA 57.550 57.550 57.359 0.191 RESID 332 (D): CB 40.210 40.210 41.264 -1.054 RESID 332 (D): H 8.760 8.760 7.997 0.763 RESID 333 (R): N 121.330 121.330 119.276 2.054 RESID 333 (R): HA 4.080 4.080 4.031 0.049 RESID 333 (R): C 178.180 178.180 178.578 -0.398 RESID 333 (R): CA 60.140 60.140 59.706 0.434 RESID 333 (R): CB 30.180 30.180 30.308 -0.128 RESID 333 (R): H 8.230 8.230 8.030 0.200 RESID 334 (T): N 116.080 116.080 116.621 -0.541 RESID 334 (T): HA 3.950 3.950 4.073 -0.123 RESID 334 (T): C 176.690 176.690 176.637 0.053 RESID 334 (T): CA 66.830 66.830 67.227 -0.397 RESID 334 (T): CB 68.670 68.670 68.407 0.263 RESID 334 (T): H 8.070 8.070 7.888 0.182 RESID 335 (L): N 122.820 122.820 121.495 1.325 RESID 335 (L): HA 4.140 4.140 4.010 0.130 RESID 335 (L): C 180.040 180.040 178.637 1.403 RESID 335 (L): CA 57.860 57.860 57.935 -0.075 RESID 335 (L): CB 41.890 41.890 41.636 0.254 RESID 335 (L): H 7.780 7.780 7.791 -0.011 RESID 336 (L): N 122.200 122.200 120.361 1.839 RESID 336 (L): HA 4.110 4.110 3.985 0.125 RESID 336 (L): C 179.360 179.360 178.589 0.771 RESID 336 (L): CA 58.030 58.030 58.002 0.028 RESID 336 (L): CB 42.040 42.040 41.857 0.183 RESID 336 (L): H 8.200 8.200 7.959 0.241 RESID 337 (M): N 117.140 117.140 118.003 -0.863 RESID 337 (M): HA 4.160 4.160 4.074 0.086 RESID 337 (M): C 177.000 177.000 178.271 -1.271 RESID 337 (M): CA 58.020 58.020 59.732 -1.712 RESID 337 (M): CB 31.960 31.960 32.395 -0.435 RESID 337 (M): H 8.340 8.340 7.969 0.371 RESID 338 (A): N 122.850 122.850 121.573 1.277 RESID 338 (A): HA 4.130 4.130 4.203 -0.073 RESID 338 (A): C 180.420 180.420 179.801 0.619 RESID 338 (A): CA 55.050 55.050 55.075 -0.025 RESID 338 (A): CB 18.030 18.030 18.301 -0.271 RESID 338 (A): H 8.030 8.030 7.905 0.125 RESID 339 (G): N 107.140 107.140 107.042 0.098 RESID 339 (G): C 175.240 175.240 176.178 -0.938 RESID 339 (G): CA 47.190 47.190 47.069 0.121 RESID 339 (G): H 8.010 8.010 7.947 0.063 RESID 340 (V): N 121.560 121.560 122.524 -0.964 RESID 340 (V): HA 3.810 3.810 3.664 0.146 RESID 340 (V): C 176.960 176.960 178.070 -1.110 RESID 340 (V): CA 65.770 65.770 66.153 -0.383 RESID 340 (V): CB 31.920 31.920 31.788 0.132 RESID 340 (V): H 8.070 8.070 7.905 0.165 RESID 341 (S): N 112.890 112.890 115.361 -2.471 RESID 341 (S): HA 3.980 3.980 4.027 -0.047 RESID 341 (S): C 175.860 175.860 176.654 -0.794 RESID 341 (S): CA 61.430 61.430 61.635 -0.205 RESID 341 (S): CB 63.090 63.090 63.009 0.081 RESID 341 (S): H 7.840 7.840 8.173 -0.333 RESID 342 (H): N 119.110 119.110 122.226 -3.116 RESID 342 (H): HA 3.930 3.930 4.279 -0.349 RESID 342 (H): C 177.780 177.780 177.141 0.639 RESID 342 (H): CA 59.360 59.360 60.115 -0.755 RESID 342 (H): CB 29.980 29.980 30.151 -0.171 RESID 342 (H): H 7.700 7.700 7.880 -0.180 RESID 343 (D): N 120.910 120.910 119.409 1.501 RESID 343 (D): HA 4.460 4.460 4.449 0.011 RESID 343 (D): C 178.470 178.470 179.122 -0.652 RESID 343 (D): CA 57.280 57.280 57.249 0.030 RESID 343 (D): CB 39.910 39.910 40.586 -0.675 RESID 343 (D): H 8.740 8.740 8.038 0.702 RESID 344 (L): N 118.330 118.330 119.716 -1.386 RESID 344 (L): HA 4.210 4.210 4.119 0.091 RESID 344 (L): C 177.010 177.010 178.091 -1.081 RESID 344 (L): CA 56.900 56.900 56.714 0.186 RESID 344 (L): CB 43.220 43.220 41.751 1.470 RESID 344 (L): H 8.280 8.280 8.051 0.229 RESID 345 (R): N 114.530 114.530 119.042 -4.512 RESID 345 (R): HA 3.940 3.940 3.932 0.008 RESID 345 (R): C 178.840 178.840 177.878 0.962 RESID 345 (R): CA 59.550 59.550 59.697 -0.147 RESID 345 (R): CB 30.240 30.240 29.818 0.422 RESID 345 (R): H 7.470 7.470 7.726 -0.256 RESID 346 (T): N 115.740 115.740 115.287 0.453 RESID 346 (T): HA 4.380 4.380 4.140 0.240 RESID 346 (T): CA 66.650 66.650 68.195 -1.545 RESID 346 (T): CB 69.090 69.090 66.178 2.912 RESID 346 (T): H 7.590 7.590 7.593 -0.003 RESID 347 (P): HA 3.960 3.960 4.262 -0.302 RESID 347 (P): CA 59.580 59.580 65.850 -6.269 RESID 347 (P): CB 31.380 31.380 31.204 0.176 RESID 348 (L): N 114.940 114.940 118.623 -3.683 RESID 348 (L): HA 3.950 3.950 3.921 0.029 RESID 348 (L): C 179.120 179.120 179.320 -0.200 RESID 348 (L): CA 58.450 58.450 58.110 0.340 RESID 348 (L): CB 41.360 41.360 41.518 -0.158 RESID 348 (L): H 6.890 6.890 7.507 -0.617 RESID 349 (T): N 116.280 116.280 114.426 1.854 RESID 349 (T): HA 3.930 3.930 3.948 -0.018 RESID 349 (T): C 176.100 176.100 176.501 -0.401 RESID 349 (T): CA 66.760 66.760 66.472 0.288 RESID 349 (T): CB 68.770 68.770 68.136 0.634 RESID 349 (T): H 8.150 8.150 7.998 0.152 RESID 350 (R): N 121.320 121.320 121.277 0.043 RESID 350 (R): C 180.130 180.130 178.651 1.479 RESID 350 (R): CA 61.030 61.030 58.731 2.299 RESID 350 (R): CB 30.930 30.930 29.595 1.335 RESID 350 (R): H 7.550 7.550 7.722 -0.172 RESID 351 (I): N 122.390 122.390 119.760 2.630 RESID 351 (I): HA 3.720 3.720 3.672 0.048 RESID 351 (I): C 177.070 177.070 177.861 -0.791 RESID 351 (I): CA 65.960 65.960 65.195 0.765 RESID 351 (I): CB 37.600 37.600 37.415 0.185 RESID 351 (I): H 8.090 8.090 7.936 0.154 RESID 352 (R): N 120.450 120.450 120.994 -0.544 RESID 352 (R): CA 59.340 59.340 59.754 -0.414 RESID 352 (R): H 7.760 7.760 7.612 0.148 RESID 354 (A): HA 4.140 4.140 4.085 0.055 RESID 354 (A): C 180.620 180.620 179.820 0.800 RESID 354 (A): CA 55.150 55.150 54.667 0.483 RESID 354 (A): CB 17.860 17.860 18.858 -0.998 RESID 355 (T): N 107.520 107.520 113.309 -5.789 RESID 355 (T): HA 4.040 4.040 3.958 0.082 RESID 355 (T): C 177.250 177.250 177.079 0.171 RESID 355 (T): CA 65.160 65.160 65.655 -0.495 RESID 355 (T): CB 68.960 68.960 68.566 0.394 RESID 355 (T): H 7.970 7.970 7.958 0.012 RESID 356 (E): N 120.490 120.490 121.278 -0.788 RESID 356 (E): HA 4.090 4.090 4.073 0.017 RESID 356 (E): C 177.280 177.280 177.978 -0.698 RESID 356 (E): CA 58.020 58.020 58.652 -0.632 RESID 356 (E): CB 36.360 36.360 29.273 7.087 RESID 356 (E): H 7.390 7.390 7.807 -0.417 RESID 357 (M): N 115.660 115.660 116.136 -0.476 RESID 357 (M): CA 55.030 55.030 55.244 -0.214 RESID 357 (M): CB 32.660 32.660 33.459 -0.799 RESID 357 (M): H 7.500 7.500 7.482 0.018 RESID 358 (M): N 119.470 119.470 119.647 -0.177 RESID 358 (M): HA 3.970 3.970 4.370 -0.400 RESID 358 (M): CA 57.260 57.260 55.766 1.494 RESID 358 (M): CB 33.940 33.940 33.505 0.435 RESID 358 (M): H 7.010 7.010 7.421 -0.411 RESID 362 (D): N 118.710 118.710 118.284 0.426 RESID 362 (D): HA 5.100 5.100 4.463 0.637 RESID 362 (D): C 176.740 176.740 176.285 0.455 RESID 362 (D): CA 53.680 53.680 52.921 0.759 RESID 362 (D): CB 40.930 40.930 41.187 -0.257 RESID 362 (D): H 7.620 7.620 7.426 0.194 RESID 363 (G): N 110.380 110.380 108.898 1.482 RESID 363 (G): CA 47.880 47.880 47.583 0.298 RESID 363 (G): H 7.930 7.930 8.097 -0.167 RESID 364 (Y): HA 4.690 4.690 4.270 0.420 RESID 364 (Y): C 177.610 177.610 177.229 0.381 RESID 364 (Y): CA 58.360 58.360 59.220 -0.860 RESID 364 (Y): CB 41.800 41.800 37.224 4.576 RESID 365 (L): N 123.910 123.910 121.171 2.739 RESID 365 (L): HA 3.920 3.920 3.933 -0.013 RESID 365 (L): C 178.180 178.180 178.881 -0.701 RESID 365 (L): CA 56.730 56.730 57.178 -0.449 RESID 365 (L): CB 41.930 41.930 41.498 0.432 RESID 365 (L): H 7.090 7.090 7.126 -0.036 RESID 366 (A): N 122.990 122.990 121.742 1.248 RESID 366 (A): HA 3.840 3.840 3.951 -0.111 RESID 366 (A): C 179.610 179.610 179.743 -0.133 RESID 366 (A): CA 55.240 55.240 54.932 0.308 RESID 366 (A): CB 18.420 18.420 18.247 0.173 RESID 366 (A): H 7.880 7.880 7.587 0.293 RESID 367 (E): N 116.920 116.920 118.732 -1.812 RESID 367 (E): HA 4.010 4.010 3.934 0.076 RESID 367 (E): CA 59.420 59.420 59.580 -0.160 RESID 367 (E): CB 29.620 29.620 29.518 0.102 RESID 367 (E): H 8.110 8.110 8.175 -0.065 RESID 368 (S): N 115.550 115.550 116.248 -0.698 RESID 368 (S): HA 4.010 4.010 4.187 -0.177 RESID 368 (S): C 176.360 176.360 176.865 -0.505 RESID 368 (S): CA 61.780 61.780 61.963 -0.183 RESID 368 (S): CB 63.080 63.080 63.163 -0.083 RESID 368 (S): H 7.530 7.530 7.805 -0.275 RESID 369 (I): N 121.690 121.690 122.482 -0.792 RESID 369 (I): HA 3.820 3.820 3.958 -0.138 RESID 369 (I): CA 65.470 65.470 64.979 0.491 RESID 369 (I): CB 38.110 38.110 37.648 0.462 RESID 369 (I): H 8.380 8.380 7.854 0.526 RESID 370 (N): N 117.610 117.610 118.580 -0.970 RESID 370 (N): HA 4.320 4.320 4.401 -0.081 RESID 370 (N): CA 57.520 57.520 56.154 1.366 RESID 370 (N): CB 38.570 38.570 37.820 0.750 RESID 370 (N): H 8.240 8.240 8.160 0.080 RESID 371 (K): N 121.310 121.310 121.229 0.081 RESID 371 (K): H 7.930 7.930 7.839 0.091 RESID 372 (D): C 179.300 179.300 178.912 0.388 RESID 373 (I): N 122.910 122.910 120.249 2.661 RESID 373 (I): HA 3.630 3.630 3.612 0.018 RESID 373 (I): C 178.330 178.330 177.898 0.432 RESID 373 (I): CA 65.050 65.050 65.341 -0.291 RESID 373 (I): CB 37.010 37.010 37.743 -0.733 RESID 373 (I): H 8.690 8.690 7.893 0.797 RESID 374 (E): N 120.310 120.310 119.746 0.564 RESID 374 (E): HA 4.120 4.120 3.935 0.185 RESID 374 (E): C 179.740 179.740 179.287 0.453 RESID 374 (E): CA 59.570 59.570 59.920 -0.350 RESID 374 (E): CB 28.910 28.910 29.194 -0.284 RESID 374 (E): H 8.030 8.030 7.935 0.095 RESID 375 (E): N 121.960 121.960 119.900 2.060 RESID 375 (E): HA 4.140 4.140 4.064 0.076 RESID 375 (E): C 178.810 178.810 178.784 0.026 RESID 375 (E): CA 59.830 59.830 59.079 0.751 RESID 375 (E): CB 29.220 29.220 29.535 -0.315 RESID 375 (E): H 8.050 8.050 7.945 0.105 RESID 376 (C): N 117.240 117.240 118.520 -1.280 RESID 376 (C): HA 3.980 3.980 4.028 -0.048 RESID 376 (C): CA 64.720 64.720 63.694 1.026 RESID 376 (C): CB 27.120 27.120 27.839 -0.719 RESID 376 (C): H 8.140 8.140 8.022 0.118 RESID 377 (N): N 117.140 117.140 117.967 -0.827 RESID 377 (N): HA 4.200 4.200 4.421 -0.221 RESID 377 (N): C 179.750 179.750 176.993 2.757 RESID 377 (N): CA 56.570 56.570 56.129 0.441 RESID 377 (N): CB 38.420 38.420 38.533 -0.113 RESID 377 (N): H 8.450 8.450 8.101 0.349 RESID 378 (A): N 122.800 122.800 123.118 -0.318 RESID 378 (A): HA 4.130 4.130 4.099 0.031 RESID 378 (A): C 180.510 180.510 179.850 0.660 RESID 378 (A): CA 55.120 55.120 55.106 0.014 RESID 378 (A): CB 17.960 17.960 18.352 -0.392 RESID 378 (A): H 8.050 8.050 7.801 0.249 RESID 379 (I): N 120.320 120.320 119.272 1.048 RESID 379 (I): HA 3.810 3.810 3.624 0.186 RESID 379 (I): CA 64.560 64.560 65.641 -1.081 RESID 379 (I): CB 38.080 38.080 37.919 0.161 RESID 379 (I): H 7.990 7.990 7.685 0.305 RESID 381 (E): N 118.800 118.800 119.650 -0.850 RESID 381 (E): HA 3.970 3.970 3.982 -0.012 RESID 381 (E): C 178.440 178.440 178.767 -0.327 RESID 381 (E): CA 59.260 59.260 59.511 -0.252 RESID 381 (E): CB 29.570 29.570 29.434 0.136 RESID 381 (E): H 8.080 8.080 8.183 -0.103 RESID 382 (Q): N 117.000 117.000 119.586 -2.586 RESID 382 (Q): HA 4.050 4.050 4.144 -0.094 RESID 382 (Q): C 177.550 177.550 178.427 -0.877 RESID 382 (Q): CA 58.090 58.090 58.880 -0.790 RESID 382 (Q): CB 31.560 31.560 28.412 3.148 RESID 382 (Q): H 7.690 7.690 8.069 -0.379 RESID 383 (F): N 118.670 118.670 120.658 -1.988 RESID 383 (F): HA 4.490 4.490 4.237 0.253 RESID 383 (F): C 176.570 176.570 177.485 -0.915 RESID 383 (F): CA 59.700 59.700 61.555 -1.855 RESID 383 (F): CB 39.310 39.310 39.083 0.228 RESID 383 (F): H 7.990 7.990 7.867 0.123 RESID 384 (I): N 117.450 117.450 119.881 -2.431 RESID 384 (I): HA 3.730 3.730 3.576 0.154 RESID 384 (I): C 177.450 177.450 177.910 -0.460 RESID 384 (I): CA 63.570 63.570 65.251 -1.681 RESID 384 (I): CB 37.630 37.630 37.632 -0.002 RESID 384 (I): H 7.900 7.900 7.863 0.037 RESID 385 (D): N 119.220 119.220 119.966 -0.746 RESID 385 (D): HA 4.450 4.450 4.378 0.072 RESID 385 (D): C 177.690 177.690 177.605 0.085 RESID 385 (D): CA 56.370 56.370 57.220 -0.850 RESID 385 (D): CB 41.000 41.000 40.644 0.356 RESID 385 (D): H 7.730 7.730 8.197 -0.467 RESID 386 (Y): N 117.910 117.910 118.967 -1.057 RESID 386 (Y): HA 4.480 4.480 4.203 0.277 RESID 386 (Y): C 176.320 176.320 176.891 -0.571 RESID 386 (Y): CA 58.650 58.650 60.987 -2.337 RESID 386 (Y): CB 38.660 38.660 39.151 -0.491 RESID 386 (Y): H 7.730 7.730 7.787 -0.057 RESID 387 (L): N 120.380 120.380 117.193 3.187 RESID 387 (L): HA 4.210 4.210 4.179 0.031 RESID 387 (L): C 175.900 175.900 177.810 -1.910 RESID 387 (L): CA 55.240 55.240 55.918 -0.678 RESID 387 (L): CB 42.100 42.100 42.300 -0.200 RESID 387 (L): H 7.600 7.600 7.630 -0.030 N HA C CA CB H RESID 283 (P): ----- 0.031 ----- 0.464 -0.287 ----- RESID 284 (I): -3.635 -0.148 ----- -0.316 -0.941 0.301 RESID 286 (E): ----- ----- 1.343 0.011 -0.272 ----- RESID 287 (L): 0.874 0.037 -0.964 0.197 -0.530 0.090 RESID 288 (S): 1.989 -0.166 -1.022 0.580 -0.029 0.336 RESID 289 (N): -0.741 -0.170 0.231 -0.164 -0.019 0.488 RESID 290 (T): 0.574 -0.173 -0.457 1.361 -0.197 0.038 RESID 291 (F): 0.965 -0.149 -0.693 0.707 0.215 0.422 RESID 292 (D): -0.690 -0.128 -0.405 -0.025 -0.114 0.147 RESID 293 (K): -1.112 -0.057 0.665 0.687 0.035 -0.117 RESID 294 (I): 2.488 -0.136 0.811 -0.247 0.479 -0.205 RESID 295 (A): 1.073 -0.274 -0.004 -0.140 -0.551 0.685 RESID 296 (E): -0.633 -0.085 -0.090 0.485 0.092 -0.269 RESID 297 (G): -1.731 ----- -0.459 -0.480 ----- -0.123 RESID 298 (N): 1.152 0.031 -0.945 0.342 -1.292 0.110 RESID 299 (L): -5.555 -0.221 -0.871 -0.353 -0.419 -0.555 RESID 300 (E): -4.274 0.002 -0.445 -1.332 -0.670 -0.447 RESID 301 (A): -0.132 -0.261 -1.472 0.182 -0.683 -0.920 RESID 302 (E): -2.026 -0.241 0.375 0.331 -0.544 -0.334 RESID 303 (V): 6.361 0.123 ----- 0.372 0.733 0.378 RESID 304 (P): ----- -0.005 ----- 0.233 -0.481 ----- RESID 305 (H): -9.926 0.016 -2.468 0.814 0.470 -0.685 RESID 306 (Q): -3.768 0.038 ----- 0.011 2.097 -0.279 RESID 307 (N): -1.833 0.024 0.446 -0.320 -0.990 0.174 RESID 308 (R): -1.018 0.266 ----- -0.216 2.124 -0.513 RESID 309 (A): ----- 0.230 -0.359 -1.173 -0.467 ----- RESID 310 (D): -1.506 0.052 -0.383 -0.695 0.948 -0.297 RESID 311 (E): 1.632 0.060 -0.772 ----- ----- 0.910 RESID 312 (I): -0.460 -0.172 -0.474 -0.959 -1.720 -0.097 RESID 313 (G): -0.578 ----- 0.176 -0.272 ----- -0.418 RESID 314 (I): -0.955 -0.049 10.351 -0.024 -0.410 0.007 RESID 315 (L): 0.854 0.202 0.117 -0.125 0.025 -0.308 RESID 316 (A): 1.327 -0.088 0.012 0.559 1.479 0.639 RESID 317 (K): -2.168 0.022 0.661 1.029 0.464 0.551 RESID 318 (S): 2.285 0.215 0.262 0.098 0.048 0.336 RESID 319 (I): 3.494 0.055 -0.315 0.026 -0.525 0.702 RESID 320 (E): 2.773 0.690 -0.470 -0.980 -1.157 0.029 RESID 321 (R): -0.086 -0.096 -0.590 0.934 -0.120 0.234 RESID 322 (L): 0.542 0.150 -0.686 0.352 -0.804 0.012 RESID 323 (R): 3.494 -0.199 -0.564 0.890 0.362 0.952 RESID 324 (R): -3.503 -0.105 1.056 0.419 0.029 0.272 RESID 325 (S): 1.268 0.190 0.085 0.026 0.114 0.029 RESID 326 (L): -1.465 0.188 1.440 0.060 0.149 0.937 RESID 327 (K): 2.531 0.169 -1.097 -0.474 -0.228 0.685 RESID 328 (Q): 0.461 0.020 -0.418 -0.088 -0.371 0.161 RESID 329 (L): -1.432 0.131 1.264 0.359 0.670 0.153 RESID 330 (A): 0.407 0.214 1.017 -0.320 -0.098 -0.163 RESID 331 (D): 2.590 0.152 0.713 -0.410 -0.356 0.533 RESID 332 (D): 1.620 0.070 0.803 0.191 -1.054 0.763 RESID 333 (R): 2.054 0.049 -0.398 0.434 -0.128 0.200 RESID 334 (T): -0.541 -0.123 0.053 -0.397 0.263 0.182 RESID 335 (L): 1.325 0.130 1.403 -0.075 0.254 -0.011 RESID 336 (L): 1.839 0.125 0.771 0.028 0.183 0.241 RESID 337 (M): -0.863 0.086 -1.271 -1.712 -0.435 0.371 RESID 338 (A): 1.277 -0.073 0.619 -0.025 -0.271 0.125 RESID 339 (G): 0.098 ----- -0.938 0.121 ----- 0.063 RESID 340 (V): -0.964 0.146 -1.110 -0.383 0.132 0.165 RESID 341 (S): -2.471 -0.047 -0.794 -0.205 0.081 -0.333 RESID 342 (H): -3.116 -0.349 0.639 -0.755 -0.171 -0.180 RESID 343 (D): 1.501 0.011 -0.652 0.030 -0.675 0.702 RESID 344 (L): -1.386 0.091 -1.081 0.186 1.470 0.229 RESID 345 (R): -4.512 0.008 0.962 -0.147 0.422 -0.256 RESID 346 (T): 0.453 0.240 ----- -1.545 2.912 -0.003 RESID 347 (P): ----- -0.302 ----- -6.269 0.176 ----- RESID 348 (L): -3.683 0.029 -0.200 0.340 -0.158 -0.617 RESID 349 (T): 1.854 -0.018 -0.401 0.288 0.634 0.152 RESID 350 (R): 0.043 ----- 1.479 2.299 1.335 -0.172 RESID 351 (I): 2.630 0.048 -0.791 0.765 0.185 0.154 RESID 352 (R): -0.544 ----- ----- -0.414 ----- 0.148 RESID 354 (A): ----- 0.055 0.800 0.483 -0.998 ----- RESID 355 (T): -5.789 0.082 0.171 -0.495 0.394 0.012 RESID 356 (E): -0.788 0.017 -0.698 -0.632 7.087 -0.417 RESID 357 (M): -0.476 ----- ----- -0.214 -0.799 0.018 RESID 358 (M): -0.177 -0.400 ----- 1.494 0.435 -0.411 RESID 362 (D): 0.426 0.637 0.455 0.759 -0.257 0.194 RESID 363 (G): 1.482 ----- ----- 0.298 ----- -0.167 RESID 364 (Y): ----- 0.420 0.381 -0.860 4.576 ----- RESID 365 (L): 2.739 -0.013 -0.701 -0.449 0.432 -0.036 RESID 366 (A): 1.248 -0.111 -0.133 0.308 0.173 0.293 RESID 367 (E): -1.812 0.076 ----- -0.160 0.102 -0.065 RESID 368 (S): -0.698 -0.177 -0.505 -0.183 -0.083 -0.275 RESID 369 (I): -0.792 -0.138 ----- 0.491 0.462 0.526 RESID 370 (N): -0.970 -0.081 ----- 1.366 0.750 0.080 RESID 371 (K): 0.081 ----- ----- ----- ----- 0.091 RESID 372 (D): ----- ----- 0.388 ----- ----- ----- RESID 373 (I): 2.661 0.018 0.432 -0.291 -0.733 0.797 RESID 374 (E): 0.564 0.185 0.453 -0.350 -0.284 0.095 RESID 375 (E): 2.060 0.076 0.026 0.751 -0.315 0.105 RESID 376 (C): -1.280 -0.048 ----- 1.026 -0.719 0.118 RESID 377 (N): -0.827 -0.221 2.757 0.441 -0.113 0.349 RESID 378 (A): -0.318 0.031 0.660 0.014 -0.392 0.249 RESID 379 (I): 1.048 0.186 ----- -1.081 0.161 0.305 RESID 381 (E): -0.850 -0.012 -0.327 -0.252 0.136 -0.103 RESID 382 (Q): -2.586 -0.094 -0.877 -0.790 3.148 -0.379 RESID 383 (F): -1.988 0.253 -0.915 -1.855 0.228 0.123 RESID 384 (I): -2.431 0.154 -0.460 -1.681 -0.002 0.037 RESID 385 (D): -0.746 0.072 0.085 -0.850 0.356 -0.467 RESID 386 (Y): -1.057 0.277 -0.571 -2.337 -0.491 -0.057 RESID 387 (L): 3.187 0.031 -1.910 -0.678 -0.200 -0.030 DATA CS_STAT_INFO N RMS: 2.351 ppm Count: 91 Average Difference: 0.237 +/- 2.352 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 98 Average Difference: -0.054 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.428 ppm Count: 81 Average Difference: -0.040 +/- 1.437 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 97 Average Difference: 0.132 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 92 Average Difference: -0.166 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 91 Average Difference: -0.082 +/- 0.376 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.140 0.230 RESID 281 (T): CA 62.690 62.690 65.016 -2.326 RESID 281 (T): CB 69.730 69.730 68.669 1.061 RESID 283 (P): HA 4.170 4.170 4.441 -0.271 RESID 283 (P): CA 66.080 66.080 65.655 0.425 RESID 283 (P): CB 30.910 30.910 31.198 -0.288 RESID 284 (I): N 115.300 115.300 119.033 -3.733 RESID 284 (I): HA 3.570 3.570 3.718 -0.148 RESID 284 (I): CA 64.830 64.830 65.144 -0.314 RESID 284 (I): CB 36.880 36.880 37.809 -0.929 RESID 284 (I): H 7.600 7.600 7.233 0.367 RESID 286 (E): C 180.810 180.810 179.326 1.484 RESID 286 (E): CA 59.930 59.930 59.758 0.172 RESID 286 (E): CB 29.550 29.550 29.825 -0.275 RESID 287 (L): N 120.740 120.740 119.325 1.415 RESID 287 (L): HA 4.110 4.110 4.057 0.053 RESID 287 (L): C 178.410 178.410 179.218 -0.808 RESID 287 (L): CA 58.100 58.100 57.933 0.167 RESID 287 (L): CB 41.370 41.370 41.963 -0.593 RESID 287 (L): H 8.520 8.520 8.284 0.236 RESID 288 (S): N 118.110 118.110 115.588 2.522 RESID 288 (S): HA 4.100 4.100 4.258 -0.158 RESID 288 (S): C 175.880 175.880 177.066 -1.186 RESID 288 (S): CA 62.700 62.700 61.669 1.031 RESID 288 (S): CB 62.860 62.860 62.953 -0.093 RESID 288 (S): H 8.510 8.510 8.345 0.165 RESID 289 (N): N 119.190 119.190 121.380 -2.190 RESID 289 (N): HA 4.550 4.550 4.743 -0.193 RESID 289 (N): C 177.970 177.970 178.054 -0.084 RESID 289 (N): CA 56.080 56.080 56.009 0.071 RESID 289 (N): CB 38.410 38.410 38.122 0.288 RESID 289 (N): H 8.430 8.430 7.953 0.477 RESID 290 (T): N 118.080 118.080 117.857 0.223 RESID 290 (T): HA 3.890 3.890 3.972 -0.082 RESID 290 (T): C 175.800 175.800 176.205 -0.405 RESID 290 (T): CA 67.860 67.860 67.150 0.710 RESID 290 (T): CB 68.140 68.140 68.727 -0.587 RESID 290 (T): H 7.920 7.920 7.811 0.109 RESID 291 (F): N 122.120 122.120 121.032 1.088 RESID 291 (F): HA 4.010 4.010 4.134 -0.124 RESID 291 (F): C 176.820 176.820 177.448 -0.628 RESID 291 (F): CA 62.940 62.940 62.048 0.892 RESID 291 (F): CB 38.690 38.690 38.532 0.158 RESID 291 (F): H 8.660 8.660 8.139 0.521 RESID 292 (D): N 118.920 118.920 119.645 -0.725 RESID 292 (D): HA 4.290 4.290 4.417 -0.127 RESID 292 (D): C 178.560 178.560 178.995 -0.435 RESID 292 (D): CA 57.720 57.720 57.726 -0.006 RESID 292 (D): CB 40.090 40.090 40.179 -0.089 RESID 292 (D): H 8.240 8.240 8.088 0.152 RESID 293 (K): N 118.360 118.360 119.385 -1.025 RESID 293 (K): HA 4.080 4.080 4.114 -0.034 RESID 293 (K): C 179.610 179.610 178.936 0.674 RESID 293 (K): CA 59.330 59.330 59.019 0.311 RESID 293 (K): CB 32.270 32.270 32.334 -0.064 RESID 293 (K): H 7.510 7.510 7.622 -0.112 RESID 294 (I): N 122.110 122.110 119.613 2.497 RESID 294 (I): HA 3.610 3.610 3.759 -0.149 RESID 294 (I): C 179.460 179.460 178.692 0.768 RESID 294 (I): CA 65.020 65.020 65.242 -0.222 RESID 294 (I): CB 38.150 38.150 37.733 0.417 RESID 294 (I): H 7.830 7.830 8.028 -0.198 RESID 295 (A): N 123.760 123.760 122.592 1.168 RESID 295 (A): HA 3.850 3.850 4.111 -0.261 RESID 295 (A): C 178.980 178.980 178.887 0.093 RESID 295 (A): CA 54.770 54.770 54.923 -0.153 RESID 295 (A): CB 17.810 17.810 18.270 -0.460 RESID 295 (A): H 8.850 8.850 8.099 0.751 RESID 296 (E): N 115.640 115.640 117.381 -1.741 RESID 296 (E): HA 4.260 4.260 4.301 -0.041 RESID 296 (E): C 176.660 176.660 176.957 -0.297 RESID 296 (E): CA 56.290 56.290 55.631 0.659 RESID 296 (E): CB 29.830 29.830 29.918 -0.088 RESID 296 (E): H 7.480 7.480 7.770 -0.290 RESID 297 (G): N 106.840 106.840 108.683 -1.843 RESID 297 (G): C 173.990 173.990 174.348 -0.358 RESID 297 (G): CA 45.090 45.090 45.586 -0.496 RESID 297 (G): H 7.830 7.830 7.866 -0.036 RESID 298 (N): N 119.860 119.860 118.623 1.237 RESID 298 (N): HA 4.890 4.890 4.847 0.043 RESID 298 (N): C 174.460 174.460 175.233 -0.773 RESID 298 (N): CA 51.670 51.670 51.433 0.237 RESID 298 (N): CB 36.830 36.830 38.224 -1.395 RESID 298 (N): H 8.190 8.190 8.054 0.136 RESID 299 (L): N 120.360 120.360 125.810 -5.450 RESID 299 (L): HA 4.120 4.120 4.384 -0.264 RESID 299 (L): C 176.110 176.110 176.687 -0.577 RESID 299 (L): CA 55.140 55.140 55.247 -0.107 RESID 299 (L): CB 41.060 41.060 41.648 -0.588 RESID 299 (L): H 7.960 7.960 8.605 -0.645 RESID 300 (E): N 115.540 115.540 118.731 -3.191 RESID 300 (E): HA 4.220 4.220 4.309 -0.089 RESID 300 (E): C 176.020 176.020 175.634 0.386 RESID 300 (E): CA 55.320 55.320 55.635 -0.315 RESID 300 (E): CB 29.410 29.410 29.364 0.046 RESID 300 (E): H 7.820 7.820 8.105 -0.285 RESID 301 (A): N 123.500 123.500 122.763 0.737 RESID 301 (A): HA 3.960 3.960 4.451 -0.491 RESID 301 (A): C 175.350 175.350 176.739 -1.389 RESID 301 (A): CA 52.540 52.540 51.564 0.976 RESID 301 (A): CB 18.860 18.860 19.987 -1.127 RESID 301 (A): H 6.790 6.790 7.338 -0.548 RESID 302 (E): N 120.330 120.330 121.355 -1.025 RESID 302 (E): HA 4.150 4.150 4.449 -0.299 RESID 302 (E): C 176.420 176.420 175.696 0.724 RESID 302 (E): CA 55.560 55.560 55.730 -0.170 RESID 302 (E): CB 30.330 30.330 30.707 -0.378 RESID 302 (E): H 7.930 7.930 8.405 -0.475 RESID 303 (V): N 128.340 128.340 122.999 5.341 RESID 303 (V): HA 4.270 4.270 4.193 0.077 RESID 303 (V): CA 60.370 60.370 59.685 0.685 RESID 303 (V): CB 32.210 32.210 31.810 0.400 RESID 303 (V): H 8.800 8.800 8.370 0.430 RESID 304 (P): HA 4.480 4.480 4.508 -0.028 RESID 304 (P): CA 62.680 62.680 61.960 0.720 RESID 304 (P): CB 32.190 32.190 33.249 -1.060 RESID 305 (H): N 103.700 103.700 113.473 -9.773 RESID 305 (H): HA 4.240 4.240 4.225 0.015 RESID 305 (H): C 174.430 174.430 176.925 -2.495 RESID 305 (H): CA 58.230 58.230 57.574 0.656 RESID 305 (H): CB 27.640 27.640 27.366 0.274 RESID 305 (H): H 7.740 7.740 8.393 -0.653 RESID 306 (Q): N 114.530 114.530 118.499 -3.969 RESID 306 (Q): HA 4.070 4.070 4.004 0.066 RESID 306 (Q): CA 58.460 58.460 58.676 -0.216 RESID 306 (Q): CB 30.590 30.590 28.795 1.795 RESID 306 (Q): H 8.000 8.000 8.260 -0.260 RESID 307 (N): N 113.090 113.090 114.089 -0.999 RESID 307 (N): HA 4.690 4.690 4.834 -0.144 RESID 307 (N): C 175.530 175.530 174.999 0.531 RESID 307 (N): CA 52.730 52.730 53.057 -0.327 RESID 307 (N): CB 37.630 37.630 38.437 -0.807 RESID 307 (N): H 8.330 8.330 8.235 0.095 RESID 308 (R): N 119.530 119.530 120.937 -1.407 RESID 308 (R): HA 4.540 4.540 4.349 0.191 RESID 308 (R): CA 56.810 56.810 56.617 0.193 RESID 308 (R): CB 33.160 33.160 31.046 2.114 RESID 308 (R): H 7.140 7.140 7.687 -0.547 RESID 309 (A): HA 4.560 4.560 4.317 0.243 RESID 309 (A): C 176.610 176.610 177.003 -0.393 RESID 309 (A): CA 51.270 51.270 52.562 -1.292 RESID 309 (A): CB 18.860 18.860 19.230 -0.370 RESID 310 (D): N 117.610 117.610 119.007 -1.397 RESID 310 (D): HA 4.700 4.700 4.647 0.053 RESID 310 (D): C 176.680 176.680 177.058 -0.378 RESID 310 (D): CA 52.190 52.190 52.890 -0.700 RESID 310 (D): CB 41.620 41.620 40.681 0.939 RESID 310 (D): H 7.420 7.420 7.717 -0.297 RESID 311 (E): N 119.000 119.000 117.488 1.512 RESID 311 (E): HA 4.120 4.120 4.051 0.069 RESID 311 (E): C 177.840 177.840 178.632 -0.792 RESID 311 (E): H 9.640 9.640 8.723 0.917 RESID 312 (I): N 119.390 119.390 119.676 -0.286 RESID 312 (I): HA 3.570 3.570 3.742 -0.172 RESID 312 (I): C 177.330 177.330 177.803 -0.473 RESID 312 (I): CA 63.630 63.630 64.440 -0.810 RESID 312 (I): CB 35.890 35.890 37.553 -1.663 RESID 312 (I): H 7.400 7.400 7.427 -0.027 RESID 313 (G): N 107.930 107.930 108.647 -0.717 RESID 313 (G): C 176.100 176.100 175.909 0.191 RESID 313 (G): CA 47.020 47.020 47.307 -0.287 RESID 313 (G): H 7.480 7.480 7.929 -0.449 RESID 314 (I): N 121.610 121.610 122.521 -0.911 RESID 314 (I): HA 3.630 3.630 3.683 -0.053 RESID 314 (I): C 187.930 187.930 177.622 10.308 RESID 314 (I): CA 65.020 65.020 65.073 -0.053 RESID 314 (I): CB 37.570 37.570 37.971 -0.401 RESID 314 (I): H 7.570 7.570 7.564 0.006 RESID 315 (L): N 121.650 121.650 120.963 0.687 RESID 315 (L): HA 4.170 4.170 3.958 0.212 RESID 315 (L): C 178.460 178.460 178.334 0.126 RESID 315 (L): CA 57.790 57.790 58.030 -0.240 RESID 315 (L): CB 41.540 41.540 41.526 0.014 RESID 315 (L): H 7.580 7.580 7.817 -0.237 RESID 316 (A): N 122.590 122.590 121.025 1.565 RESID 316 (A): HA 3.810 3.810 3.889 -0.079 RESID 316 (A): C 179.600 179.600 179.631 -0.031 RESID 316 (A): CA 55.880 55.880 55.306 0.574 RESID 316 (A): CB 19.650 19.650 18.174 1.476 RESID 316 (A): H 8.790 8.790 8.123 0.667 RESID 317 (K): N 116.630 116.630 118.792 -2.162 RESID 317 (K): HA 3.930 3.930 3.930 0.000 RESID 317 (K): C 179.780 179.780 179.201 0.579 RESID 317 (K): CA 60.540 60.540 59.521 1.019 RESID 317 (K): CB 32.670 32.670 32.179 0.491 RESID 317 (K): H 8.500 8.500 7.959 0.541 RESID 318 (S): N 118.440 118.440 116.011 2.429 RESID 318 (S): HA 4.400 4.400 4.196 0.204 RESID 318 (S): C 176.730 176.730 176.692 0.038 RESID 318 (S): CA 62.450 62.450 62.150 0.300 RESID 318 (S): CB 62.980 62.980 62.898 0.083 RESID 318 (S): H 8.070 8.070 7.744 0.326 RESID 319 (I): N 125.300 125.300 121.652 3.648 RESID 319 (I): HA 3.570 3.570 3.543 0.027 RESID 319 (I): C 177.190 177.190 177.521 -0.331 RESID 319 (I): CA 65.220 65.220 65.399 -0.179 RESID 319 (I): CB 37.120 37.120 37.610 -0.490 RESID 319 (I): H 8.250 8.250 7.612 0.638 RESID 320 (E): N 122.800 122.800 120.232 2.568 RESID 320 (E): HA 4.570 4.570 3.908 0.662 RESID 320 (E): C 177.880 177.880 178.682 -0.802 RESID 320 (E): CA 58.270 58.270 59.255 -0.985 RESID 320 (E): CB 27.940 27.940 29.098 -1.158 RESID 320 (E): H 8.090 8.090 8.059 0.031 RESID 321 (R): N 119.530 119.530 119.317 0.213 RESID 321 (R): HA 3.960 3.960 4.031 -0.071 RESID 321 (R): C 178.090 178.090 178.933 -0.843 RESID 321 (R): CA 60.230 60.230 59.277 0.953 RESID 321 (R): CB 30.060 30.060 30.114 -0.054 RESID 321 (R): H 7.980 7.980 7.817 0.163 RESID 322 (L): N 121.220 121.220 121.446 -0.226 RESID 322 (L): HA 4.220 4.220 4.068 0.152 RESID 322 (L): C 177.870 177.870 178.448 -0.578 RESID 322 (L): CA 58.130 58.130 57.838 0.292 RESID 322 (L): CB 40.970 40.970 41.855 -0.885 RESID 322 (L): H 7.910 7.910 7.976 -0.066 RESID 323 (R): N 122.150 122.150 118.711 3.439 RESID 323 (R): HA 3.650 3.650 3.857 -0.207 RESID 323 (R): C 177.910 177.910 178.495 -0.585 RESID 323 (R): CA 60.830 60.830 59.812 1.018 RESID 323 (R): CB 30.530 30.530 30.107 0.423 RESID 323 (R): H 9.060 9.060 8.044 1.016 RESID 324 (R): N 115.770 115.770 118.876 -3.106 RESID 324 (R): HA 3.890 3.890 4.050 -0.160 RESID 324 (R): C 179.520 179.520 178.404 1.116 RESID 324 (R): CA 60.070 60.070 59.039 1.031 RESID 324 (R): CB 30.240 30.240 30.079 0.161 RESID 324 (R): H 8.420 8.420 8.135 0.285 RESID 325 (S): N 117.170 117.170 115.646 1.524 RESID 325 (S): HA 4.370 4.370 4.227 0.143 RESID 325 (S): C 176.900 176.900 176.875 0.025 RESID 325 (S): CA 61.770 61.770 61.818 -0.048 RESID 325 (S): CB 63.050 63.050 62.773 0.277 RESID 325 (S): H 8.070 8.070 8.033 0.037 RESID 326 (L): N 122.110 122.110 123.160 -1.050 RESID 326 (L): HA 4.170 4.170 3.958 0.212 RESID 326 (L): C 180.130 180.130 178.694 1.436 RESID 326 (L): CA 57.810 57.810 57.957 -0.147 RESID 326 (L): CB 41.810 41.810 41.664 0.146 RESID 326 (L): H 8.830 8.830 7.852 0.978 RESID 327 (K): N 121.730 121.730 119.137 2.593 RESID 327 (K): HA 4.000 4.000 3.849 0.151 RESID 327 (K): C 177.690 177.690 178.671 -0.981 RESID 327 (K): CA 59.350 59.350 59.638 -0.288 RESID 327 (K): CB 32.020 32.020 32.131 -0.111 RESID 327 (K): H 8.430 8.430 7.698 0.732 RESID 328 (Q): N 119.590 119.590 119.414 0.176 RESID 328 (Q): HA 4.080 4.080 4.164 -0.084 RESID 328 (Q): C 177.960 177.960 178.454 -0.494 RESID 328 (Q): CA 58.810 58.810 58.826 -0.016 RESID 328 (Q): CB 28.350 28.350 28.682 -0.332 RESID 328 (Q): H 7.960 7.960 7.881 0.079 RESID 329 (L): N 119.180 119.180 120.618 -1.438 RESID 329 (L): HA 4.150 4.150 4.019 0.131 RESID 329 (L): C 179.580 179.580 178.303 1.277 RESID 329 (L): CA 58.080 58.080 57.738 0.342 RESID 329 (L): CB 42.230 42.230 41.551 0.679 RESID 329 (L): H 8.100 8.100 7.971 0.129 RESID 330 (A): N 122.110 122.110 121.702 0.408 RESID 330 (A): HA 4.120 4.120 3.928 0.192 RESID 330 (A): C 180.530 180.530 179.526 1.004 RESID 330 (A): CA 55.170 55.170 55.498 -0.328 RESID 330 (A): CB 17.850 17.850 17.980 -0.129 RESID 330 (A): H 7.850 7.850 7.982 -0.132 RESID 331 (D): N 121.540 121.540 119.013 2.527 RESID 331 (D): HA 4.500 4.500 4.368 0.132 RESID 331 (D): C 179.080 179.080 178.472 0.608 RESID 331 (D): CA 57.480 57.480 57.324 0.156 RESID 331 (D): CB 40.040 40.040 40.185 -0.145 RESID 331 (D): H 8.460 8.460 7.945 0.515 RESID 332 (D): N 121.800 121.800 120.641 1.159 RESID 332 (D): HA 4.440 4.440 4.417 0.023 RESID 332 (D): C 179.100 179.100 178.479 0.621 RESID 332 (D): CA 57.550 57.550 57.366 0.184 RESID 332 (D): CB 40.210 40.210 40.572 -0.362 RESID 332 (D): H 8.760 8.760 8.111 0.649 RESID 333 (R): N 121.330 121.330 119.926 1.404 RESID 333 (R): HA 4.080 4.080 4.043 0.037 RESID 333 (R): C 178.180 178.180 178.563 -0.383 RESID 333 (R): CA 60.140 60.140 59.566 0.574 RESID 333 (R): CB 30.180 30.180 30.336 -0.156 RESID 333 (R): H 8.230 8.230 8.086 0.144 RESID 334 (T): N 116.080 116.080 116.449 -0.369 RESID 334 (T): HA 3.950 3.950 4.092 -0.142 RESID 334 (T): C 176.690 176.690 176.706 -0.016 RESID 334 (T): CA 66.830 66.830 66.987 -0.157 RESID 334 (T): CB 68.670 68.670 68.559 0.111 RESID 334 (T): H 8.070 8.070 7.865 0.205 RESID 335 (L): N 122.820 122.820 121.746 1.074 RESID 335 (L): HA 4.140 4.140 4.017 0.123 RESID 335 (L): C 180.040 180.040 178.931 1.109 RESID 335 (L): CA 57.860 57.860 57.825 0.035 RESID 335 (L): CB 41.890 41.890 41.605 0.285 RESID 335 (L): H 7.780 7.780 7.824 -0.044 RESID 336 (L): N 122.200 122.200 120.303 1.897 RESID 336 (L): HA 4.110 4.110 3.988 0.122 RESID 336 (L): C 179.360 179.360 178.615 0.745 RESID 336 (L): CA 58.030 58.030 57.990 0.040 RESID 336 (L): CB 42.040 42.040 41.839 0.201 RESID 336 (L): H 8.200 8.200 7.969 0.231 RESID 337 (M): N 117.140 117.140 118.040 -0.900 RESID 337 (M): HA 4.160 4.160 4.065 0.095 RESID 337 (M): C 177.000 177.000 178.244 -1.244 RESID 337 (M): CA 58.020 58.020 59.687 -1.667 RESID 337 (M): CB 31.960 31.960 32.403 -0.443 RESID 337 (M): H 8.340 8.340 7.947 0.393 RESID 338 (A): N 122.850 122.850 121.043 1.807 RESID 338 (A): HA 4.130 4.130 4.094 0.036 RESID 338 (A): C 180.420 180.420 179.601 0.819 RESID 338 (A): CA 55.050 55.050 55.120 -0.070 RESID 338 (A): CB 18.030 18.030 18.122 -0.092 RESID 338 (A): H 8.030 8.030 7.879 0.151 RESID 339 (G): N 107.140 107.140 107.148 -0.008 RESID 339 (G): C 175.240 175.240 176.285 -1.045 RESID 339 (G): CA 47.190 47.190 47.217 -0.027 RESID 339 (G): H 8.010 8.010 7.955 0.055 RESID 340 (V): N 121.560 121.560 122.473 -0.913 RESID 340 (V): HA 3.810 3.810 3.744 0.066 RESID 340 (V): C 176.960 176.960 178.292 -1.332 RESID 340 (V): CA 65.770 65.770 66.240 -0.470 RESID 340 (V): CB 31.920 31.920 31.256 0.664 RESID 340 (V): H 8.070 8.070 7.981 0.089 RESID 341 (S): N 112.890 112.890 115.529 -2.639 RESID 341 (S): HA 3.980 3.980 4.102 -0.122 RESID 341 (S): C 175.860 175.860 176.634 -0.774 RESID 341 (S): CA 61.430 61.430 61.942 -0.512 RESID 341 (S): CB 63.090 63.090 62.986 0.104 RESID 341 (S): H 7.840 7.840 8.196 -0.356 RESID 342 (H): N 119.110 119.110 121.271 -2.161 RESID 342 (H): HA 3.930 3.930 4.255 -0.325 RESID 342 (H): C 177.780 177.780 177.068 0.712 RESID 342 (H): CA 59.360 59.360 59.984 -0.624 RESID 342 (H): CB 29.980 29.980 30.188 -0.208 RESID 342 (H): H 7.700 7.700 7.826 -0.126 RESID 343 (D): N 120.910 120.910 119.420 1.490 RESID 343 (D): HA 4.460 4.460 4.419 0.041 RESID 343 (D): C 178.470 178.470 179.099 -0.629 RESID 343 (D): CA 57.280 57.280 57.216 0.064 RESID 343 (D): CB 39.910 39.910 40.566 -0.656 RESID 343 (D): H 8.740 8.740 8.065 0.675 RESID 344 (L): N 118.330 118.330 119.656 -1.326 RESID 344 (L): HA 4.210 4.210 4.128 0.082 RESID 344 (L): C 177.010 177.010 178.078 -1.068 RESID 344 (L): CA 56.900 56.900 56.639 0.261 RESID 344 (L): CB 43.220 43.220 41.713 1.507 RESID 344 (L): H 8.280 8.280 8.014 0.266 RESID 345 (R): N 114.530 114.530 118.774 -4.244 RESID 345 (R): HA 3.940 3.940 3.922 0.018 RESID 345 (R): C 178.840 178.840 177.825 1.015 RESID 345 (R): CA 59.550 59.550 59.793 -0.243 RESID 345 (R): CB 30.240 30.240 29.865 0.375 RESID 345 (R): H 7.470 7.470 7.801 -0.331 RESID 346 (T): N 115.740 115.740 115.194 0.546 RESID 346 (T): HA 4.380 4.380 4.149 0.231 RESID 346 (T): CA 66.650 66.650 68.169 -1.519 RESID 346 (T): CB 69.090 69.090 66.184 2.905 RESID 346 (T): H 7.590 7.590 7.584 0.006 RESID 347 (P): HA 3.960 3.960 4.255 -0.295 RESID 347 (P): CA 59.580 59.580 65.864 -6.284 RESID 347 (P): CB 31.380 31.380 31.206 0.174 RESID 348 (L): N 114.940 114.940 118.619 -3.679 RESID 348 (L): HA 3.950 3.950 3.938 0.012 RESID 348 (L): C 179.120 179.120 179.210 -0.090 RESID 348 (L): CA 58.450 58.450 58.184 0.267 RESID 348 (L): CB 41.360 41.360 41.543 -0.183 RESID 348 (L): H 6.890 6.890 7.521 -0.631 RESID 349 (T): N 116.280 116.280 115.320 0.960 RESID 349 (T): HA 3.930 3.930 3.891 0.039 RESID 349 (T): C 176.100 176.100 176.847 -0.747 RESID 349 (T): CA 66.760 66.760 66.612 0.148 RESID 349 (T): CB 68.770 68.770 68.514 0.256 RESID 349 (T): H 8.150 8.150 7.867 0.283 RESID 350 (R): N 121.320 121.320 121.166 0.154 RESID 350 (R): C 180.130 180.130 178.673 1.457 RESID 350 (R): CA 61.030 61.030 58.697 2.333 RESID 350 (R): CB 30.930 30.930 29.616 1.314 RESID 350 (R): H 7.550 7.550 7.804 -0.254 RESID 351 (I): N 122.390 122.390 119.729 2.661 RESID 351 (I): HA 3.720 3.720 3.673 0.047 RESID 351 (I): C 177.070 177.070 177.851 -0.781 RESID 351 (I): CA 65.960 65.960 65.189 0.771 RESID 351 (I): CB 37.600 37.600 37.405 0.195 RESID 351 (I): H 8.090 8.090 7.935 0.155 RESID 352 (R): N 120.450 120.450 121.062 -0.612 RESID 352 (R): CA 59.340 59.340 59.746 -0.406 RESID 352 (R): H 7.760 7.760 7.585 0.175 RESID 354 (A): HA 4.140 4.140 4.046 0.094 RESID 354 (A): C 180.620 180.620 179.758 0.862 RESID 354 (A): CA 55.150 55.150 54.725 0.425 RESID 354 (A): CB 17.860 17.860 18.841 -0.981 RESID 355 (T): N 107.520 107.520 113.418 -5.898 RESID 355 (T): HA 4.040 4.040 3.937 0.103 RESID 355 (T): C 177.250 177.250 177.145 0.105 RESID 355 (T): CA 65.160 65.160 65.523 -0.363 RESID 355 (T): CB 68.960 68.960 68.652 0.308 RESID 355 (T): H 7.970 7.970 7.945 0.025 RESID 356 (E): N 120.490 120.490 121.315 -0.825 RESID 356 (E): HA 4.090 4.090 4.084 0.006 RESID 356 (E): C 177.280 177.280 178.019 -0.739 RESID 356 (E): CA 58.020 58.020 58.602 -0.582 RESID 356 (E): CB 36.360 36.360 29.337 7.023 RESID 356 (E): H 7.390 7.390 7.799 -0.409 RESID 357 (M): N 115.660 115.660 116.123 -0.463 RESID 357 (M): CA 55.030 55.030 55.272 -0.242 RESID 357 (M): CB 32.660 32.660 33.472 -0.812 RESID 357 (M): H 7.500 7.500 7.498 0.002 RESID 358 (M): N 119.470 119.470 119.125 0.345 RESID 358 (M): HA 3.970 3.970 4.411 -0.441 RESID 358 (M): CA 57.260 57.260 55.687 1.573 RESID 358 (M): CB 33.940 33.940 33.315 0.625 RESID 358 (M): H 7.010 7.010 7.401 -0.391 RESID 362 (D): N 118.710 118.710 118.265 0.445 RESID 362 (D): HA 5.100 5.100 4.472 0.628 RESID 362 (D): C 176.740 176.740 176.308 0.432 RESID 362 (D): CA 53.680 53.680 52.910 0.770 RESID 362 (D): CB 40.930 40.930 41.163 -0.233 RESID 362 (D): H 7.620 7.620 7.416 0.204 RESID 363 (G): N 110.380 110.380 108.902 1.478 RESID 363 (G): CA 47.880 47.880 47.581 0.298 RESID 363 (G): H 7.930 7.930 8.118 -0.188 RESID 364 (Y): HA 4.690 4.690 4.627 0.063 RESID 364 (Y): C 177.610 177.610 177.508 0.102 RESID 364 (Y): CA 58.360 58.360 58.406 -0.046 RESID 364 (Y): CB 41.800 41.800 36.821 4.979 RESID 365 (L): N 123.910 123.910 121.158 2.752 RESID 365 (L): HA 3.920 3.920 3.921 -0.001 RESID 365 (L): C 178.180 178.180 178.863 -0.683 RESID 365 (L): CA 56.730 56.730 57.145 -0.415 RESID 365 (L): CB 41.930 41.930 41.486 0.444 RESID 365 (L): H 7.090 7.090 7.125 -0.035 RESID 366 (A): N 122.990 122.990 121.714 1.276 RESID 366 (A): HA 3.840 3.840 3.946 -0.106 RESID 366 (A): C 179.610 179.610 179.732 -0.122 RESID 366 (A): CA 55.240 55.240 54.941 0.299 RESID 366 (A): CB 18.420 18.420 18.242 0.178 RESID 366 (A): H 7.880 7.880 7.577 0.303 RESID 367 (E): N 116.920 116.920 119.114 -2.194 RESID 367 (E): HA 4.010 4.010 4.126 -0.116 RESID 367 (E): CA 59.420 59.420 59.339 0.081 RESID 367 (E): CB 29.620 29.620 29.656 -0.036 RESID 367 (E): H 8.110 8.110 8.177 -0.067 RESID 368 (S): N 115.550 115.550 116.468 -0.918 RESID 368 (S): HA 4.010 4.010 4.185 -0.175 RESID 368 (S): C 176.360 176.360 176.798 -0.438 RESID 368 (S): CA 61.780 61.780 61.817 -0.037 RESID 368 (S): CB 63.080 63.080 63.126 -0.046 RESID 368 (S): H 7.530 7.530 7.827 -0.297 RESID 369 (I): N 121.690 121.690 122.460 -0.770 RESID 369 (I): HA 3.820 3.820 3.924 -0.104 RESID 369 (I): CA 65.470 65.470 65.060 0.410 RESID 369 (I): CB 38.110 38.110 37.700 0.410 RESID 369 (I): H 8.380 8.380 7.825 0.555 RESID 370 (N): N 117.610 117.610 118.448 -0.838 RESID 370 (N): HA 4.320 4.320 4.324 -0.004 RESID 370 (N): CA 57.520 57.520 56.971 0.549 RESID 370 (N): CB 38.570 38.570 38.240 0.330 RESID 370 (N): H 8.240 8.240 8.132 0.108 RESID 371 (K): N 121.310 121.310 120.629 0.681 RESID 371 (K): H 7.930 7.930 7.872 0.058 RESID 372 (D): C 179.300 179.300 178.876 0.424 RESID 373 (I): N 122.910 122.910 120.259 2.651 RESID 373 (I): HA 3.630 3.630 3.612 0.018 RESID 373 (I): C 178.330 178.330 177.903 0.427 RESID 373 (I): CA 65.050 65.050 65.329 -0.279 RESID 373 (I): CB 37.010 37.010 37.749 -0.739 RESID 373 (I): H 8.690 8.690 7.912 0.778 RESID 374 (E): N 120.310 120.310 119.533 0.777 RESID 374 (E): HA 4.120 4.120 3.920 0.200 RESID 374 (E): C 179.740 179.740 179.081 0.659 RESID 374 (E): CA 59.570 59.570 59.740 -0.170 RESID 374 (E): CB 28.910 28.910 29.217 -0.307 RESID 374 (E): H 8.030 8.030 7.896 0.134 RESID 375 (E): N 121.960 121.960 120.132 1.828 RESID 375 (E): HA 4.140 4.140 4.111 0.029 RESID 375 (E): C 178.810 178.810 178.490 0.320 RESID 375 (E): CA 59.830 59.830 59.277 0.553 RESID 375 (E): CB 29.220 29.220 29.395 -0.175 RESID 375 (E): H 8.050 8.050 7.923 0.127 RESID 376 (C): N 117.240 117.240 117.724 -0.484 RESID 376 (C): HA 3.980 3.980 3.987 -0.007 RESID 376 (C): CA 64.720 64.720 63.852 0.868 RESID 376 (C): CB 27.120 27.120 27.728 -0.608 RESID 376 (C): H 8.140 8.140 7.913 0.227 RESID 377 (N): N 117.140 117.140 118.270 -1.130 RESID 377 (N): HA 4.200 4.200 4.425 -0.225 RESID 377 (N): C 179.750 179.750 177.077 2.673 RESID 377 (N): CA 56.570 56.570 56.461 0.109 RESID 377 (N): CB 38.420 38.420 38.407 0.012 RESID 377 (N): H 8.450 8.450 8.124 0.326 RESID 378 (A): N 122.800 122.800 122.800 0.000 RESID 378 (A): HA 4.130 4.130 4.097 0.033 RESID 378 (A): C 180.510 180.510 179.616 0.894 RESID 378 (A): CA 55.120 55.120 54.988 0.132 RESID 378 (A): CB 17.960 17.960 18.567 -0.607 RESID 378 (A): H 8.050 8.050 7.722 0.328 RESID 379 (I): N 120.320 120.320 119.246 1.074 RESID 379 (I): HA 3.810 3.810 3.617 0.193 RESID 379 (I): CA 64.560 64.560 65.637 -1.077 RESID 379 (I): CB 38.080 38.080 37.905 0.175 RESID 379 (I): H 7.990 7.990 7.699 0.291 RESID 381 (E): N 118.800 118.800 119.801 -1.001 RESID 381 (E): HA 3.970 3.970 3.929 0.041 RESID 381 (E): C 178.440 178.440 178.814 -0.374 RESID 381 (E): CA 59.260 59.260 59.761 -0.501 RESID 381 (E): CB 29.570 29.570 29.444 0.126 RESID 381 (E): H 8.080 8.080 8.092 -0.012 RESID 382 (Q): N 117.000 117.000 119.457 -2.457 RESID 382 (Q): HA 4.050 4.050 4.272 -0.222 RESID 382 (Q): C 177.550 177.550 178.425 -0.875 RESID 382 (Q): CA 58.090 58.090 58.776 -0.686 RESID 382 (Q): CB 31.560 31.560 28.691 2.869 RESID 382 (Q): H 7.690 7.690 8.082 -0.392 RESID 383 (F): N 118.670 118.670 120.735 -2.065 RESID 383 (F): HA 4.490 4.490 4.227 0.263 RESID 383 (F): C 176.570 176.570 177.455 -0.885 RESID 383 (F): CA 59.700 59.700 61.307 -1.607 RESID 383 (F): CB 39.310 39.310 39.086 0.224 RESID 383 (F): H 7.990 7.990 7.905 0.085 RESID 384 (I): N 117.450 117.450 119.789 -2.339 RESID 384 (I): HA 3.730 3.730 3.541 0.189 RESID 384 (I): C 177.450 177.450 178.012 -0.562 RESID 384 (I): CA 63.570 63.570 65.099 -1.529 RESID 384 (I): CB 37.630 37.630 37.669 -0.039 RESID 384 (I): H 7.900 7.900 7.874 0.026 RESID 385 (D): N 119.220 119.220 120.597 -1.377 RESID 385 (D): HA 4.450 4.450 4.424 0.026 RESID 385 (D): C 177.690 177.690 178.084 -0.394 RESID 385 (D): CA 56.370 56.370 57.255 -0.885 RESID 385 (D): CB 41.000 41.000 40.533 0.467 RESID 385 (D): H 7.730 7.730 7.995 -0.265 RESID 386 (Y): N 117.910 117.910 119.426 -1.516 RESID 386 (Y): HA 4.480 4.480 4.216 0.264 RESID 386 (Y): C 176.320 176.320 176.984 -0.664 RESID 386 (Y): CA 58.650 58.650 60.848 -2.198 RESID 386 (Y): CB 38.660 38.660 38.977 -0.317 RESID 386 (Y): H 7.730 7.730 7.750 -0.020 RESID 387 (L): N 120.380 120.380 117.326 3.054 RESID 387 (L): HA 4.210 4.210 4.090 0.120 RESID 387 (L): C 175.900 175.900 177.409 -1.509 RESID 387 (L): CA 55.240 55.240 56.156 -0.916 RESID 387 (L): CB 42.100 42.100 42.243 -0.143 RESID 387 (L): H 7.600 7.600 7.608 -0.008 N HA C CA CB H RESID 283 (P): ----- -0.271 ----- 0.425 -0.288 ----- RESID 284 (I): -3.733 -0.148 ----- -0.314 -0.929 0.367 RESID 286 (E): ----- ----- 1.484 0.172 -0.275 ----- RESID 287 (L): 1.415 0.053 -0.808 0.167 -0.593 0.236 RESID 288 (S): 2.522 -0.158 -1.186 1.031 -0.093 0.165 RESID 289 (N): -2.190 -0.193 -0.084 0.071 0.288 0.477 RESID 290 (T): 0.223 -0.082 -0.405 0.710 -0.587 0.109 RESID 291 (F): 1.088 -0.124 -0.628 0.892 0.158 0.521 RESID 292 (D): -0.725 -0.127 -0.435 -0.006 -0.089 0.152 RESID 293 (K): -1.025 -0.034 0.674 0.311 -0.064 -0.112 RESID 294 (I): 2.497 -0.149 0.768 -0.222 0.417 -0.198 RESID 295 (A): 1.168 -0.261 0.093 -0.153 -0.460 0.751 RESID 296 (E): -1.741 -0.041 -0.297 0.659 -0.088 -0.290 RESID 297 (G): -1.843 ----- -0.358 -0.496 ----- -0.036 RESID 298 (N): 1.237 0.043 -0.773 0.237 -1.395 0.136 RESID 299 (L): -5.450 -0.264 -0.577 -0.107 -0.588 -0.645 RESID 300 (E): -3.191 -0.089 0.386 -0.315 0.046 -0.285 RESID 301 (A): 0.737 -0.491 -1.389 0.976 -1.127 -0.548 RESID 302 (E): -1.025 -0.299 0.724 -0.170 -0.378 -0.475 RESID 303 (V): 5.341 0.077 ----- 0.685 0.400 0.430 RESID 304 (P): ----- -0.028 ----- 0.720 -1.060 ----- RESID 305 (H): -9.773 0.015 -2.495 0.656 0.274 -0.653 RESID 306 (Q): -3.969 0.066 ----- -0.216 1.795 -0.260 RESID 307 (N): -0.999 -0.144 0.531 -0.327 -0.807 0.095 RESID 308 (R): -1.407 0.191 ----- 0.193 2.114 -0.547 RESID 309 (A): ----- 0.243 -0.393 -1.292 -0.370 ----- RESID 310 (D): -1.397 0.053 -0.378 -0.700 0.939 -0.297 RESID 311 (E): 1.512 0.069 -0.792 ----- ----- 0.917 RESID 312 (I): -0.286 -0.172 -0.473 -0.810 -1.663 -0.027 RESID 313 (G): -0.717 ----- 0.191 -0.287 ----- -0.449 RESID 314 (I): -0.911 -0.053 10.308 -0.053 -0.401 0.006 RESID 315 (L): 0.687 0.212 0.126 -0.240 0.014 -0.237 RESID 316 (A): 1.565 -0.079 -0.031 0.574 1.476 0.667 RESID 317 (K): -2.162 0.000 0.579 1.019 0.491 0.541 RESID 318 (S): 2.429 0.204 0.038 0.300 0.083 0.326 RESID 319 (I): 3.648 0.027 -0.331 -0.179 -0.490 0.638 RESID 320 (E): 2.568 0.662 -0.802 -0.985 -1.158 0.031 RESID 321 (R): 0.213 -0.071 -0.843 0.953 -0.054 0.163 RESID 322 (L): -0.226 0.152 -0.578 0.292 -0.885 -0.066 RESID 323 (R): 3.439 -0.207 -0.585 1.018 0.423 1.016 RESID 324 (R): -3.106 -0.160 1.116 1.031 0.161 0.285 RESID 325 (S): 1.524 0.143 0.025 -0.048 0.277 0.037 RESID 326 (L): -1.050 0.212 1.436 -0.147 0.146 0.978 RESID 327 (K): 2.593 0.151 -0.981 -0.288 -0.111 0.732 RESID 328 (Q): 0.176 -0.084 -0.494 -0.016 -0.332 0.079 RESID 329 (L): -1.438 0.131 1.277 0.342 0.679 0.129 RESID 330 (A): 0.408 0.192 1.004 -0.328 -0.129 -0.132 RESID 331 (D): 2.527 0.132 0.608 0.156 -0.145 0.515 RESID 332 (D): 1.159 0.023 0.621 0.184 -0.362 0.649 RESID 333 (R): 1.404 0.037 -0.383 0.574 -0.156 0.144 RESID 334 (T): -0.369 -0.142 -0.016 -0.157 0.111 0.205 RESID 335 (L): 1.074 0.123 1.109 0.035 0.285 -0.044 RESID 336 (L): 1.897 0.122 0.745 0.040 0.201 0.231 RESID 337 (M): -0.900 0.095 -1.244 -1.667 -0.443 0.393 RESID 338 (A): 1.807 0.036 0.819 -0.070 -0.092 0.151 RESID 339 (G): -0.008 ----- -1.045 -0.027 ----- 0.055 RESID 340 (V): -0.913 0.066 -1.332 -0.470 0.664 0.089 RESID 341 (S): -2.639 -0.122 -0.774 -0.512 0.104 -0.356 RESID 342 (H): -2.161 -0.325 0.712 -0.624 -0.208 -0.126 RESID 343 (D): 1.490 0.041 -0.629 0.064 -0.656 0.675 RESID 344 (L): -1.326 0.082 -1.068 0.261 1.507 0.266 RESID 345 (R): -4.244 0.018 1.015 -0.243 0.375 -0.331 RESID 346 (T): 0.546 0.231 ----- -1.519 2.905 0.006 RESID 347 (P): ----- -0.295 ----- -6.284 0.174 ----- RESID 348 (L): -3.679 0.012 -0.090 0.267 -0.183 -0.631 RESID 349 (T): 0.960 0.039 -0.747 0.148 0.256 0.283 RESID 350 (R): 0.154 ----- 1.457 2.333 1.314 -0.254 RESID 351 (I): 2.661 0.047 -0.781 0.771 0.195 0.155 RESID 352 (R): -0.612 ----- ----- -0.406 ----- 0.175 RESID 354 (A): ----- 0.094 0.862 0.425 -0.981 ----- RESID 355 (T): -5.898 0.103 0.105 -0.363 0.308 0.025 RESID 356 (E): -0.825 0.006 -0.739 -0.582 7.023 -0.409 RESID 357 (M): -0.463 ----- ----- -0.242 -0.812 0.002 RESID 358 (M): 0.345 -0.441 ----- 1.573 0.625 -0.391 RESID 362 (D): 0.445 0.628 0.432 0.770 -0.233 0.204 RESID 363 (G): 1.478 ----- ----- 0.298 ----- -0.188 RESID 364 (Y): ----- 0.063 0.102 -0.046 4.979 ----- RESID 365 (L): 2.752 -0.001 -0.683 -0.415 0.444 -0.035 RESID 366 (A): 1.276 -0.106 -0.122 0.299 0.178 0.303 RESID 367 (E): -2.194 -0.116 ----- 0.081 -0.036 -0.067 RESID 368 (S): -0.918 -0.175 -0.438 -0.037 -0.046 -0.297 RESID 369 (I): -0.770 -0.104 ----- 0.410 0.410 0.555 RESID 370 (N): -0.838 -0.004 ----- 0.549 0.330 0.108 RESID 371 (K): 0.681 ----- ----- ----- ----- 0.058 RESID 372 (D): ----- ----- 0.424 ----- ----- ----- RESID 373 (I): 2.651 0.018 0.427 -0.279 -0.739 0.778 RESID 374 (E): 0.777 0.200 0.659 -0.170 -0.307 0.134 RESID 375 (E): 1.828 0.029 0.320 0.553 -0.175 0.127 RESID 376 (C): -0.484 -0.007 ----- 0.868 -0.608 0.227 RESID 377 (N): -1.130 -0.225 2.673 0.109 0.012 0.326 RESID 378 (A): 0.000 0.033 0.894 0.132 -0.607 0.328 RESID 379 (I): 1.074 0.193 ----- -1.077 0.175 0.291 RESID 381 (E): -1.001 0.041 -0.374 -0.501 0.126 -0.012 RESID 382 (Q): -2.457 -0.222 -0.875 -0.686 2.869 -0.392 RESID 383 (F): -2.065 0.263 -0.885 -1.607 0.224 0.085 RESID 384 (I): -2.339 0.189 -0.562 -1.529 -0.039 0.026 RESID 385 (D): -1.377 0.026 -0.394 -0.885 0.467 -0.265 RESID 386 (Y): -1.516 0.264 -0.664 -2.198 -0.317 -0.020 RESID 387 (L): 3.054 0.120 -1.509 -0.916 -0.143 -0.008 DATA CS_STAT_INFO N RMS: 2.289 ppm Count: 91 Average Difference: 0.225 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 98 Average Difference: -0.036 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 1.423 ppm Count: 81 Average Difference: -0.040 +/- 1.431 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 97 Average Difference: 0.095 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 92 Average Difference: -0.172 +/- 1.171 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 91 Average Difference: -0.093 +/- 0.370 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.029 0.341 RESID 281 (T): CA 62.690 62.690 65.179 -2.489 RESID 281 (T): CB 69.730 69.730 68.758 0.972 RESID 283 (P): HA 4.170 4.170 4.105 0.065 RESID 283 (P): CA 66.080 66.080 65.631 0.449 RESID 283 (P): CB 30.910 30.910 31.190 -0.280 RESID 284 (I): N 115.300 115.300 118.920 -3.620 RESID 284 (I): HA 3.570 3.570 3.708 -0.138 RESID 284 (I): CA 64.830 64.830 65.217 -0.387 RESID 284 (I): CB 36.880 36.880 37.820 -0.940 RESID 284 (I): H 7.600 7.600 7.206 0.394 RESID 286 (E): C 180.810 180.810 179.470 1.340 RESID 286 (E): CA 59.930 59.930 59.914 0.016 RESID 286 (E): CB 29.550 29.550 29.825 -0.275 RESID 287 (L): N 120.740 120.740 119.891 0.849 RESID 287 (L): HA 4.110 4.110 4.073 0.037 RESID 287 (L): C 178.410 178.410 179.361 -0.951 RESID 287 (L): CA 58.100 58.100 57.913 0.187 RESID 287 (L): CB 41.370 41.370 41.915 -0.545 RESID 287 (L): H 8.520 8.520 8.436 0.084 RESID 288 (S): N 118.110 118.110 116.194 1.916 RESID 288 (S): HA 4.100 4.100 4.267 -0.167 RESID 288 (S): C 175.880 175.880 176.874 -0.994 RESID 288 (S): CA 62.700 62.700 62.169 0.531 RESID 288 (S): CB 62.860 62.860 62.923 -0.063 RESID 288 (S): H 8.510 8.510 8.177 0.333 RESID 289 (N): N 119.190 119.190 119.962 -0.772 RESID 289 (N): HA 4.550 4.550 4.730 -0.180 RESID 289 (N): C 177.970 177.970 177.783 0.187 RESID 289 (N): CA 56.080 56.080 55.982 0.098 RESID 289 (N): CB 38.410 38.410 38.172 0.238 RESID 289 (N): H 8.430 8.430 7.948 0.482 RESID 290 (T): N 118.080 118.080 117.742 0.338 RESID 290 (T): HA 3.890 3.890 4.060 -0.170 RESID 290 (T): C 175.800 175.800 176.245 -0.445 RESID 290 (T): CA 67.860 67.860 66.406 1.454 RESID 290 (T): CB 68.140 68.140 68.305 -0.165 RESID 290 (T): H 7.920 7.920 7.866 0.054 RESID 291 (F): N 122.120 122.120 121.124 0.996 RESID 291 (F): HA 4.010 4.010 4.158 -0.148 RESID 291 (F): C 176.820 176.820 177.498 -0.678 RESID 291 (F): CA 62.940 62.940 62.237 0.703 RESID 291 (F): CB 38.690 38.690 38.480 0.210 RESID 291 (F): H 8.660 8.660 8.227 0.433 RESID 292 (D): N 118.920 118.920 119.609 -0.689 RESID 292 (D): HA 4.290 4.290 4.417 -0.127 RESID 292 (D): C 178.560 178.560 178.972 -0.412 RESID 292 (D): CA 57.720 57.720 57.740 -0.020 RESID 292 (D): CB 40.090 40.090 40.196 -0.106 RESID 292 (D): H 8.240 8.240 8.098 0.142 RESID 293 (K): N 118.360 118.360 119.766 -1.406 RESID 293 (K): HA 4.080 4.080 4.093 -0.013 RESID 293 (K): C 179.610 179.610 179.075 0.535 RESID 293 (K): CA 59.330 59.330 58.824 0.506 RESID 293 (K): CB 32.270 32.270 32.252 0.018 RESID 293 (K): H 7.510 7.510 7.663 -0.153 RESID 294 (I): N 122.110 122.110 119.623 2.487 RESID 294 (I): HA 3.610 3.610 3.746 -0.136 RESID 294 (I): C 179.460 179.460 178.664 0.796 RESID 294 (I): CA 65.020 65.020 65.269 -0.249 RESID 294 (I): CB 38.150 38.150 37.682 0.468 RESID 294 (I): H 7.830 7.830 8.020 -0.190 RESID 295 (A): N 123.760 123.760 122.680 1.080 RESID 295 (A): HA 3.850 3.850 4.121 -0.271 RESID 295 (A): C 178.980 178.980 178.994 -0.014 RESID 295 (A): CA 54.770 54.770 54.912 -0.142 RESID 295 (A): CB 17.810 17.810 18.354 -0.544 RESID 295 (A): H 8.850 8.850 8.171 0.679 RESID 296 (E): N 115.640 115.640 116.261 -0.621 RESID 296 (E): HA 4.260 4.260 4.328 -0.068 RESID 296 (E): C 176.660 176.660 176.750 -0.090 RESID 296 (E): CA 56.290 56.290 55.846 0.444 RESID 296 (E): CB 29.830 29.830 29.754 0.076 RESID 296 (E): H 7.480 7.480 7.760 -0.280 RESID 297 (G): N 106.840 106.840 108.500 -1.660 RESID 297 (G): C 173.990 173.990 174.430 -0.440 RESID 297 (G): CA 45.090 45.090 45.510 -0.420 RESID 297 (G): H 7.830 7.830 7.935 -0.105 RESID 298 (N): N 119.860 119.860 118.836 1.024 RESID 298 (N): HA 4.890 4.890 4.836 0.054 RESID 298 (N): C 174.460 174.460 175.372 -0.912 RESID 298 (N): CA 51.670 51.670 51.315 0.355 RESID 298 (N): CB 36.830 36.830 38.254 -1.424 RESID 298 (N): H 8.190 8.190 8.054 0.136 RESID 299 (L): N 120.360 120.360 125.711 -5.351 RESID 299 (L): HA 4.120 4.120 4.343 -0.223 RESID 299 (L): C 176.110 176.110 176.895 -0.785 RESID 299 (L): CA 55.140 55.140 55.459 -0.319 RESID 299 (L): CB 41.060 41.060 41.446 -0.386 RESID 299 (L): H 7.960 7.960 8.357 -0.397 RESID 300 (E): N 115.540 115.540 119.715 -4.175 RESID 300 (E): HA 4.220 4.220 4.256 -0.036 RESID 300 (E): C 176.020 176.020 176.262 -0.242 RESID 300 (E): CA 55.320 55.320 56.785 -1.465 RESID 300 (E): CB 29.410 29.410 29.741 -0.332 RESID 300 (E): H 7.820 7.820 8.281 -0.461 RESID 301 (A): N 123.500 123.500 123.180 0.320 RESID 301 (A): HA 3.960 3.960 4.228 -0.268 RESID 301 (A): C 175.350 175.350 177.001 -1.651 RESID 301 (A): CA 52.540 52.540 52.117 0.423 RESID 301 (A): CB 18.860 18.860 19.620 -0.760 RESID 301 (A): H 6.790 6.790 7.597 -0.807 RESID 302 (E): N 120.330 120.330 122.680 -2.350 RESID 302 (E): HA 4.150 4.150 4.360 -0.210 RESID 302 (E): C 176.420 176.420 176.144 0.276 RESID 302 (E): CA 55.560 55.560 55.429 0.131 RESID 302 (E): CB 30.330 30.330 30.762 -0.432 RESID 302 (E): H 7.930 7.930 8.315 -0.385 RESID 303 (V): N 128.340 128.340 121.907 6.433 RESID 303 (V): HA 4.270 4.270 4.118 0.152 RESID 303 (V): CA 60.370 60.370 60.007 0.363 RESID 303 (V): CB 32.210 32.210 31.494 0.716 RESID 303 (V): H 8.800 8.800 8.358 0.442 RESID 304 (P): HA 4.480 4.480 4.466 0.014 RESID 304 (P): CA 62.680 62.680 62.527 0.153 RESID 304 (P): CB 32.190 32.190 32.601 -0.411 RESID 305 (H): N 103.700 103.700 112.761 -9.061 RESID 305 (H): HA 4.240 4.240 4.225 0.015 RESID 305 (H): C 174.430 174.430 176.312 -1.882 RESID 305 (H): CA 58.230 58.230 57.293 0.937 RESID 305 (H): CB 27.640 27.640 27.060 0.580 RESID 305 (H): H 7.740 7.740 8.339 -0.599 RESID 306 (Q): N 114.530 114.530 118.138 -3.608 RESID 306 (Q): HA 4.070 4.070 3.915 0.155 RESID 306 (Q): CA 58.460 58.460 59.256 -0.796 RESID 306 (Q): CB 30.590 30.590 28.724 1.866 RESID 306 (Q): H 8.000 8.000 8.212 -0.212 RESID 307 (N): N 113.090 113.090 113.245 -0.155 RESID 307 (N): HA 4.690 4.690 4.653 0.037 RESID 307 (N): C 175.530 175.530 175.355 0.175 RESID 307 (N): CA 52.730 52.730 52.883 -0.153 RESID 307 (N): CB 37.630 37.630 38.109 -0.479 RESID 307 (N): H 8.330 8.330 8.182 0.148 RESID 308 (R): N 119.530 119.530 120.905 -1.375 RESID 308 (R): HA 4.540 4.540 4.290 0.250 RESID 308 (R): CA 56.810 56.810 56.689 0.121 RESID 308 (R): CB 33.160 33.160 30.854 2.306 RESID 308 (R): H 7.140 7.140 7.796 -0.656 RESID 309 (A): HA 4.560 4.560 4.304 0.256 RESID 309 (A): C 176.610 176.610 176.770 -0.160 RESID 309 (A): CA 51.270 51.270 52.356 -1.086 RESID 309 (A): CB 18.860 18.860 19.250 -0.390 RESID 310 (D): N 117.610 117.610 119.064 -1.454 RESID 310 (D): HA 4.700 4.700 4.649 0.051 RESID 310 (D): C 176.680 176.680 177.063 -0.383 RESID 310 (D): CA 52.190 52.190 52.888 -0.698 RESID 310 (D): CB 41.620 41.620 40.661 0.959 RESID 310 (D): H 7.420 7.420 7.716 -0.296 RESID 311 (E): N 119.000 119.000 117.361 1.639 RESID 311 (E): HA 4.120 4.120 4.061 0.059 RESID 311 (E): C 177.840 177.840 178.605 -0.765 RESID 311 (E): H 9.640 9.640 8.723 0.917 RESID 312 (I): N 119.390 119.390 119.848 -0.458 RESID 312 (I): HA 3.570 3.570 3.742 -0.172 RESID 312 (I): C 177.330 177.330 177.811 -0.481 RESID 312 (I): CA 63.630 63.630 64.494 -0.864 RESID 312 (I): CB 35.890 35.890 37.583 -1.693 RESID 312 (I): H 7.400 7.400 7.506 -0.106 RESID 313 (G): N 107.930 107.930 108.532 -0.602 RESID 313 (G): C 176.100 176.100 175.899 0.201 RESID 313 (G): CA 47.020 47.020 47.295 -0.275 RESID 313 (G): H 7.480 7.480 7.895 -0.415 RESID 314 (I): N 121.610 121.610 122.554 -0.944 RESID 314 (I): HA 3.630 3.630 3.680 -0.050 RESID 314 (I): C 187.930 187.930 177.592 10.338 RESID 314 (I): CA 65.020 65.020 65.089 -0.069 RESID 314 (I): CB 37.570 37.570 37.983 -0.414 RESID 314 (I): H 7.570 7.570 7.565 0.005 RESID 315 (L): N 121.650 121.650 120.818 0.832 RESID 315 (L): HA 4.170 4.170 3.961 0.209 RESID 315 (L): C 178.460 178.460 178.320 0.140 RESID 315 (L): CA 57.790 57.790 57.939 -0.149 RESID 315 (L): CB 41.540 41.540 41.524 0.016 RESID 315 (L): H 7.580 7.580 7.876 -0.296 RESID 316 (A): N 122.590 122.590 121.229 1.361 RESID 316 (A): HA 3.810 3.810 3.895 -0.085 RESID 316 (A): C 179.600 179.600 179.591 0.009 RESID 316 (A): CA 55.880 55.880 55.316 0.564 RESID 316 (A): CB 19.650 19.650 18.165 1.485 RESID 316 (A): H 8.790 8.790 8.122 0.668 RESID 317 (K): N 116.630 116.630 118.728 -2.098 RESID 317 (K): HA 3.930 3.930 3.902 0.028 RESID 317 (K): C 179.780 179.780 179.083 0.697 RESID 317 (K): CA 60.540 60.540 59.581 0.959 RESID 317 (K): CB 32.670 32.670 32.224 0.446 RESID 317 (K): H 8.500 8.500 7.953 0.547 RESID 318 (S): N 118.440 118.440 116.300 2.140 RESID 318 (S): HA 4.400 4.400 4.167 0.233 RESID 318 (S): C 176.730 176.730 176.491 0.239 RESID 318 (S): CA 62.450 62.450 62.329 0.121 RESID 318 (S): CB 62.980 62.980 63.037 -0.057 RESID 318 (S): H 8.070 8.070 7.730 0.340 RESID 319 (I): N 125.300 125.300 121.898 3.402 RESID 319 (I): HA 3.570 3.570 3.509 0.061 RESID 319 (I): C 177.190 177.190 177.500 -0.310 RESID 319 (I): CA 65.220 65.220 65.128 0.092 RESID 319 (I): CB 37.120 37.120 37.669 -0.549 RESID 319 (I): H 8.250 8.250 7.550 0.700 RESID 320 (E): N 122.800 122.800 120.007 2.793 RESID 320 (E): HA 4.570 4.570 3.870 0.700 RESID 320 (E): C 177.880 177.880 178.320 -0.440 RESID 320 (E): CA 58.270 58.270 59.460 -1.190 RESID 320 (E): CB 27.940 27.940 29.186 -1.246 RESID 320 (E): H 8.090 8.090 8.061 0.029 RESID 321 (R): N 119.530 119.530 119.691 -0.161 RESID 321 (R): HA 3.960 3.960 4.054 -0.094 RESID 321 (R): C 178.090 178.090 178.623 -0.533 RESID 321 (R): CA 60.230 60.230 59.286 0.944 RESID 321 (R): CB 30.060 30.060 30.167 -0.107 RESID 321 (R): H 7.980 7.980 7.738 0.242 RESID 322 (L): N 121.220 121.220 120.651 0.569 RESID 322 (L): HA 4.220 4.220 4.071 0.149 RESID 322 (L): C 177.870 177.870 178.564 -0.694 RESID 322 (L): CA 58.130 58.130 57.790 0.340 RESID 322 (L): CB 40.970 40.970 41.770 -0.800 RESID 322 (L): H 7.910 7.910 7.887 0.023 RESID 323 (R): N 122.150 122.150 118.722 3.428 RESID 323 (R): HA 3.650 3.650 3.838 -0.188 RESID 323 (R): C 177.910 177.910 178.439 -0.529 RESID 323 (R): CA 60.830 60.830 59.972 0.858 RESID 323 (R): CB 30.530 30.530 30.175 0.355 RESID 323 (R): H 9.060 9.060 8.170 0.890 RESID 324 (R): N 115.770 115.770 118.669 -2.899 RESID 324 (R): HA 3.890 3.890 4.008 -0.118 RESID 324 (R): C 179.520 179.520 178.308 1.212 RESID 324 (R): CA 60.070 60.070 59.651 0.419 RESID 324 (R): CB 30.240 30.240 30.295 -0.055 RESID 324 (R): H 8.420 8.420 8.186 0.234 RESID 325 (S): N 117.170 117.170 115.456 1.714 RESID 325 (S): HA 4.370 4.370 4.213 0.157 RESID 325 (S): C 176.900 176.900 176.717 0.183 RESID 325 (S): CA 61.770 61.770 61.863 -0.093 RESID 325 (S): CB 63.050 63.050 62.898 0.152 RESID 325 (S): H 8.070 8.070 7.975 0.095 RESID 326 (L): N 122.110 122.110 123.167 -1.057 RESID 326 (L): HA 4.170 4.170 3.960 0.210 RESID 326 (L): C 180.130 180.130 178.687 1.443 RESID 326 (L): CA 57.810 57.810 57.943 -0.133 RESID 326 (L): CB 41.810 41.810 41.668 0.142 RESID 326 (L): H 8.830 8.830 7.825 1.005 RESID 327 (K): N 121.730 121.730 119.173 2.557 RESID 327 (K): HA 4.000 4.000 3.825 0.175 RESID 327 (K): C 177.690 177.690 178.788 -1.098 RESID 327 (K): CA 59.350 59.350 59.811 -0.461 RESID 327 (K): CB 32.020 32.020 32.244 -0.224 RESID 327 (K): H 8.430 8.430 7.735 0.695 RESID 328 (Q): N 119.590 119.590 119.132 0.458 RESID 328 (Q): HA 4.080 4.080 4.058 0.022 RESID 328 (Q): C 177.960 177.960 178.378 -0.418 RESID 328 (Q): CA 58.810 58.810 58.901 -0.091 RESID 328 (Q): CB 28.350 28.350 28.713 -0.363 RESID 328 (Q): H 7.960 7.960 7.811 0.149 RESID 329 (L): N 119.180 119.180 120.592 -1.412 RESID 329 (L): HA 4.150 4.150 4.018 0.132 RESID 329 (L): C 179.580 179.580 178.309 1.271 RESID 329 (L): CA 58.080 58.080 57.722 0.358 RESID 329 (L): CB 42.230 42.230 41.559 0.671 RESID 329 (L): H 8.100 8.100 7.945 0.155 RESID 330 (A): N 122.110 122.110 121.685 0.425 RESID 330 (A): HA 4.120 4.120 3.904 0.216 RESID 330 (A): C 180.530 180.530 179.502 1.028 RESID 330 (A): CA 55.170 55.170 55.485 -0.315 RESID 330 (A): CB 17.850 17.850 17.946 -0.096 RESID 330 (A): H 7.850 7.850 7.993 -0.143 RESID 331 (D): N 121.540 121.540 118.695 2.845 RESID 331 (D): HA 4.500 4.500 4.323 0.177 RESID 331 (D): C 179.080 179.080 178.223 0.857 RESID 331 (D): CA 57.480 57.480 57.836 -0.356 RESID 331 (D): CB 40.040 40.040 40.286 -0.246 RESID 331 (D): H 8.460 8.460 7.901 0.559 RESID 332 (D): N 121.800 121.800 119.938 1.862 RESID 332 (D): HA 4.440 4.440 4.364 0.076 RESID 332 (D): C 179.100 179.100 178.329 0.771 RESID 332 (D): CA 57.550 57.550 57.034 0.516 RESID 332 (D): CB 40.210 40.210 41.181 -0.971 RESID 332 (D): H 8.760 8.760 7.968 0.792 RESID 333 (R): N 121.330 121.330 119.444 1.886 RESID 333 (R): HA 4.080 4.080 4.048 0.032 RESID 333 (R): C 178.180 178.180 178.638 -0.458 RESID 333 (R): CA 60.140 60.140 59.717 0.423 RESID 333 (R): CB 30.180 30.180 30.306 -0.126 RESID 333 (R): H 8.230 8.230 7.998 0.232 RESID 334 (T): N 116.080 116.080 116.552 -0.472 RESID 334 (T): HA 3.950 3.950 4.081 -0.131 RESID 334 (T): C 176.690 176.690 176.660 0.030 RESID 334 (T): CA 66.830 66.830 67.168 -0.338 RESID 334 (T): CB 68.670 68.670 68.347 0.323 RESID 334 (T): H 8.070 8.070 7.880 0.190 RESID 335 (L): N 122.820 122.820 121.457 1.363 RESID 335 (L): HA 4.140 4.140 4.013 0.127 RESID 335 (L): C 180.040 180.040 178.684 1.356 RESID 335 (L): CA 57.860 57.860 57.851 0.009 RESID 335 (L): CB 41.890 41.890 41.537 0.353 RESID 335 (L): H 7.780 7.780 7.804 -0.024 RESID 336 (L): N 122.200 122.200 120.292 1.908 RESID 336 (L): HA 4.110 4.110 3.990 0.120 RESID 336 (L): C 179.360 179.360 178.639 0.721 RESID 336 (L): CA 58.030 58.030 57.986 0.043 RESID 336 (L): CB 42.040 42.040 41.845 0.195 RESID 336 (L): H 8.200 8.200 7.945 0.255 RESID 337 (M): N 117.140 117.140 118.035 -0.895 RESID 337 (M): HA 4.160 4.160 4.067 0.093 RESID 337 (M): C 177.000 177.000 178.246 -1.246 RESID 337 (M): CA 58.020 58.020 59.693 -1.673 RESID 337 (M): CB 31.960 31.960 32.402 -0.442 RESID 337 (M): H 8.340 8.340 7.957 0.383 RESID 338 (A): N 122.850 122.850 121.084 1.766 RESID 338 (A): HA 4.130 4.130 4.099 0.031 RESID 338 (A): C 180.420 180.420 179.613 0.807 RESID 338 (A): CA 55.050 55.050 55.139 -0.089 RESID 338 (A): CB 18.030 18.030 18.127 -0.096 RESID 338 (A): H 8.030 8.030 7.909 0.121 RESID 339 (G): N 107.140 107.140 107.105 0.035 RESID 339 (G): C 175.240 175.240 176.204 -0.964 RESID 339 (G): CA 47.190 47.190 47.266 -0.076 RESID 339 (G): H 8.010 8.010 7.992 0.018 RESID 340 (V): N 121.560 121.560 122.699 -1.139 RESID 340 (V): HA 3.810 3.810 3.827 -0.017 RESID 340 (V): C 176.960 176.960 178.345 -1.385 RESID 340 (V): CA 65.770 65.770 64.787 0.983 RESID 340 (V): CB 31.920 31.920 31.044 0.876 RESID 340 (V): H 8.070 8.070 7.929 0.141 RESID 341 (S): N 112.890 112.890 115.851 -2.961 RESID 341 (S): HA 3.980 3.980 4.115 -0.135 RESID 341 (S): C 175.860 175.860 176.785 -0.925 RESID 341 (S): CA 61.430 61.430 62.358 -0.928 RESID 341 (S): CB 63.090 63.090 62.916 0.174 RESID 341 (S): H 7.840 7.840 8.125 -0.285 RESID 342 (H): N 119.110 119.110 121.661 -2.551 RESID 342 (H): HA 3.930 3.930 4.294 -0.364 RESID 342 (H): C 177.780 177.780 177.267 0.513 RESID 342 (H): CA 59.360 59.360 60.070 -0.710 RESID 342 (H): CB 29.980 29.980 30.091 -0.111 RESID 342 (H): H 7.700 7.700 7.874 -0.174 RESID 343 (D): N 120.910 120.910 119.268 1.642 RESID 343 (D): HA 4.460 4.460 4.486 -0.026 RESID 343 (D): C 178.470 178.470 179.015 -0.545 RESID 343 (D): CA 57.280 57.280 57.302 -0.022 RESID 343 (D): CB 39.910 39.910 40.619 -0.709 RESID 343 (D): H 8.740 8.740 8.032 0.708 RESID 344 (L): N 118.330 118.330 119.470 -1.140 RESID 344 (L): HA 4.210 4.210 4.136 0.074 RESID 344 (L): C 177.010 177.010 178.197 -1.187 RESID 344 (L): CA 56.900 56.900 56.689 0.211 RESID 344 (L): CB 43.220 43.220 41.763 1.458 RESID 344 (L): H 8.280 8.280 8.028 0.252 RESID 345 (R): N 114.530 114.530 118.641 -4.111 RESID 345 (R): HA 3.940 3.940 3.938 0.002 RESID 345 (R): C 178.840 178.840 177.994 0.846 RESID 345 (R): CA 59.550 59.550 59.590 -0.041 RESID 345 (R): CB 30.240 30.240 29.932 0.308 RESID 345 (R): H 7.470 7.470 7.819 -0.349 RESID 346 (T): N 115.740 115.740 115.326 0.414 RESID 346 (T): HA 4.380 4.380 4.173 0.207 RESID 346 (T): CA 66.650 66.650 68.756 -2.106 RESID 346 (T): CB 69.090 69.090 66.577 2.513 RESID 346 (T): H 7.590 7.590 7.647 -0.057 RESID 347 (P): HA 3.960 3.960 4.250 -0.290 RESID 347 (P): CA 59.580 59.580 65.918 -6.338 RESID 347 (P): CB 31.380 31.380 31.239 0.141 RESID 348 (L): N 114.940 114.940 118.615 -3.675 RESID 348 (L): HA 3.950 3.950 3.951 -0.001 RESID 348 (L): C 179.120 179.120 179.426 -0.306 RESID 348 (L): CA 58.450 58.450 58.167 0.283 RESID 348 (L): CB 41.360 41.360 41.533 -0.173 RESID 348 (L): H 6.890 6.890 7.541 -0.651 RESID 349 (T): N 116.280 116.280 114.742 1.538 RESID 349 (T): HA 3.930 3.930 3.907 0.023 RESID 349 (T): C 176.100 176.100 176.605 -0.505 RESID 349 (T): CA 66.760 66.760 66.578 0.182 RESID 349 (T): CB 68.770 68.770 68.346 0.424 RESID 349 (T): H 8.150 8.150 7.939 0.211 RESID 350 (R): N 121.320 121.320 121.220 0.100 RESID 350 (R): C 180.130 180.130 178.699 1.431 RESID 350 (R): CA 61.030 61.030 58.902 2.128 RESID 350 (R): CB 30.930 30.930 29.683 1.247 RESID 350 (R): H 7.550 7.550 7.752 -0.202 RESID 351 (I): N 122.390 122.390 119.731 2.659 RESID 351 (I): HA 3.720 3.720 3.683 0.037 RESID 351 (I): C 177.070 177.070 177.873 -0.803 RESID 351 (I): CA 65.960 65.960 65.159 0.801 RESID 351 (I): CB 37.600 37.600 37.389 0.211 RESID 351 (I): H 8.090 8.090 7.944 0.146 RESID 352 (R): N 120.450 120.450 121.059 -0.609 RESID 352 (R): CA 59.340 59.340 59.773 -0.433 RESID 352 (R): H 7.760 7.760 7.592 0.168 RESID 354 (A): HA 4.140 4.140 4.015 0.125 RESID 354 (A): C 180.620 180.620 179.948 0.672 RESID 354 (A): CA 55.150 55.150 54.818 0.332 RESID 354 (A): CB 17.860 17.860 18.805 -0.945 RESID 355 (T): N 107.520 107.520 113.227 -5.707 RESID 355 (T): HA 4.040 4.040 3.971 0.069 RESID 355 (T): C 177.250 177.250 177.107 0.143 RESID 355 (T): CA 65.160 65.160 65.760 -0.599 RESID 355 (T): CB 68.960 68.960 68.249 0.711 RESID 355 (T): H 7.970 7.970 7.974 -0.004 RESID 356 (E): N 120.490 120.490 122.037 -1.547 RESID 356 (E): HA 4.090 4.090 4.081 0.009 RESID 356 (E): C 177.280 177.280 178.111 -0.831 RESID 356 (E): CA 58.020 58.020 58.629 -0.609 RESID 356 (E): CB 36.360 36.360 29.184 7.176 RESID 356 (E): H 7.390 7.390 7.874 -0.484 RESID 357 (M): N 115.660 115.660 116.056 -0.396 RESID 357 (M): CA 55.030 55.030 55.188 -0.158 RESID 357 (M): CB 32.660 32.660 33.510 -0.850 RESID 357 (M): H 7.500 7.500 7.488 0.012 RESID 358 (M): N 119.470 119.470 119.140 0.330 RESID 358 (M): HA 3.970 3.970 4.388 -0.418 RESID 358 (M): CA 57.260 57.260 55.702 1.558 RESID 358 (M): CB 33.940 33.940 33.459 0.481 RESID 358 (M): H 7.010 7.010 7.415 -0.405 RESID 362 (D): N 118.710 118.710 118.310 0.400 RESID 362 (D): HA 5.100 5.100 4.443 0.657 RESID 362 (D): C 176.740 176.740 176.302 0.438 RESID 362 (D): CA 53.680 53.680 52.899 0.781 RESID 362 (D): CB 40.930 40.930 41.162 -0.232 RESID 362 (D): H 7.620 7.620 7.424 0.196 RESID 363 (G): N 110.380 110.380 108.879 1.501 RESID 363 (G): CA 47.880 47.880 47.576 0.304 RESID 363 (G): H 7.930 7.930 8.089 -0.159 RESID 364 (Y): HA 4.690 4.690 4.635 0.055 RESID 364 (Y): C 177.610 177.610 177.579 0.031 RESID 364 (Y): CA 58.360 58.360 58.494 -0.134 RESID 364 (Y): CB 41.800 41.800 36.843 4.957 RESID 365 (L): N 123.910 123.910 121.004 2.906 RESID 365 (L): HA 3.920 3.920 3.928 -0.008 RESID 365 (L): C 178.180 178.180 178.899 -0.719 RESID 365 (L): CA 56.730 56.730 57.195 -0.465 RESID 365 (L): CB 41.930 41.930 41.456 0.473 RESID 365 (L): H 7.090 7.090 7.133 -0.043 RESID 366 (A): N 122.990 122.990 121.772 1.218 RESID 366 (A): HA 3.840 3.840 3.949 -0.109 RESID 366 (A): C 179.610 179.610 179.731 -0.121 RESID 366 (A): CA 55.240 55.240 54.942 0.298 RESID 366 (A): CB 18.420 18.420 18.242 0.178 RESID 366 (A): H 7.880 7.880 7.585 0.295 RESID 367 (E): N 116.920 116.920 118.576 -1.656 RESID 367 (E): HA 4.010 4.010 3.877 0.133 RESID 367 (E): CA 59.420 59.420 59.614 -0.194 RESID 367 (E): CB 29.620 29.620 29.614 0.006 RESID 367 (E): H 8.110 8.110 8.237 -0.127 RESID 368 (S): N 115.550 115.550 116.350 -0.800 RESID 368 (S): HA 4.010 4.010 4.196 -0.186 RESID 368 (S): C 176.360 176.360 176.700 -0.340 RESID 368 (S): CA 61.780 61.780 62.301 -0.521 RESID 368 (S): CB 63.080 63.080 63.053 0.027 RESID 368 (S): H 7.530 7.530 7.852 -0.322 RESID 369 (I): N 121.690 121.690 122.695 -1.005 RESID 369 (I): HA 3.820 3.820 3.929 -0.109 RESID 369 (I): CA 65.470 65.470 64.906 0.564 RESID 369 (I): CB 38.110 38.110 37.551 0.559 RESID 369 (I): H 8.380 8.380 7.849 0.531 RESID 370 (N): N 117.610 117.610 118.357 -0.747 RESID 370 (N): HA 4.320 4.320 4.380 -0.060 RESID 370 (N): CA 57.520 57.520 56.059 1.461 RESID 370 (N): CB 38.570 38.570 37.769 0.801 RESID 370 (N): H 8.240 8.240 8.130 0.110 RESID 371 (K): N 121.310 121.310 120.612 0.698 RESID 371 (K): H 7.930 7.930 7.842 0.088 RESID 372 (D): C 179.300 179.300 178.878 0.422 RESID 373 (I): N 122.910 122.910 120.264 2.646 RESID 373 (I): HA 3.630 3.630 3.614 0.016 RESID 373 (I): C 178.330 178.330 177.914 0.416 RESID 373 (I): CA 65.050 65.050 65.342 -0.292 RESID 373 (I): CB 37.010 37.010 37.750 -0.740 RESID 373 (I): H 8.690 8.690 7.943 0.747 RESID 374 (E): N 120.310 120.310 119.832 0.478 RESID 374 (E): HA 4.120 4.120 3.949 0.171 RESID 374 (E): C 179.740 179.740 179.373 0.367 RESID 374 (E): CA 59.570 59.570 59.801 -0.231 RESID 374 (E): CB 28.910 28.910 29.264 -0.353 RESID 374 (E): H 8.030 8.030 7.888 0.142 RESID 375 (E): N 121.960 121.960 119.307 2.653 RESID 375 (E): HA 4.140 4.140 4.102 0.038 RESID 375 (E): C 178.810 178.810 178.848 -0.038 RESID 375 (E): CA 59.830 59.830 59.163 0.667 RESID 375 (E): CB 29.220 29.220 29.205 0.015 RESID 375 (E): H 8.050 8.050 8.020 0.030 RESID 376 (C): N 117.240 117.240 118.933 -1.693 RESID 376 (C): HA 3.980 3.980 4.110 -0.130 RESID 376 (C): CA 64.720 64.720 62.525 2.195 RESID 376 (C): CB 27.120 27.120 27.012 0.108 RESID 376 (C): H 8.140 8.140 8.069 0.071 RESID 377 (N): N 117.140 117.140 118.510 -1.370 RESID 377 (N): HA 4.200 4.200 4.435 -0.235 RESID 377 (N): C 179.750 179.750 177.286 2.464 RESID 377 (N): CA 56.570 56.570 56.386 0.183 RESID 377 (N): CB 38.420 38.420 38.402 0.018 RESID 377 (N): H 8.450 8.450 8.162 0.288 RESID 378 (A): N 122.800 122.800 122.725 0.075 RESID 378 (A): HA 4.130 4.130 4.089 0.041 RESID 378 (A): C 180.510 180.510 179.622 0.888 RESID 378 (A): CA 55.120 55.120 55.013 0.107 RESID 378 (A): CB 17.960 17.960 18.548 -0.588 RESID 378 (A): H 8.050 8.050 7.731 0.319 RESID 379 (I): N 120.320 120.320 119.363 0.957 RESID 379 (I): HA 3.810 3.810 3.613 0.197 RESID 379 (I): CA 64.560 64.560 65.695 -1.135 RESID 379 (I): CB 38.080 38.080 37.896 0.184 RESID 379 (I): H 7.990 7.990 7.698 0.292 RESID 381 (E): N 118.800 118.800 119.948 -1.148 RESID 381 (E): HA 3.970 3.970 3.932 0.038 RESID 381 (E): C 178.440 178.440 178.934 -0.494 RESID 381 (E): CA 59.260 59.260 59.803 -0.543 RESID 381 (E): CB 29.570 29.570 29.537 0.033 RESID 381 (E): H 8.080 8.080 8.115 -0.035 RESID 382 (Q): N 117.000 117.000 119.329 -2.329 RESID 382 (Q): HA 4.050 4.050 4.116 -0.066 RESID 382 (Q): C 177.550 177.550 178.291 -0.741 RESID 382 (Q): CA 58.090 58.090 58.668 -0.578 RESID 382 (Q): CB 31.560 31.560 28.329 3.231 RESID 382 (Q): H 7.690 7.690 8.153 -0.463 RESID 383 (F): N 118.670 118.670 120.674 -2.004 RESID 383 (F): HA 4.490 4.490 4.244 0.246 RESID 383 (F): C 176.570 176.570 177.487 -0.917 RESID 383 (F): CA 59.700 59.700 61.281 -1.581 RESID 383 (F): CB 39.310 39.310 39.058 0.252 RESID 383 (F): H 7.990 7.990 7.871 0.119 RESID 384 (I): N 117.450 117.450 119.705 -2.255 RESID 384 (I): HA 3.730 3.730 3.546 0.184 RESID 384 (I): C 177.450 177.450 177.981 -0.531 RESID 384 (I): CA 63.570 63.570 65.088 -1.518 RESID 384 (I): CB 37.630 37.630 37.676 -0.046 RESID 384 (I): H 7.900 7.900 7.884 0.016 RESID 385 (D): N 119.220 119.220 120.654 -1.434 RESID 385 (D): HA 4.450 4.450 4.365 0.084 RESID 385 (D): C 177.690 177.690 177.979 -0.289 RESID 385 (D): CA 56.370 56.370 57.197 -0.827 RESID 385 (D): CB 41.000 41.000 40.815 0.185 RESID 385 (D): H 7.730 7.730 7.891 -0.161 RESID 386 (Y): N 117.910 117.910 118.789 -0.879 RESID 386 (Y): HA 4.480 4.480 4.237 0.243 RESID 386 (Y): C 176.320 176.320 176.810 -0.490 RESID 386 (Y): CA 58.650 58.650 60.741 -2.091 RESID 386 (Y): CB 38.660 38.660 39.003 -0.343 RESID 386 (Y): H 7.730 7.730 7.817 -0.087 RESID 387 (L): N 120.380 120.380 118.225 2.155 RESID 387 (L): HA 4.210 4.210 3.995 0.215 RESID 387 (L): C 175.900 175.900 178.057 -2.157 RESID 387 (L): CA 55.240 55.240 56.029 -0.789 RESID 387 (L): CB 42.100 42.100 42.225 -0.125 RESID 387 (L): H 7.600 7.600 7.643 -0.043 N HA C CA CB H RESID 283 (P): ----- 0.065 ----- 0.449 -0.280 ----- RESID 284 (I): -3.620 -0.138 ----- -0.387 -0.940 0.394 RESID 286 (E): ----- ----- 1.340 0.016 -0.275 ----- RESID 287 (L): 0.849 0.037 -0.951 0.187 -0.545 0.084 RESID 288 (S): 1.916 -0.167 -0.994 0.531 -0.063 0.333 RESID 289 (N): -0.772 -0.180 0.187 0.098 0.238 0.482 RESID 290 (T): 0.338 -0.170 -0.445 1.454 -0.165 0.054 RESID 291 (F): 0.996 -0.148 -0.678 0.703 0.210 0.433 RESID 292 (D): -0.689 -0.127 -0.412 -0.020 -0.106 0.142 RESID 293 (K): -1.406 -0.013 0.535 0.506 0.018 -0.153 RESID 294 (I): 2.487 -0.136 0.796 -0.249 0.468 -0.190 RESID 295 (A): 1.080 -0.271 -0.014 -0.142 -0.544 0.679 RESID 296 (E): -0.621 -0.068 -0.090 0.444 0.076 -0.280 RESID 297 (G): -1.660 ----- -0.440 -0.420 ----- -0.105 RESID 298 (N): 1.024 0.054 -0.912 0.355 -1.424 0.136 RESID 299 (L): -5.351 -0.223 -0.785 -0.319 -0.386 -0.397 RESID 300 (E): -4.175 -0.036 -0.242 -1.465 -0.332 -0.461 RESID 301 (A): 0.320 -0.268 -1.651 0.423 -0.760 -0.807 RESID 302 (E): -2.350 -0.210 0.276 0.131 -0.432 -0.385 RESID 303 (V): 6.433 0.152 ----- 0.363 0.716 0.442 RESID 304 (P): ----- 0.014 ----- 0.153 -0.411 ----- RESID 305 (H): -9.061 0.015 -1.882 0.937 0.580 -0.599 RESID 306 (Q): -3.608 0.155 ----- -0.796 1.866 -0.212 RESID 307 (N): -0.155 0.037 0.175 -0.153 -0.479 0.148 RESID 308 (R): -1.375 0.250 ----- 0.121 2.306 -0.656 RESID 309 (A): ----- 0.256 -0.160 -1.086 -0.390 ----- RESID 310 (D): -1.454 0.051 -0.383 -0.698 0.959 -0.296 RESID 311 (E): 1.639 0.059 -0.765 ----- ----- 0.917 RESID 312 (I): -0.458 -0.172 -0.481 -0.864 -1.693 -0.106 RESID 313 (G): -0.602 ----- 0.201 -0.275 ----- -0.415 RESID 314 (I): -0.944 -0.050 10.338 -0.069 -0.414 0.005 RESID 315 (L): 0.832 0.209 0.140 -0.149 0.016 -0.296 RESID 316 (A): 1.361 -0.085 0.009 0.564 1.485 0.668 RESID 317 (K): -2.098 0.028 0.697 0.959 0.446 0.547 RESID 318 (S): 2.140 0.233 0.239 0.121 -0.057 0.340 RESID 319 (I): 3.402 0.061 -0.310 0.092 -0.549 0.700 RESID 320 (E): 2.793 0.700 -0.440 -1.190 -1.246 0.029 RESID 321 (R): -0.161 -0.094 -0.533 0.944 -0.107 0.242 RESID 322 (L): 0.569 0.149 -0.694 0.340 -0.800 0.023 RESID 323 (R): 3.428 -0.188 -0.529 0.858 0.355 0.890 RESID 324 (R): -2.899 -0.118 1.212 0.419 -0.055 0.234 RESID 325 (S): 1.714 0.157 0.183 -0.093 0.152 0.095 RESID 326 (L): -1.057 0.210 1.443 -0.133 0.142 1.005 RESID 327 (K): 2.557 0.175 -1.098 -0.461 -0.224 0.695 RESID 328 (Q): 0.458 0.022 -0.418 -0.091 -0.363 0.149 RESID 329 (L): -1.412 0.132 1.271 0.358 0.671 0.155 RESID 330 (A): 0.425 0.216 1.028 -0.315 -0.096 -0.143 RESID 331 (D): 2.845 0.177 0.857 -0.356 -0.246 0.559 RESID 332 (D): 1.862 0.076 0.771 0.516 -0.971 0.792 RESID 333 (R): 1.886 0.032 -0.458 0.423 -0.126 0.232 RESID 334 (T): -0.472 -0.131 0.030 -0.338 0.323 0.190 RESID 335 (L): 1.363 0.127 1.356 0.009 0.353 -0.024 RESID 336 (L): 1.908 0.120 0.721 0.043 0.195 0.255 RESID 337 (M): -0.895 0.093 -1.246 -1.673 -0.442 0.383 RESID 338 (A): 1.766 0.031 0.807 -0.089 -0.096 0.121 RESID 339 (G): 0.035 ----- -0.964 -0.076 ----- 0.018 RESID 340 (V): -1.139 -0.017 -1.385 0.983 0.876 0.141 RESID 341 (S): -2.961 -0.135 -0.925 -0.928 0.174 -0.285 RESID 342 (H): -2.551 -0.364 0.513 -0.710 -0.111 -0.174 RESID 343 (D): 1.642 -0.026 -0.545 -0.022 -0.709 0.708 RESID 344 (L): -1.140 0.074 -1.187 0.211 1.458 0.252 RESID 345 (R): -4.111 0.002 0.846 -0.041 0.308 -0.349 RESID 346 (T): 0.414 0.207 ----- -2.106 2.513 -0.057 RESID 347 (P): ----- -0.290 ----- -6.338 0.141 ----- RESID 348 (L): -3.675 -0.001 -0.306 0.283 -0.173 -0.651 RESID 349 (T): 1.538 0.023 -0.505 0.182 0.424 0.211 RESID 350 (R): 0.100 ----- 1.431 2.128 1.247 -0.202 RESID 351 (I): 2.659 0.037 -0.803 0.801 0.211 0.146 RESID 352 (R): -0.609 ----- ----- -0.433 ----- 0.168 RESID 354 (A): ----- 0.125 0.672 0.332 -0.945 ----- RESID 355 (T): -5.707 0.069 0.143 -0.599 0.711 -0.004 RESID 356 (E): -1.547 0.009 -0.831 -0.609 7.176 -0.484 RESID 357 (M): -0.396 ----- ----- -0.158 -0.850 0.012 RESID 358 (M): 0.330 -0.418 ----- 1.558 0.481 -0.405 RESID 362 (D): 0.400 0.657 0.438 0.781 -0.232 0.196 RESID 363 (G): 1.501 ----- ----- 0.304 ----- -0.159 RESID 364 (Y): ----- 0.055 0.031 -0.134 4.957 ----- RESID 365 (L): 2.906 -0.008 -0.719 -0.465 0.473 -0.043 RESID 366 (A): 1.218 -0.109 -0.121 0.298 0.178 0.295 RESID 367 (E): -1.656 0.133 ----- -0.194 0.006 -0.127 RESID 368 (S): -0.800 -0.186 -0.340 -0.521 0.027 -0.322 RESID 369 (I): -1.005 -0.109 ----- 0.564 0.559 0.531 RESID 370 (N): -0.747 -0.060 ----- 1.461 0.801 0.110 RESID 371 (K): 0.698 ----- ----- ----- ----- 0.088 RESID 372 (D): ----- ----- 0.422 ----- ----- ----- RESID 373 (I): 2.646 0.016 0.416 -0.292 -0.740 0.747 RESID 374 (E): 0.478 0.171 0.367 -0.231 -0.353 0.142 RESID 375 (E): 2.653 0.038 -0.038 0.667 0.015 0.030 RESID 376 (C): -1.693 -0.130 ----- 2.195 0.108 0.071 RESID 377 (N): -1.370 -0.235 2.464 0.183 0.018 0.288 RESID 378 (A): 0.075 0.041 0.888 0.107 -0.588 0.319 RESID 379 (I): 0.957 0.197 ----- -1.135 0.184 0.292 RESID 381 (E): -1.148 0.038 -0.494 -0.543 0.033 -0.035 RESID 382 (Q): -2.329 -0.066 -0.741 -0.578 3.231 -0.463 RESID 383 (F): -2.004 0.246 -0.917 -1.581 0.252 0.119 RESID 384 (I): -2.255 0.184 -0.531 -1.518 -0.046 0.016 RESID 385 (D): -1.434 0.084 -0.289 -0.827 0.185 -0.161 RESID 386 (Y): -0.879 0.243 -0.490 -2.091 -0.343 -0.087 RESID 387 (L): 2.155 0.215 -2.157 -0.789 -0.125 -0.043 DATA CS_STAT_INFO N RMS: 2.287 ppm Count: 91 Average Difference: 0.194 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 98 Average Difference: -0.054 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.418 ppm Count: 81 Average Difference: -0.024 +/- 1.426 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 97 Average Difference: 0.120 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 92 Average Difference: -0.207 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 91 Average Difference: -0.087 +/- 0.375 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.029 0.341 RESID 281 (T): CA 62.690 62.690 65.429 -2.739 RESID 281 (T): CB 69.730 69.730 69.034 0.696 RESID 283 (P): HA 4.170 4.170 4.417 -0.247 RESID 283 (P): CA 66.080 66.080 65.669 0.411 RESID 283 (P): CB 30.910 30.910 31.212 -0.302 RESID 284 (I): N 115.300 115.300 119.007 -3.707 RESID 284 (I): HA 3.570 3.570 3.715 -0.145 RESID 284 (I): CA 64.830 64.830 65.192 -0.362 RESID 284 (I): CB 36.880 36.880 37.811 -0.931 RESID 284 (I): H 7.600 7.600 7.229 0.371 RESID 286 (E): C 180.810 180.810 179.423 1.387 RESID 286 (E): CA 59.930 59.930 59.747 0.183 RESID 286 (E): CB 29.550 29.550 29.734 -0.184 RESID 287 (L): N 120.740 120.740 120.121 0.619 RESID 287 (L): HA 4.110 4.110 4.037 0.073 RESID 287 (L): C 178.410 178.410 179.284 -0.874 RESID 287 (L): CA 58.100 58.100 58.052 0.048 RESID 287 (L): CB 41.370 41.370 41.891 -0.521 RESID 287 (L): H 8.520 8.520 8.383 0.137 RESID 288 (S): N 118.110 118.110 115.676 2.434 RESID 288 (S): HA 4.100 4.100 4.326 -0.226 RESID 288 (S): C 175.880 175.880 177.066 -1.186 RESID 288 (S): CA 62.700 62.700 62.238 0.462 RESID 288 (S): CB 62.860 62.860 62.594 0.266 RESID 288 (S): H 8.510 8.510 8.284 0.226 RESID 289 (N): N 119.190 119.190 120.424 -1.234 RESID 289 (N): HA 4.550 4.550 4.773 -0.223 RESID 289 (N): C 177.970 177.970 177.916 0.054 RESID 289 (N): CA 56.080 56.080 56.010 0.070 RESID 289 (N): CB 38.410 38.410 38.204 0.206 RESID 289 (N): H 8.430 8.430 8.017 0.413 RESID 290 (T): N 118.080 118.080 118.187 -0.107 RESID 290 (T): HA 3.890 3.890 4.018 -0.128 RESID 290 (T): C 175.800 175.800 176.263 -0.463 RESID 290 (T): CA 67.860 67.860 67.216 0.644 RESID 290 (T): CB 68.140 68.140 68.582 -0.442 RESID 290 (T): H 7.920 7.920 7.849 0.071 RESID 291 (F): N 122.120 122.120 120.870 1.250 RESID 291 (F): HA 4.010 4.010 4.144 -0.134 RESID 291 (F): C 176.820 176.820 177.363 -0.543 RESID 291 (F): CA 62.940 62.940 62.133 0.806 RESID 291 (F): CB 38.690 38.690 38.547 0.143 RESID 291 (F): H 8.660 8.660 8.135 0.525 RESID 292 (D): N 118.920 118.920 119.588 -0.668 RESID 292 (D): HA 4.290 4.290 4.414 -0.124 RESID 292 (D): C 178.560 178.560 178.986 -0.426 RESID 292 (D): CA 57.720 57.720 57.737 -0.017 RESID 292 (D): CB 40.090 40.090 40.190 -0.099 RESID 292 (D): H 8.240 8.240 8.127 0.113 RESID 293 (K): N 118.360 118.360 119.387 -1.027 RESID 293 (K): HA 4.080 4.080 4.139 -0.059 RESID 293 (K): C 179.610 179.610 178.898 0.712 RESID 293 (K): CA 59.330 59.330 58.677 0.653 RESID 293 (K): CB 32.270 32.270 32.249 0.021 RESID 293 (K): H 7.510 7.510 7.648 -0.138 RESID 294 (I): N 122.110 122.110 119.631 2.479 RESID 294 (I): HA 3.610 3.610 3.749 -0.139 RESID 294 (I): C 179.460 179.460 178.675 0.785 RESID 294 (I): CA 65.020 65.020 65.268 -0.248 RESID 294 (I): CB 38.150 38.150 37.691 0.459 RESID 294 (I): H 7.830 7.830 8.032 -0.202 RESID 295 (A): N 123.760 123.760 122.708 1.052 RESID 295 (A): HA 3.850 3.850 4.121 -0.271 RESID 295 (A): C 178.980 178.980 179.010 -0.030 RESID 295 (A): CA 54.770 54.770 54.922 -0.152 RESID 295 (A): CB 17.810 17.810 18.331 -0.521 RESID 295 (A): H 8.850 8.850 8.216 0.634 RESID 296 (E): N 115.640 115.640 116.378 -0.738 RESID 296 (E): HA 4.260 4.260 4.338 -0.078 RESID 296 (E): C 176.660 176.660 176.663 -0.003 RESID 296 (E): CA 56.290 56.290 55.792 0.498 RESID 296 (E): CB 29.830 29.830 29.844 -0.014 RESID 296 (E): H 7.480 7.480 7.761 -0.281 RESID 297 (G): N 106.840 106.840 108.418 -1.578 RESID 297 (G): C 173.990 173.990 174.440 -0.450 RESID 297 (G): CA 45.090 45.090 45.528 -0.438 RESID 297 (G): H 7.830 7.830 7.895 -0.065 RESID 298 (N): N 119.860 119.860 118.745 1.115 RESID 298 (N): HA 4.890 4.890 4.864 0.026 RESID 298 (N): C 174.460 174.460 175.325 -0.865 RESID 298 (N): CA 51.670 51.670 51.276 0.394 RESID 298 (N): CB 36.830 36.830 38.064 -1.234 RESID 298 (N): H 8.190 8.190 8.092 0.098 RESID 299 (L): N 120.360 120.360 125.804 -5.444 RESID 299 (L): HA 4.120 4.120 4.338 -0.218 RESID 299 (L): C 176.110 176.110 176.735 -0.625 RESID 299 (L): CA 55.140 55.140 55.424 -0.284 RESID 299 (L): CB 41.060 41.060 41.253 -0.193 RESID 299 (L): H 7.960 7.960 8.460 -0.500 RESID 300 (E): N 115.540 115.540 119.713 -4.173 RESID 300 (E): HA 4.220 4.220 4.221 -0.001 RESID 300 (E): C 176.020 176.020 176.497 -0.477 RESID 300 (E): CA 55.320 55.320 56.563 -1.243 RESID 300 (E): CB 29.410 29.410 30.107 -0.697 RESID 300 (E): H 7.820 7.820 8.250 -0.430 RESID 301 (A): N 123.500 123.500 123.686 -0.186 RESID 301 (A): HA 3.960 3.960 4.212 -0.252 RESID 301 (A): C 175.350 175.350 176.755 -1.405 RESID 301 (A): CA 52.540 52.540 52.400 0.140 RESID 301 (A): CB 18.860 18.860 19.544 -0.684 RESID 301 (A): H 6.790 6.790 7.690 -0.900 RESID 302 (E): N 120.330 120.330 122.651 -2.321 RESID 302 (E): HA 4.150 4.150 4.388 -0.238 RESID 302 (E): C 176.420 176.420 175.832 0.588 RESID 302 (E): CA 55.560 55.560 55.282 0.278 RESID 302 (E): CB 30.330 30.330 30.962 -0.632 RESID 302 (E): H 7.930 7.930 8.290 -0.360 RESID 303 (V): N 128.340 128.340 121.582 6.758 RESID 303 (V): HA 4.270 4.270 4.195 0.075 RESID 303 (V): CA 60.370 60.370 59.466 0.904 RESID 303 (V): CB 32.210 32.210 31.570 0.640 RESID 303 (V): H 8.800 8.800 8.303 0.497 RESID 304 (P): HA 4.480 4.480 4.514 -0.034 RESID 304 (P): CA 62.680 62.680 62.485 0.195 RESID 304 (P): CB 32.190 32.190 32.755 -0.565 RESID 305 (H): N 103.700 103.700 113.350 -9.650 RESID 305 (H): HA 4.240 4.240 4.231 0.009 RESID 305 (H): C 174.430 174.430 176.902 -2.472 RESID 305 (H): CA 58.230 58.230 57.594 0.636 RESID 305 (H): CB 27.640 27.640 27.355 0.285 RESID 305 (H): H 7.740 7.740 8.386 -0.646 RESID 306 (Q): N 114.530 114.530 118.447 -3.917 RESID 306 (Q): HA 4.070 4.070 4.006 0.064 RESID 306 (Q): CA 58.460 58.460 58.668 -0.208 RESID 306 (Q): CB 30.590 30.590 28.793 1.797 RESID 306 (Q): H 8.000 8.000 8.218 -0.218 RESID 307 (N): N 113.090 113.090 114.127 -1.037 RESID 307 (N): HA 4.690 4.690 4.841 -0.151 RESID 307 (N): C 175.530 175.530 174.991 0.539 RESID 307 (N): CA 52.730 52.730 52.936 -0.206 RESID 307 (N): CB 37.630 37.630 38.461 -0.831 RESID 307 (N): H 8.330 8.330 8.233 0.097 RESID 308 (R): N 119.530 119.530 120.995 -1.465 RESID 308 (R): HA 4.540 4.540 4.349 0.191 RESID 308 (R): CA 56.810 56.810 56.638 0.172 RESID 308 (R): CB 33.160 33.160 31.059 2.101 RESID 308 (R): H 7.140 7.140 7.690 -0.550 RESID 309 (A): HA 4.560 4.560 4.314 0.246 RESID 309 (A): C 176.610 176.610 177.007 -0.397 RESID 309 (A): CA 51.270 51.270 52.587 -1.317 RESID 309 (A): CB 18.860 18.860 19.204 -0.344 RESID 310 (D): N 117.610 117.610 118.982 -1.372 RESID 310 (D): HA 4.700 4.700 4.647 0.053 RESID 310 (D): C 176.680 176.680 177.052 -0.372 RESID 310 (D): CA 52.190 52.190 52.881 -0.691 RESID 310 (D): CB 41.620 41.620 40.689 0.931 RESID 310 (D): H 7.420 7.420 7.718 -0.297 RESID 311 (E): N 119.000 119.000 117.476 1.524 RESID 311 (E): HA 4.120 4.120 4.054 0.066 RESID 311 (E): C 177.840 177.840 178.620 -0.780 RESID 311 (E): H 9.640 9.640 8.721 0.919 RESID 312 (I): N 119.390 119.390 119.728 -0.338 RESID 312 (I): HA 3.570 3.570 3.739 -0.169 RESID 312 (I): C 177.330 177.330 177.824 -0.494 RESID 312 (I): CA 63.630 63.630 64.436 -0.806 RESID 312 (I): CB 35.890 35.890 37.547 -1.657 RESID 312 (I): H 7.400 7.400 7.429 -0.029 RESID 313 (G): N 107.930 107.930 108.565 -0.635 RESID 313 (G): C 176.100 176.100 175.913 0.187 RESID 313 (G): CA 47.020 47.020 47.288 -0.268 RESID 313 (G): H 7.480 7.480 7.928 -0.448 RESID 314 (I): N 121.610 121.610 122.561 -0.951 RESID 314 (I): HA 3.630 3.630 3.677 -0.047 RESID 314 (I): C 187.930 187.930 177.599 10.331 RESID 314 (I): CA 65.020 65.020 65.020 -0.000 RESID 314 (I): CB 37.570 37.570 37.963 -0.393 RESID 314 (I): H 7.570 7.570 7.585 -0.015 RESID 315 (L): N 121.650 121.650 120.896 0.754 RESID 315 (L): HA 4.170 4.170 3.960 0.210 RESID 315 (L): C 178.460 178.460 178.332 0.128 RESID 315 (L): CA 57.790 57.790 57.989 -0.199 RESID 315 (L): CB 41.540 41.540 41.516 0.024 RESID 315 (L): H 7.580 7.580 7.855 -0.275 RESID 316 (A): N 122.590 122.590 121.121 1.469 RESID 316 (A): HA 3.810 3.810 3.892 -0.082 RESID 316 (A): C 179.600 179.600 179.604 -0.004 RESID 316 (A): CA 55.880 55.880 55.308 0.572 RESID 316 (A): CB 19.650 19.650 18.169 1.481 RESID 316 (A): H 8.790 8.790 8.097 0.693 RESID 317 (K): N 116.630 116.630 118.804 -2.174 RESID 317 (K): HA 3.930 3.930 3.927 0.003 RESID 317 (K): C 179.780 179.780 179.210 0.570 RESID 317 (K): CA 60.540 60.540 59.537 1.003 RESID 317 (K): CB 32.670 32.670 32.170 0.500 RESID 317 (K): H 8.500 8.500 7.954 0.546 RESID 318 (S): N 118.440 118.440 116.056 2.384 RESID 318 (S): HA 4.400 4.400 4.193 0.207 RESID 318 (S): C 176.730 176.730 176.680 0.050 RESID 318 (S): CA 62.450 62.450 62.238 0.212 RESID 318 (S): CB 62.980 62.980 62.951 0.029 RESID 318 (S): H 8.070 8.070 7.702 0.368 RESID 319 (I): N 125.300 125.300 121.707 3.593 RESID 319 (I): HA 3.570 3.570 3.538 0.032 RESID 319 (I): C 177.190 177.190 177.537 -0.347 RESID 319 (I): CA 65.220 65.220 65.401 -0.181 RESID 319 (I): CB 37.120 37.120 37.637 -0.517 RESID 319 (I): H 8.250 8.250 7.630 0.620 RESID 320 (E): N 122.800 122.800 120.260 2.540 RESID 320 (E): HA 4.570 4.570 3.900 0.670 RESID 320 (E): C 177.880 177.880 178.677 -0.797 RESID 320 (E): CA 58.270 58.270 59.461 -1.191 RESID 320 (E): CB 27.940 27.940 29.213 -1.273 RESID 320 (E): H 8.090 8.090 8.109 -0.019 RESID 321 (R): N 119.530 119.530 119.442 0.088 RESID 321 (R): HA 3.960 3.960 4.024 -0.064 RESID 321 (R): C 178.090 178.090 178.980 -0.890 RESID 321 (R): CA 60.230 60.230 59.300 0.930 RESID 321 (R): CB 30.060 30.060 30.095 -0.035 RESID 321 (R): H 7.980 7.980 7.841 0.139 RESID 322 (L): N 121.220 121.220 121.288 -0.068 RESID 322 (L): HA 4.220 4.220 4.071 0.149 RESID 322 (L): C 177.870 177.870 178.472 -0.602 RESID 322 (L): CA 58.130 58.130 57.807 0.323 RESID 322 (L): CB 40.970 40.970 41.822 -0.852 RESID 322 (L): H 7.910 7.910 7.986 -0.076 RESID 323 (R): N 122.150 122.150 118.701 3.449 RESID 323 (R): HA 3.650 3.650 3.843 -0.193 RESID 323 (R): C 177.910 177.910 178.477 -0.567 RESID 323 (R): CA 60.830 60.830 59.883 0.947 RESID 323 (R): CB 30.530 30.530 30.150 0.380 RESID 323 (R): H 9.060 9.060 8.065 0.995 RESID 324 (R): N 115.770 115.770 118.681 -2.911 RESID 324 (R): HA 3.890 3.890 4.013 -0.123 RESID 324 (R): C 179.520 179.520 178.269 1.251 RESID 324 (R): CA 60.070 60.070 59.577 0.493 RESID 324 (R): CB 30.240 30.240 30.303 -0.063 RESID 324 (R): H 8.420 8.420 8.209 0.211 RESID 325 (S): N 117.170 117.170 115.451 1.719 RESID 325 (S): HA 4.370 4.370 4.226 0.144 RESID 325 (S): C 176.900 176.900 176.765 0.135 RESID 325 (S): CA 61.770 61.770 61.858 -0.088 RESID 325 (S): CB 63.050 63.050 62.854 0.196 RESID 325 (S): H 8.070 8.070 7.985 0.085 RESID 326 (L): N 122.110 122.110 123.147 -1.037 RESID 326 (L): HA 4.170 4.170 3.957 0.213 RESID 326 (L): C 180.130 180.130 178.708 1.422 RESID 326 (L): CA 57.810 57.810 57.946 -0.136 RESID 326 (L): CB 41.810 41.810 41.644 0.166 RESID 326 (L): H 8.830 8.830 7.714 1.116 RESID 327 (K): N 121.730 121.730 119.157 2.573 RESID 327 (K): HA 4.000 4.000 3.846 0.154 RESID 327 (K): C 177.690 177.690 178.672 -0.982 RESID 327 (K): CA 59.350 59.350 59.641 -0.291 RESID 327 (K): CB 32.020 32.020 32.137 -0.117 RESID 327 (K): H 8.430 8.430 7.707 0.723 RESID 328 (Q): N 119.590 119.590 119.367 0.223 RESID 328 (Q): HA 4.080 4.080 4.040 0.040 RESID 328 (Q): C 177.960 177.960 178.432 -0.472 RESID 328 (Q): CA 58.810 58.810 58.850 -0.040 RESID 328 (Q): CB 28.350 28.350 28.673 -0.323 RESID 328 (Q): H 7.960 7.960 7.895 0.065 RESID 329 (L): N 119.180 119.180 120.631 -1.451 RESID 329 (L): HA 4.150 4.150 4.020 0.130 RESID 329 (L): C 179.580 179.580 178.315 1.265 RESID 329 (L): CA 58.080 58.080 57.707 0.373 RESID 329 (L): CB 42.230 42.230 41.553 0.677 RESID 329 (L): H 8.100 8.100 7.961 0.139 RESID 330 (A): N 122.110 122.110 121.743 0.367 RESID 330 (A): HA 4.120 4.120 3.922 0.198 RESID 330 (A): C 180.530 180.530 179.569 0.961 RESID 330 (A): CA 55.170 55.170 55.445 -0.275 RESID 330 (A): CB 17.850 17.850 17.976 -0.126 RESID 330 (A): H 7.850 7.850 7.960 -0.110 RESID 331 (D): N 121.540 121.540 119.050 2.490 RESID 331 (D): HA 4.500 4.500 4.328 0.172 RESID 331 (D): C 179.080 179.080 178.366 0.714 RESID 331 (D): CA 57.480 57.480 58.085 -0.605 RESID 331 (D): CB 40.040 40.040 40.534 -0.494 RESID 331 (D): H 8.460 8.460 7.883 0.577 RESID 332 (D): N 121.800 121.800 120.592 1.208 RESID 332 (D): HA 4.440 4.440 4.377 0.063 RESID 332 (D): C 179.100 179.100 178.233 0.867 RESID 332 (D): CA 57.550 57.550 57.322 0.228 RESID 332 (D): CB 40.210 40.210 41.236 -1.026 RESID 332 (D): H 8.760 8.760 8.039 0.721 RESID 333 (R): N 121.330 121.330 119.265 2.065 RESID 333 (R): HA 4.080 4.080 4.037 0.043 RESID 333 (R): C 178.180 178.180 178.548 -0.368 RESID 333 (R): CA 60.140 60.140 59.670 0.469 RESID 333 (R): CB 30.180 30.180 30.294 -0.114 RESID 333 (R): H 8.230 8.230 8.043 0.187 RESID 334 (T): N 116.080 116.080 116.481 -0.401 RESID 334 (T): HA 3.950 3.950 4.084 -0.134 RESID 334 (T): C 176.690 176.690 176.705 -0.015 RESID 334 (T): CA 66.830 66.830 67.037 -0.207 RESID 334 (T): CB 68.670 68.670 68.349 0.321 RESID 334 (T): H 8.070 8.070 7.856 0.214 RESID 335 (L): N 122.820 122.820 121.439 1.381 RESID 335 (L): HA 4.140 4.140 4.011 0.129 RESID 335 (L): C 180.040 180.040 178.693 1.347 RESID 335 (L): CA 57.860 57.860 57.902 -0.042 RESID 335 (L): CB 41.890 41.890 41.561 0.329 RESID 335 (L): H 7.780 7.780 7.776 0.004 RESID 336 (L): N 122.200 122.200 120.361 1.839 RESID 336 (L): HA 4.110 4.110 3.989 0.121 RESID 336 (L): C 179.360 179.360 178.593 0.767 RESID 336 (L): CA 58.030 58.030 57.993 0.037 RESID 336 (L): CB 42.040 42.040 41.849 0.192 RESID 336 (L): H 8.200 8.200 7.999 0.201 RESID 337 (M): N 117.140 117.140 117.993 -0.853 RESID 337 (M): HA 4.160 4.160 4.065 0.095 RESID 337 (M): C 177.000 177.000 178.255 -1.255 RESID 337 (M): CA 58.020 58.020 59.727 -1.706 RESID 337 (M): CB 31.960 31.960 32.366 -0.406 RESID 337 (M): H 8.340 8.340 7.959 0.381 RESID 338 (A): N 122.850 122.850 121.781 1.069 RESID 338 (A): HA 4.130 4.130 4.268 -0.138 RESID 338 (A): C 180.420 180.420 179.923 0.497 RESID 338 (A): CA 55.050 55.050 55.062 -0.012 RESID 338 (A): CB 18.030 18.030 18.339 -0.309 RESID 338 (A): H 8.030 8.030 7.869 0.161 RESID 339 (G): N 107.140 107.140 107.037 0.103 RESID 339 (G): C 175.240 175.240 176.169 -0.929 RESID 339 (G): CA 47.190 47.190 47.068 0.122 RESID 339 (G): H 8.010 8.010 7.945 0.065 RESID 340 (V): N 121.560 121.560 122.598 -1.038 RESID 340 (V): HA 3.810 3.810 3.671 0.139 RESID 340 (V): C 176.960 176.960 178.095 -1.135 RESID 340 (V): CA 65.770 65.770 66.136 -0.366 RESID 340 (V): CB 31.920 31.920 31.818 0.102 RESID 340 (V): H 8.070 8.070 7.892 0.178 RESID 341 (S): N 112.890 112.890 115.284 -2.394 RESID 341 (S): HA 3.980 3.980 4.036 -0.056 RESID 341 (S): C 175.860 175.860 176.649 -0.789 RESID 341 (S): CA 61.430 61.430 61.586 -0.155 RESID 341 (S): CB 63.090 63.090 62.891 0.199 RESID 341 (S): H 7.840 7.840 8.171 -0.331 RESID 342 (H): N 119.110 119.110 122.168 -3.058 RESID 342 (H): HA 3.930 3.930 4.269 -0.339 RESID 342 (H): C 177.780 177.780 177.091 0.689 RESID 342 (H): CA 59.360 59.360 60.031 -0.671 RESID 342 (H): CB 29.980 29.980 30.199 -0.219 RESID 342 (H): H 7.700 7.700 7.842 -0.142 RESID 343 (D): N 120.910 120.910 119.273 1.637 RESID 343 (D): HA 4.460 4.460 4.425 0.035 RESID 343 (D): C 178.470 178.470 179.100 -0.630 RESID 343 (D): CA 57.280 57.280 57.204 0.076 RESID 343 (D): CB 39.910 39.910 40.594 -0.684 RESID 343 (D): H 8.740 8.740 8.031 0.709 RESID 344 (L): N 118.330 118.330 119.733 -1.403 RESID 344 (L): HA 4.210 4.210 4.116 0.094 RESID 344 (L): C 177.010 177.010 178.095 -1.085 RESID 344 (L): CA 56.900 56.900 56.748 0.152 RESID 344 (L): CB 43.220 43.220 41.700 1.520 RESID 344 (L): H 8.280 8.280 8.043 0.237 RESID 345 (R): N 114.530 114.530 118.881 -4.351 RESID 345 (R): HA 3.940 3.940 3.906 0.034 RESID 345 (R): C 178.840 178.840 177.939 0.901 RESID 345 (R): CA 59.550 59.550 59.692 -0.142 RESID 345 (R): CB 30.240 30.240 29.815 0.425 RESID 345 (R): H 7.470 7.470 7.766 -0.296 RESID 346 (T): N 115.740 115.740 115.466 0.274 RESID 346 (T): HA 4.380 4.380 4.201 0.179 RESID 346 (T): CA 66.650 66.650 68.190 -1.540 RESID 346 (T): CB 69.090 69.090 66.548 2.542 RESID 346 (T): H 7.590 7.590 7.541 0.049 RESID 347 (P): HA 3.960 3.960 4.277 -0.317 RESID 347 (P): CA 59.580 59.580 65.758 -6.178 RESID 347 (P): CB 31.380 31.380 31.239 0.141 RESID 348 (L): N 114.940 114.940 118.618 -3.678 RESID 348 (L): HA 3.950 3.950 3.941 0.009 RESID 348 (L): C 179.120 179.120 179.223 -0.103 RESID 348 (L): CA 58.450 58.450 58.184 0.266 RESID 348 (L): CB 41.360 41.360 41.538 -0.178 RESID 348 (L): H 6.890 6.890 7.520 -0.630 RESID 349 (T): N 116.280 116.280 115.296 0.984 RESID 349 (T): HA 3.930 3.930 3.888 0.042 RESID 349 (T): C 176.100 176.100 176.848 -0.748 RESID 349 (T): CA 66.760 66.760 66.578 0.182 RESID 349 (T): CB 68.770 68.770 68.507 0.263 RESID 349 (T): H 8.150 8.150 7.871 0.279 RESID 350 (R): N 121.320 121.320 121.165 0.155 RESID 350 (R): C 180.130 180.130 178.679 1.451 RESID 350 (R): CA 61.030 61.030 58.746 2.284 RESID 350 (R): CB 30.930 30.930 29.625 1.305 RESID 350 (R): H 7.550 7.550 7.721 -0.171 RESID 351 (I): N 122.390 122.390 119.758 2.632 RESID 351 (I): HA 3.720 3.720 3.671 0.049 RESID 351 (I): C 177.070 177.070 177.882 -0.812 RESID 351 (I): CA 65.960 65.960 65.200 0.760 RESID 351 (I): CB 37.600 37.600 37.397 0.203 RESID 351 (I): H 8.090 8.090 7.910 0.180 RESID 352 (R): N 120.450 120.450 120.985 -0.535 RESID 352 (R): CA 59.340 59.340 59.741 -0.401 RESID 352 (R): H 7.760 7.760 7.568 0.192 RESID 354 (A): HA 4.140 4.140 4.048 0.092 RESID 354 (A): C 180.620 180.620 179.819 0.801 RESID 354 (A): CA 55.150 55.150 54.761 0.389 RESID 354 (A): CB 17.860 17.860 18.771 -0.911 RESID 355 (T): N 107.520 107.520 113.392 -5.872 RESID 355 (T): HA 4.040 4.040 3.998 0.042 RESID 355 (T): C 177.250 177.250 177.034 0.216 RESID 355 (T): CA 65.160 65.160 64.881 0.279 RESID 355 (T): CB 68.960 68.960 67.985 0.975 RESID 355 (T): H 7.970 7.970 7.941 0.029 RESID 356 (E): N 120.490 120.490 121.018 -0.528 RESID 356 (E): HA 4.090 4.090 4.129 -0.039 RESID 356 (E): C 177.280 177.280 177.940 -0.660 RESID 356 (E): CA 58.020 58.020 58.496 -0.476 RESID 356 (E): CB 36.360 36.360 28.663 7.697 RESID 356 (E): H 7.390 7.390 7.835 -0.445 RESID 357 (M): N 115.660 115.660 116.016 -0.356 RESID 357 (M): CA 55.030 55.030 55.382 -0.352 RESID 357 (M): CB 32.660 32.660 33.375 -0.715 RESID 357 (M): H 7.500 7.500 7.528 -0.028 RESID 358 (M): N 119.470 119.470 119.947 -0.477 RESID 358 (M): HA 3.970 3.970 4.425 -0.455 RESID 358 (M): CA 57.260 57.260 55.690 1.570 RESID 358 (M): CB 33.940 33.940 33.195 0.745 RESID 358 (M): H 7.010 7.010 7.582 -0.572 RESID 362 (D): N 118.710 118.710 118.127 0.583 RESID 362 (D): HA 5.100 5.100 4.516 0.584 RESID 362 (D): C 176.740 176.740 176.357 0.383 RESID 362 (D): CA 53.680 53.680 52.952 0.728 RESID 362 (D): CB 40.930 40.930 40.746 0.184 RESID 362 (D): H 7.620 7.620 7.495 0.125 RESID 363 (G): N 110.380 110.380 109.156 1.224 RESID 363 (G): CA 47.880 47.880 47.600 0.280 RESID 363 (G): H 7.930 7.930 8.120 -0.190 RESID 364 (Y): HA 4.690 4.690 4.647 0.043 RESID 364 (Y): C 177.610 177.610 177.572 0.038 RESID 364 (Y): CA 58.360 58.360 58.499 -0.139 RESID 364 (Y): CB 41.800 41.800 36.822 4.978 RESID 365 (L): N 123.910 123.910 120.850 3.060 RESID 365 (L): HA 3.920 3.920 3.850 0.070 RESID 365 (L): C 178.180 178.180 178.879 -0.699 RESID 365 (L): CA 56.730 56.730 57.116 -0.386 RESID 365 (L): CB 41.930 41.930 41.316 0.614 RESID 365 (L): H 7.090 7.090 7.076 0.014 RESID 366 (A): N 122.990 122.990 121.676 1.314 RESID 366 (A): HA 3.840 3.840 3.934 -0.094 RESID 366 (A): C 179.610 179.610 179.715 -0.105 RESID 366 (A): CA 55.240 55.240 54.960 0.280 RESID 366 (A): CB 18.420 18.420 18.226 0.194 RESID 366 (A): H 7.880 7.880 7.592 0.288 RESID 367 (E): N 116.920 116.920 118.614 -1.694 RESID 367 (E): HA 4.010 4.010 3.870 0.140 RESID 367 (E): CA 59.420 59.420 59.577 -0.157 RESID 367 (E): CB 29.620 29.620 29.526 0.094 RESID 367 (E): H 8.110 8.110 8.239 -0.129 RESID 368 (S): N 115.550 115.550 115.582 -0.032 RESID 368 (S): HA 4.010 4.010 4.215 -0.205 RESID 368 (S): C 176.360 176.360 176.708 -0.348 RESID 368 (S): CA 61.780 61.780 61.783 -0.003 RESID 368 (S): CB 63.080 63.080 63.063 0.017 RESID 368 (S): H 7.530 7.530 7.770 -0.240 RESID 369 (I): N 121.690 121.690 122.083 -0.393 RESID 369 (I): HA 3.820 3.820 3.902 -0.082 RESID 369 (I): CA 65.470 65.470 65.037 0.433 RESID 369 (I): CB 38.110 38.110 37.709 0.401 RESID 369 (I): H 8.380 8.380 7.843 0.537 RESID 370 (N): N 117.610 117.610 118.245 -0.635 RESID 370 (N): HA 4.320 4.320 4.386 -0.066 RESID 370 (N): CA 57.520 57.520 56.242 1.278 RESID 370 (N): CB 38.570 38.570 37.794 0.776 RESID 370 (N): H 8.240 8.240 8.161 0.079 RESID 371 (K): N 121.310 121.310 120.874 0.436 RESID 371 (K): H 7.930 7.930 7.866 0.064 RESID 372 (D): C 179.300 179.300 178.876 0.424 RESID 373 (I): N 122.910 122.910 120.287 2.623 RESID 373 (I): HA 3.630 3.630 3.609 0.021 RESID 373 (I): C 178.330 178.330 177.892 0.438 RESID 373 (I): CA 65.050 65.050 65.358 -0.308 RESID 373 (I): CB 37.010 37.010 37.746 -0.736 RESID 373 (I): H 8.690 8.690 7.870 0.820 RESID 374 (E): N 120.310 120.310 119.766 0.544 RESID 374 (E): HA 4.120 4.120 3.947 0.173 RESID 374 (E): C 179.740 179.740 179.366 0.374 RESID 374 (E): CA 59.570 59.570 59.804 -0.234 RESID 374 (E): CB 28.910 28.910 29.262 -0.352 RESID 374 (E): H 8.030 8.030 7.871 0.159 RESID 375 (E): N 121.960 121.960 119.286 2.674 RESID 375 (E): HA 4.140 4.140 4.097 0.043 RESID 375 (E): C 178.810 178.810 178.843 -0.033 RESID 375 (E): CA 59.830 59.830 59.163 0.667 RESID 375 (E): CB 29.220 29.220 29.180 0.040 RESID 375 (E): H 8.050 8.050 7.998 0.052 RESID 376 (C): N 117.240 117.240 118.964 -1.724 RESID 376 (C): HA 3.980 3.980 4.109 -0.129 RESID 376 (C): CA 64.720 64.720 62.545 2.175 RESID 376 (C): CB 27.120 27.120 26.991 0.129 RESID 376 (C): H 8.140 8.140 8.043 0.097 RESID 377 (N): N 117.140 117.140 118.538 -1.398 RESID 377 (N): HA 4.200 4.200 4.433 -0.233 RESID 377 (N): C 179.750 179.750 177.300 2.450 RESID 377 (N): CA 56.570 56.570 56.401 0.168 RESID 377 (N): CB 38.420 38.420 38.400 0.020 RESID 377 (N): H 8.450 8.450 8.165 0.285 RESID 378 (A): N 122.800 122.800 122.657 0.143 RESID 378 (A): HA 4.130 4.130 4.006 0.124 RESID 378 (A): C 180.510 180.510 179.410 1.100 RESID 378 (A): CA 55.120 55.120 55.213 -0.093 RESID 378 (A): CB 17.960 17.960 18.612 -0.652 RESID 378 (A): H 8.050 8.050 7.761 0.289 RESID 379 (I): N 120.320 120.320 119.271 1.049 RESID 379 (I): HA 3.810 3.810 3.611 0.199 RESID 379 (I): CA 64.560 64.560 65.668 -1.108 RESID 379 (I): CB 38.080 38.080 37.917 0.163 RESID 379 (I): H 7.990 7.990 7.703 0.287 RESID 381 (E): N 118.800 118.800 119.427 -0.627 RESID 381 (E): HA 3.970 3.970 3.994 -0.024 RESID 381 (E): C 178.440 178.440 178.782 -0.342 RESID 381 (E): CA 59.260 59.260 59.437 -0.177 RESID 381 (E): CB 29.570 29.570 29.261 0.309 RESID 381 (E): H 8.080 8.080 8.092 -0.012 RESID 382 (Q): N 117.000 117.000 119.938 -2.938 RESID 382 (Q): HA 4.050 4.050 4.251 -0.201 RESID 382 (Q): C 177.550 177.550 178.357 -0.807 RESID 382 (Q): CA 58.090 58.090 58.776 -0.686 RESID 382 (Q): CB 31.560 31.560 28.661 2.899 RESID 382 (Q): H 7.690 7.690 8.043 -0.353 RESID 383 (F): N 118.670 118.670 120.667 -1.997 RESID 383 (F): HA 4.490 4.490 4.221 0.269 RESID 383 (F): C 176.570 176.570 177.489 -0.919 RESID 383 (F): CA 59.700 59.700 61.400 -1.700 RESID 383 (F): CB 39.310 39.310 39.081 0.229 RESID 383 (F): H 7.990 7.990 7.872 0.118 RESID 384 (I): N 117.450 117.450 119.790 -2.340 RESID 384 (I): HA 3.730 3.730 3.559 0.171 RESID 384 (I): C 177.450 177.450 177.932 -0.482 RESID 384 (I): CA 63.570 63.570 65.226 -1.656 RESID 384 (I): CB 37.630 37.630 37.675 -0.045 RESID 384 (I): H 7.900 7.900 7.835 0.065 RESID 385 (D): N 119.220 119.220 120.241 -1.021 RESID 385 (D): HA 4.450 4.450 4.407 0.043 RESID 385 (D): C 177.690 177.690 178.161 -0.471 RESID 385 (D): CA 56.370 56.370 57.449 -1.079 RESID 385 (D): CB 41.000 41.000 40.662 0.338 RESID 385 (D): H 7.730 7.730 8.029 -0.299 RESID 386 (Y): N 117.910 117.910 119.702 -1.792 RESID 386 (Y): HA 4.480 4.480 4.177 0.303 RESID 386 (Y): C 176.320 176.320 177.265 -0.945 RESID 386 (Y): CA 58.650 58.650 61.376 -2.726 RESID 386 (Y): CB 38.660 38.660 38.993 -0.333 RESID 386 (Y): H 7.730 7.730 7.864 -0.134 RESID 387 (L): N 120.380 120.380 117.112 3.268 RESID 387 (L): HA 4.210 4.210 4.031 0.179 RESID 387 (L): C 175.900 175.900 177.653 -1.753 RESID 387 (L): CA 55.240 55.240 55.895 -0.655 RESID 387 (L): CB 42.100 42.100 42.284 -0.184 RESID 387 (L): H 7.600 7.600 7.585 0.015 N HA C CA CB H RESID 283 (P): ----- -0.247 ----- 0.411 -0.302 ----- RESID 284 (I): -3.707 -0.145 ----- -0.362 -0.931 0.371 RESID 286 (E): ----- ----- 1.387 0.183 -0.184 ----- RESID 287 (L): 0.619 0.073 -0.874 0.048 -0.521 0.137 RESID 288 (S): 2.434 -0.226 -1.186 0.462 0.266 0.226 RESID 289 (N): -1.234 -0.223 0.054 0.070 0.206 0.413 RESID 290 (T): -0.107 -0.128 -0.463 0.644 -0.442 0.071 RESID 291 (F): 1.250 -0.134 -0.543 0.806 0.143 0.525 RESID 292 (D): -0.668 -0.124 -0.426 -0.017 -0.099 0.113 RESID 293 (K): -1.027 -0.059 0.712 0.653 0.021 -0.138 RESID 294 (I): 2.479 -0.139 0.785 -0.248 0.459 -0.202 RESID 295 (A): 1.052 -0.271 -0.030 -0.152 -0.521 0.634 RESID 296 (E): -0.738 -0.078 -0.003 0.498 -0.014 -0.281 RESID 297 (G): -1.578 ----- -0.450 -0.438 ----- -0.065 RESID 298 (N): 1.115 0.026 -0.865 0.394 -1.234 0.098 RESID 299 (L): -5.444 -0.218 -0.625 -0.284 -0.193 -0.500 RESID 300 (E): -4.173 -0.001 -0.477 -1.243 -0.697 -0.430 RESID 301 (A): -0.186 -0.252 -1.405 0.140 -0.684 -0.900 RESID 302 (E): -2.321 -0.238 0.588 0.278 -0.632 -0.360 RESID 303 (V): 6.758 0.075 ----- 0.904 0.640 0.497 RESID 304 (P): ----- -0.034 ----- 0.195 -0.565 ----- RESID 305 (H): -9.650 0.009 -2.472 0.636 0.285 -0.646 RESID 306 (Q): -3.917 0.064 ----- -0.208 1.797 -0.218 RESID 307 (N): -1.037 -0.151 0.539 -0.206 -0.831 0.097 RESID 308 (R): -1.465 0.191 ----- 0.172 2.101 -0.550 RESID 309 (A): ----- 0.246 -0.397 -1.317 -0.344 ----- RESID 310 (D): -1.372 0.053 -0.372 -0.691 0.931 -0.297 RESID 311 (E): 1.524 0.066 -0.780 ----- ----- 0.919 RESID 312 (I): -0.338 -0.169 -0.494 -0.806 -1.657 -0.029 RESID 313 (G): -0.635 ----- 0.187 -0.268 ----- -0.448 RESID 314 (I): -0.951 -0.047 10.331 -0.000 -0.393 -0.015 RESID 315 (L): 0.754 0.210 0.128 -0.199 0.024 -0.275 RESID 316 (A): 1.469 -0.082 -0.004 0.572 1.481 0.693 RESID 317 (K): -2.174 0.003 0.570 1.003 0.500 0.546 RESID 318 (S): 2.384 0.207 0.050 0.212 0.029 0.368 RESID 319 (I): 3.593 0.032 -0.347 -0.181 -0.517 0.620 RESID 320 (E): 2.540 0.670 -0.797 -1.191 -1.273 -0.019 RESID 321 (R): 0.088 -0.064 -0.890 0.930 -0.035 0.139 RESID 322 (L): -0.068 0.149 -0.602 0.323 -0.852 -0.076 RESID 323 (R): 3.449 -0.193 -0.567 0.947 0.380 0.995 RESID 324 (R): -2.911 -0.123 1.251 0.493 -0.063 0.211 RESID 325 (S): 1.719 0.144 0.135 -0.088 0.196 0.085 RESID 326 (L): -1.037 0.213 1.422 -0.136 0.166 1.116 RESID 327 (K): 2.573 0.154 -0.982 -0.291 -0.117 0.723 RESID 328 (Q): 0.223 0.040 -0.472 -0.040 -0.323 0.065 RESID 329 (L): -1.451 0.130 1.265 0.373 0.677 0.139 RESID 330 (A): 0.367 0.198 0.961 -0.275 -0.126 -0.110 RESID 331 (D): 2.490 0.172 0.714 -0.605 -0.494 0.577 RESID 332 (D): 1.208 0.063 0.867 0.228 -1.026 0.721 RESID 333 (R): 2.065 0.043 -0.368 0.469 -0.114 0.187 RESID 334 (T): -0.401 -0.134 -0.015 -0.207 0.321 0.214 RESID 335 (L): 1.381 0.129 1.347 -0.042 0.329 0.004 RESID 336 (L): 1.839 0.121 0.767 0.037 0.192 0.201 RESID 337 (M): -0.853 0.095 -1.255 -1.706 -0.406 0.381 RESID 338 (A): 1.069 -0.138 0.497 -0.012 -0.309 0.161 RESID 339 (G): 0.103 ----- -0.929 0.122 ----- 0.065 RESID 340 (V): -1.038 0.139 -1.135 -0.366 0.102 0.178 RESID 341 (S): -2.394 -0.056 -0.789 -0.155 0.199 -0.331 RESID 342 (H): -3.058 -0.339 0.689 -0.671 -0.219 -0.142 RESID 343 (D): 1.637 0.035 -0.630 0.076 -0.684 0.709 RESID 344 (L): -1.403 0.094 -1.085 0.152 1.520 0.237 RESID 345 (R): -4.351 0.034 0.901 -0.142 0.425 -0.296 RESID 346 (T): 0.274 0.179 ----- -1.540 2.542 0.049 RESID 347 (P): ----- -0.317 ----- -6.178 0.141 ----- RESID 348 (L): -3.678 0.009 -0.103 0.266 -0.178 -0.630 RESID 349 (T): 0.984 0.042 -0.748 0.182 0.263 0.279 RESID 350 (R): 0.155 ----- 1.451 2.284 1.305 -0.171 RESID 351 (I): 2.632 0.049 -0.812 0.760 0.203 0.180 RESID 352 (R): -0.535 ----- ----- -0.401 ----- 0.192 RESID 354 (A): ----- 0.092 0.801 0.389 -0.911 ----- RESID 355 (T): -5.872 0.042 0.216 0.279 0.975 0.029 RESID 356 (E): -0.528 -0.039 -0.660 -0.476 7.697 -0.445 RESID 357 (M): -0.356 ----- ----- -0.352 -0.715 -0.028 RESID 358 (M): -0.477 -0.455 ----- 1.570 0.745 -0.572 RESID 362 (D): 0.583 0.584 0.383 0.728 0.184 0.125 RESID 363 (G): 1.224 ----- ----- 0.280 ----- -0.190 RESID 364 (Y): ----- 0.043 0.038 -0.139 4.978 ----- RESID 365 (L): 3.060 0.070 -0.699 -0.386 0.614 0.014 RESID 366 (A): 1.314 -0.094 -0.105 0.280 0.194 0.288 RESID 367 (E): -1.694 0.140 ----- -0.157 0.094 -0.129 RESID 368 (S): -0.032 -0.205 -0.348 -0.003 0.017 -0.240 RESID 369 (I): -0.393 -0.082 ----- 0.433 0.401 0.537 RESID 370 (N): -0.635 -0.066 ----- 1.278 0.776 0.079 RESID 371 (K): 0.436 ----- ----- ----- ----- 0.064 RESID 372 (D): ----- ----- 0.424 ----- ----- ----- RESID 373 (I): 2.623 0.021 0.438 -0.308 -0.736 0.820 RESID 374 (E): 0.544 0.173 0.374 -0.234 -0.352 0.159 RESID 375 (E): 2.674 0.043 -0.033 0.667 0.040 0.052 RESID 376 (C): -1.724 -0.129 ----- 2.175 0.129 0.097 RESID 377 (N): -1.398 -0.233 2.450 0.168 0.020 0.285 RESID 378 (A): 0.143 0.124 1.100 -0.093 -0.652 0.289 RESID 379 (I): 1.049 0.199 ----- -1.108 0.163 0.287 RESID 381 (E): -0.627 -0.024 -0.342 -0.177 0.309 -0.012 RESID 382 (Q): -2.938 -0.201 -0.807 -0.686 2.899 -0.353 RESID 383 (F): -1.997 0.269 -0.919 -1.700 0.229 0.118 RESID 384 (I): -2.340 0.171 -0.482 -1.656 -0.045 0.065 RESID 385 (D): -1.021 0.043 -0.471 -1.079 0.338 -0.299 RESID 386 (Y): -1.792 0.303 -0.945 -2.726 -0.333 -0.134 RESID 387 (L): 3.268 0.179 -1.753 -0.655 -0.184 0.015 DATA CS_STAT_INFO N RMS: 2.353 ppm Count: 91 Average Difference: 0.226 +/- 2.355 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 98 Average Difference: -0.043 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.424 ppm Count: 81 Average Difference: -0.023 +/- 1.433 ppm DATA CS_STAT_INFO CA RMS: 1.015 ppm Count: 97 Average Difference: 0.115 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 92 Average Difference: -0.200 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 91 Average Difference: -0.087 +/- 0.381 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.085 0.285 RESID 281 (T): CA 62.690 62.690 65.186 -2.496 RESID 281 (T): CB 69.730 69.730 68.157 1.573 RESID 283 (P): HA 4.170 4.170 4.105 0.065 RESID 283 (P): CA 66.080 66.080 65.648 0.432 RESID 283 (P): CB 30.910 30.910 31.189 -0.279 RESID 284 (I): N 115.300 115.300 118.872 -3.572 RESID 284 (I): HA 3.570 3.570 3.708 -0.138 RESID 284 (I): CA 64.830 64.830 65.217 -0.387 RESID 284 (I): CB 36.880 36.880 37.813 -0.933 RESID 284 (I): H 7.600 7.600 7.204 0.396 RESID 286 (E): C 180.810 180.810 179.466 1.344 RESID 286 (E): CA 59.930 59.930 59.912 0.018 RESID 286 (E): CB 29.550 29.550 29.823 -0.273 RESID 287 (L): N 120.740 120.740 120.003 0.737 RESID 287 (L): HA 4.110 4.110 4.082 0.028 RESID 287 (L): C 178.410 178.410 179.312 -0.902 RESID 287 (L): CA 58.100 58.100 57.927 0.173 RESID 287 (L): CB 41.370 41.370 41.872 -0.502 RESID 287 (L): H 8.520 8.520 8.477 0.043 RESID 288 (S): N 118.110 118.110 115.051 3.059 RESID 288 (S): HA 4.100 4.100 4.268 -0.168 RESID 288 (S): C 175.880 175.880 176.934 -1.054 RESID 288 (S): CA 62.700 62.700 61.924 0.776 RESID 288 (S): CB 62.860 62.860 62.969 -0.109 RESID 288 (S): H 8.510 8.510 8.165 0.345 RESID 289 (N): N 119.190 119.190 120.061 -0.871 RESID 289 (N): HA 4.550 4.550 4.706 -0.156 RESID 289 (N): C 177.970 177.970 178.021 -0.051 RESID 289 (N): CA 56.080 56.080 56.217 -0.137 RESID 289 (N): CB 38.410 38.410 38.304 0.106 RESID 289 (N): H 8.430 8.430 7.956 0.474 RESID 290 (T): N 118.080 118.080 117.779 0.301 RESID 290 (T): HA 3.890 3.890 3.972 -0.082 RESID 290 (T): C 175.800 175.800 176.227 -0.427 RESID 290 (T): CA 67.860 67.860 67.135 0.725 RESID 290 (T): CB 68.140 68.140 68.723 -0.583 RESID 290 (T): H 7.920 7.920 7.822 0.098 RESID 291 (F): N 122.120 122.120 121.102 1.018 RESID 291 (F): HA 4.010 4.010 4.134 -0.124 RESID 291 (F): C 176.820 176.820 177.450 -0.630 RESID 291 (F): CA 62.940 62.940 62.061 0.879 RESID 291 (F): CB 38.690 38.690 38.540 0.150 RESID 291 (F): H 8.660 8.660 8.221 0.439 RESID 292 (D): N 118.920 118.920 119.467 -0.547 RESID 292 (D): HA 4.290 4.290 4.364 -0.074 RESID 292 (D): C 178.560 178.560 178.723 -0.163 RESID 292 (D): CA 57.720 57.720 57.663 0.057 RESID 292 (D): CB 40.090 40.090 40.111 -0.021 RESID 292 (D): H 8.240 8.240 8.111 0.129 RESID 293 (K): N 118.360 118.360 119.770 -1.410 RESID 293 (K): HA 4.080 4.080 4.097 -0.017 RESID 293 (K): C 179.610 179.610 179.075 0.535 RESID 293 (K): CA 59.330 59.330 58.868 0.462 RESID 293 (K): CB 32.270 32.270 32.275 -0.005 RESID 293 (K): H 7.510 7.510 7.673 -0.163 RESID 294 (I): N 122.110 122.110 119.659 2.451 RESID 294 (I): HA 3.610 3.610 3.753 -0.143 RESID 294 (I): C 179.460 179.460 178.689 0.771 RESID 294 (I): CA 65.020 65.020 65.251 -0.232 RESID 294 (I): CB 38.150 38.150 37.692 0.458 RESID 294 (I): H 7.830 7.830 8.032 -0.202 RESID 295 (A): N 123.760 123.760 122.784 0.976 RESID 295 (A): HA 3.850 3.850 4.116 -0.266 RESID 295 (A): C 178.980 178.980 179.142 -0.162 RESID 295 (A): CA 54.770 54.770 55.038 -0.268 RESID 295 (A): CB 17.810 17.810 18.405 -0.595 RESID 295 (A): H 8.850 8.850 8.219 0.631 RESID 296 (E): N 115.640 115.640 115.862 -0.222 RESID 296 (E): HA 4.260 4.260 4.356 -0.096 RESID 296 (E): C 176.660 176.660 177.310 -0.650 RESID 296 (E): CA 56.290 56.290 55.843 0.447 RESID 296 (E): CB 29.830 29.830 29.704 0.126 RESID 296 (E): H 7.480 7.480 7.812 -0.332 RESID 297 (G): N 106.840 106.840 108.690 -1.850 RESID 297 (G): C 173.990 173.990 174.365 -0.375 RESID 297 (G): CA 45.090 45.090 45.648 -0.558 RESID 297 (G): H 7.830 7.830 7.903 -0.073 RESID 298 (N): N 119.860 119.860 118.745 1.115 RESID 298 (N): HA 4.890 4.890 4.871 0.019 RESID 298 (N): C 174.460 174.460 175.385 -0.925 RESID 298 (N): CA 51.670 51.670 51.336 0.334 RESID 298 (N): CB 36.830 36.830 38.131 -1.301 RESID 298 (N): H 8.190 8.190 8.067 0.123 RESID 299 (L): N 120.360 120.360 126.130 -5.770 RESID 299 (L): HA 4.120 4.120 4.343 -0.223 RESID 299 (L): C 176.110 176.110 176.873 -0.763 RESID 299 (L): CA 55.140 55.140 55.446 -0.306 RESID 299 (L): CB 41.060 41.060 41.439 -0.379 RESID 299 (L): H 7.960 7.960 8.557 -0.597 RESID 300 (E): N 115.540 115.540 119.841 -4.301 RESID 300 (E): HA 4.220 4.220 4.226 -0.006 RESID 300 (E): C 176.020 176.020 176.412 -0.392 RESID 300 (E): CA 55.320 55.320 56.677 -1.357 RESID 300 (E): CB 29.410 29.410 30.087 -0.677 RESID 300 (E): H 7.820 7.820 8.263 -0.443 RESID 301 (A): N 123.500 123.500 123.627 -0.127 RESID 301 (A): HA 3.960 3.960 4.247 -0.287 RESID 301 (A): C 175.350 175.350 176.727 -1.377 RESID 301 (A): CA 52.540 52.540 52.255 0.285 RESID 301 (A): CB 18.860 18.860 19.576 -0.716 RESID 301 (A): H 6.790 6.790 7.718 -0.928 RESID 302 (E): N 120.330 120.330 122.617 -2.287 RESID 302 (E): HA 4.150 4.150 4.335 -0.185 RESID 302 (E): C 176.420 176.420 175.948 0.472 RESID 302 (E): CA 55.560 55.560 55.286 0.274 RESID 302 (E): CB 30.330 30.330 30.999 -0.669 RESID 302 (E): H 7.930 7.930 8.296 -0.366 RESID 303 (V): N 128.340 128.340 121.625 6.715 RESID 303 (V): HA 4.270 4.270 4.117 0.153 RESID 303 (V): CA 60.370 60.370 60.209 0.161 RESID 303 (V): CB 32.210 32.210 31.826 0.383 RESID 303 (V): H 8.800 8.800 8.284 0.516 RESID 304 (P): HA 4.480 4.480 4.458 0.022 RESID 304 (P): CA 62.680 62.680 62.525 0.155 RESID 304 (P): CB 32.190 32.190 32.651 -0.461 RESID 305 (H): N 103.700 103.700 113.478 -9.778 RESID 305 (H): HA 4.240 4.240 4.228 0.012 RESID 305 (H): C 174.430 174.430 176.880 -2.450 RESID 305 (H): CA 58.230 58.230 57.459 0.771 RESID 305 (H): CB 27.640 27.640 27.151 0.489 RESID 305 (H): H 7.740 7.740 8.416 -0.676 RESID 306 (Q): N 114.530 114.530 118.590 -4.060 RESID 306 (Q): HA 4.070 4.070 4.021 0.049 RESID 306 (Q): CA 58.460 58.460 58.575 -0.115 RESID 306 (Q): CB 30.590 30.590 28.654 1.936 RESID 306 (Q): H 8.000 8.000 8.267 -0.267 RESID 307 (N): N 113.090 113.090 114.452 -1.362 RESID 307 (N): HA 4.690 4.690 4.765 -0.075 RESID 307 (N): C 175.530 175.530 175.145 0.385 RESID 307 (N): CA 52.730 52.730 53.165 -0.435 RESID 307 (N): CB 37.630 37.630 38.445 -0.815 RESID 307 (N): H 8.330 8.330 8.223 0.107 RESID 308 (R): N 119.530 119.530 120.999 -1.469 RESID 308 (R): HA 4.540 4.540 4.284 0.256 RESID 308 (R): CA 56.810 56.810 56.852 -0.042 RESID 308 (R): CB 33.160 33.160 30.941 2.219 RESID 308 (R): H 7.140 7.140 7.688 -0.548 RESID 309 (A): HA 4.560 4.560 4.325 0.235 RESID 309 (A): C 176.610 176.610 176.981 -0.371 RESID 309 (A): CA 51.270 51.270 52.469 -1.199 RESID 309 (A): CB 18.860 18.860 19.287 -0.427 RESID 310 (D): N 117.610 117.610 119.089 -1.479 RESID 310 (D): HA 4.700 4.700 4.648 0.052 RESID 310 (D): C 176.680 176.680 177.056 -0.376 RESID 310 (D): CA 52.190 52.190 52.878 -0.688 RESID 310 (D): CB 41.620 41.620 40.679 0.941 RESID 310 (D): H 7.420 7.420 7.717 -0.297 RESID 311 (E): N 119.000 119.000 117.354 1.646 RESID 311 (E): HA 4.120 4.120 4.062 0.058 RESID 311 (E): C 177.840 177.840 178.604 -0.764 RESID 311 (E): H 9.640 9.640 8.722 0.918 RESID 312 (I): N 119.390 119.390 119.845 -0.455 RESID 312 (I): HA 3.570 3.570 3.745 -0.175 RESID 312 (I): C 177.330 177.330 177.811 -0.481 RESID 312 (I): CA 63.630 63.630 64.487 -0.857 RESID 312 (I): CB 35.890 35.890 37.581 -1.691 RESID 312 (I): H 7.400 7.400 7.500 -0.100 RESID 313 (G): N 107.930 107.930 108.542 -0.612 RESID 313 (G): C 176.100 176.100 175.919 0.181 RESID 313 (G): CA 47.020 47.020 47.294 -0.274 RESID 313 (G): H 7.480 7.480 7.900 -0.420 RESID 314 (I): N 121.610 121.610 122.561 -0.951 RESID 314 (I): HA 3.630 3.630 3.678 -0.048 RESID 314 (I): C 187.930 187.930 177.574 10.356 RESID 314 (I): CA 65.020 65.020 65.042 -0.022 RESID 314 (I): CB 37.570 37.570 37.977 -0.407 RESID 314 (I): H 7.570 7.570 7.549 0.021 RESID 315 (L): N 121.650 121.650 120.796 0.854 RESID 315 (L): HA 4.170 4.170 3.967 0.203 RESID 315 (L): C 178.460 178.460 178.345 0.115 RESID 315 (L): CA 57.790 57.790 57.910 -0.120 RESID 315 (L): CB 41.540 41.540 41.514 0.026 RESID 315 (L): H 7.580 7.580 7.861 -0.281 RESID 316 (A): N 122.590 122.590 121.244 1.346 RESID 316 (A): HA 3.810 3.810 3.896 -0.086 RESID 316 (A): C 179.600 179.600 179.586 0.014 RESID 316 (A): CA 55.880 55.880 55.310 0.570 RESID 316 (A): CB 19.650 19.650 18.165 1.485 RESID 316 (A): H 8.790 8.790 8.151 0.639 RESID 317 (K): N 116.630 116.630 118.811 -2.181 RESID 317 (K): HA 3.930 3.930 3.920 0.010 RESID 317 (K): C 179.780 179.780 179.179 0.601 RESID 317 (K): CA 60.540 60.540 59.557 0.983 RESID 317 (K): CB 32.670 32.670 32.171 0.499 RESID 317 (K): H 8.500 8.500 7.897 0.603 RESID 318 (S): N 118.440 118.440 116.099 2.341 RESID 318 (S): HA 4.400 4.400 4.182 0.218 RESID 318 (S): C 176.730 176.730 176.665 0.065 RESID 318 (S): CA 62.450 62.450 62.381 0.069 RESID 318 (S): CB 62.980 62.980 63.045 -0.065 RESID 318 (S): H 8.070 8.070 7.667 0.403 RESID 319 (I): N 125.300 125.300 121.732 3.568 RESID 319 (I): HA 3.570 3.570 3.545 0.025 RESID 319 (I): C 177.190 177.190 177.522 -0.332 RESID 319 (I): CA 65.220 65.220 65.321 -0.101 RESID 319 (I): CB 37.120 37.120 37.655 -0.535 RESID 319 (I): H 8.250 8.250 7.604 0.646 RESID 320 (E): N 122.800 122.800 120.225 2.575 RESID 320 (E): HA 4.570 4.570 3.892 0.678 RESID 320 (E): C 177.880 177.880 178.670 -0.790 RESID 320 (E): CA 58.270 58.270 59.462 -1.192 RESID 320 (E): CB 27.940 27.940 29.198 -1.258 RESID 320 (E): H 8.090 8.090 8.096 -0.006 RESID 321 (R): N 119.530 119.530 119.348 0.182 RESID 321 (R): HA 3.960 3.960 4.025 -0.065 RESID 321 (R): C 178.090 178.090 178.949 -0.859 RESID 321 (R): CA 60.230 60.230 59.296 0.934 RESID 321 (R): CB 30.060 30.060 30.105 -0.045 RESID 321 (R): H 7.980 7.980 7.807 0.173 RESID 322 (L): N 121.220 121.220 121.314 -0.094 RESID 322 (L): HA 4.220 4.220 4.077 0.143 RESID 322 (L): C 177.870 177.870 178.454 -0.584 RESID 322 (L): CA 58.130 58.130 57.746 0.384 RESID 322 (L): CB 40.970 40.970 41.815 -0.845 RESID 322 (L): H 7.910 7.910 7.941 -0.031 RESID 323 (R): N 122.150 122.150 118.870 3.280 RESID 323 (R): HA 3.650 3.650 3.845 -0.195 RESID 323 (R): C 177.910 177.910 178.585 -0.675 RESID 323 (R): CA 60.830 60.830 59.965 0.865 RESID 323 (R): CB 30.530 30.530 30.232 0.298 RESID 323 (R): H 9.060 9.060 8.101 0.959 RESID 324 (R): N 115.770 115.770 118.042 -2.272 RESID 324 (R): HA 3.890 3.890 3.985 -0.095 RESID 324 (R): C 179.520 179.520 178.607 0.913 RESID 324 (R): CA 60.070 60.070 59.629 0.441 RESID 324 (R): CB 30.240 30.240 30.198 0.042 RESID 324 (R): H 8.420 8.420 8.174 0.246 RESID 325 (S): N 117.170 117.170 115.652 1.518 RESID 325 (S): HA 4.370 4.370 4.226 0.144 RESID 325 (S): C 176.900 176.900 176.577 0.323 RESID 325 (S): CA 61.770 61.770 61.934 -0.165 RESID 325 (S): CB 63.050 63.050 62.802 0.248 RESID 325 (S): H 8.070 8.070 8.019 0.051 RESID 326 (L): N 122.110 122.110 123.159 -1.049 RESID 326 (L): HA 4.170 4.170 3.954 0.216 RESID 326 (L): C 180.130 180.130 178.692 1.438 RESID 326 (L): CA 57.810 57.810 57.983 -0.173 RESID 326 (L): CB 41.810 41.810 41.643 0.167 RESID 326 (L): H 8.830 8.830 7.751 1.079 RESID 327 (K): N 121.730 121.730 119.114 2.616 RESID 327 (K): HA 4.000 4.000 3.848 0.152 RESID 327 (K): C 177.690 177.690 178.675 -0.985 RESID 327 (K): CA 59.350 59.350 59.633 -0.283 RESID 327 (K): CB 32.020 32.020 32.135 -0.115 RESID 327 (K): H 8.430 8.430 7.682 0.748 RESID 328 (Q): N 119.590 119.590 119.358 0.232 RESID 328 (Q): HA 4.080 4.080 4.042 0.038 RESID 328 (Q): C 177.960 177.960 178.437 -0.477 RESID 328 (Q): CA 58.810 58.810 58.815 -0.005 RESID 328 (Q): CB 28.350 28.350 28.658 -0.308 RESID 328 (Q): H 7.960 7.960 7.864 0.096 RESID 329 (L): N 119.180 119.180 120.636 -1.456 RESID 329 (L): HA 4.150 4.150 4.015 0.135 RESID 329 (L): C 179.580 179.580 178.300 1.280 RESID 329 (L): CA 58.080 58.080 57.719 0.361 RESID 329 (L): CB 42.230 42.230 41.544 0.686 RESID 329 (L): H 8.100 8.100 7.967 0.133 RESID 330 (A): N 122.110 122.110 121.749 0.361 RESID 330 (A): HA 4.120 4.120 3.924 0.196 RESID 330 (A): C 180.530 180.530 179.539 0.991 RESID 330 (A): CA 55.170 55.170 55.492 -0.322 RESID 330 (A): CB 17.850 17.850 17.975 -0.125 RESID 330 (A): H 7.850 7.850 7.940 -0.090 RESID 331 (D): N 121.540 121.540 118.920 2.620 RESID 331 (D): HA 4.500 4.500 4.349 0.151 RESID 331 (D): C 179.080 179.080 178.451 0.629 RESID 331 (D): CA 57.480 57.480 57.485 -0.005 RESID 331 (D): CB 40.040 40.040 40.306 -0.266 RESID 331 (D): H 8.460 8.460 7.874 0.586 RESID 332 (D): N 121.800 121.800 120.514 1.286 RESID 332 (D): HA 4.440 4.440 4.370 0.070 RESID 332 (D): C 179.100 179.100 178.271 0.829 RESID 332 (D): CA 57.550 57.550 57.336 0.214 RESID 332 (D): CB 40.210 40.210 41.260 -1.050 RESID 332 (D): H 8.760 8.760 8.036 0.724 RESID 333 (R): N 121.330 121.330 119.415 1.915 RESID 333 (R): HA 4.080 4.080 4.033 0.047 RESID 333 (R): C 178.180 178.180 178.535 -0.355 RESID 333 (R): CA 60.140 60.140 59.660 0.480 RESID 333 (R): CB 30.180 30.180 30.322 -0.142 RESID 333 (R): H 8.230 8.230 8.054 0.176 RESID 334 (T): N 116.080 116.080 116.543 -0.463 RESID 334 (T): HA 3.950 3.950 4.030 -0.080 RESID 334 (T): C 176.690 176.690 176.633 0.057 RESID 334 (T): CA 66.830 66.830 66.954 -0.124 RESID 334 (T): CB 68.670 68.670 68.619 0.051 RESID 334 (T): H 8.070 8.070 7.812 0.258 RESID 335 (L): N 122.820 122.820 121.647 1.173 RESID 335 (L): HA 4.140 4.140 4.001 0.139 RESID 335 (L): C 180.040 180.040 178.701 1.339 RESID 335 (L): CA 57.860 57.860 57.811 0.049 RESID 335 (L): CB 41.890 41.890 41.618 0.272 RESID 335 (L): H 7.780 7.780 7.766 0.014 RESID 336 (L): N 122.200 122.200 120.308 1.892 RESID 336 (L): HA 4.110 4.110 3.986 0.124 RESID 336 (L): C 179.360 179.360 178.629 0.731 RESID 336 (L): CA 58.030 58.030 57.986 0.044 RESID 336 (L): CB 42.040 42.040 41.840 0.200 RESID 336 (L): H 8.200 8.200 7.955 0.245 RESID 337 (M): N 117.140 117.140 118.024 -0.884 RESID 337 (M): HA 4.160 4.160 4.064 0.096 RESID 337 (M): C 177.000 177.000 178.240 -1.240 RESID 337 (M): CA 58.020 58.020 59.675 -1.655 RESID 337 (M): CB 31.960 31.960 32.399 -0.439 RESID 337 (M): H 8.340 8.340 7.931 0.409 RESID 338 (A): N 122.850 122.850 121.041 1.809 RESID 338 (A): HA 4.130 4.130 4.095 0.035 RESID 338 (A): C 180.420 180.420 179.598 0.822 RESID 338 (A): CA 55.050 55.050 55.117 -0.067 RESID 338 (A): CB 18.030 18.030 18.125 -0.095 RESID 338 (A): H 8.030 8.030 7.868 0.162 RESID 339 (G): N 107.140 107.140 107.128 0.012 RESID 339 (G): C 175.240 175.240 176.285 -1.045 RESID 339 (G): CA 47.190 47.190 47.212 -0.023 RESID 339 (G): H 8.010 8.010 7.937 0.073 RESID 340 (V): N 121.560 121.560 122.773 -1.213 RESID 340 (V): HA 3.810 3.810 3.777 0.033 RESID 340 (V): C 176.960 176.960 178.276 -1.316 RESID 340 (V): CA 65.770 65.770 66.053 -0.283 RESID 340 (V): CB 31.920 31.920 31.149 0.771 RESID 340 (V): H 8.070 8.070 8.005 0.065 RESID 341 (S): N 112.890 112.890 115.429 -2.539 RESID 341 (S): HA 3.980 3.980 4.150 -0.170 RESID 341 (S): C 175.860 175.860 176.825 -0.965 RESID 341 (S): CA 61.430 61.430 62.309 -0.879 RESID 341 (S): CB 63.090 63.090 62.721 0.369 RESID 341 (S): H 7.840 7.840 8.187 -0.347 RESID 342 (H): N 119.110 119.110 121.724 -2.614 RESID 342 (H): HA 3.930 3.930 4.268 -0.338 RESID 342 (H): C 177.780 177.780 177.222 0.558 RESID 342 (H): CA 59.360 59.360 60.065 -0.705 RESID 342 (H): CB 29.980 29.980 30.187 -0.207 RESID 342 (H): H 7.700 7.700 7.859 -0.159 RESID 343 (D): N 120.910 120.910 119.288 1.622 RESID 343 (D): HA 4.460 4.460 4.423 0.037 RESID 343 (D): C 178.470 178.470 179.109 -0.639 RESID 343 (D): CA 57.280 57.280 57.226 0.054 RESID 343 (D): CB 39.910 39.910 40.580 -0.670 RESID 343 (D): H 8.740 8.740 8.034 0.706 RESID 344 (L): N 118.330 118.330 119.705 -1.375 RESID 344 (L): HA 4.210 4.210 4.123 0.087 RESID 344 (L): C 177.010 177.010 178.081 -1.071 RESID 344 (L): CA 56.900 56.900 56.651 0.249 RESID 344 (L): CB 43.220 43.220 41.731 1.489 RESID 344 (L): H 8.280 8.280 8.012 0.268 RESID 345 (R): N 114.530 114.530 119.212 -4.682 RESID 345 (R): HA 3.940 3.940 3.927 0.013 RESID 345 (R): C 178.840 178.840 177.894 0.946 RESID 345 (R): CA 59.550 59.550 59.777 -0.227 RESID 345 (R): CB 30.240 30.240 29.898 0.342 RESID 345 (R): H 7.470 7.470 7.815 -0.345 RESID 346 (T): N 115.740 115.740 115.644 0.096 RESID 346 (T): HA 4.380 4.380 4.139 0.241 RESID 346 (T): CA 66.650 66.650 68.290 -1.640 RESID 346 (T): CB 69.090 69.090 66.884 2.206 RESID 346 (T): H 7.590 7.590 7.564 0.026 RESID 347 (P): HA 3.960 3.960 4.249 -0.289 RESID 347 (P): CA 59.580 59.580 65.836 -6.256 RESID 347 (P): CB 31.380 31.380 31.273 0.107 RESID 348 (L): N 114.940 114.940 118.580 -3.640 RESID 348 (L): HA 3.950 3.950 3.947 0.003 RESID 348 (L): C 179.120 179.120 179.410 -0.290 RESID 348 (L): CA 58.450 58.450 58.167 0.283 RESID 348 (L): CB 41.360 41.360 41.518 -0.158 RESID 348 (L): H 6.890 6.890 7.528 -0.638 RESID 349 (T): N 116.280 116.280 114.954 1.326 RESID 349 (T): HA 3.930 3.930 3.921 0.009 RESID 349 (T): C 176.100 176.100 176.987 -0.887 RESID 349 (T): CA 66.760 66.760 66.763 -0.003 RESID 349 (T): CB 68.770 68.770 68.395 0.375 RESID 349 (T): H 8.150 8.150 7.847 0.303 RESID 350 (R): N 121.320 121.320 121.460 -0.140 RESID 350 (R): C 180.130 180.130 178.772 1.358 RESID 350 (R): CA 61.030 61.030 59.686 1.344 RESID 350 (R): CB 30.930 30.930 30.069 0.861 RESID 350 (R): H 7.550 7.550 7.688 -0.138 RESID 351 (I): N 122.390 122.390 119.443 2.947 RESID 351 (I): HA 3.720 3.720 3.653 0.067 RESID 351 (I): C 177.070 177.070 177.761 -0.691 RESID 351 (I): CA 65.960 65.960 65.167 0.793 RESID 351 (I): CB 37.600 37.600 37.449 0.151 RESID 351 (I): H 8.090 8.090 7.913 0.177 RESID 352 (R): N 120.450 120.450 121.039 -0.589 RESID 352 (R): CA 59.340 59.340 59.748 -0.408 RESID 352 (R): H 7.760 7.760 7.569 0.191 RESID 354 (A): HA 4.140 4.140 4.018 0.122 RESID 354 (A): C 180.620 180.620 179.931 0.689 RESID 354 (A): CA 55.150 55.150 54.803 0.347 RESID 354 (A): CB 17.860 17.860 18.807 -0.947 RESID 355 (T): N 107.520 107.520 112.864 -5.344 RESID 355 (T): HA 4.040 4.040 3.982 0.058 RESID 355 (T): C 177.250 177.250 176.981 0.269 RESID 355 (T): CA 65.160 65.160 65.440 -0.280 RESID 355 (T): CB 68.960 68.960 68.236 0.724 RESID 355 (T): H 7.970 7.970 7.960 0.010 RESID 356 (E): N 120.490 120.490 121.124 -0.634 RESID 356 (E): HA 4.090 4.090 4.160 -0.070 RESID 356 (E): C 177.280 177.280 177.986 -0.706 RESID 356 (E): CA 58.020 58.020 58.383 -0.363 RESID 356 (E): CB 36.360 36.360 28.743 7.617 RESID 356 (E): H 7.390 7.390 7.854 -0.464 RESID 357 (M): N 115.660 115.660 116.014 -0.354 RESID 357 (M): CA 55.030 55.030 55.359 -0.329 RESID 357 (M): CB 32.660 32.660 33.364 -0.704 RESID 357 (M): H 7.500 7.500 7.515 -0.015 RESID 358 (M): N 119.470 119.470 118.956 0.514 RESID 358 (M): HA 3.970 3.970 4.417 -0.447 RESID 358 (M): CA 57.260 57.260 55.643 1.617 RESID 358 (M): CB 33.940 33.940 33.339 0.601 RESID 358 (M): H 7.010 7.010 7.401 -0.391 RESID 362 (D): N 118.710 118.710 118.250 0.460 RESID 362 (D): HA 5.100 5.100 4.459 0.641 RESID 362 (D): C 176.740 176.740 176.284 0.456 RESID 362 (D): CA 53.680 53.680 52.923 0.756 RESID 362 (D): CB 40.930 40.930 41.183 -0.253 RESID 362 (D): H 7.620 7.620 7.411 0.209 RESID 363 (G): N 110.380 110.380 108.895 1.485 RESID 363 (G): CA 47.880 47.880 47.578 0.302 RESID 363 (G): H 7.930 7.930 8.112 -0.182 RESID 364 (Y): HA 4.690 4.690 4.275 0.415 RESID 364 (Y): C 177.610 177.610 177.218 0.392 RESID 364 (Y): CA 58.360 58.360 59.190 -0.830 RESID 364 (Y): CB 41.800 41.800 37.229 4.571 RESID 365 (L): N 123.910 123.910 121.169 2.741 RESID 365 (L): HA 3.920 3.920 3.932 -0.012 RESID 365 (L): C 178.180 178.180 178.879 -0.699 RESID 365 (L): CA 56.730 56.730 57.165 -0.435 RESID 365 (L): CB 41.930 41.930 41.496 0.434 RESID 365 (L): H 7.090 7.090 7.130 -0.040 RESID 366 (A): N 122.990 122.990 121.747 1.243 RESID 366 (A): HA 3.840 3.840 3.945 -0.105 RESID 366 (A): C 179.610 179.610 179.719 -0.109 RESID 366 (A): CA 55.240 55.240 54.946 0.294 RESID 366 (A): CB 18.420 18.420 18.243 0.177 RESID 366 (A): H 7.880 7.880 7.581 0.299 RESID 367 (E): N 116.920 116.920 118.602 -1.682 RESID 367 (E): HA 4.010 4.010 3.871 0.139 RESID 367 (E): CA 59.420 59.420 59.606 -0.186 RESID 367 (E): CB 29.620 29.620 29.542 0.078 RESID 367 (E): H 8.110 8.110 8.129 -0.019 RESID 368 (S): N 115.550 115.550 116.176 -0.626 RESID 368 (S): HA 4.010 4.010 4.191 -0.181 RESID 368 (S): C 176.360 176.360 176.867 -0.507 RESID 368 (S): CA 61.780 61.780 62.126 -0.346 RESID 368 (S): CB 63.080 63.080 63.160 -0.080 RESID 368 (S): H 7.530 7.530 7.806 -0.276 RESID 369 (I): N 121.690 121.690 122.574 -0.884 RESID 369 (I): HA 3.820 3.820 3.972 -0.152 RESID 369 (I): CA 65.470 65.470 65.016 0.454 RESID 369 (I): CB 38.110 38.110 37.619 0.491 RESID 369 (I): H 8.380 8.380 7.879 0.501 RESID 370 (N): N 117.610 117.610 118.331 -0.721 RESID 370 (N): HA 4.320 4.320 4.369 -0.049 RESID 370 (N): CA 57.520 57.520 56.421 1.099 RESID 370 (N): CB 38.570 38.570 38.008 0.562 RESID 370 (N): H 8.240 8.240 8.112 0.128 RESID 371 (K): N 121.310 121.310 120.891 0.419 RESID 371 (K): H 7.930 7.930 7.870 0.060 RESID 372 (D): C 179.300 179.300 179.002 0.298 RESID 373 (I): N 122.910 122.910 120.262 2.648 RESID 373 (I): HA 3.630 3.630 3.617 0.013 RESID 373 (I): C 178.330 178.330 177.900 0.430 RESID 373 (I): CA 65.050 65.050 65.332 -0.282 RESID 373 (I): CB 37.010 37.010 37.751 -0.741 RESID 373 (I): H 8.690 8.690 7.901 0.789 RESID 374 (E): N 120.310 120.310 119.744 0.566 RESID 374 (E): HA 4.120 4.120 3.935 0.185 RESID 374 (E): C 179.740 179.740 179.287 0.453 RESID 374 (E): CA 59.570 59.570 59.914 -0.344 RESID 374 (E): CB 28.910 28.910 29.191 -0.281 RESID 374 (E): H 8.030 8.030 7.948 0.082 RESID 375 (E): N 121.960 121.960 119.919 2.041 RESID 375 (E): HA 4.140 4.140 4.063 0.077 RESID 375 (E): C 178.810 178.810 178.783 0.027 RESID 375 (E): CA 59.830 59.830 59.080 0.750 RESID 375 (E): CB 29.220 29.220 29.528 -0.308 RESID 375 (E): H 8.050 8.050 7.975 0.075 RESID 376 (C): N 117.240 117.240 118.364 -1.124 RESID 376 (C): HA 3.980 3.980 4.027 -0.047 RESID 376 (C): CA 64.720 64.720 64.022 0.698 RESID 376 (C): CB 27.120 27.120 27.890 -0.770 RESID 376 (C): H 8.140 8.140 8.014 0.126 RESID 377 (N): N 117.140 117.140 118.195 -1.055 RESID 377 (N): HA 4.200 4.200 4.441 -0.241 RESID 377 (N): C 179.750 179.750 177.155 2.595 RESID 377 (N): CA 56.570 56.570 56.352 0.218 RESID 377 (N): CB 38.420 38.420 38.380 0.040 RESID 377 (N): H 8.450 8.450 8.130 0.320 RESID 378 (A): N 122.800 122.800 122.898 -0.098 RESID 378 (A): HA 4.130 4.130 4.097 0.033 RESID 378 (A): C 180.510 180.510 179.775 0.735 RESID 378 (A): CA 55.120 55.120 55.053 0.067 RESID 378 (A): CB 17.960 17.960 18.306 -0.346 RESID 378 (A): H 8.050 8.050 7.816 0.234 RESID 379 (I): N 120.320 120.320 119.420 0.900 RESID 379 (I): HA 3.810 3.810 3.699 0.111 RESID 379 (I): CA 64.560 64.560 65.716 -1.156 RESID 379 (I): CB 38.080 38.080 37.977 0.103 RESID 379 (I): H 7.990 7.990 7.689 0.301 RESID 381 (E): N 118.800 118.800 119.525 -0.725 RESID 381 (E): HA 3.970 3.970 3.990 -0.020 RESID 381 (E): C 178.440 178.440 178.809 -0.369 RESID 381 (E): CA 59.260 59.260 59.497 -0.237 RESID 381 (E): CB 29.570 29.570 29.273 0.297 RESID 381 (E): H 8.080 8.080 8.103 -0.023 RESID 382 (Q): N 117.000 117.000 119.422 -2.422 RESID 382 (Q): HA 4.050 4.050 4.110 -0.060 RESID 382 (Q): C 177.550 177.550 178.463 -0.913 RESID 382 (Q): CA 58.090 58.090 58.954 -0.864 RESID 382 (Q): CB 31.560 31.560 28.698 2.862 RESID 382 (Q): H 7.690 7.690 8.015 -0.325 RESID 383 (F): N 118.670 118.670 120.749 -2.079 RESID 383 (F): HA 4.490 4.490 4.240 0.250 RESID 383 (F): C 176.570 176.570 177.425 -0.855 RESID 383 (F): CA 59.700 59.700 61.306 -1.606 RESID 383 (F): CB 39.310 39.310 39.086 0.225 RESID 383 (F): H 7.990 7.990 7.900 0.090 RESID 384 (I): N 117.450 117.450 119.613 -2.163 RESID 384 (I): HA 3.730 3.730 3.546 0.184 RESID 384 (I): C 177.450 177.450 177.932 -0.482 RESID 384 (I): CA 63.570 63.570 65.029 -1.460 RESID 384 (I): CB 37.630 37.630 37.680 -0.050 RESID 384 (I): H 7.900 7.900 7.879 0.021 RESID 385 (D): N 119.220 119.220 120.408 -1.188 RESID 385 (D): HA 4.450 4.450 4.512 -0.062 RESID 385 (D): C 177.690 177.690 178.038 -0.348 RESID 385 (D): CA 56.370 56.370 56.971 -0.601 RESID 385 (D): CB 41.000 41.000 40.901 0.099 RESID 385 (D): H 7.730 7.730 7.962 -0.232 RESID 386 (Y): N 117.910 117.910 118.771 -0.861 RESID 386 (Y): HA 4.480 4.480 4.239 0.241 RESID 386 (Y): C 176.320 176.320 176.798 -0.478 RESID 386 (Y): CA 58.650 58.650 60.734 -2.084 RESID 386 (Y): CB 38.660 38.660 38.940 -0.280 RESID 386 (Y): H 7.730 7.730 7.754 -0.024 RESID 387 (L): N 120.380 120.380 117.462 2.918 RESID 387 (L): HA 4.210 4.210 4.189 0.021 RESID 387 (L): C 175.900 175.900 178.204 -2.304 RESID 387 (L): CA 55.240 55.240 56.306 -1.066 RESID 387 (L): CB 42.100 42.100 42.205 -0.105 RESID 387 (L): H 7.600 7.600 7.560 0.040 N HA C CA CB H RESID 283 (P): ----- 0.065 ----- 0.432 -0.279 ----- RESID 284 (I): -3.572 -0.138 ----- -0.387 -0.933 0.396 RESID 286 (E): ----- ----- 1.344 0.018 -0.273 ----- RESID 287 (L): 0.737 0.028 -0.902 0.173 -0.502 0.043 RESID 288 (S): 3.059 -0.168 -1.054 0.776 -0.109 0.345 RESID 289 (N): -0.871 -0.156 -0.051 -0.137 0.106 0.474 RESID 290 (T): 0.301 -0.082 -0.427 0.725 -0.583 0.098 RESID 291 (F): 1.018 -0.124 -0.630 0.879 0.150 0.439 RESID 292 (D): -0.547 -0.074 -0.163 0.057 -0.021 0.129 RESID 293 (K): -1.410 -0.017 0.535 0.462 -0.005 -0.163 RESID 294 (I): 2.451 -0.143 0.771 -0.232 0.458 -0.202 RESID 295 (A): 0.976 -0.266 -0.162 -0.268 -0.595 0.631 RESID 296 (E): -0.222 -0.096 -0.650 0.447 0.126 -0.332 RESID 297 (G): -1.850 ----- -0.375 -0.558 ----- -0.073 RESID 298 (N): 1.115 0.019 -0.925 0.334 -1.301 0.123 RESID 299 (L): -5.770 -0.223 -0.763 -0.306 -0.379 -0.597 RESID 300 (E): -4.301 -0.006 -0.392 -1.357 -0.677 -0.443 RESID 301 (A): -0.127 -0.287 -1.377 0.285 -0.716 -0.928 RESID 302 (E): -2.287 -0.185 0.472 0.274 -0.669 -0.366 RESID 303 (V): 6.715 0.153 ----- 0.161 0.383 0.516 RESID 304 (P): ----- 0.022 ----- 0.155 -0.461 ----- RESID 305 (H): -9.778 0.012 -2.450 0.771 0.489 -0.676 RESID 306 (Q): -4.060 0.049 ----- -0.115 1.936 -0.267 RESID 307 (N): -1.362 -0.075 0.385 -0.435 -0.815 0.107 RESID 308 (R): -1.469 0.256 ----- -0.042 2.219 -0.548 RESID 309 (A): ----- 0.235 -0.371 -1.199 -0.427 ----- RESID 310 (D): -1.479 0.052 -0.376 -0.688 0.941 -0.297 RESID 311 (E): 1.646 0.058 -0.764 ----- ----- 0.918 RESID 312 (I): -0.455 -0.175 -0.481 -0.857 -1.691 -0.100 RESID 313 (G): -0.612 ----- 0.181 -0.274 ----- -0.420 RESID 314 (I): -0.951 -0.048 10.356 -0.022 -0.407 0.021 RESID 315 (L): 0.854 0.203 0.115 -0.120 0.026 -0.281 RESID 316 (A): 1.346 -0.086 0.014 0.570 1.485 0.639 RESID 317 (K): -2.181 0.010 0.601 0.983 0.499 0.603 RESID 318 (S): 2.341 0.218 0.065 0.069 -0.065 0.403 RESID 319 (I): 3.568 0.025 -0.332 -0.101 -0.535 0.646 RESID 320 (E): 2.575 0.678 -0.790 -1.192 -1.258 -0.006 RESID 321 (R): 0.182 -0.065 -0.859 0.934 -0.045 0.173 RESID 322 (L): -0.094 0.143 -0.584 0.384 -0.845 -0.031 RESID 323 (R): 3.280 -0.195 -0.675 0.865 0.298 0.959 RESID 324 (R): -2.272 -0.095 0.913 0.441 0.042 0.246 RESID 325 (S): 1.518 0.144 0.323 -0.165 0.248 0.051 RESID 326 (L): -1.049 0.216 1.438 -0.173 0.167 1.079 RESID 327 (K): 2.616 0.152 -0.985 -0.283 -0.115 0.748 RESID 328 (Q): 0.232 0.038 -0.477 -0.005 -0.308 0.096 RESID 329 (L): -1.456 0.135 1.280 0.361 0.686 0.133 RESID 330 (A): 0.361 0.196 0.991 -0.322 -0.125 -0.090 RESID 331 (D): 2.620 0.151 0.629 -0.005 -0.266 0.586 RESID 332 (D): 1.286 0.070 0.829 0.214 -1.050 0.724 RESID 333 (R): 1.915 0.047 -0.355 0.480 -0.142 0.176 RESID 334 (T): -0.463 -0.080 0.057 -0.124 0.051 0.258 RESID 335 (L): 1.173 0.139 1.339 0.049 0.272 0.014 RESID 336 (L): 1.892 0.124 0.731 0.044 0.200 0.245 RESID 337 (M): -0.884 0.096 -1.240 -1.655 -0.439 0.409 RESID 338 (A): 1.809 0.035 0.822 -0.067 -0.095 0.162 RESID 339 (G): 0.012 ----- -1.045 -0.023 ----- 0.073 RESID 340 (V): -1.213 0.033 -1.316 -0.283 0.771 0.065 RESID 341 (S): -2.539 -0.170 -0.965 -0.879 0.369 -0.347 RESID 342 (H): -2.614 -0.338 0.558 -0.705 -0.207 -0.159 RESID 343 (D): 1.622 0.037 -0.639 0.054 -0.670 0.706 RESID 344 (L): -1.375 0.087 -1.071 0.249 1.489 0.268 RESID 345 (R): -4.682 0.013 0.946 -0.227 0.342 -0.345 RESID 346 (T): 0.096 0.241 ----- -1.640 2.206 0.026 RESID 347 (P): ----- -0.289 ----- -6.256 0.107 ----- RESID 348 (L): -3.640 0.003 -0.290 0.283 -0.158 -0.638 RESID 349 (T): 1.326 0.009 -0.887 -0.003 0.375 0.303 RESID 350 (R): -0.140 ----- 1.358 1.344 0.861 -0.138 RESID 351 (I): 2.947 0.067 -0.691 0.793 0.151 0.177 RESID 352 (R): -0.589 ----- ----- -0.408 ----- 0.191 RESID 354 (A): ----- 0.122 0.689 0.347 -0.947 ----- RESID 355 (T): -5.344 0.058 0.269 -0.280 0.724 0.010 RESID 356 (E): -0.634 -0.070 -0.706 -0.363 7.617 -0.464 RESID 357 (M): -0.354 ----- ----- -0.329 -0.704 -0.015 RESID 358 (M): 0.514 -0.447 ----- 1.617 0.601 -0.391 RESID 362 (D): 0.460 0.641 0.456 0.756 -0.253 0.209 RESID 363 (G): 1.485 ----- ----- 0.302 ----- -0.182 RESID 364 (Y): ----- 0.415 0.392 -0.830 4.571 ----- RESID 365 (L): 2.741 -0.012 -0.699 -0.435 0.434 -0.040 RESID 366 (A): 1.243 -0.105 -0.109 0.294 0.177 0.299 RESID 367 (E): -1.682 0.139 ----- -0.186 0.078 -0.019 RESID 368 (S): -0.626 -0.181 -0.507 -0.346 -0.080 -0.276 RESID 369 (I): -0.884 -0.152 ----- 0.454 0.491 0.501 RESID 370 (N): -0.721 -0.049 ----- 1.099 0.562 0.128 RESID 371 (K): 0.419 ----- ----- ----- ----- 0.060 RESID 372 (D): ----- ----- 0.298 ----- ----- ----- RESID 373 (I): 2.648 0.013 0.430 -0.282 -0.741 0.789 RESID 374 (E): 0.566 0.185 0.453 -0.344 -0.281 0.082 RESID 375 (E): 2.041 0.077 0.027 0.750 -0.308 0.075 RESID 376 (C): -1.124 -0.047 ----- 0.698 -0.770 0.126 RESID 377 (N): -1.055 -0.241 2.595 0.218 0.040 0.320 RESID 378 (A): -0.098 0.033 0.735 0.067 -0.346 0.234 RESID 379 (I): 0.900 0.111 ----- -1.156 0.103 0.301 RESID 381 (E): -0.725 -0.020 -0.369 -0.237 0.297 -0.023 RESID 382 (Q): -2.422 -0.060 -0.913 -0.864 2.862 -0.325 RESID 383 (F): -2.079 0.250 -0.855 -1.606 0.225 0.090 RESID 384 (I): -2.163 0.184 -0.482 -1.460 -0.050 0.021 RESID 385 (D): -1.188 -0.062 -0.348 -0.601 0.099 -0.232 RESID 386 (Y): -0.861 0.241 -0.478 -2.084 -0.280 -0.024 RESID 387 (L): 2.918 0.021 -2.304 -1.066 -0.105 0.040 DATA CS_STAT_INFO N RMS: 2.336 ppm Count: 91 Average Difference: 0.206 +/- 2.340 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 98 Average Difference: -0.053 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.434 ppm Count: 81 Average Difference: -0.001 +/- 1.443 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 97 Average Difference: 0.163 +/- 0.951 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 92 Average Difference: -0.173 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 91 Average Difference: -0.091 +/- 0.382 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.052 0.318 RESID 281 (T): CA 62.690 62.690 64.985 -2.295 RESID 281 (T): CB 69.730 69.730 68.618 1.112 RESID 283 (P): HA 4.170 4.170 4.112 0.058 RESID 283 (P): CA 66.080 66.080 65.632 0.448 RESID 283 (P): CB 30.910 30.910 31.193 -0.283 RESID 284 (I): N 115.300 115.300 118.892 -3.592 RESID 284 (I): HA 3.570 3.570 3.713 -0.143 RESID 284 (I): CA 64.830 64.830 65.185 -0.355 RESID 284 (I): CB 36.880 36.880 37.813 -0.933 RESID 284 (I): H 7.600 7.600 7.237 0.362 RESID 286 (E): C 180.810 180.810 179.466 1.344 RESID 286 (E): CA 59.930 59.930 59.912 0.018 RESID 286 (E): CB 29.550 29.550 29.828 -0.279 RESID 287 (L): N 120.740 120.740 119.912 0.828 RESID 287 (L): HA 4.110 4.110 4.080 0.030 RESID 287 (L): C 178.410 178.410 179.324 -0.914 RESID 287 (L): CA 58.100 58.100 57.912 0.188 RESID 287 (L): CB 41.370 41.370 41.876 -0.506 RESID 287 (L): H 8.520 8.520 8.486 0.034 RESID 288 (S): N 118.110 118.110 115.025 3.085 RESID 288 (S): HA 4.100 4.100 4.274 -0.174 RESID 288 (S): C 175.880 175.880 176.891 -1.011 RESID 288 (S): CA 62.700 62.700 62.114 0.586 RESID 288 (S): CB 62.860 62.860 63.046 -0.186 RESID 288 (S): H 8.510 8.510 8.259 0.251 RESID 289 (N): N 119.190 119.190 119.764 -0.574 RESID 289 (N): HA 4.550 4.550 4.707 -0.157 RESID 289 (N): C 177.970 177.970 177.927 0.043 RESID 289 (N): CA 56.080 56.080 56.008 0.072 RESID 289 (N): CB 38.410 38.410 38.140 0.270 RESID 289 (N): H 8.430 8.430 7.981 0.449 RESID 290 (T): N 118.080 118.080 117.690 0.390 RESID 290 (T): HA 3.890 3.890 4.060 -0.170 RESID 290 (T): C 175.800 175.800 176.244 -0.444 RESID 290 (T): CA 67.860 67.860 66.461 1.399 RESID 290 (T): CB 68.140 68.140 68.325 -0.185 RESID 290 (T): H 7.920 7.920 7.877 0.043 RESID 291 (F): N 122.120 122.120 121.172 0.948 RESID 291 (F): HA 4.010 4.010 4.159 -0.148 RESID 291 (F): C 176.820 176.820 177.502 -0.682 RESID 291 (F): CA 62.940 62.940 62.229 0.711 RESID 291 (F): CB 38.690 38.690 38.472 0.218 RESID 291 (F): H 8.660 8.660 8.247 0.413 RESID 292 (D): N 118.920 118.920 119.598 -0.678 RESID 292 (D): HA 4.290 4.290 4.417 -0.127 RESID 292 (D): C 178.560 178.560 178.980 -0.420 RESID 292 (D): CA 57.720 57.720 57.747 -0.027 RESID 292 (D): CB 40.090 40.090 40.199 -0.109 RESID 292 (D): H 8.240 8.240 8.100 0.140 RESID 293 (K): N 118.360 118.360 119.530 -1.170 RESID 293 (K): HA 4.080 4.080 4.142 -0.062 RESID 293 (K): C 179.610 179.610 178.959 0.651 RESID 293 (K): CA 59.330 59.330 58.695 0.635 RESID 293 (K): CB 32.270 32.270 32.284 -0.014 RESID 293 (K): H 7.510 7.510 7.630 -0.120 RESID 294 (I): N 122.110 122.110 119.631 2.479 RESID 294 (I): HA 3.610 3.610 3.754 -0.144 RESID 294 (I): C 179.460 179.460 178.695 0.765 RESID 294 (I): CA 65.020 65.020 65.243 -0.223 RESID 294 (I): CB 38.150 38.150 37.691 0.460 RESID 294 (I): H 7.830 7.830 8.029 -0.199 RESID 295 (A): N 123.760 123.760 122.721 1.039 RESID 295 (A): HA 3.850 3.850 4.121 -0.271 RESID 295 (A): C 178.980 178.980 179.010 -0.030 RESID 295 (A): CA 54.770 54.770 54.917 -0.147 RESID 295 (A): CB 17.810 17.810 18.331 -0.520 RESID 295 (A): H 8.850 8.850 8.202 0.648 RESID 296 (E): N 115.640 115.640 116.187 -0.547 RESID 296 (E): HA 4.260 4.260 4.312 -0.052 RESID 296 (E): C 176.660 176.660 176.798 -0.138 RESID 296 (E): CA 56.290 56.290 55.954 0.336 RESID 296 (E): CB 29.830 29.830 29.803 0.027 RESID 296 (E): H 7.480 7.480 7.773 -0.293 RESID 297 (G): N 106.840 106.840 108.490 -1.650 RESID 297 (G): C 173.990 173.990 174.404 -0.414 RESID 297 (G): CA 45.090 45.090 45.478 -0.388 RESID 297 (G): H 7.830 7.830 7.933 -0.103 RESID 298 (N): N 119.860 119.860 118.755 1.105 RESID 298 (N): HA 4.890 4.890 4.863 0.027 RESID 298 (N): C 174.460 174.460 175.379 -0.919 RESID 298 (N): CA 51.670 51.670 51.323 0.347 RESID 298 (N): CB 36.830 36.830 38.115 -1.285 RESID 298 (N): H 8.190 8.190 8.066 0.124 RESID 299 (L): N 120.360 120.360 125.912 -5.552 RESID 299 (L): HA 4.120 4.120 4.359 -0.239 RESID 299 (L): C 176.110 176.110 177.100 -0.990 RESID 299 (L): CA 55.140 55.140 55.478 -0.338 RESID 299 (L): CB 41.060 41.060 41.431 -0.371 RESID 299 (L): H 7.960 7.960 8.485 -0.525 RESID 300 (E): N 115.540 115.540 120.038 -4.498 RESID 300 (E): HA 4.220 4.220 4.232 -0.012 RESID 300 (E): C 176.020 176.020 176.319 -0.299 RESID 300 (E): CA 55.320 55.320 56.789 -1.469 RESID 300 (E): CB 29.410 29.410 30.090 -0.680 RESID 300 (E): H 7.820 7.820 8.288 -0.468 RESID 301 (A): N 123.500 123.500 123.523 -0.023 RESID 301 (A): HA 3.960 3.960 4.228 -0.268 RESID 301 (A): C 175.350 175.350 176.781 -1.431 RESID 301 (A): CA 52.540 52.540 52.200 0.340 RESID 301 (A): CB 18.860 18.860 19.552 -0.692 RESID 301 (A): H 6.790 6.790 7.643 -0.853 RESID 302 (E): N 120.330 120.330 122.527 -2.197 RESID 302 (E): HA 4.150 4.150 4.372 -0.222 RESID 302 (E): C 176.420 176.420 176.167 0.253 RESID 302 (E): CA 55.560 55.560 55.331 0.229 RESID 302 (E): CB 30.330 30.330 30.753 -0.423 RESID 302 (E): H 7.930 7.930 8.308 -0.378 RESID 303 (V): N 128.340 128.340 121.898 6.442 RESID 303 (V): HA 4.270 4.270 4.109 0.161 RESID 303 (V): CA 60.370 60.370 60.327 0.043 RESID 303 (V): CB 32.210 32.210 31.570 0.639 RESID 303 (V): H 8.800 8.800 8.406 0.394 RESID 304 (P): HA 4.480 4.480 4.469 0.011 RESID 304 (P): CA 62.680 62.680 62.529 0.151 RESID 304 (P): CB 32.190 32.190 32.603 -0.413 RESID 305 (H): N 103.700 103.700 113.531 -9.831 RESID 305 (H): HA 4.240 4.240 4.228 0.012 RESID 305 (H): C 174.430 174.430 176.868 -2.438 RESID 305 (H): CA 58.230 58.230 57.446 0.784 RESID 305 (H): CB 27.640 27.640 27.147 0.493 RESID 305 (H): H 7.740 7.740 8.415 -0.675 RESID 306 (Q): N 114.530 114.530 118.351 -3.821 RESID 306 (Q): HA 4.070 4.070 3.968 0.102 RESID 306 (Q): CA 58.460 58.460 58.748 -0.288 RESID 306 (Q): CB 30.590 30.590 28.777 1.813 RESID 306 (Q): H 8.000 8.000 8.145 -0.145 RESID 307 (N): N 113.090 113.090 113.736 -0.646 RESID 307 (N): HA 4.690 4.690 4.791 -0.101 RESID 307 (N): C 175.530 175.530 175.090 0.440 RESID 307 (N): CA 52.730 52.730 53.122 -0.392 RESID 307 (N): CB 37.630 37.630 38.228 -0.598 RESID 307 (N): H 8.330 8.330 8.235 0.095 RESID 308 (R): N 119.530 119.530 120.817 -1.287 RESID 308 (R): HA 4.540 4.540 4.304 0.236 RESID 308 (R): CA 56.810 56.810 56.761 0.049 RESID 308 (R): CB 33.160 33.160 31.044 2.116 RESID 308 (R): H 7.140 7.140 7.687 -0.547 RESID 309 (A): HA 4.560 4.560 4.325 0.235 RESID 309 (A): C 176.610 176.610 176.990 -0.380 RESID 309 (A): CA 51.270 51.270 52.466 -1.196 RESID 309 (A): CB 18.860 18.860 19.278 -0.418 RESID 310 (D): N 117.610 117.610 119.096 -1.486 RESID 310 (D): HA 4.700 4.700 4.648 0.052 RESID 310 (D): C 176.680 176.680 177.056 -0.376 RESID 310 (D): CA 52.190 52.190 52.875 -0.685 RESID 310 (D): CB 41.620 41.620 40.685 0.934 RESID 310 (D): H 7.420 7.420 7.717 -0.297 RESID 311 (E): N 119.000 119.000 117.389 1.611 RESID 311 (E): HA 4.120 4.120 4.060 0.060 RESID 311 (E): C 177.840 177.840 178.615 -0.775 RESID 311 (E): H 9.640 9.640 8.729 0.911 RESID 312 (I): N 119.390 119.390 119.843 -0.453 RESID 312 (I): HA 3.570 3.570 3.741 -0.171 RESID 312 (I): C 177.330 177.330 177.807 -0.477 RESID 312 (I): CA 63.630 63.630 64.577 -0.947 RESID 312 (I): CB 35.890 35.890 37.601 -1.711 RESID 312 (I): H 7.400 7.400 7.482 -0.082 RESID 313 (G): N 107.930 107.930 108.514 -0.584 RESID 313 (G): C 176.100 176.100 175.922 0.178 RESID 313 (G): CA 47.020 47.020 47.289 -0.269 RESID 313 (G): H 7.480 7.480 7.901 -0.421 RESID 314 (I): N 121.610 121.610 122.551 -0.941 RESID 314 (I): HA 3.630 3.630 3.678 -0.048 RESID 314 (I): C 187.930 187.930 177.582 10.348 RESID 314 (I): CA 65.020 65.020 65.022 -0.002 RESID 314 (I): CB 37.570 37.570 37.974 -0.404 RESID 314 (I): H 7.570 7.570 7.565 0.005 RESID 315 (L): N 121.650 121.650 120.841 0.809 RESID 315 (L): HA 4.170 4.170 3.963 0.207 RESID 315 (L): C 178.460 178.460 178.331 0.129 RESID 315 (L): CA 57.790 57.790 57.953 -0.163 RESID 315 (L): CB 41.540 41.540 41.524 0.016 RESID 315 (L): H 7.580 7.580 7.883 -0.303 RESID 316 (A): N 122.590 122.590 121.169 1.421 RESID 316 (A): HA 3.810 3.810 3.891 -0.081 RESID 316 (A): C 179.600 179.600 179.561 0.039 RESID 316 (A): CA 55.880 55.880 55.324 0.556 RESID 316 (A): CB 19.650 19.650 18.171 1.479 RESID 316 (A): H 8.790 8.790 8.151 0.639 RESID 317 (K): N 116.630 116.630 118.771 -2.141 RESID 317 (K): HA 3.930 3.930 3.899 0.031 RESID 317 (K): C 179.780 179.780 179.080 0.700 RESID 317 (K): CA 60.540 60.540 59.597 0.943 RESID 317 (K): CB 32.670 32.670 32.211 0.459 RESID 317 (K): H 8.500 8.500 7.947 0.553 RESID 318 (S): N 118.440 118.440 116.439 2.001 RESID 318 (S): HA 4.400 4.400 4.150 0.250 RESID 318 (S): C 176.730 176.730 176.560 0.170 RESID 318 (S): CA 62.450 62.450 61.798 0.652 RESID 318 (S): CB 62.980 62.980 63.029 -0.049 RESID 318 (S): H 8.070 8.070 7.706 0.364 RESID 319 (I): N 125.300 125.300 121.888 3.412 RESID 319 (I): HA 3.570 3.570 3.527 0.043 RESID 319 (I): C 177.190 177.190 177.510 -0.320 RESID 319 (I): CA 65.220 65.220 65.119 0.101 RESID 319 (I): CB 37.120 37.120 37.675 -0.555 RESID 319 (I): H 8.250 8.250 7.558 0.692 RESID 320 (E): N 122.800 122.800 120.250 2.550 RESID 320 (E): HA 4.570 4.570 3.896 0.674 RESID 320 (E): C 177.880 177.880 178.667 -0.787 RESID 320 (E): CA 58.270 58.270 59.454 -1.184 RESID 320 (E): CB 27.940 27.940 29.197 -1.257 RESID 320 (E): H 8.090 8.090 8.118 -0.028 RESID 321 (R): N 119.530 119.530 119.402 0.128 RESID 321 (R): HA 3.960 3.960 4.027 -0.067 RESID 321 (R): C 178.090 178.090 178.959 -0.869 RESID 321 (R): CA 60.230 60.230 59.308 0.922 RESID 321 (R): CB 30.060 30.060 30.102 -0.042 RESID 321 (R): H 7.980 7.980 7.819 0.161 RESID 322 (L): N 121.220 121.220 121.354 -0.134 RESID 322 (L): HA 4.220 4.220 4.069 0.151 RESID 322 (L): C 177.870 177.870 178.420 -0.550 RESID 322 (L): CA 58.130 58.130 57.851 0.279 RESID 322 (L): CB 40.970 40.970 41.867 -0.897 RESID 322 (L): H 7.910 7.910 7.961 -0.051 RESID 323 (R): N 122.150 122.150 118.726 3.424 RESID 323 (R): HA 3.650 3.650 3.845 -0.195 RESID 323 (R): C 177.910 177.910 178.444 -0.534 RESID 323 (R): CA 60.830 60.830 59.910 0.921 RESID 323 (R): CB 30.530 30.530 30.140 0.390 RESID 323 (R): H 9.060 9.060 8.098 0.962 RESID 324 (R): N 115.770 115.770 118.646 -2.876 RESID 324 (R): HA 3.890 3.890 4.014 -0.124 RESID 324 (R): C 179.520 179.520 178.297 1.223 RESID 324 (R): CA 60.070 60.070 59.606 0.464 RESID 324 (R): CB 30.240 30.240 30.297 -0.057 RESID 324 (R): H 8.420 8.420 8.190 0.230 RESID 325 (S): N 117.170 117.170 115.497 1.673 RESID 325 (S): HA 4.370 4.370 4.233 0.137 RESID 325 (S): C 176.900 176.900 176.738 0.162 RESID 325 (S): CA 61.770 61.770 61.873 -0.103 RESID 325 (S): CB 63.050 63.050 62.836 0.214 RESID 325 (S): H 8.070 8.070 7.989 0.081 RESID 326 (L): N 122.110 122.110 123.161 -1.051 RESID 326 (L): HA 4.170 4.170 3.961 0.209 RESID 326 (L): C 180.130 180.130 178.679 1.451 RESID 326 (L): CA 57.810 57.810 57.989 -0.179 RESID 326 (L): CB 41.810 41.810 41.644 0.166 RESID 326 (L): H 8.830 8.830 7.763 1.067 RESID 327 (K): N 121.730 121.730 119.119 2.611 RESID 327 (K): HA 4.000 4.000 3.850 0.150 RESID 327 (K): C 177.690 177.690 178.684 -0.994 RESID 327 (K): CA 59.350 59.350 59.662 -0.312 RESID 327 (K): CB 32.020 32.020 32.145 -0.125 RESID 327 (K): H 8.430 8.430 7.705 0.725 RESID 328 (Q): N 119.590 119.590 119.323 0.267 RESID 328 (Q): HA 4.080 4.080 4.045 0.035 RESID 328 (Q): C 177.960 177.960 178.449 -0.489 RESID 328 (Q): CA 58.810 58.810 58.837 -0.026 RESID 328 (Q): CB 28.350 28.350 28.642 -0.292 RESID 328 (Q): H 7.960 7.960 7.918 0.042 RESID 329 (L): N 119.180 119.180 120.637 -1.457 RESID 329 (L): HA 4.150 4.150 4.018 0.132 RESID 329 (L): C 179.580 179.580 178.305 1.275 RESID 329 (L): CA 58.080 58.080 57.738 0.342 RESID 329 (L): CB 42.230 42.230 41.551 0.679 RESID 329 (L): H 8.100 8.100 7.978 0.122 RESID 330 (A): N 122.110 122.110 121.742 0.368 RESID 330 (A): HA 4.120 4.120 3.926 0.194 RESID 330 (A): C 180.530 180.530 179.536 0.994 RESID 330 (A): CA 55.170 55.170 55.504 -0.334 RESID 330 (A): CB 17.850 17.850 17.974 -0.124 RESID 330 (A): H 7.850 7.850 7.967 -0.117 RESID 331 (D): N 121.540 121.540 119.014 2.526 RESID 331 (D): HA 4.500 4.500 4.371 0.129 RESID 331 (D): C 179.080 179.080 178.484 0.596 RESID 331 (D): CA 57.480 57.480 57.330 0.150 RESID 331 (D): CB 40.040 40.040 40.206 -0.166 RESID 331 (D): H 8.460 8.460 7.940 0.520 RESID 332 (D): N 121.800 121.800 120.559 1.241 RESID 332 (D): HA 4.440 4.440 4.419 0.021 RESID 332 (D): C 179.100 179.100 178.482 0.618 RESID 332 (D): CA 57.550 57.550 57.363 0.187 RESID 332 (D): CB 40.210 40.210 40.578 -0.368 RESID 332 (D): H 8.760 8.760 8.144 0.616 RESID 333 (R): N 121.330 121.330 120.279 1.051 RESID 333 (R): HA 4.080 4.080 4.033 0.047 RESID 333 (R): C 178.180 178.180 178.484 -0.304 RESID 333 (R): CA 60.140 60.140 59.658 0.482 RESID 333 (R): CB 30.180 30.180 30.370 -0.190 RESID 333 (R): H 8.230 8.230 8.130 0.100 RESID 334 (T): N 116.080 116.080 116.563 -0.483 RESID 334 (T): HA 3.950 3.950 4.038 -0.088 RESID 334 (T): C 176.690 176.690 176.617 0.073 RESID 334 (T): CA 66.830 66.830 66.726 0.104 RESID 334 (T): CB 68.670 68.670 68.669 0.001 RESID 334 (T): H 8.070 8.070 7.871 0.199 RESID 335 (L): N 122.820 122.820 121.668 1.152 RESID 335 (L): HA 4.140 4.140 4.006 0.134 RESID 335 (L): C 180.040 180.040 178.748 1.292 RESID 335 (L): CA 57.860 57.860 57.796 0.064 RESID 335 (L): CB 41.890 41.890 41.581 0.309 RESID 335 (L): H 7.780 7.780 7.812 -0.032 RESID 336 (L): N 122.200 122.200 120.416 1.784 RESID 336 (L): HA 4.110 4.110 3.993 0.117 RESID 336 (L): C 179.360 179.360 178.610 0.750 RESID 336 (L): CA 58.030 58.030 58.011 0.019 RESID 336 (L): CB 42.040 42.040 41.863 0.177 RESID 336 (L): H 8.200 8.200 8.003 0.197 RESID 337 (M): N 117.140 117.140 117.990 -0.850 RESID 337 (M): HA 4.160 4.160 4.085 0.075 RESID 337 (M): C 177.000 177.000 178.281 -1.281 RESID 337 (M): CA 58.020 58.020 59.736 -1.716 RESID 337 (M): CB 31.960 31.960 32.382 -0.422 RESID 337 (M): H 8.340 8.340 7.974 0.366 RESID 338 (A): N 122.850 122.850 121.205 1.645 RESID 338 (A): HA 4.130 4.130 4.097 0.033 RESID 338 (A): C 180.420 180.420 179.610 0.810 RESID 338 (A): CA 55.050 55.050 55.141 -0.091 RESID 338 (A): CB 18.030 18.030 18.107 -0.077 RESID 338 (A): H 8.030 8.030 7.888 0.142 RESID 339 (G): N 107.140 107.140 107.049 0.091 RESID 339 (G): C 175.240 175.240 176.181 -0.941 RESID 339 (G): CA 47.190 47.190 47.139 0.051 RESID 339 (G): H 8.010 8.010 7.982 0.028 RESID 340 (V): N 121.560 121.560 122.651 -1.091 RESID 340 (V): HA 3.810 3.810 3.715 0.095 RESID 340 (V): C 176.960 176.960 178.267 -1.307 RESID 340 (V): CA 65.770 65.770 66.179 -0.409 RESID 340 (V): CB 31.920 31.920 31.695 0.225 RESID 340 (V): H 8.070 8.070 7.945 0.125 RESID 341 (S): N 112.890 112.890 115.638 -2.748 RESID 341 (S): HA 3.980 3.980 4.075 -0.095 RESID 341 (S): C 175.860 175.860 176.570 -0.710 RESID 341 (S): CA 61.430 61.430 61.857 -0.427 RESID 341 (S): CB 63.090 63.090 62.991 0.099 RESID 341 (S): H 7.840 7.840 8.058 -0.218 RESID 342 (H): N 119.110 119.110 121.487 -2.377 RESID 342 (H): HA 3.930 3.930 4.264 -0.334 RESID 342 (H): C 177.780 177.780 177.125 0.655 RESID 342 (H): CA 59.360 59.360 60.045 -0.685 RESID 342 (H): CB 29.980 29.980 30.162 -0.182 RESID 342 (H): H 7.700 7.700 7.895 -0.195 RESID 343 (D): N 120.910 120.910 119.321 1.589 RESID 343 (D): HA 4.460 4.460 4.420 0.040 RESID 343 (D): C 178.470 178.470 179.090 -0.620 RESID 343 (D): CA 57.280 57.280 57.220 0.060 RESID 343 (D): CB 39.910 39.910 40.574 -0.664 RESID 343 (D): H 8.740 8.740 8.051 0.689 RESID 344 (L): N 118.330 118.330 119.671 -1.341 RESID 344 (L): HA 4.210 4.210 4.129 0.081 RESID 344 (L): C 177.010 177.010 178.074 -1.064 RESID 344 (L): CA 56.900 56.900 56.667 0.233 RESID 344 (L): CB 43.220 43.220 41.734 1.486 RESID 344 (L): H 8.280 8.280 7.916 0.364 RESID 345 (R): N 114.530 114.530 118.702 -4.172 RESID 345 (R): HA 3.940 3.940 3.912 0.028 RESID 345 (R): C 178.840 178.840 177.878 0.962 RESID 345 (R): CA 59.550 59.550 59.693 -0.143 RESID 345 (R): CB 30.240 30.240 29.818 0.422 RESID 345 (R): H 7.470 7.470 7.772 -0.302 RESID 346 (T): N 115.740 115.740 115.304 0.436 RESID 346 (T): HA 4.380 4.380 4.194 0.186 RESID 346 (T): CA 66.650 66.650 67.721 -1.071 RESID 346 (T): CB 69.090 69.090 66.207 2.883 RESID 346 (T): H 7.590 7.590 7.537 0.053 RESID 347 (P): HA 3.960 3.960 4.278 -0.318 RESID 347 (P): CA 59.580 59.580 65.786 -6.206 RESID 347 (P): CB 31.380 31.380 31.218 0.162 RESID 348 (L): N 114.940 114.940 118.670 -3.730 RESID 348 (L): HA 3.950 3.950 3.936 0.014 RESID 348 (L): C 179.120 179.120 179.220 -0.100 RESID 348 (L): CA 58.450 58.450 58.191 0.260 RESID 348 (L): CB 41.360 41.360 41.560 -0.200 RESID 348 (L): H 6.890 6.890 7.520 -0.630 RESID 349 (T): N 116.280 116.280 115.341 0.939 RESID 349 (T): HA 3.930 3.930 3.878 0.052 RESID 349 (T): C 176.100 176.100 176.878 -0.778 RESID 349 (T): CA 66.760 66.760 66.873 -0.113 RESID 349 (T): CB 68.770 68.770 68.442 0.328 RESID 349 (T): H 8.150 8.150 7.872 0.278 RESID 350 (R): N 121.320 121.320 121.378 -0.058 RESID 350 (R): C 180.130 180.130 178.768 1.362 RESID 350 (R): CA 61.030 61.030 59.746 1.284 RESID 350 (R): CB 30.930 30.930 30.124 0.806 RESID 350 (R): H 7.550 7.550 7.757 -0.207 RESID 351 (I): N 122.390 122.390 119.533 2.857 RESID 351 (I): HA 3.720 3.720 3.651 0.069 RESID 351 (I): C 177.070 177.070 177.691 -0.621 RESID 351 (I): CA 65.960 65.960 65.187 0.773 RESID 351 (I): CB 37.600 37.600 37.453 0.147 RESID 351 (I): H 8.090 8.090 8.001 0.089 RESID 352 (R): N 120.450 120.450 121.047 -0.597 RESID 352 (R): CA 59.340 59.340 59.740 -0.400 RESID 352 (R): H 7.760 7.760 7.588 0.172 RESID 354 (A): HA 4.140 4.140 4.019 0.120 RESID 354 (A): C 180.620 180.620 179.956 0.664 RESID 354 (A): CA 55.150 55.150 54.800 0.350 RESID 354 (A): CB 17.860 17.860 18.824 -0.964 RESID 355 (T): N 107.520 107.520 113.235 -5.715 RESID 355 (T): HA 4.040 4.040 3.966 0.074 RESID 355 (T): C 177.250 177.250 177.065 0.185 RESID 355 (T): CA 65.160 65.160 65.783 -0.623 RESID 355 (T): CB 68.960 68.960 68.219 0.742 RESID 355 (T): H 7.970 7.970 7.967 0.003 RESID 356 (E): N 120.490 120.490 121.371 -0.881 RESID 356 (E): HA 4.090 4.090 4.105 -0.015 RESID 356 (E): C 177.280 177.280 178.108 -0.828 RESID 356 (E): CA 58.020 58.020 58.485 -0.465 RESID 356 (E): CB 36.360 36.360 29.080 7.280 RESID 356 (E): H 7.390 7.390 7.801 -0.411 RESID 357 (M): N 115.660 115.660 116.208 -0.548 RESID 357 (M): CA 55.030 55.030 55.326 -0.296 RESID 357 (M): CB 32.660 32.660 33.438 -0.777 RESID 357 (M): H 7.500 7.500 7.487 0.013 RESID 358 (M): N 119.470 119.470 119.247 0.223 RESID 358 (M): HA 3.970 3.970 4.413 -0.443 RESID 358 (M): CA 57.260 57.260 55.728 1.532 RESID 358 (M): CB 33.940 33.940 33.487 0.453 RESID 358 (M): H 7.010 7.010 7.398 -0.388 RESID 362 (D): N 118.710 118.710 118.491 0.219 RESID 362 (D): HA 5.100 5.100 4.446 0.654 RESID 362 (D): C 176.740 176.740 176.298 0.442 RESID 362 (D): CA 53.680 53.680 53.068 0.612 RESID 362 (D): CB 40.930 40.930 41.433 -0.503 RESID 362 (D): H 7.620 7.620 7.411 0.209 RESID 363 (G): N 110.380 110.380 108.889 1.491 RESID 363 (G): CA 47.880 47.880 47.581 0.299 RESID 363 (G): H 7.930 7.930 8.106 -0.176 RESID 364 (Y): HA 4.690 4.690 4.649 0.041 RESID 364 (Y): C 177.610 177.610 177.534 0.076 RESID 364 (Y): CA 58.360 58.360 58.405 -0.045 RESID 364 (Y): CB 41.800 41.800 36.826 4.974 RESID 365 (L): N 123.910 123.910 121.185 2.725 RESID 365 (L): HA 3.920 3.920 3.931 -0.011 RESID 365 (L): C 178.180 178.180 178.879 -0.699 RESID 365 (L): CA 56.730 56.730 57.171 -0.441 RESID 365 (L): CB 41.930 41.930 41.498 0.432 RESID 365 (L): H 7.090 7.090 7.129 -0.039 RESID 366 (A): N 122.990 122.990 121.734 1.256 RESID 366 (A): HA 3.840 3.840 3.949 -0.109 RESID 366 (A): C 179.610 179.610 179.738 -0.128 RESID 366 (A): CA 55.240 55.240 54.938 0.302 RESID 366 (A): CB 18.420 18.420 18.246 0.174 RESID 366 (A): H 7.880 7.880 7.588 0.292 RESID 367 (E): N 116.920 116.920 118.739 -1.819 RESID 367 (E): HA 4.010 4.010 3.937 0.073 RESID 367 (E): CA 59.420 59.420 59.580 -0.160 RESID 367 (E): CB 29.620 29.620 29.519 0.101 RESID 367 (E): H 8.110 8.110 8.164 -0.054 RESID 368 (S): N 115.550 115.550 116.226 -0.676 RESID 368 (S): HA 4.010 4.010 4.188 -0.178 RESID 368 (S): C 176.360 176.360 176.870 -0.510 RESID 368 (S): CA 61.780 61.780 62.040 -0.260 RESID 368 (S): CB 63.080 63.080 63.164 -0.084 RESID 368 (S): H 7.530 7.530 7.807 -0.277 RESID 369 (I): N 121.690 121.690 122.564 -0.874 RESID 369 (I): HA 3.820 3.820 3.952 -0.132 RESID 369 (I): CA 65.470 65.470 65.026 0.444 RESID 369 (I): CB 38.110 38.110 37.626 0.484 RESID 369 (I): H 8.380 8.380 7.887 0.493 RESID 370 (N): N 117.610 117.610 118.344 -0.734 RESID 370 (N): HA 4.320 4.320 4.366 -0.046 RESID 370 (N): CA 57.520 57.520 56.413 1.107 RESID 370 (N): CB 38.570 38.570 37.995 0.575 RESID 370 (N): H 8.240 8.240 8.147 0.093 RESID 371 (K): N 121.310 121.310 121.124 0.186 RESID 371 (K): H 7.930 7.930 7.880 0.050 RESID 372 (D): C 179.300 179.300 178.999 0.301 RESID 373 (I): N 122.910 122.910 120.263 2.647 RESID 373 (I): HA 3.630 3.630 3.611 0.019 RESID 373 (I): C 178.330 178.330 177.896 0.434 RESID 373 (I): CA 65.050 65.050 65.349 -0.299 RESID 373 (I): CB 37.010 37.010 37.752 -0.742 RESID 373 (I): H 8.690 8.690 7.910 0.780 RESID 374 (E): N 120.310 120.310 119.714 0.596 RESID 374 (E): HA 4.120 4.120 3.935 0.185 RESID 374 (E): C 179.740 179.740 179.286 0.454 RESID 374 (E): CA 59.570 59.570 59.907 -0.337 RESID 374 (E): CB 28.910 28.910 29.198 -0.287 RESID 374 (E): H 8.030 8.030 7.937 0.093 RESID 375 (E): N 121.960 121.960 119.976 1.984 RESID 375 (E): HA 4.140 4.140 4.059 0.081 RESID 375 (E): C 178.810 178.810 178.707 0.103 RESID 375 (E): CA 59.830 59.830 59.145 0.685 RESID 375 (E): CB 29.220 29.220 29.474 -0.254 RESID 375 (E): H 8.050 8.050 7.953 0.097 RESID 376 (C): N 117.240 117.240 118.557 -1.317 RESID 376 (C): HA 3.980 3.980 3.988 -0.008 RESID 376 (C): CA 64.720 64.720 63.544 1.176 RESID 376 (C): CB 27.120 27.120 27.812 -0.692 RESID 376 (C): H 8.140 8.140 8.022 0.118 RESID 377 (N): N 117.140 117.140 118.461 -1.321 RESID 377 (N): HA 4.200 4.200 4.430 -0.230 RESID 377 (N): C 179.750 179.750 177.086 2.664 RESID 377 (N): CA 56.570 56.570 56.324 0.246 RESID 377 (N): CB 38.420 38.420 38.337 0.083 RESID 377 (N): H 8.450 8.450 8.117 0.333 RESID 378 (A): N 122.800 122.800 122.911 -0.111 RESID 378 (A): HA 4.130 4.130 4.096 0.034 RESID 378 (A): C 180.510 180.510 179.785 0.725 RESID 378 (A): CA 55.120 55.120 55.051 0.069 RESID 378 (A): CB 17.960 17.960 18.301 -0.341 RESID 378 (A): H 8.050 8.050 7.805 0.245 RESID 379 (I): N 120.320 120.320 119.250 1.070 RESID 379 (I): HA 3.810 3.810 3.612 0.198 RESID 379 (I): CA 64.560 64.560 65.627 -1.067 RESID 379 (I): CB 38.080 38.080 37.904 0.176 RESID 379 (I): H 7.990 7.990 7.703 0.287 RESID 381 (E): N 118.800 118.800 119.699 -0.899 RESID 381 (E): HA 3.970 3.970 3.961 0.009 RESID 381 (E): C 178.440 178.440 178.618 -0.178 RESID 381 (E): CA 59.260 59.260 59.393 -0.133 RESID 381 (E): CB 29.570 29.570 29.317 0.254 RESID 381 (E): H 8.080 8.080 8.135 -0.055 RESID 382 (Q): N 117.000 117.000 119.358 -2.358 RESID 382 (Q): HA 4.050 4.050 4.109 -0.059 RESID 382 (Q): C 177.550 177.550 178.440 -0.890 RESID 382 (Q): CA 58.090 58.090 58.945 -0.855 RESID 382 (Q): CB 31.560 31.560 28.686 2.874 RESID 382 (Q): H 7.690 7.690 8.030 -0.340 RESID 383 (F): N 118.670 118.670 120.786 -2.116 RESID 383 (F): HA 4.490 4.490 4.221 0.270 RESID 383 (F): C 176.570 176.570 177.489 -0.919 RESID 383 (F): CA 59.700 59.700 61.380 -1.681 RESID 383 (F): CB 39.310 39.310 39.080 0.230 RESID 383 (F): H 7.990 7.990 7.878 0.112 RESID 384 (I): N 117.450 117.450 119.114 -1.664 RESID 384 (I): HA 3.730 3.730 3.579 0.151 RESID 384 (I): C 177.450 177.450 176.661 0.789 RESID 384 (I): CA 63.570 63.570 64.695 -1.125 RESID 384 (I): CB 37.630 37.630 37.792 -0.162 RESID 384 (I): H 7.900 7.900 7.714 0.186 RESID 385 (D): N 119.220 119.220 118.549 0.671 RESID 385 (D): HA 4.450 4.450 4.362 0.088 RESID 385 (D): C 177.690 177.690 179.227 -1.537 RESID 385 (D): CA 56.370 56.370 57.333 -0.963 RESID 385 (D): CB 41.000 41.000 40.884 0.116 RESID 385 (D): H 7.730 7.730 7.843 -0.113 RESID 386 (Y): N 117.910 117.910 120.910 -3.000 RESID 386 (Y): HA 4.480 4.480 4.249 0.231 RESID 386 (Y): C 176.320 176.320 176.543 -0.223 RESID 386 (Y): CA 58.650 58.650 61.324 -2.674 RESID 386 (Y): CB 38.660 38.660 39.130 -0.470 RESID 386 (Y): H 7.730 7.730 7.841 -0.111 RESID 387 (L): N 120.380 120.380 116.590 3.790 RESID 387 (L): HA 4.210 4.210 4.539 -0.329 RESID 387 (L): C 175.900 175.900 175.873 0.027 RESID 387 (L): CA 55.240 55.240 53.529 1.711 RESID 387 (L): CB 42.100 42.100 40.749 1.351 RESID 387 (L): H 7.600 7.600 7.492 0.108 N HA C CA CB H RESID 283 (P): ----- 0.058 ----- 0.448 -0.283 ----- RESID 284 (I): -3.592 -0.143 ----- -0.355 -0.933 0.362 RESID 286 (E): ----- ----- 1.344 0.018 -0.279 ----- RESID 287 (L): 0.828 0.030 -0.914 0.188 -0.506 0.034 RESID 288 (S): 3.085 -0.174 -1.011 0.586 -0.186 0.251 RESID 289 (N): -0.574 -0.157 0.043 0.072 0.270 0.449 RESID 290 (T): 0.390 -0.170 -0.444 1.399 -0.185 0.043 RESID 291 (F): 0.948 -0.148 -0.682 0.711 0.218 0.413 RESID 292 (D): -0.678 -0.127 -0.420 -0.027 -0.109 0.140 RESID 293 (K): -1.170 -0.062 0.651 0.635 -0.014 -0.120 RESID 294 (I): 2.479 -0.144 0.765 -0.223 0.460 -0.199 RESID 295 (A): 1.039 -0.271 -0.030 -0.147 -0.520 0.648 RESID 296 (E): -0.547 -0.052 -0.138 0.336 0.027 -0.293 RESID 297 (G): -1.650 ----- -0.414 -0.388 ----- -0.103 RESID 298 (N): 1.105 0.027 -0.919 0.347 -1.285 0.124 RESID 299 (L): -5.552 -0.239 -0.990 -0.338 -0.371 -0.525 RESID 300 (E): -4.498 -0.012 -0.299 -1.469 -0.680 -0.468 RESID 301 (A): -0.023 -0.268 -1.431 0.340 -0.692 -0.853 RESID 302 (E): -2.197 -0.222 0.253 0.229 -0.423 -0.378 RESID 303 (V): 6.442 0.161 ----- 0.043 0.639 0.394 RESID 304 (P): ----- 0.011 ----- 0.151 -0.413 ----- RESID 305 (H): -9.831 0.012 -2.438 0.784 0.493 -0.675 RESID 306 (Q): -3.821 0.102 ----- -0.288 1.813 -0.145 RESID 307 (N): -0.646 -0.101 0.440 -0.392 -0.598 0.095 RESID 308 (R): -1.287 0.236 ----- 0.049 2.116 -0.547 RESID 309 (A): ----- 0.235 -0.380 -1.196 -0.418 ----- RESID 310 (D): -1.486 0.052 -0.376 -0.685 0.934 -0.297 RESID 311 (E): 1.611 0.060 -0.775 ----- ----- 0.911 RESID 312 (I): -0.453 -0.171 -0.477 -0.947 -1.711 -0.082 RESID 313 (G): -0.584 ----- 0.178 -0.269 ----- -0.421 RESID 314 (I): -0.941 -0.048 10.348 -0.002 -0.404 0.005 RESID 315 (L): 0.809 0.207 0.129 -0.163 0.016 -0.303 RESID 316 (A): 1.421 -0.081 0.039 0.556 1.479 0.639 RESID 317 (K): -2.141 0.031 0.700 0.943 0.459 0.553 RESID 318 (S): 2.001 0.250 0.170 0.652 -0.049 0.364 RESID 319 (I): 3.412 0.043 -0.320 0.101 -0.555 0.692 RESID 320 (E): 2.550 0.674 -0.787 -1.184 -1.257 -0.028 RESID 321 (R): 0.128 -0.067 -0.869 0.922 -0.042 0.161 RESID 322 (L): -0.134 0.151 -0.550 0.279 -0.897 -0.051 RESID 323 (R): 3.424 -0.195 -0.534 0.921 0.390 0.962 RESID 324 (R): -2.876 -0.124 1.223 0.464 -0.057 0.230 RESID 325 (S): 1.673 0.137 0.162 -0.103 0.214 0.081 RESID 326 (L): -1.051 0.209 1.451 -0.179 0.166 1.067 RESID 327 (K): 2.611 0.150 -0.994 -0.312 -0.125 0.725 RESID 328 (Q): 0.267 0.035 -0.489 -0.026 -0.292 0.042 RESID 329 (L): -1.457 0.132 1.275 0.342 0.679 0.122 RESID 330 (A): 0.368 0.194 0.994 -0.334 -0.124 -0.117 RESID 331 (D): 2.526 0.129 0.596 0.150 -0.166 0.520 RESID 332 (D): 1.241 0.021 0.618 0.187 -0.368 0.616 RESID 333 (R): 1.051 0.047 -0.304 0.482 -0.190 0.100 RESID 334 (T): -0.483 -0.088 0.073 0.104 0.001 0.199 RESID 335 (L): 1.152 0.134 1.292 0.064 0.309 -0.032 RESID 336 (L): 1.784 0.117 0.750 0.019 0.177 0.197 RESID 337 (M): -0.850 0.075 -1.281 -1.716 -0.422 0.366 RESID 338 (A): 1.645 0.033 0.810 -0.091 -0.077 0.142 RESID 339 (G): 0.091 ----- -0.941 0.051 ----- 0.028 RESID 340 (V): -1.091 0.095 -1.307 -0.409 0.225 0.125 RESID 341 (S): -2.748 -0.095 -0.710 -0.427 0.099 -0.218 RESID 342 (H): -2.377 -0.334 0.655 -0.685 -0.182 -0.195 RESID 343 (D): 1.589 0.040 -0.620 0.060 -0.664 0.689 RESID 344 (L): -1.341 0.081 -1.064 0.233 1.486 0.364 RESID 345 (R): -4.172 0.028 0.962 -0.143 0.422 -0.302 RESID 346 (T): 0.436 0.186 ----- -1.071 2.883 0.053 RESID 347 (P): ----- -0.318 ----- -6.206 0.162 ----- RESID 348 (L): -3.730 0.014 -0.100 0.260 -0.200 -0.630 RESID 349 (T): 0.939 0.052 -0.778 -0.113 0.328 0.278 RESID 350 (R): -0.058 ----- 1.362 1.284 0.806 -0.207 RESID 351 (I): 2.857 0.069 -0.621 0.773 0.147 0.089 RESID 352 (R): -0.597 ----- ----- -0.400 ----- 0.172 RESID 354 (A): ----- 0.120 0.664 0.350 -0.964 ----- RESID 355 (T): -5.715 0.074 0.185 -0.623 0.742 0.003 RESID 356 (E): -0.881 -0.015 -0.828 -0.465 7.280 -0.411 RESID 357 (M): -0.548 ----- ----- -0.296 -0.777 0.013 RESID 358 (M): 0.223 -0.443 ----- 1.532 0.453 -0.388 RESID 362 (D): 0.219 0.654 0.442 0.612 -0.503 0.209 RESID 363 (G): 1.491 ----- ----- 0.299 ----- -0.176 RESID 364 (Y): ----- 0.041 0.076 -0.045 4.974 ----- RESID 365 (L): 2.725 -0.011 -0.699 -0.441 0.432 -0.039 RESID 366 (A): 1.256 -0.109 -0.128 0.302 0.174 0.292 RESID 367 (E): -1.819 0.073 ----- -0.160 0.101 -0.054 RESID 368 (S): -0.676 -0.178 -0.510 -0.260 -0.084 -0.277 RESID 369 (I): -0.874 -0.132 ----- 0.444 0.484 0.493 RESID 370 (N): -0.734 -0.046 ----- 1.107 0.575 0.093 RESID 371 (K): 0.186 ----- ----- ----- ----- 0.050 RESID 372 (D): ----- ----- 0.301 ----- ----- ----- RESID 373 (I): 2.647 0.019 0.434 -0.299 -0.742 0.780 RESID 374 (E): 0.596 0.185 0.454 -0.337 -0.287 0.093 RESID 375 (E): 1.984 0.081 0.103 0.685 -0.254 0.097 RESID 376 (C): -1.317 -0.008 ----- 1.176 -0.692 0.118 RESID 377 (N): -1.321 -0.230 2.664 0.246 0.083 0.333 RESID 378 (A): -0.111 0.034 0.725 0.069 -0.341 0.245 RESID 379 (I): 1.070 0.198 ----- -1.067 0.176 0.287 RESID 381 (E): -0.899 0.009 -0.178 -0.133 0.254 -0.055 RESID 382 (Q): -2.358 -0.059 -0.890 -0.855 2.874 -0.340 RESID 383 (F): -2.116 0.270 -0.919 -1.681 0.230 0.112 RESID 384 (I): -1.664 0.151 0.789 -1.125 -0.162 0.186 RESID 385 (D): 0.671 0.088 -1.537 -0.963 0.116 -0.113 RESID 386 (Y): -3.000 0.231 -0.223 -2.674 -0.470 -0.111 RESID 387 (L): 3.790 -0.329 0.027 1.711 1.351 0.108 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 91 Average Difference: 0.219 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 98 Average Difference: -0.047 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.420 ppm Count: 81 Average Difference: -0.047 +/- 1.428 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 97 Average Difference: 0.106 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 92 Average Difference: -0.194 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 91 Average Difference: -0.086 +/- 0.368 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.143 0.227 RESID 281 (T): CA 62.690 62.690 65.071 -2.381 RESID 281 (T): CB 69.730 69.730 68.410 1.320 RESID 283 (P): HA 4.170 4.170 4.455 -0.285 RESID 283 (P): CA 66.080 66.080 65.681 0.398 RESID 283 (P): CB 30.910 30.910 31.223 -0.313 RESID 284 (I): N 115.300 115.300 119.034 -3.734 RESID 284 (I): HA 3.570 3.570 3.715 -0.145 RESID 284 (I): CA 64.830 64.830 65.196 -0.366 RESID 284 (I): CB 36.880 36.880 37.815 -0.934 RESID 284 (I): H 7.600 7.600 7.235 0.365 RESID 286 (E): C 180.810 180.810 179.416 1.394 RESID 286 (E): CA 59.930 59.930 59.754 0.176 RESID 286 (E): CB 29.550 29.550 29.727 -0.177 RESID 287 (L): N 120.740 120.740 119.967 0.773 RESID 287 (L): HA 4.110 4.110 4.041 0.069 RESID 287 (L): C 178.410 178.410 179.275 -0.865 RESID 287 (L): CA 58.100 58.100 57.983 0.117 RESID 287 (L): CB 41.370 41.370 41.882 -0.512 RESID 287 (L): H 8.520 8.520 8.330 0.190 RESID 288 (S): N 118.110 118.110 115.962 2.148 RESID 288 (S): HA 4.100 4.100 4.292 -0.192 RESID 288 (S): C 175.880 175.880 176.985 -1.105 RESID 288 (S): CA 62.700 62.700 62.208 0.492 RESID 288 (S): CB 62.860 62.860 62.763 0.097 RESID 288 (S): H 8.510 8.510 8.187 0.323 RESID 289 (N): N 119.190 119.190 120.365 -1.175 RESID 289 (N): HA 4.550 4.550 4.758 -0.208 RESID 289 (N): C 177.970 177.970 177.996 -0.026 RESID 289 (N): CA 56.080 56.080 56.045 0.035 RESID 289 (N): CB 38.410 38.410 38.172 0.238 RESID 289 (N): H 8.430 8.430 7.964 0.466 RESID 290 (T): N 118.080 118.080 117.881 0.199 RESID 290 (T): HA 3.890 3.890 3.978 -0.088 RESID 290 (T): C 175.800 175.800 176.197 -0.397 RESID 290 (T): CA 67.860 67.860 67.161 0.699 RESID 290 (T): CB 68.140 68.140 68.743 -0.604 RESID 290 (T): H 7.920 7.920 7.807 0.113 RESID 291 (F): N 122.120 122.120 121.085 1.035 RESID 291 (F): HA 4.010 4.010 4.133 -0.123 RESID 291 (F): C 176.820 176.820 177.455 -0.635 RESID 291 (F): CA 62.940 62.940 62.062 0.878 RESID 291 (F): CB 38.690 38.690 38.533 0.157 RESID 291 (F): H 8.660 8.660 8.169 0.491 RESID 292 (D): N 118.920 118.920 119.587 -0.667 RESID 292 (D): HA 4.290 4.290 4.416 -0.126 RESID 292 (D): C 178.560 178.560 178.978 -0.418 RESID 292 (D): CA 57.720 57.720 57.754 -0.034 RESID 292 (D): CB 40.090 40.090 40.212 -0.122 RESID 292 (D): H 8.240 8.240 8.099 0.141 RESID 293 (K): N 118.360 118.360 119.724 -1.364 RESID 293 (K): HA 4.080 4.080 4.085 -0.005 RESID 293 (K): C 179.610 179.610 179.067 0.543 RESID 293 (K): CA 59.330 59.330 59.011 0.319 RESID 293 (K): CB 32.270 32.270 32.331 -0.061 RESID 293 (K): H 7.510 7.510 7.666 -0.156 RESID 294 (I): N 122.110 122.110 119.737 2.373 RESID 294 (I): HA 3.610 3.610 3.761 -0.151 RESID 294 (I): C 179.460 179.460 178.744 0.716 RESID 294 (I): CA 65.020 65.020 65.215 -0.195 RESID 294 (I): CB 38.150 38.150 37.714 0.436 RESID 294 (I): H 7.830 7.830 8.031 -0.201 RESID 295 (A): N 123.760 123.760 122.724 1.036 RESID 295 (A): HA 3.850 3.850 4.114 -0.264 RESID 295 (A): C 178.980 178.980 179.047 -0.067 RESID 295 (A): CA 54.770 54.770 54.938 -0.168 RESID 295 (A): CB 17.810 17.810 18.306 -0.496 RESID 295 (A): H 8.850 8.850 8.169 0.681 RESID 296 (E): N 115.640 115.640 116.134 -0.494 RESID 296 (E): HA 4.260 4.260 4.288 -0.028 RESID 296 (E): C 176.660 176.660 176.837 -0.177 RESID 296 (E): CA 56.290 56.290 56.072 0.218 RESID 296 (E): CB 29.830 29.830 29.836 -0.006 RESID 296 (E): H 7.480 7.480 7.788 -0.308 RESID 297 (G): N 106.840 106.840 108.417 -1.577 RESID 297 (G): C 173.990 173.990 174.304 -0.314 RESID 297 (G): CA 45.090 45.090 45.419 -0.329 RESID 297 (G): H 7.830 7.830 7.933 -0.103 RESID 298 (N): N 119.860 119.860 118.831 1.029 RESID 298 (N): HA 4.890 4.890 4.842 0.048 RESID 298 (N): C 174.460 174.460 175.328 -0.868 RESID 298 (N): CA 51.670 51.670 51.444 0.226 RESID 298 (N): CB 36.830 36.830 38.380 -1.550 RESID 298 (N): H 8.190 8.190 8.005 0.185 RESID 299 (L): N 120.360 120.360 125.572 -5.212 RESID 299 (L): HA 4.120 4.120 4.424 -0.304 RESID 299 (L): C 176.110 176.110 177.085 -0.975 RESID 299 (L): CA 55.140 55.140 55.413 -0.273 RESID 299 (L): CB 41.060 41.060 41.401 -0.341 RESID 299 (L): H 7.960 7.960 8.615 -0.655 RESID 300 (E): N 115.540 115.540 119.313 -3.773 RESID 300 (E): HA 4.220 4.220 4.311 -0.091 RESID 300 (E): C 176.020 176.020 176.453 -0.433 RESID 300 (E): CA 55.320 55.320 56.160 -0.840 RESID 300 (E): CB 29.410 29.410 29.541 -0.131 RESID 300 (E): H 7.820 7.820 8.286 -0.466 RESID 301 (A): N 123.500 123.500 123.220 0.280 RESID 301 (A): HA 3.960 3.960 4.173 -0.213 RESID 301 (A): C 175.350 175.350 177.192 -1.842 RESID 301 (A): CA 52.540 52.540 52.246 0.294 RESID 301 (A): CB 18.860 18.860 19.536 -0.676 RESID 301 (A): H 6.790 6.790 7.628 -0.838 RESID 302 (E): N 120.330 120.330 120.397 -0.067 RESID 302 (E): HA 4.150 4.150 4.380 -0.230 RESID 302 (E): C 176.420 176.420 175.888 0.532 RESID 302 (E): CA 55.560 55.560 55.422 0.138 RESID 302 (E): CB 30.330 30.330 30.942 -0.612 RESID 302 (E): H 7.930 7.930 8.256 -0.326 RESID 303 (V): N 128.340 128.340 121.353 6.987 RESID 303 (V): HA 4.270 4.270 4.336 -0.066 RESID 303 (V): CA 60.370 60.370 59.083 1.287 RESID 303 (V): CB 32.210 32.210 31.983 0.227 RESID 303 (V): H 8.800 8.800 8.577 0.223 RESID 304 (P): HA 4.480 4.480 4.541 -0.061 RESID 304 (P): CA 62.680 62.680 62.388 0.292 RESID 304 (P): CB 32.190 32.190 32.822 -0.632 RESID 305 (H): N 103.700 103.700 113.499 -9.799 RESID 305 (H): HA 4.240 4.240 4.222 0.018 RESID 305 (H): C 174.430 174.430 176.934 -2.504 RESID 305 (H): CA 58.230 58.230 57.550 0.680 RESID 305 (H): CB 27.640 27.640 27.367 0.272 RESID 305 (H): H 7.740 7.740 8.401 -0.661 RESID 306 (Q): N 114.530 114.530 118.319 -3.789 RESID 306 (Q): HA 4.070 4.070 4.009 0.061 RESID 306 (Q): CA 58.460 58.460 58.406 0.054 RESID 306 (Q): CB 30.590 30.590 28.673 1.917 RESID 306 (Q): H 8.000 8.000 8.521 -0.521 RESID 307 (N): N 113.090 113.090 115.078 -1.988 RESID 307 (N): HA 4.690 4.690 4.796 -0.106 RESID 307 (N): C 175.530 175.530 174.952 0.578 RESID 307 (N): CA 52.730 52.730 53.117 -0.387 RESID 307 (N): CB 37.630 37.630 38.085 -0.455 RESID 307 (N): H 8.330 8.330 8.278 0.052 RESID 308 (R): N 119.530 119.530 120.813 -1.283 RESID 308 (R): HA 4.540 4.540 4.356 0.184 RESID 308 (R): CA 56.810 56.810 56.581 0.229 RESID 308 (R): CB 33.160 33.160 31.103 2.057 RESID 308 (R): H 7.140 7.140 7.690 -0.550 RESID 309 (A): HA 4.560 4.560 4.320 0.240 RESID 309 (A): C 176.610 176.610 176.992 -0.382 RESID 309 (A): CA 51.270 51.270 52.576 -1.306 RESID 309 (A): CB 18.860 18.860 19.238 -0.378 RESID 310 (D): N 117.610 117.610 118.982 -1.372 RESID 310 (D): HA 4.700 4.700 4.648 0.052 RESID 310 (D): C 176.680 176.680 177.040 -0.360 RESID 310 (D): CA 52.190 52.190 52.871 -0.681 RESID 310 (D): CB 41.620 41.620 40.691 0.929 RESID 310 (D): H 7.420 7.420 7.717 -0.297 RESID 311 (E): N 119.000 119.000 117.454 1.546 RESID 311 (E): HA 4.120 4.120 4.056 0.064 RESID 311 (E): C 177.840 177.840 178.607 -0.767 RESID 311 (E): H 9.640 9.640 8.722 0.918 RESID 312 (I): N 119.390 119.390 119.773 -0.383 RESID 312 (I): HA 3.570 3.570 3.736 -0.166 RESID 312 (I): C 177.330 177.330 177.815 -0.485 RESID 312 (I): CA 63.630 63.630 64.445 -0.815 RESID 312 (I): CB 35.890 35.890 37.540 -1.650 RESID 312 (I): H 7.400 7.400 7.432 -0.032 RESID 313 (G): N 107.930 107.930 108.571 -0.641 RESID 313 (G): C 176.100 176.100 175.911 0.189 RESID 313 (G): CA 47.020 47.020 47.293 -0.273 RESID 313 (G): H 7.480 7.480 7.931 -0.451 RESID 314 (I): N 121.610 121.610 122.561 -0.951 RESID 314 (I): HA 3.630 3.630 3.679 -0.049 RESID 314 (I): C 187.930 187.930 177.607 10.323 RESID 314 (I): CA 65.020 65.020 65.042 -0.022 RESID 314 (I): CB 37.570 37.570 37.974 -0.404 RESID 314 (I): H 7.570 7.570 7.580 -0.010 RESID 315 (L): N 121.650 121.650 120.868 0.782 RESID 315 (L): HA 4.170 4.170 3.964 0.206 RESID 315 (L): C 178.460 178.460 178.345 0.115 RESID 315 (L): CA 57.790 57.790 57.963 -0.173 RESID 315 (L): CB 41.540 41.540 41.506 0.034 RESID 315 (L): H 7.580 7.580 7.871 -0.291 RESID 316 (A): N 122.590 122.590 121.159 1.431 RESID 316 (A): HA 3.810 3.810 3.893 -0.083 RESID 316 (A): C 179.600 179.600 179.607 -0.007 RESID 316 (A): CA 55.880 55.880 55.316 0.564 RESID 316 (A): CB 19.650 19.650 18.181 1.469 RESID 316 (A): H 8.790 8.790 8.090 0.700 RESID 317 (K): N 116.630 116.630 118.786 -2.156 RESID 317 (K): HA 3.930 3.930 3.915 0.015 RESID 317 (K): C 179.780 179.780 179.121 0.659 RESID 317 (K): CA 60.540 60.540 59.577 0.963 RESID 317 (K): CB 32.670 32.670 32.183 0.487 RESID 317 (K): H 8.500 8.500 8.022 0.478 RESID 318 (S): N 118.440 118.440 116.257 2.183 RESID 318 (S): HA 4.400 4.400 4.167 0.233 RESID 318 (S): C 176.730 176.730 176.652 0.078 RESID 318 (S): CA 62.450 62.450 62.134 0.316 RESID 318 (S): CB 62.980 62.980 63.051 -0.071 RESID 318 (S): H 8.070 8.070 7.737 0.333 RESID 319 (I): N 125.300 125.300 121.793 3.507 RESID 319 (I): HA 3.570 3.570 3.545 0.025 RESID 319 (I): C 177.190 177.190 177.517 -0.327 RESID 319 (I): CA 65.220 65.220 65.224 -0.004 RESID 319 (I): CB 37.120 37.120 37.663 -0.543 RESID 319 (I): H 8.250 8.250 7.592 0.658 RESID 320 (E): N 122.800 122.800 120.227 2.573 RESID 320 (E): HA 4.570 4.570 3.897 0.673 RESID 320 (E): C 177.880 177.880 178.679 -0.799 RESID 320 (E): CA 58.270 58.270 59.309 -1.039 RESID 320 (E): CB 27.940 27.940 29.139 -1.199 RESID 320 (E): H 8.090 8.090 8.083 0.007 RESID 321 (R): N 119.530 119.530 119.374 0.156 RESID 321 (R): HA 3.960 3.960 4.024 -0.064 RESID 321 (R): C 178.090 178.090 178.960 -0.870 RESID 321 (R): CA 60.230 60.230 59.275 0.955 RESID 321 (R): CB 30.060 30.060 30.089 -0.029 RESID 321 (R): H 7.980 7.980 7.845 0.135 RESID 322 (L): N 121.220 121.220 121.270 -0.050 RESID 322 (L): HA 4.220 4.220 4.073 0.147 RESID 322 (L): C 177.870 177.870 178.481 -0.611 RESID 322 (L): CA 58.130 58.130 57.801 0.329 RESID 322 (L): CB 40.970 40.970 41.821 -0.851 RESID 322 (L): H 7.910 7.910 7.946 -0.036 RESID 323 (R): N 122.150 122.150 118.698 3.452 RESID 323 (R): HA 3.650 3.650 3.845 -0.195 RESID 323 (R): C 177.910 177.910 178.465 -0.555 RESID 323 (R): CA 60.830 60.830 59.949 0.881 RESID 323 (R): CB 30.530 30.530 30.151 0.379 RESID 323 (R): H 9.060 9.060 7.997 1.063 RESID 324 (R): N 115.770 115.770 118.672 -2.902 RESID 324 (R): HA 3.890 3.890 3.970 -0.080 RESID 324 (R): C 179.520 179.520 178.265 1.255 RESID 324 (R): CA 60.070 60.070 59.852 0.218 RESID 324 (R): CB 30.240 30.240 30.280 -0.040 RESID 324 (R): H 8.420 8.420 8.199 0.221 RESID 325 (S): N 117.170 117.170 116.029 1.141 RESID 325 (S): HA 4.370 4.370 4.190 0.180 RESID 325 (S): C 176.900 176.900 176.804 0.096 RESID 325 (S): CA 61.770 61.770 61.917 -0.147 RESID 325 (S): CB 63.050 63.050 62.796 0.254 RESID 325 (S): H 8.070 8.070 8.033 0.037 RESID 326 (L): N 122.110 122.110 123.153 -1.043 RESID 326 (L): HA 4.170 4.170 3.953 0.217 RESID 326 (L): C 180.130 180.130 178.726 1.404 RESID 326 (L): CA 57.810 57.810 57.956 -0.146 RESID 326 (L): CB 41.810 41.810 41.655 0.155 RESID 326 (L): H 8.830 8.830 7.802 1.028 RESID 327 (K): N 121.730 121.730 119.038 2.692 RESID 327 (K): HA 4.000 4.000 3.795 0.205 RESID 327 (K): C 177.690 177.690 178.672 -0.982 RESID 327 (K): CA 59.350 59.350 59.916 -0.566 RESID 327 (K): CB 32.020 32.020 32.245 -0.225 RESID 327 (K): H 8.430 8.430 7.771 0.659 RESID 328 (Q): N 119.590 119.590 119.433 0.157 RESID 328 (Q): HA 4.080 4.080 4.042 0.038 RESID 328 (Q): C 177.960 177.960 178.409 -0.449 RESID 328 (Q): CA 58.810 58.810 58.848 -0.038 RESID 328 (Q): CB 28.350 28.350 28.696 -0.346 RESID 328 (Q): H 7.960 7.960 7.896 0.064 RESID 329 (L): N 119.180 119.180 120.630 -1.450 RESID 329 (L): HA 4.150 4.150 4.016 0.134 RESID 329 (L): C 179.580 179.580 178.297 1.283 RESID 329 (L): CA 58.080 58.080 57.727 0.353 RESID 329 (L): CB 42.230 42.230 41.539 0.691 RESID 329 (L): H 8.100 8.100 7.957 0.143 RESID 330 (A): N 122.110 122.110 121.756 0.354 RESID 330 (A): HA 4.120 4.120 3.927 0.193 RESID 330 (A): C 180.530 180.530 179.530 1.000 RESID 330 (A): CA 55.170 55.170 55.497 -0.327 RESID 330 (A): CB 17.850 17.850 17.978 -0.128 RESID 330 (A): H 7.850 7.850 7.949 -0.099 RESID 331 (D): N 121.540 121.540 118.909 2.631 RESID 331 (D): HA 4.500 4.500 4.346 0.154 RESID 331 (D): C 179.080 179.080 178.457 0.623 RESID 331 (D): CA 57.480 57.480 57.440 0.040 RESID 331 (D): CB 40.040 40.040 40.277 -0.237 RESID 331 (D): H 8.460 8.460 7.896 0.564 RESID 332 (D): N 121.800 121.800 120.560 1.240 RESID 332 (D): HA 4.440 4.440 4.380 0.060 RESID 332 (D): C 179.100 179.100 178.238 0.862 RESID 332 (D): CA 57.550 57.550 57.321 0.229 RESID 332 (D): CB 40.210 40.210 41.254 -1.044 RESID 332 (D): H 8.760 8.760 8.021 0.739 RESID 333 (R): N 121.330 121.330 119.398 1.932 RESID 333 (R): HA 4.080 4.080 4.045 0.035 RESID 333 (R): C 178.180 178.180 178.628 -0.448 RESID 333 (R): CA 60.140 60.140 59.617 0.523 RESID 333 (R): CB 30.180 30.180 30.340 -0.160 RESID 333 (R): H 8.230 8.230 8.036 0.194 RESID 334 (T): N 116.080 116.080 116.608 -0.528 RESID 334 (T): HA 3.950 3.950 4.029 -0.079 RESID 334 (T): C 176.690 176.690 176.578 0.112 RESID 334 (T): CA 66.830 66.830 66.810 0.020 RESID 334 (T): CB 68.670 68.670 68.678 -0.008 RESID 334 (T): H 8.070 8.070 7.865 0.205 RESID 335 (L): N 122.820 122.820 121.722 1.098 RESID 335 (L): HA 4.140 4.140 4.006 0.134 RESID 335 (L): C 180.040 180.040 178.808 1.232 RESID 335 (L): CA 57.860 57.860 57.776 0.083 RESID 335 (L): CB 41.890 41.890 41.591 0.299 RESID 335 (L): H 7.780 7.780 7.783 -0.003 RESID 336 (L): N 122.200 122.200 120.290 1.910 RESID 336 (L): HA 4.110 4.110 3.991 0.119 RESID 336 (L): C 179.360 179.360 178.619 0.741 RESID 336 (L): CA 58.030 58.030 57.969 0.061 RESID 336 (L): CB 42.040 42.040 41.835 0.205 RESID 336 (L): H 8.200 8.200 7.959 0.241 RESID 337 (M): N 117.140 117.140 118.054 -0.914 RESID 337 (M): HA 4.160 4.160 4.078 0.082 RESID 337 (M): C 177.000 177.000 178.423 -1.423 RESID 337 (M): CA 58.020 58.020 59.636 -1.616 RESID 337 (M): CB 31.960 31.960 32.369 -0.409 RESID 337 (M): H 8.340 8.340 7.964 0.376 RESID 338 (A): N 122.850 122.850 121.349 1.501 RESID 338 (A): HA 4.130 4.130 4.110 0.020 RESID 338 (A): C 180.420 180.420 179.534 0.886 RESID 338 (A): CA 55.050 55.050 55.139 -0.089 RESID 338 (A): CB 18.030 18.030 18.095 -0.065 RESID 338 (A): H 8.030 8.030 7.908 0.122 RESID 339 (G): N 107.140 107.140 107.110 0.030 RESID 339 (G): C 175.240 175.240 176.235 -0.995 RESID 339 (G): CA 47.190 47.190 47.103 0.087 RESID 339 (G): H 8.010 8.010 7.887 0.123 RESID 340 (V): N 121.560 121.560 122.625 -1.065 RESID 340 (V): HA 3.810 3.810 3.680 0.130 RESID 340 (V): C 176.960 176.960 178.326 -1.366 RESID 340 (V): CA 65.770 65.770 66.114 -0.344 RESID 340 (V): CB 31.920 31.920 31.623 0.297 RESID 340 (V): H 8.070 8.070 8.067 0.003 RESID 341 (S): N 112.890 112.890 115.032 -2.142 RESID 341 (S): HA 3.980 3.980 4.131 -0.151 RESID 341 (S): C 175.860 175.860 176.516 -0.656 RESID 341 (S): CA 61.430 61.430 62.310 -0.880 RESID 341 (S): CB 63.090 63.090 62.868 0.222 RESID 341 (S): H 7.840 7.840 8.219 -0.379 RESID 342 (H): N 119.110 119.110 121.225 -2.115 RESID 342 (H): HA 3.930 3.930 4.254 -0.324 RESID 342 (H): C 177.780 177.780 177.054 0.726 RESID 342 (H): CA 59.360 59.360 59.965 -0.605 RESID 342 (H): CB 29.980 29.980 30.207 -0.227 RESID 342 (H): H 7.700 7.700 7.844 -0.144 RESID 343 (D): N 120.910 120.910 119.193 1.717 RESID 343 (D): HA 4.460 4.460 4.432 0.028 RESID 343 (D): C 178.470 178.470 179.089 -0.619 RESID 343 (D): CA 57.280 57.280 57.187 0.093 RESID 343 (D): CB 39.910 39.910 40.562 -0.652 RESID 343 (D): H 8.740 8.740 8.043 0.697 RESID 344 (L): N 118.330 118.330 119.710 -1.380 RESID 344 (L): HA 4.210 4.210 4.125 0.085 RESID 344 (L): C 177.010 177.010 178.286 -1.276 RESID 344 (L): CA 56.900 56.900 56.809 0.091 RESID 344 (L): CB 43.220 43.220 41.775 1.445 RESID 344 (L): H 8.280 8.280 7.930 0.350 RESID 345 (R): N 114.530 114.530 119.237 -4.707 RESID 345 (R): HA 3.940 3.940 3.984 -0.044 RESID 345 (R): C 178.840 178.840 177.794 1.046 RESID 345 (R): CA 59.550 59.550 59.134 0.416 RESID 345 (R): CB 30.240 30.240 29.450 0.790 RESID 345 (R): H 7.470 7.470 7.804 -0.334 RESID 346 (T): N 115.740 115.740 115.916 -0.176 RESID 346 (T): HA 4.380 4.380 4.098 0.282 RESID 346 (T): CA 66.650 66.650 68.761 -2.111 RESID 346 (T): CB 69.090 69.090 66.741 2.349 RESID 346 (T): H 7.590 7.590 7.545 0.045 RESID 347 (P): HA 3.960 3.960 4.236 -0.276 RESID 347 (P): CA 59.580 59.580 65.879 -6.299 RESID 347 (P): CB 31.380 31.380 31.265 0.115 RESID 348 (L): N 114.940 114.940 118.574 -3.634 RESID 348 (L): HA 3.950 3.950 3.919 0.031 RESID 348 (L): C 179.120 179.120 179.278 -0.158 RESID 348 (L): CA 58.450 58.450 58.132 0.318 RESID 348 (L): CB 41.360 41.360 41.537 -0.177 RESID 348 (L): H 6.890 6.890 7.509 -0.619 RESID 349 (T): N 116.280 116.280 115.040 1.240 RESID 349 (T): HA 3.930 3.930 3.931 -0.001 RESID 349 (T): C 176.100 176.100 176.725 -0.625 RESID 349 (T): CA 66.760 66.760 66.887 -0.127 RESID 349 (T): CB 68.770 68.770 68.273 0.497 RESID 349 (T): H 8.150 8.150 7.898 0.252 RESID 350 (R): N 121.320 121.320 121.601 -0.281 RESID 350 (R): C 180.130 180.130 178.703 1.427 RESID 350 (R): CA 61.030 61.030 59.787 1.243 RESID 350 (R): CB 30.930 30.930 30.111 0.819 RESID 350 (R): H 7.550 7.550 7.749 -0.199 RESID 351 (I): N 122.390 122.390 119.491 2.899 RESID 351 (I): HA 3.720 3.720 3.641 0.079 RESID 351 (I): C 177.070 177.070 177.720 -0.650 RESID 351 (I): CA 65.960 65.960 65.203 0.757 RESID 351 (I): CB 37.600 37.600 37.484 0.116 RESID 351 (I): H 8.090 8.090 7.915 0.175 RESID 352 (R): N 120.450 120.450 120.984 -0.534 RESID 352 (R): CA 59.340 59.340 59.727 -0.387 RESID 352 (R): H 7.760 7.760 7.582 0.178 RESID 354 (A): HA 4.140 4.140 4.046 0.094 RESID 354 (A): C 180.620 180.620 179.740 0.880 RESID 354 (A): CA 55.150 55.150 54.724 0.426 RESID 354 (A): CB 17.860 17.860 18.850 -0.990 RESID 355 (T): N 107.520 107.520 113.339 -5.819 RESID 355 (T): HA 4.040 4.040 3.936 0.104 RESID 355 (T): C 177.250 177.250 177.139 0.111 RESID 355 (T): CA 65.160 65.160 65.564 -0.404 RESID 355 (T): CB 68.960 68.960 68.649 0.311 RESID 355 (T): H 7.970 7.970 7.939 0.031 RESID 356 (E): N 120.490 120.490 121.315 -0.825 RESID 356 (E): HA 4.090 4.090 4.079 0.011 RESID 356 (E): C 177.280 177.280 178.026 -0.746 RESID 356 (E): CA 58.020 58.020 58.612 -0.592 RESID 356 (E): CB 36.360 36.360 29.345 7.015 RESID 356 (E): H 7.390 7.390 7.786 -0.396 RESID 357 (M): N 115.660 115.660 116.081 -0.421 RESID 357 (M): CA 55.030 55.030 55.285 -0.255 RESID 357 (M): CB 32.660 32.660 33.463 -0.803 RESID 357 (M): H 7.500 7.500 7.517 -0.017 RESID 358 (M): N 119.470 119.470 118.807 0.663 RESID 358 (M): HA 3.970 3.970 4.417 -0.447 RESID 358 (M): CA 57.260 57.260 55.602 1.658 RESID 358 (M): CB 33.940 33.940 33.320 0.620 RESID 358 (M): H 7.010 7.010 7.408 -0.398 RESID 362 (D): N 118.710 118.710 117.614 1.096 RESID 362 (D): HA 5.100 5.100 4.415 0.685 RESID 362 (D): C 176.740 176.740 176.641 0.099 RESID 362 (D): CA 53.680 53.680 52.697 0.983 RESID 362 (D): CB 40.930 40.930 40.869 0.061 RESID 362 (D): H 7.620 7.620 7.362 0.258 RESID 363 (G): N 110.380 110.380 108.887 1.493 RESID 363 (G): CA 47.880 47.880 47.578 0.302 RESID 363 (G): H 7.930 7.930 8.099 -0.169 RESID 364 (Y): HA 4.690 4.690 4.634 0.056 RESID 364 (Y): C 177.610 177.610 177.580 0.030 RESID 364 (Y): CA 58.360 58.360 58.432 -0.072 RESID 364 (Y): CB 41.800 41.800 36.809 4.991 RESID 365 (L): N 123.910 123.910 121.338 2.572 RESID 365 (L): HA 3.920 3.920 3.947 -0.027 RESID 365 (L): C 178.180 178.180 178.921 -0.741 RESID 365 (L): CA 56.730 56.730 57.212 -0.482 RESID 365 (L): CB 41.930 41.930 41.484 0.446 RESID 365 (L): H 7.090 7.090 7.175 -0.085 RESID 366 (A): N 122.990 122.990 121.751 1.239 RESID 366 (A): HA 3.840 3.840 3.945 -0.105 RESID 366 (A): C 179.610 179.610 179.724 -0.114 RESID 366 (A): CA 55.240 55.240 54.950 0.290 RESID 366 (A): CB 18.420 18.420 18.234 0.186 RESID 366 (A): H 7.880 7.880 7.579 0.301 RESID 367 (E): N 116.920 116.920 118.980 -2.060 RESID 367 (E): HA 4.010 4.010 4.014 -0.004 RESID 367 (E): CA 59.420 59.420 59.279 0.141 RESID 367 (E): CB 29.620 29.620 29.633 -0.013 RESID 367 (E): H 8.110 8.110 8.204 -0.094 RESID 368 (S): N 115.550 115.550 116.304 -0.754 RESID 368 (S): HA 4.010 4.010 4.203 -0.193 RESID 368 (S): C 176.360 176.360 176.686 -0.326 RESID 368 (S): CA 61.780 61.780 62.322 -0.542 RESID 368 (S): CB 63.080 63.080 62.974 0.106 RESID 368 (S): H 7.530 7.530 7.874 -0.344 RESID 369 (I): N 121.690 121.690 122.682 -0.992 RESID 369 (I): HA 3.820 3.820 3.914 -0.094 RESID 369 (I): CA 65.470 65.470 65.000 0.470 RESID 369 (I): CB 38.110 38.110 37.641 0.469 RESID 369 (I): H 8.380 8.380 7.842 0.538 RESID 370 (N): N 117.610 117.610 118.348 -0.738 RESID 370 (N): HA 4.320 4.320 4.332 -0.012 RESID 370 (N): CA 57.520 57.520 57.143 0.377 RESID 370 (N): CB 38.570 38.570 38.249 0.321 RESID 370 (N): H 8.240 8.240 8.118 0.122 RESID 371 (K): N 121.310 121.310 120.641 0.669 RESID 371 (K): H 7.930 7.930 7.864 0.066 RESID 372 (D): C 179.300 179.300 178.875 0.425 RESID 373 (I): N 122.910 122.910 120.276 2.634 RESID 373 (I): HA 3.630 3.630 3.613 0.017 RESID 373 (I): C 178.330 178.330 177.903 0.427 RESID 373 (I): CA 65.050 65.050 65.347 -0.297 RESID 373 (I): CB 37.010 37.010 37.756 -0.746 RESID 373 (I): H 8.690 8.690 7.907 0.783 RESID 374 (E): N 120.310 120.310 119.750 0.560 RESID 374 (E): HA 4.120 4.120 3.948 0.172 RESID 374 (E): C 179.740 179.740 179.368 0.372 RESID 374 (E): CA 59.570 59.570 59.785 -0.215 RESID 374 (E): CB 28.910 28.910 29.263 -0.353 RESID 374 (E): H 8.030 8.030 7.878 0.152 RESID 375 (E): N 121.960 121.960 119.282 2.678 RESID 375 (E): HA 4.140 4.140 4.091 0.049 RESID 375 (E): C 178.810 178.810 178.790 0.020 RESID 375 (E): CA 59.830 59.830 59.157 0.673 RESID 375 (E): CB 29.220 29.220 29.158 0.062 RESID 375 (E): H 8.050 8.050 8.036 0.014 RESID 376 (C): N 117.240 117.240 119.204 -1.964 RESID 376 (C): HA 3.980 3.980 4.110 -0.130 RESID 376 (C): CA 64.720 64.720 62.755 1.965 RESID 376 (C): CB 27.120 27.120 26.989 0.131 RESID 376 (C): H 8.140 8.140 8.039 0.101 RESID 377 (N): N 117.140 117.140 118.777 -1.637 RESID 377 (N): HA 4.200 4.200 4.450 -0.250 RESID 377 (N): C 179.750 179.750 177.521 2.229 RESID 377 (N): CA 56.570 56.570 56.150 0.420 RESID 377 (N): CB 38.420 38.420 38.398 0.022 RESID 377 (N): H 8.450 8.450 8.082 0.368 RESID 378 (A): N 122.800 122.800 123.060 -0.260 RESID 378 (A): HA 4.130 4.130 4.098 0.032 RESID 378 (A): C 180.510 180.510 179.856 0.654 RESID 378 (A): CA 55.120 55.120 55.085 0.035 RESID 378 (A): CB 17.960 17.960 18.345 -0.385 RESID 378 (A): H 8.050 8.050 7.802 0.248 RESID 379 (I): N 120.320 120.320 119.265 1.055 RESID 379 (I): HA 3.810 3.810 3.669 0.141 RESID 379 (I): CA 64.560 64.560 65.738 -1.178 RESID 379 (I): CB 38.080 38.080 37.922 0.158 RESID 379 (I): H 7.990 7.990 7.671 0.319 RESID 381 (E): N 118.800 118.800 119.433 -0.633 RESID 381 (E): HA 3.970 3.970 3.995 -0.025 RESID 381 (E): C 178.440 178.440 178.811 -0.371 RESID 381 (E): CA 59.260 59.260 59.456 -0.196 RESID 381 (E): CB 29.570 29.570 29.253 0.317 RESID 381 (E): H 8.080 8.080 8.079 0.001 RESID 382 (Q): N 117.000 117.000 119.310 -2.310 RESID 382 (Q): HA 4.050 4.050 4.104 -0.054 RESID 382 (Q): C 177.550 177.550 178.418 -0.868 RESID 382 (Q): CA 58.090 58.090 58.978 -0.888 RESID 382 (Q): CB 31.560 31.560 28.723 2.837 RESID 382 (Q): H 7.690 7.690 8.017 -0.327 RESID 383 (F): N 118.670 118.670 120.822 -2.152 RESID 383 (F): HA 4.490 4.490 4.232 0.258 RESID 383 (F): C 176.570 176.570 177.519 -0.949 RESID 383 (F): CA 59.700 59.700 61.297 -1.597 RESID 383 (F): CB 39.310 39.310 39.074 0.236 RESID 383 (F): H 7.990 7.990 7.907 0.083 RESID 384 (I): N 117.450 117.450 119.562 -2.112 RESID 384 (I): HA 3.730 3.730 3.552 0.178 RESID 384 (I): C 177.450 177.450 177.997 -0.547 RESID 384 (I): CA 63.570 63.570 65.170 -1.600 RESID 384 (I): CB 37.630 37.630 37.699 -0.069 RESID 384 (I): H 7.900 7.900 7.871 0.029 RESID 385 (D): N 119.220 119.220 120.850 -1.630 RESID 385 (D): HA 4.450 4.450 4.374 0.076 RESID 385 (D): C 177.690 177.690 177.996 -0.306 RESID 385 (D): CA 56.370 56.370 56.994 -0.624 RESID 385 (D): CB 41.000 41.000 40.944 0.056 RESID 385 (D): H 7.730 7.730 7.931 -0.201 RESID 386 (Y): N 117.910 117.910 119.463 -1.553 RESID 386 (Y): HA 4.480 4.480 4.180 0.300 RESID 386 (Y): C 176.320 176.320 177.154 -0.834 RESID 386 (Y): CA 58.650 58.650 61.260 -2.610 RESID 386 (Y): CB 38.660 38.660 39.093 -0.432 RESID 386 (Y): H 7.730 7.730 7.907 -0.177 RESID 387 (L): N 120.380 120.380 116.809 3.571 RESID 387 (L): HA 4.210 4.210 4.094 0.116 RESID 387 (L): C 175.900 175.900 177.565 -1.665 RESID 387 (L): CA 55.240 55.240 56.104 -0.864 RESID 387 (L): CB 42.100 42.100 42.272 -0.172 RESID 387 (L): H 7.600 7.600 7.551 0.049 N HA C CA CB H RESID 283 (P): ----- -0.285 ----- 0.398 -0.313 ----- RESID 284 (I): -3.734 -0.145 ----- -0.366 -0.934 0.365 RESID 286 (E): ----- ----- 1.394 0.176 -0.177 ----- RESID 287 (L): 0.773 0.069 -0.865 0.117 -0.512 0.190 RESID 288 (S): 2.148 -0.192 -1.105 0.492 0.097 0.323 RESID 289 (N): -1.175 -0.208 -0.026 0.035 0.238 0.466 RESID 290 (T): 0.199 -0.088 -0.397 0.699 -0.604 0.113 RESID 291 (F): 1.035 -0.123 -0.635 0.878 0.157 0.491 RESID 292 (D): -0.667 -0.126 -0.418 -0.034 -0.122 0.141 RESID 293 (K): -1.364 -0.005 0.543 0.319 -0.061 -0.156 RESID 294 (I): 2.373 -0.151 0.716 -0.195 0.436 -0.201 RESID 295 (A): 1.036 -0.264 -0.067 -0.168 -0.496 0.681 RESID 296 (E): -0.494 -0.028 -0.177 0.218 -0.006 -0.308 RESID 297 (G): -1.577 ----- -0.314 -0.329 ----- -0.103 RESID 298 (N): 1.029 0.048 -0.868 0.226 -1.550 0.185 RESID 299 (L): -5.212 -0.304 -0.975 -0.273 -0.341 -0.655 RESID 300 (E): -3.773 -0.091 -0.433 -0.840 -0.131 -0.466 RESID 301 (A): 0.280 -0.213 -1.842 0.294 -0.676 -0.838 RESID 302 (E): -0.067 -0.230 0.532 0.138 -0.612 -0.326 RESID 303 (V): 6.987 -0.066 ----- 1.287 0.227 0.223 RESID 304 (P): ----- -0.061 ----- 0.292 -0.632 ----- RESID 305 (H): -9.799 0.018 -2.504 0.680 0.272 -0.661 RESID 306 (Q): -3.789 0.061 ----- 0.054 1.917 -0.521 RESID 307 (N): -1.988 -0.106 0.578 -0.387 -0.455 0.052 RESID 308 (R): -1.283 0.184 ----- 0.229 2.057 -0.550 RESID 309 (A): ----- 0.240 -0.382 -1.306 -0.378 ----- RESID 310 (D): -1.372 0.052 -0.360 -0.681 0.929 -0.297 RESID 311 (E): 1.546 0.064 -0.767 ----- ----- 0.918 RESID 312 (I): -0.383 -0.166 -0.485 -0.815 -1.650 -0.032 RESID 313 (G): -0.641 ----- 0.189 -0.273 ----- -0.451 RESID 314 (I): -0.951 -0.049 10.323 -0.022 -0.404 -0.010 RESID 315 (L): 0.782 0.206 0.115 -0.173 0.034 -0.291 RESID 316 (A): 1.431 -0.083 -0.007 0.564 1.469 0.700 RESID 317 (K): -2.156 0.015 0.659 0.963 0.487 0.478 RESID 318 (S): 2.183 0.233 0.078 0.316 -0.071 0.333 RESID 319 (I): 3.507 0.025 -0.327 -0.004 -0.543 0.658 RESID 320 (E): 2.573 0.673 -0.799 -1.039 -1.199 0.007 RESID 321 (R): 0.156 -0.064 -0.870 0.955 -0.029 0.135 RESID 322 (L): -0.050 0.147 -0.611 0.329 -0.851 -0.036 RESID 323 (R): 3.452 -0.195 -0.555 0.881 0.379 1.063 RESID 324 (R): -2.902 -0.080 1.255 0.218 -0.040 0.221 RESID 325 (S): 1.141 0.180 0.096 -0.147 0.254 0.037 RESID 326 (L): -1.043 0.217 1.404 -0.146 0.155 1.028 RESID 327 (K): 2.692 0.205 -0.982 -0.566 -0.225 0.659 RESID 328 (Q): 0.157 0.038 -0.449 -0.038 -0.346 0.064 RESID 329 (L): -1.450 0.134 1.283 0.353 0.691 0.143 RESID 330 (A): 0.354 0.193 1.000 -0.327 -0.128 -0.099 RESID 331 (D): 2.631 0.154 0.623 0.040 -0.237 0.564 RESID 332 (D): 1.240 0.060 0.862 0.229 -1.044 0.739 RESID 333 (R): 1.932 0.035 -0.448 0.523 -0.160 0.194 RESID 334 (T): -0.528 -0.079 0.112 0.020 -0.008 0.205 RESID 335 (L): 1.098 0.134 1.232 0.083 0.299 -0.003 RESID 336 (L): 1.910 0.119 0.741 0.061 0.205 0.241 RESID 337 (M): -0.914 0.082 -1.423 -1.616 -0.409 0.376 RESID 338 (A): 1.501 0.020 0.886 -0.089 -0.065 0.122 RESID 339 (G): 0.030 ----- -0.995 0.087 ----- 0.123 RESID 340 (V): -1.065 0.130 -1.366 -0.344 0.297 0.003 RESID 341 (S): -2.142 -0.151 -0.656 -0.880 0.222 -0.379 RESID 342 (H): -2.115 -0.324 0.726 -0.605 -0.227 -0.144 RESID 343 (D): 1.717 0.028 -0.619 0.093 -0.652 0.697 RESID 344 (L): -1.380 0.085 -1.276 0.091 1.445 0.350 RESID 345 (R): -4.707 -0.044 1.046 0.416 0.790 -0.334 RESID 346 (T): -0.176 0.282 ----- -2.111 2.349 0.045 RESID 347 (P): ----- -0.276 ----- -6.299 0.115 ----- RESID 348 (L): -3.634 0.031 -0.158 0.318 -0.177 -0.619 RESID 349 (T): 1.240 -0.001 -0.625 -0.127 0.497 0.252 RESID 350 (R): -0.281 ----- 1.427 1.243 0.819 -0.199 RESID 351 (I): 2.899 0.079 -0.650 0.757 0.116 0.175 RESID 352 (R): -0.534 ----- ----- -0.387 ----- 0.178 RESID 354 (A): ----- 0.094 0.880 0.426 -0.990 ----- RESID 355 (T): -5.819 0.104 0.111 -0.404 0.311 0.031 RESID 356 (E): -0.825 0.011 -0.746 -0.592 7.015 -0.396 RESID 357 (M): -0.421 ----- ----- -0.255 -0.803 -0.017 RESID 358 (M): 0.663 -0.447 ----- 1.658 0.620 -0.398 RESID 362 (D): 1.096 0.685 0.099 0.983 0.061 0.258 RESID 363 (G): 1.493 ----- ----- 0.302 ----- -0.169 RESID 364 (Y): ----- 0.056 0.030 -0.072 4.991 ----- RESID 365 (L): 2.572 -0.027 -0.741 -0.482 0.446 -0.085 RESID 366 (A): 1.239 -0.105 -0.114 0.290 0.186 0.301 RESID 367 (E): -2.060 -0.004 ----- 0.141 -0.013 -0.094 RESID 368 (S): -0.754 -0.193 -0.326 -0.542 0.106 -0.344 RESID 369 (I): -0.992 -0.094 ----- 0.470 0.469 0.538 RESID 370 (N): -0.738 -0.012 ----- 0.377 0.321 0.122 RESID 371 (K): 0.669 ----- ----- ----- ----- 0.066 RESID 372 (D): ----- ----- 0.425 ----- ----- ----- RESID 373 (I): 2.634 0.017 0.427 -0.297 -0.746 0.783 RESID 374 (E): 0.560 0.172 0.372 -0.215 -0.353 0.152 RESID 375 (E): 2.678 0.049 0.020 0.673 0.062 0.014 RESID 376 (C): -1.964 -0.130 ----- 1.965 0.131 0.101 RESID 377 (N): -1.637 -0.250 2.229 0.420 0.022 0.368 RESID 378 (A): -0.260 0.032 0.654 0.035 -0.385 0.248 RESID 379 (I): 1.055 0.141 ----- -1.178 0.158 0.319 RESID 381 (E): -0.633 -0.025 -0.371 -0.196 0.317 0.001 RESID 382 (Q): -2.310 -0.054 -0.868 -0.888 2.837 -0.327 RESID 383 (F): -2.152 0.258 -0.949 -1.597 0.236 0.083 RESID 384 (I): -2.112 0.178 -0.547 -1.600 -0.069 0.029 RESID 385 (D): -1.630 0.076 -0.306 -0.624 0.056 -0.201 RESID 386 (Y): -1.553 0.300 -0.834 -2.610 -0.432 -0.177 RESID 387 (L): 3.571 0.116 -1.665 -0.864 -0.172 0.049 DATA CS_STAT_INFO N RMS: 2.342 ppm Count: 91 Average Difference: 0.208 +/- 2.346 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 98 Average Difference: -0.044 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.427 ppm Count: 81 Average Difference: -0.002 +/- 1.436 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 97 Average Difference: 0.130 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 92 Average Difference: -0.176 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 91 Average Difference: -0.083 +/- 0.383 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.035 0.335 RESID 281 (T): CA 62.690 62.690 65.085 -2.394 RESID 281 (T): CB 69.730 69.730 68.852 0.878 RESID 283 (P): HA 4.170 4.170 4.411 -0.241 RESID 283 (P): CA 66.080 66.080 65.663 0.417 RESID 283 (P): CB 30.910 30.910 31.179 -0.269 RESID 284 (I): N 115.300 115.300 118.975 -3.675 RESID 284 (I): HA 3.570 3.570 3.718 -0.148 RESID 284 (I): CA 64.830 64.830 65.147 -0.317 RESID 284 (I): CB 36.880 36.880 37.810 -0.930 RESID 284 (I): H 7.600 7.600 7.257 0.343 RESID 286 (E): C 180.810 180.810 179.424 1.386 RESID 286 (E): CA 59.930 59.930 59.748 0.182 RESID 286 (E): CB 29.550 29.550 29.739 -0.189 RESID 287 (L): N 120.740 120.740 120.024 0.716 RESID 287 (L): HA 4.110 4.110 4.050 0.060 RESID 287 (L): C 178.410 178.410 179.287 -0.877 RESID 287 (L): CA 58.100 58.100 57.950 0.150 RESID 287 (L): CB 41.370 41.370 41.906 -0.536 RESID 287 (L): H 8.520 8.520 8.318 0.202 RESID 288 (S): N 118.110 118.110 116.085 2.025 RESID 288 (S): HA 4.100 4.100 4.275 -0.175 RESID 288 (S): C 175.880 175.880 176.925 -1.045 RESID 288 (S): CA 62.700 62.700 62.031 0.669 RESID 288 (S): CB 62.860 62.860 62.861 -0.001 RESID 288 (S): H 8.510 8.510 8.204 0.306 RESID 289 (N): N 119.190 119.190 120.201 -1.011 RESID 289 (N): HA 4.550 4.550 4.777 -0.227 RESID 289 (N): C 177.970 177.970 177.874 0.096 RESID 289 (N): CA 56.080 56.080 56.003 0.077 RESID 289 (N): CB 38.410 38.410 38.232 0.178 RESID 289 (N): H 8.430 8.430 7.990 0.440 RESID 290 (T): N 118.080 118.080 118.184 -0.104 RESID 290 (T): HA 3.890 3.890 4.007 -0.117 RESID 290 (T): C 175.800 175.800 176.242 -0.442 RESID 290 (T): CA 67.860 67.860 67.267 0.593 RESID 290 (T): CB 68.140 68.140 68.595 -0.455 RESID 290 (T): H 7.920 7.920 7.862 0.058 RESID 291 (F): N 122.120 122.120 120.823 1.297 RESID 291 (F): HA 4.010 4.010 4.141 -0.131 RESID 291 (F): C 176.820 176.820 177.367 -0.547 RESID 291 (F): CA 62.940 62.940 62.143 0.797 RESID 291 (F): CB 38.690 38.690 38.553 0.137 RESID 291 (F): H 8.660 8.660 8.130 0.530 RESID 292 (D): N 118.920 118.920 119.567 -0.647 RESID 292 (D): HA 4.290 4.290 4.414 -0.124 RESID 292 (D): C 178.560 178.560 178.978 -0.418 RESID 292 (D): CA 57.720 57.720 57.738 -0.018 RESID 292 (D): CB 40.090 40.090 40.195 -0.105 RESID 292 (D): H 8.240 8.240 8.095 0.145 RESID 293 (K): N 118.360 118.360 119.760 -1.400 RESID 293 (K): HA 4.080 4.080 4.094 -0.014 RESID 293 (K): C 179.610 179.610 179.074 0.536 RESID 293 (K): CA 59.330 59.330 58.828 0.502 RESID 293 (K): CB 32.270 32.270 32.264 0.006 RESID 293 (K): H 7.510 7.510 7.672 -0.162 RESID 294 (I): N 122.110 122.110 119.634 2.476 RESID 294 (I): HA 3.610 3.610 3.742 -0.132 RESID 294 (I): C 179.460 179.460 178.657 0.803 RESID 294 (I): CA 65.020 65.020 65.275 -0.255 RESID 294 (I): CB 38.150 38.150 37.680 0.470 RESID 294 (I): H 7.830 7.830 8.036 -0.206 RESID 295 (A): N 123.760 123.760 122.688 1.072 RESID 295 (A): HA 3.850 3.850 4.116 -0.266 RESID 295 (A): C 178.980 178.980 179.005 -0.025 RESID 295 (A): CA 54.770 54.770 54.916 -0.146 RESID 295 (A): CB 17.810 17.810 18.335 -0.525 RESID 295 (A): H 8.850 8.850 8.163 0.687 RESID 296 (E): N 115.640 115.640 116.201 -0.561 RESID 296 (E): HA 4.260 4.260 4.317 -0.057 RESID 296 (E): C 176.660 176.660 176.787 -0.127 RESID 296 (E): CA 56.290 56.290 55.904 0.386 RESID 296 (E): CB 29.830 29.830 29.781 0.049 RESID 296 (E): H 7.480 7.480 7.757 -0.277 RESID 297 (G): N 106.840 106.840 108.511 -1.671 RESID 297 (G): C 173.990 173.990 174.419 -0.429 RESID 297 (G): CA 45.090 45.090 45.496 -0.406 RESID 297 (G): H 7.830 7.830 7.935 -0.105 RESID 298 (N): N 119.860 119.860 118.750 1.110 RESID 298 (N): HA 4.890 4.890 4.885 0.005 RESID 298 (N): C 174.460 174.460 175.623 -1.163 RESID 298 (N): CA 51.670 51.670 51.240 0.430 RESID 298 (N): CB 36.830 36.830 38.285 -1.455 RESID 298 (N): H 8.190 8.190 8.031 0.159 RESID 299 (L): N 120.360 120.360 125.947 -5.587 RESID 299 (L): HA 4.120 4.120 4.332 -0.212 RESID 299 (L): C 176.110 176.110 176.900 -0.790 RESID 299 (L): CA 55.140 55.140 55.461 -0.321 RESID 299 (L): CB 41.060 41.060 41.419 -0.359 RESID 299 (L): H 7.960 7.960 8.471 -0.511 RESID 300 (E): N 115.540 115.540 119.759 -4.219 RESID 300 (E): HA 4.220 4.220 4.217 0.003 RESID 300 (E): C 176.020 176.020 176.439 -0.419 RESID 300 (E): CA 55.320 55.320 56.650 -1.329 RESID 300 (E): CB 29.410 29.410 30.117 -0.707 RESID 300 (E): H 7.820 7.820 8.264 -0.444 RESID 301 (A): N 123.500 123.500 123.580 -0.080 RESID 301 (A): HA 3.960 3.960 4.235 -0.275 RESID 301 (A): C 175.350 175.350 176.741 -1.391 RESID 301 (A): CA 52.540 52.540 52.299 0.241 RESID 301 (A): CB 18.860 18.860 19.565 -0.705 RESID 301 (A): H 6.790 6.790 7.682 -0.892 RESID 302 (E): N 120.330 120.330 122.345 -2.015 RESID 302 (E): HA 4.150 4.150 4.352 -0.202 RESID 302 (E): C 176.420 176.420 175.838 0.582 RESID 302 (E): CA 55.560 55.560 55.214 0.346 RESID 302 (E): CB 30.330 30.330 31.104 -0.774 RESID 302 (E): H 7.930 7.930 8.302 -0.372 RESID 303 (V): N 128.340 128.340 121.640 6.700 RESID 303 (V): HA 4.270 4.270 4.132 0.138 RESID 303 (V): CA 60.370 60.370 60.215 0.155 RESID 303 (V): CB 32.210 32.210 31.927 0.283 RESID 303 (V): H 8.800 8.800 8.315 0.485 RESID 304 (P): HA 4.480 4.480 4.501 -0.021 RESID 304 (P): CA 62.680 62.680 62.519 0.161 RESID 304 (P): CB 32.190 32.190 32.797 -0.607 RESID 305 (H): N 103.700 103.700 113.327 -9.627 RESID 305 (H): HA 4.240 4.240 4.232 0.008 RESID 305 (H): C 174.430 174.430 176.908 -2.478 RESID 305 (H): CA 58.230 58.230 57.609 0.621 RESID 305 (H): CB 27.640 27.640 27.367 0.273 RESID 305 (H): H 7.740 7.740 8.384 -0.644 RESID 306 (Q): N 114.530 114.530 118.376 -3.846 RESID 306 (Q): HA 4.070 4.070 4.002 0.068 RESID 306 (Q): CA 58.460 58.460 58.624 -0.164 RESID 306 (Q): CB 30.590 30.590 28.683 1.907 RESID 306 (Q): H 8.000 8.000 8.154 -0.154 RESID 307 (N): N 113.090 113.090 114.046 -0.956 RESID 307 (N): HA 4.690 4.690 4.777 -0.087 RESID 307 (N): C 175.530 175.530 174.857 0.673 RESID 307 (N): CA 52.730 52.730 52.889 -0.159 RESID 307 (N): CB 37.630 37.630 38.652 -1.022 RESID 307 (N): H 8.330 8.330 8.147 0.183 RESID 308 (R): N 119.530 119.530 120.116 -0.586 RESID 308 (R): HA 4.540 4.540 4.356 0.184 RESID 308 (R): CA 56.810 56.810 56.512 0.298 RESID 308 (R): CB 33.160 33.160 31.265 1.895 RESID 308 (R): H 7.140 7.140 7.684 -0.544 RESID 309 (A): HA 4.560 4.560 4.314 0.246 RESID 309 (A): C 176.610 176.610 176.996 -0.386 RESID 309 (A): CA 51.270 51.270 52.582 -1.312 RESID 309 (A): CB 18.860 18.860 19.211 -0.351 RESID 310 (D): N 117.610 117.610 118.976 -1.366 RESID 310 (D): HA 4.700 4.700 4.646 0.054 RESID 310 (D): C 176.680 176.680 177.053 -0.373 RESID 310 (D): CA 52.190 52.190 52.886 -0.697 RESID 310 (D): CB 41.620 41.620 40.680 0.940 RESID 310 (D): H 7.420 7.420 7.716 -0.296 RESID 311 (E): N 119.000 119.000 117.435 1.565 RESID 311 (E): HA 4.120 4.120 4.054 0.066 RESID 311 (E): C 177.840 177.840 178.618 -0.778 RESID 311 (E): H 9.640 9.640 8.722 0.918 RESID 312 (I): N 119.390 119.390 119.732 -0.342 RESID 312 (I): HA 3.570 3.570 3.741 -0.171 RESID 312 (I): C 177.330 177.330 177.811 -0.481 RESID 312 (I): CA 63.630 63.630 64.439 -0.808 RESID 312 (I): CB 35.890 35.890 37.554 -1.664 RESID 312 (I): H 7.400 7.400 7.446 -0.046 RESID 313 (G): N 107.930 107.930 108.601 -0.671 RESID 313 (G): C 176.100 176.100 175.898 0.202 RESID 313 (G): CA 47.020 47.020 47.298 -0.278 RESID 313 (G): H 7.480 7.480 7.919 -0.439 RESID 314 (I): N 121.610 121.610 122.567 -0.957 RESID 314 (I): HA 3.630 3.630 3.681 -0.051 RESID 314 (I): C 187.930 187.930 177.616 10.314 RESID 314 (I): CA 65.020 65.020 65.134 -0.114 RESID 314 (I): CB 37.570 37.570 37.987 -0.417 RESID 314 (I): H 7.570 7.570 7.581 -0.011 RESID 315 (L): N 121.650 121.650 120.845 0.805 RESID 315 (L): HA 4.170 4.170 3.963 0.207 RESID 315 (L): C 178.460 178.460 178.338 0.122 RESID 315 (L): CA 57.790 57.790 57.947 -0.157 RESID 315 (L): CB 41.540 41.540 41.522 0.018 RESID 315 (L): H 7.580 7.580 7.846 -0.266 RESID 316 (A): N 122.590 122.590 121.170 1.420 RESID 316 (A): HA 3.810 3.810 3.894 -0.084 RESID 316 (A): C 179.600 179.600 179.604 -0.004 RESID 316 (A): CA 55.880 55.880 55.307 0.573 RESID 316 (A): CB 19.650 19.650 18.171 1.479 RESID 316 (A): H 8.790 8.790 8.121 0.669 RESID 317 (K): N 116.630 116.630 118.806 -2.176 RESID 317 (K): HA 3.930 3.930 3.929 0.001 RESID 317 (K): C 179.780 179.780 179.206 0.574 RESID 317 (K): CA 60.540 60.540 59.531 1.010 RESID 317 (K): CB 32.670 32.670 32.173 0.497 RESID 317 (K): H 8.500 8.500 7.949 0.551 RESID 318 (S): N 118.440 118.440 116.054 2.386 RESID 318 (S): HA 4.400 4.400 4.193 0.207 RESID 318 (S): C 176.730 176.730 176.683 0.047 RESID 318 (S): CA 62.450 62.450 62.239 0.211 RESID 318 (S): CB 62.980 62.980 62.948 0.032 RESID 318 (S): H 8.070 8.070 7.705 0.365 RESID 319 (I): N 125.300 125.300 121.708 3.592 RESID 319 (I): HA 3.570 3.570 3.543 0.027 RESID 319 (I): C 177.190 177.190 177.534 -0.344 RESID 319 (I): CA 65.220 65.220 65.392 -0.172 RESID 319 (I): CB 37.120 37.120 37.634 -0.514 RESID 319 (I): H 8.250 8.250 7.616 0.634 RESID 320 (E): N 122.800 122.800 120.255 2.545 RESID 320 (E): HA 4.570 4.570 3.894 0.676 RESID 320 (E): C 177.880 177.880 178.666 -0.786 RESID 320 (E): CA 58.270 58.270 59.449 -1.179 RESID 320 (E): CB 27.940 27.940 29.207 -1.267 RESID 320 (E): H 8.090 8.090 8.099 -0.009 RESID 321 (R): N 119.530 119.530 119.398 0.132 RESID 321 (R): HA 3.960 3.960 4.023 -0.063 RESID 321 (R): C 178.090 178.090 178.963 -0.873 RESID 321 (R): CA 60.230 60.230 59.289 0.941 RESID 321 (R): CB 30.060 30.060 30.096 -0.036 RESID 321 (R): H 7.980 7.980 7.833 0.147 RESID 322 (L): N 121.220 121.220 121.344 -0.124 RESID 322 (L): HA 4.220 4.220 4.075 0.145 RESID 322 (L): C 177.870 177.870 178.427 -0.557 RESID 322 (L): CA 58.130 58.130 57.753 0.377 RESID 322 (L): CB 40.970 40.970 41.816 -0.846 RESID 322 (L): H 7.910 7.910 7.964 -0.054 RESID 323 (R): N 122.150 122.150 118.726 3.424 RESID 323 (R): HA 3.650 3.650 3.843 -0.193 RESID 323 (R): C 177.910 177.910 178.474 -0.564 RESID 323 (R): CA 60.830 60.830 59.900 0.930 RESID 323 (R): CB 30.530 30.530 30.139 0.391 RESID 323 (R): H 9.060 9.060 8.055 1.005 RESID 324 (R): N 115.770 115.770 119.225 -3.455 RESID 324 (R): HA 3.890 3.890 4.002 -0.112 RESID 324 (R): C 179.520 179.520 178.350 1.170 RESID 324 (R): CA 60.070 60.070 59.496 0.574 RESID 324 (R): CB 30.240 30.240 30.269 -0.029 RESID 324 (R): H 8.420 8.420 8.167 0.253 RESID 325 (S): N 117.170 117.170 115.453 1.717 RESID 325 (S): HA 4.370 4.370 4.230 0.140 RESID 325 (S): C 176.900 176.900 176.730 0.170 RESID 325 (S): CA 61.770 61.770 61.966 -0.196 RESID 325 (S): CB 63.050 63.050 62.942 0.108 RESID 325 (S): H 8.070 8.070 7.995 0.075 RESID 326 (L): N 122.110 122.110 123.617 -1.507 RESID 326 (L): HA 4.170 4.170 3.982 0.188 RESID 326 (L): C 180.130 180.130 178.690 1.440 RESID 326 (L): CA 57.810 57.810 57.741 0.069 RESID 326 (L): CB 41.810 41.810 41.639 0.171 RESID 326 (L): H 8.830 8.830 7.912 0.918 RESID 327 (K): N 121.730 121.730 119.177 2.553 RESID 327 (K): HA 4.000 4.000 3.846 0.154 RESID 327 (K): C 177.690 177.690 178.665 -0.975 RESID 327 (K): CA 59.350 59.350 59.654 -0.304 RESID 327 (K): CB 32.020 32.020 32.130 -0.110 RESID 327 (K): H 8.430 8.430 7.738 0.692 RESID 328 (Q): N 119.590 119.590 119.412 0.178 RESID 328 (Q): HA 4.080 4.080 4.042 0.038 RESID 328 (Q): C 177.960 177.960 178.461 -0.501 RESID 328 (Q): CA 58.810 58.810 58.841 -0.031 RESID 328 (Q): CB 28.350 28.350 28.676 -0.326 RESID 328 (Q): H 7.960 7.960 7.876 0.084 RESID 329 (L): N 119.180 119.180 120.873 -1.693 RESID 329 (L): HA 4.150 4.150 4.267 -0.117 RESID 329 (L): C 179.580 179.580 178.393 1.187 RESID 329 (L): CA 58.080 58.080 57.551 0.529 RESID 329 (L): CB 42.230 42.230 41.598 0.632 RESID 329 (L): H 8.100 8.100 7.969 0.131 RESID 330 (A): N 122.110 122.110 121.713 0.397 RESID 330 (A): HA 4.120 4.120 3.923 0.197 RESID 330 (A): C 180.530 180.530 179.546 0.984 RESID 330 (A): CA 55.170 55.170 55.476 -0.306 RESID 330 (A): CB 17.850 17.850 17.973 -0.123 RESID 330 (A): H 7.850 7.850 7.985 -0.135 RESID 331 (D): N 121.540 121.540 118.851 2.689 RESID 331 (D): HA 4.500 4.500 4.342 0.158 RESID 331 (D): C 179.080 179.080 178.376 0.704 RESID 331 (D): CA 57.480 57.480 57.666 -0.186 RESID 331 (D): CB 40.040 40.040 40.298 -0.258 RESID 331 (D): H 8.460 8.460 7.909 0.551 RESID 332 (D): N 121.800 121.800 120.344 1.456 RESID 332 (D): HA 4.440 4.440 4.393 0.047 RESID 332 (D): C 179.100 179.100 178.581 0.519 RESID 332 (D): CA 57.550 57.550 57.325 0.225 RESID 332 (D): CB 40.210 40.210 40.479 -0.269 RESID 332 (D): H 8.760 8.760 8.090 0.670 RESID 333 (R): N 121.330 121.330 120.170 1.160 RESID 333 (R): HA 4.080 4.080 4.056 0.024 RESID 333 (R): C 178.180 178.180 178.638 -0.458 RESID 333 (R): CA 60.140 60.140 59.524 0.616 RESID 333 (R): CB 30.180 30.180 30.331 -0.151 RESID 333 (R): H 8.230 8.230 8.092 0.138 RESID 334 (T): N 116.080 116.080 116.508 -0.428 RESID 334 (T): HA 3.950 3.950 4.096 -0.146 RESID 334 (T): C 176.690 176.690 176.753 -0.063 RESID 334 (T): CA 66.830 66.830 66.522 0.309 RESID 334 (T): CB 68.670 68.670 68.351 0.319 RESID 334 (T): H 8.070 8.070 7.905 0.165 RESID 335 (L): N 122.820 122.820 121.638 1.182 RESID 335 (L): HA 4.140 4.140 4.016 0.124 RESID 335 (L): C 180.040 180.040 178.873 1.167 RESID 335 (L): CA 57.860 57.860 57.831 0.029 RESID 335 (L): CB 41.890 41.890 41.604 0.286 RESID 335 (L): H 7.780 7.780 7.824 -0.044 RESID 336 (L): N 122.200 122.200 120.357 1.843 RESID 336 (L): HA 4.110 4.110 3.989 0.121 RESID 336 (L): C 179.360 179.360 178.603 0.757 RESID 336 (L): CA 58.030 58.030 58.000 0.030 RESID 336 (L): CB 42.040 42.040 41.861 0.179 RESID 336 (L): H 8.200 8.200 7.964 0.236 RESID 337 (M): N 117.140 117.140 118.014 -0.874 RESID 337 (M): HA 4.160 4.160 4.080 0.080 RESID 337 (M): C 177.000 177.000 178.266 -1.266 RESID 337 (M): CA 58.020 58.020 59.727 -1.706 RESID 337 (M): CB 31.960 31.960 32.386 -0.426 RESID 337 (M): H 8.340 8.340 7.974 0.366 RESID 338 (A): N 122.850 122.850 121.185 1.665 RESID 338 (A): HA 4.130 4.130 4.098 0.032 RESID 338 (A): C 180.420 180.420 179.612 0.808 RESID 338 (A): CA 55.050 55.050 55.155 -0.105 RESID 338 (A): CB 18.030 18.030 18.108 -0.078 RESID 338 (A): H 8.030 8.030 7.893 0.137 RESID 339 (G): N 107.140 107.140 107.191 -0.051 RESID 339 (G): C 175.240 175.240 176.268 -1.028 RESID 339 (G): CA 47.190 47.190 47.306 -0.116 RESID 339 (G): H 8.010 8.010 7.981 0.029 RESID 340 (V): N 121.560 121.560 122.523 -0.963 RESID 340 (V): HA 3.810 3.810 3.854 -0.044 RESID 340 (V): C 176.960 176.960 178.489 -1.529 RESID 340 (V): CA 65.770 65.770 64.569 1.201 RESID 340 (V): CB 31.920 31.920 30.931 0.989 RESID 340 (V): H 8.070 8.070 8.044 0.026 RESID 341 (S): N 112.890 112.890 115.372 -2.482 RESID 341 (S): HA 3.980 3.980 4.139 -0.159 RESID 341 (S): C 175.860 175.860 176.631 -0.771 RESID 341 (S): CA 61.430 61.430 62.316 -0.886 RESID 341 (S): CB 63.090 63.090 63.018 0.072 RESID 341 (S): H 7.840 7.840 8.268 -0.428 RESID 342 (H): N 119.110 119.110 121.187 -2.077 RESID 342 (H): HA 3.930 3.930 4.263 -0.333 RESID 342 (H): C 177.780 177.780 177.053 0.727 RESID 342 (H): CA 59.360 59.360 59.992 -0.632 RESID 342 (H): CB 29.980 29.980 30.181 -0.201 RESID 342 (H): H 7.700 7.700 7.856 -0.156 RESID 343 (D): N 120.910 120.910 119.246 1.664 RESID 343 (D): HA 4.460 4.460 4.476 -0.016 RESID 343 (D): C 178.470 178.470 179.115 -0.645 RESID 343 (D): CA 57.280 57.280 57.231 0.049 RESID 343 (D): CB 39.910 39.910 40.584 -0.673 RESID 343 (D): H 8.740 8.740 8.060 0.680 RESID 344 (L): N 118.330 118.330 119.686 -1.356 RESID 344 (L): HA 4.210 4.210 4.135 0.075 RESID 344 (L): C 177.010 177.010 178.267 -1.257 RESID 344 (L): CA 56.900 56.900 56.827 0.073 RESID 344 (L): CB 43.220 43.220 41.797 1.423 RESID 344 (L): H 8.280 8.280 7.938 0.342 RESID 345 (R): N 114.530 114.530 119.086 -4.556 RESID 345 (R): HA 3.940 3.940 3.979 -0.039 RESID 345 (R): C 178.840 178.840 177.781 1.059 RESID 345 (R): CA 59.550 59.550 59.072 0.478 RESID 345 (R): CB 30.240 30.240 29.429 0.811 RESID 345 (R): H 7.470 7.470 7.873 -0.403 RESID 346 (T): N 115.740 115.740 115.981 -0.241 RESID 346 (T): HA 4.380 4.380 4.108 0.272 RESID 346 (T): CA 66.650 66.650 68.673 -2.023 RESID 346 (T): CB 69.090 69.090 66.746 2.344 RESID 346 (T): H 7.590 7.590 7.554 0.036 RESID 347 (P): HA 3.960 3.960 4.244 -0.284 RESID 347 (P): CA 59.580 59.580 65.850 -6.270 RESID 347 (P): CB 31.380 31.380 31.268 0.112 RESID 348 (L): N 114.940 114.940 118.661 -3.721 RESID 348 (L): HA 3.950 3.950 3.937 0.013 RESID 348 (L): C 179.120 179.120 179.412 -0.292 RESID 348 (L): CA 58.450 58.450 58.159 0.291 RESID 348 (L): CB 41.360 41.360 41.534 -0.174 RESID 348 (L): H 6.890 6.890 7.542 -0.652 RESID 349 (T): N 116.280 116.280 114.565 1.715 RESID 349 (T): HA 3.930 3.930 3.925 0.005 RESID 349 (T): C 176.100 176.100 176.618 -0.518 RESID 349 (T): CA 66.760 66.760 66.350 0.410 RESID 349 (T): CB 68.770 68.770 68.199 0.571 RESID 349 (T): H 8.150 8.150 7.961 0.189 RESID 350 (R): N 121.320 121.320 121.244 0.076 RESID 350 (R): C 180.130 180.130 178.699 1.431 RESID 350 (R): CA 61.030 61.030 58.778 2.252 RESID 350 (R): CB 30.930 30.930 29.631 1.299 RESID 350 (R): H 7.550 7.550 7.704 -0.154 RESID 351 (I): N 122.390 122.390 119.863 2.527 RESID 351 (I): HA 3.720 3.720 3.672 0.048 RESID 351 (I): C 177.070 177.070 177.905 -0.835 RESID 351 (I): CA 65.960 65.960 65.215 0.745 RESID 351 (I): CB 37.600 37.600 37.403 0.197 RESID 351 (I): H 8.090 8.090 7.937 0.153 RESID 352 (R): N 120.450 120.450 120.977 -0.527 RESID 352 (R): CA 59.340 59.340 59.777 -0.437 RESID 352 (R): H 7.760 7.760 7.608 0.152 RESID 354 (A): HA 4.140 4.140 4.055 0.085 RESID 354 (A): C 180.620 180.620 179.801 0.819 RESID 354 (A): CA 55.150 55.150 54.717 0.433 RESID 354 (A): CB 17.860 17.860 18.846 -0.986 RESID 355 (T): N 107.520 107.520 113.310 -5.790 RESID 355 (T): HA 4.040 4.040 3.932 0.108 RESID 355 (T): C 177.250 177.250 177.126 0.124 RESID 355 (T): CA 65.160 65.160 65.578 -0.418 RESID 355 (T): CB 68.960 68.960 68.654 0.306 RESID 355 (T): H 7.970 7.970 7.953 0.017 RESID 356 (E): N 120.490 120.490 122.110 -1.620 RESID 356 (E): HA 4.090 4.090 4.057 0.033 RESID 356 (E): C 177.280 177.280 177.993 -0.713 RESID 356 (E): CA 58.020 58.020 58.713 -0.693 RESID 356 (E): CB 36.360 36.360 29.395 6.965 RESID 356 (E): H 7.390 7.390 7.902 -0.512 RESID 357 (M): N 115.660 115.660 116.176 -0.516 RESID 357 (M): CA 55.030 55.030 55.258 -0.228 RESID 357 (M): CB 32.660 32.660 33.474 -0.814 RESID 357 (M): H 7.500 7.500 7.487 0.013 RESID 358 (M): N 119.470 119.470 119.465 0.005 RESID 358 (M): HA 3.970 3.970 4.365 -0.395 RESID 358 (M): CA 57.260 57.260 55.758 1.502 RESID 358 (M): CB 33.940 33.940 33.425 0.515 RESID 358 (M): H 7.010 7.010 7.414 -0.404 RESID 362 (D): N 118.710 118.710 118.272 0.438 RESID 362 (D): HA 5.100 5.100 4.449 0.651 RESID 362 (D): C 176.740 176.740 176.276 0.464 RESID 362 (D): CA 53.680 53.680 52.904 0.776 RESID 362 (D): CB 40.930 40.930 41.159 -0.229 RESID 362 (D): H 7.620 7.620 7.427 0.193 RESID 363 (G): N 110.380 110.380 108.874 1.506 RESID 363 (G): CA 47.880 47.880 47.574 0.306 RESID 363 (G): H 7.930 7.930 8.084 -0.154 RESID 364 (Y): HA 4.690 4.690 4.270 0.420 RESID 364 (Y): C 177.610 177.610 177.227 0.383 RESID 364 (Y): CA 58.360 58.360 59.210 -0.850 RESID 364 (Y): CB 41.800 41.800 37.221 4.579 RESID 365 (L): N 123.910 123.910 121.171 2.739 RESID 365 (L): HA 3.920 3.920 3.939 -0.019 RESID 365 (L): C 178.180 178.180 178.889 -0.709 RESID 365 (L): CA 56.730 56.730 57.187 -0.457 RESID 365 (L): CB 41.930 41.930 41.508 0.422 RESID 365 (L): H 7.090 7.090 7.134 -0.044 RESID 366 (A): N 122.990 122.990 121.776 1.214 RESID 366 (A): HA 3.840 3.840 3.954 -0.114 RESID 366 (A): C 179.610 179.610 179.767 -0.157 RESID 366 (A): CA 55.240 55.240 54.926 0.314 RESID 366 (A): CB 18.420 18.420 18.249 0.171 RESID 366 (A): H 7.880 7.880 7.572 0.308 RESID 367 (E): N 116.920 116.920 118.734 -1.814 RESID 367 (E): HA 4.010 4.010 3.924 0.086 RESID 367 (E): CA 59.420 59.420 59.548 -0.128 RESID 367 (E): CB 29.620 29.620 29.544 0.076 RESID 367 (E): H 8.110 8.110 8.203 -0.093 RESID 368 (S): N 115.550 115.550 116.455 -0.905 RESID 368 (S): HA 4.010 4.010 4.184 -0.174 RESID 368 (S): C 176.360 176.360 176.762 -0.402 RESID 368 (S): CA 61.780 61.780 61.960 -0.180 RESID 368 (S): CB 63.080 63.080 63.114 -0.033 RESID 368 (S): H 7.530 7.530 7.825 -0.295 RESID 369 (I): N 121.690 121.690 122.582 -0.892 RESID 369 (I): HA 3.820 3.820 3.945 -0.125 RESID 369 (I): CA 65.470 65.470 64.900 0.570 RESID 369 (I): CB 38.110 38.110 37.585 0.525 RESID 369 (I): H 8.380 8.380 7.801 0.579 RESID 370 (N): N 117.610 117.610 118.387 -0.777 RESID 370 (N): HA 4.320 4.320 4.382 -0.062 RESID 370 (N): CA 57.520 57.520 56.054 1.466 RESID 370 (N): CB 38.570 38.570 37.790 0.780 RESID 370 (N): H 8.240 8.240 8.132 0.108 RESID 371 (K): N 121.310 121.310 121.109 0.201 RESID 371 (K): H 7.930 7.930 7.859 0.071 RESID 372 (D): C 179.300 179.300 178.882 0.418 RESID 373 (I): N 122.910 122.910 120.269 2.641 RESID 373 (I): HA 3.630 3.630 3.609 0.021 RESID 373 (I): C 178.330 178.330 177.904 0.426 RESID 373 (I): CA 65.050 65.050 65.327 -0.277 RESID 373 (I): CB 37.010 37.010 37.740 -0.730 RESID 373 (I): H 8.690 8.690 7.869 0.821 RESID 374 (E): N 120.310 120.310 119.337 0.973 RESID 374 (E): HA 4.120 4.120 3.912 0.208 RESID 374 (E): C 179.740 179.740 178.952 0.788 RESID 374 (E): CA 59.570 59.570 59.755 -0.185 RESID 374 (E): CB 28.910 28.910 29.151 -0.241 RESID 374 (E): H 8.030 8.030 7.918 0.112 RESID 375 (E): N 121.960 121.960 119.984 1.976 RESID 375 (E): HA 4.140 4.140 4.067 0.073 RESID 375 (E): C 178.810 178.810 178.626 0.184 RESID 375 (E): CA 59.830 59.830 59.133 0.697 RESID 375 (E): CB 29.220 29.220 29.752 -0.531 RESID 375 (E): H 8.050 8.050 7.856 0.194 RESID 376 (C): N 117.240 117.240 117.925 -0.685 RESID 376 (C): HA 3.980 3.980 4.025 -0.045 RESID 376 (C): CA 64.720 64.720 63.951 0.769 RESID 376 (C): CB 27.120 27.120 27.750 -0.630 RESID 376 (C): H 8.140 8.140 7.945 0.195 RESID 377 (N): N 117.140 117.140 118.247 -1.107 RESID 377 (N): HA 4.200 4.200 4.452 -0.252 RESID 377 (N): C 179.750 179.750 177.243 2.507 RESID 377 (N): CA 56.570 56.570 55.976 0.594 RESID 377 (N): CB 38.420 38.420 38.234 0.186 RESID 377 (N): H 8.450 8.450 8.123 0.327 RESID 378 (A): N 122.800 122.800 122.630 0.170 RESID 378 (A): HA 4.130 4.130 4.033 0.097 RESID 378 (A): C 180.510 180.510 179.515 0.995 RESID 378 (A): CA 55.120 55.120 55.162 -0.042 RESID 378 (A): CB 17.960 17.960 18.570 -0.610 RESID 378 (A): H 8.050 8.050 7.724 0.326 RESID 379 (I): N 120.320 120.320 119.272 1.048 RESID 379 (I): HA 3.810 3.810 3.605 0.205 RESID 379 (I): CA 64.560 64.560 65.634 -1.074 RESID 379 (I): CB 38.080 38.080 37.907 0.173 RESID 379 (I): H 7.990 7.990 7.694 0.296 RESID 381 (E): N 118.800 118.800 119.850 -1.050 RESID 381 (E): HA 3.970 3.970 3.932 0.038 RESID 381 (E): C 178.440 178.440 178.920 -0.480 RESID 381 (E): CA 59.260 59.260 59.770 -0.511 RESID 381 (E): CB 29.570 29.570 29.538 0.032 RESID 381 (E): H 8.080 8.080 8.104 -0.024 RESID 382 (Q): N 117.000 117.000 119.427 -2.427 RESID 382 (Q): HA 4.050 4.050 4.272 -0.222 RESID 382 (Q): C 177.550 177.550 178.295 -0.745 RESID 382 (Q): CA 58.090 58.090 58.744 -0.654 RESID 382 (Q): CB 31.560 31.560 28.392 3.168 RESID 382 (Q): H 7.690 7.690 8.087 -0.397 RESID 383 (F): N 118.670 118.670 120.679 -2.009 RESID 383 (F): HA 4.490 4.490 4.234 0.256 RESID 383 (F): C 176.570 176.570 177.460 -0.890 RESID 383 (F): CA 59.700 59.700 61.349 -1.649 RESID 383 (F): CB 39.310 39.310 39.061 0.249 RESID 383 (F): H 7.990 7.990 7.863 0.127 RESID 384 (I): N 117.450 117.450 119.731 -2.281 RESID 384 (I): HA 3.730 3.730 3.543 0.187 RESID 384 (I): C 177.450 177.450 177.970 -0.520 RESID 384 (I): CA 63.570 63.570 65.168 -1.598 RESID 384 (I): CB 37.630 37.630 37.667 -0.037 RESID 384 (I): H 7.900 7.900 7.842 0.058 RESID 385 (D): N 119.220 119.220 120.507 -1.287 RESID 385 (D): HA 4.450 4.450 4.444 0.006 RESID 385 (D): C 177.690 177.690 178.151 -0.461 RESID 385 (D): CA 56.370 56.370 57.204 -0.834 RESID 385 (D): CB 41.000 41.000 40.539 0.461 RESID 385 (D): H 7.730 7.730 7.993 -0.263 RESID 386 (Y): N 117.910 117.910 119.390 -1.480 RESID 386 (Y): HA 4.480 4.480 4.228 0.252 RESID 386 (Y): C 176.320 176.320 177.002 -0.682 RESID 386 (Y): CA 58.650 58.650 60.843 -2.193 RESID 386 (Y): CB 38.660 38.660 38.954 -0.294 RESID 386 (Y): H 7.730 7.730 7.804 -0.074 RESID 387 (L): N 120.380 120.380 116.930 3.450 RESID 387 (L): HA 4.210 4.210 4.043 0.167 RESID 387 (L): C 175.900 175.900 177.425 -1.525 RESID 387 (L): CA 55.240 55.240 55.967 -0.727 RESID 387 (L): CB 42.100 42.100 42.300 -0.200 RESID 387 (L): H 7.600 7.600 7.559 0.041 N HA C CA CB H RESID 283 (P): ----- -0.241 ----- 0.417 -0.269 ----- RESID 284 (I): -3.675 -0.148 ----- -0.317 -0.930 0.343 RESID 286 (E): ----- ----- 1.386 0.182 -0.189 ----- RESID 287 (L): 0.716 0.060 -0.877 0.150 -0.536 0.202 RESID 288 (S): 2.025 -0.175 -1.045 0.669 -0.001 0.306 RESID 289 (N): -1.011 -0.227 0.096 0.077 0.178 0.440 RESID 290 (T): -0.104 -0.117 -0.442 0.593 -0.455 0.058 RESID 291 (F): 1.297 -0.131 -0.547 0.797 0.137 0.530 RESID 292 (D): -0.647 -0.124 -0.418 -0.018 -0.105 0.145 RESID 293 (K): -1.400 -0.014 0.536 0.502 0.006 -0.162 RESID 294 (I): 2.476 -0.132 0.803 -0.255 0.470 -0.206 RESID 295 (A): 1.072 -0.266 -0.025 -0.146 -0.525 0.687 RESID 296 (E): -0.561 -0.057 -0.127 0.386 0.049 -0.277 RESID 297 (G): -1.671 ----- -0.429 -0.406 ----- -0.105 RESID 298 (N): 1.110 0.005 -1.163 0.430 -1.455 0.159 RESID 299 (L): -5.587 -0.212 -0.790 -0.321 -0.359 -0.511 RESID 300 (E): -4.219 0.003 -0.419 -1.329 -0.707 -0.444 RESID 301 (A): -0.080 -0.275 -1.391 0.241 -0.705 -0.892 RESID 302 (E): -2.015 -0.202 0.582 0.346 -0.774 -0.372 RESID 303 (V): 6.700 0.138 ----- 0.155 0.283 0.485 RESID 304 (P): ----- -0.021 ----- 0.161 -0.607 ----- RESID 305 (H): -9.627 0.008 -2.478 0.621 0.273 -0.644 RESID 306 (Q): -3.846 0.068 ----- -0.164 1.907 -0.154 RESID 307 (N): -0.956 -0.087 0.673 -0.159 -1.022 0.183 RESID 308 (R): -0.586 0.184 ----- 0.298 1.895 -0.544 RESID 309 (A): ----- 0.246 -0.386 -1.312 -0.351 ----- RESID 310 (D): -1.366 0.054 -0.373 -0.697 0.940 -0.296 RESID 311 (E): 1.565 0.066 -0.778 ----- ----- 0.918 RESID 312 (I): -0.342 -0.171 -0.481 -0.808 -1.664 -0.046 RESID 313 (G): -0.671 ----- 0.202 -0.278 ----- -0.439 RESID 314 (I): -0.957 -0.051 10.314 -0.114 -0.417 -0.011 RESID 315 (L): 0.805 0.207 0.122 -0.157 0.018 -0.266 RESID 316 (A): 1.420 -0.084 -0.004 0.573 1.479 0.669 RESID 317 (K): -2.176 0.001 0.574 1.010 0.497 0.551 RESID 318 (S): 2.386 0.207 0.047 0.211 0.032 0.365 RESID 319 (I): 3.592 0.027 -0.344 -0.172 -0.514 0.634 RESID 320 (E): 2.545 0.676 -0.786 -1.179 -1.267 -0.009 RESID 321 (R): 0.132 -0.063 -0.873 0.941 -0.036 0.147 RESID 322 (L): -0.124 0.145 -0.557 0.377 -0.846 -0.054 RESID 323 (R): 3.424 -0.193 -0.564 0.930 0.391 1.005 RESID 324 (R): -3.455 -0.112 1.170 0.574 -0.029 0.253 RESID 325 (S): 1.717 0.140 0.170 -0.196 0.108 0.075 RESID 326 (L): -1.507 0.188 1.440 0.069 0.171 0.918 RESID 327 (K): 2.553 0.154 -0.975 -0.304 -0.110 0.692 RESID 328 (Q): 0.178 0.038 -0.501 -0.031 -0.326 0.084 RESID 329 (L): -1.693 -0.117 1.187 0.529 0.632 0.131 RESID 330 (A): 0.397 0.197 0.984 -0.306 -0.123 -0.135 RESID 331 (D): 2.689 0.158 0.704 -0.186 -0.258 0.551 RESID 332 (D): 1.456 0.047 0.519 0.225 -0.269 0.670 RESID 333 (R): 1.160 0.024 -0.458 0.616 -0.151 0.138 RESID 334 (T): -0.428 -0.146 -0.063 0.309 0.319 0.165 RESID 335 (L): 1.182 0.124 1.167 0.029 0.286 -0.044 RESID 336 (L): 1.843 0.121 0.757 0.030 0.179 0.236 RESID 337 (M): -0.874 0.080 -1.266 -1.706 -0.426 0.366 RESID 338 (A): 1.665 0.032 0.808 -0.105 -0.078 0.137 RESID 339 (G): -0.051 ----- -1.028 -0.116 ----- 0.029 RESID 340 (V): -0.963 -0.044 -1.529 1.201 0.989 0.026 RESID 341 (S): -2.482 -0.159 -0.771 -0.886 0.072 -0.428 RESID 342 (H): -2.077 -0.333 0.727 -0.632 -0.201 -0.156 RESID 343 (D): 1.664 -0.016 -0.645 0.049 -0.673 0.680 RESID 344 (L): -1.356 0.075 -1.257 0.073 1.423 0.342 RESID 345 (R): -4.556 -0.039 1.059 0.478 0.811 -0.403 RESID 346 (T): -0.241 0.272 ----- -2.023 2.344 0.036 RESID 347 (P): ----- -0.284 ----- -6.270 0.112 ----- RESID 348 (L): -3.721 0.013 -0.292 0.291 -0.174 -0.652 RESID 349 (T): 1.715 0.005 -0.518 0.410 0.571 0.189 RESID 350 (R): 0.076 ----- 1.431 2.252 1.299 -0.154 RESID 351 (I): 2.527 0.048 -0.835 0.745 0.197 0.153 RESID 352 (R): -0.527 ----- ----- -0.437 ----- 0.152 RESID 354 (A): ----- 0.085 0.819 0.433 -0.986 ----- RESID 355 (T): -5.790 0.108 0.124 -0.418 0.306 0.017 RESID 356 (E): -1.620 0.033 -0.713 -0.693 6.965 -0.512 RESID 357 (M): -0.516 ----- ----- -0.228 -0.814 0.013 RESID 358 (M): 0.005 -0.395 ----- 1.502 0.515 -0.404 RESID 362 (D): 0.438 0.651 0.464 0.776 -0.229 0.193 RESID 363 (G): 1.506 ----- ----- 0.306 ----- -0.154 RESID 364 (Y): ----- 0.420 0.383 -0.850 4.579 ----- RESID 365 (L): 2.739 -0.019 -0.709 -0.457 0.422 -0.044 RESID 366 (A): 1.214 -0.114 -0.157 0.314 0.171 0.308 RESID 367 (E): -1.814 0.086 ----- -0.128 0.076 -0.093 RESID 368 (S): -0.905 -0.174 -0.402 -0.180 -0.033 -0.295 RESID 369 (I): -0.892 -0.125 ----- 0.570 0.525 0.579 RESID 370 (N): -0.777 -0.062 ----- 1.466 0.780 0.108 RESID 371 (K): 0.201 ----- ----- ----- ----- 0.071 RESID 372 (D): ----- ----- 0.418 ----- ----- ----- RESID 373 (I): 2.641 0.021 0.426 -0.277 -0.730 0.821 RESID 374 (E): 0.973 0.208 0.788 -0.185 -0.241 0.112 RESID 375 (E): 1.976 0.073 0.184 0.697 -0.531 0.194 RESID 376 (C): -0.685 -0.045 ----- 0.769 -0.630 0.195 RESID 377 (N): -1.107 -0.252 2.507 0.594 0.186 0.327 RESID 378 (A): 0.170 0.097 0.995 -0.042 -0.610 0.326 RESID 379 (I): 1.048 0.205 ----- -1.074 0.173 0.296 RESID 381 (E): -1.050 0.038 -0.480 -0.511 0.032 -0.024 RESID 382 (Q): -2.427 -0.222 -0.745 -0.654 3.168 -0.397 RESID 383 (F): -2.009 0.256 -0.890 -1.649 0.249 0.127 RESID 384 (I): -2.281 0.187 -0.520 -1.598 -0.037 0.058 RESID 385 (D): -1.287 0.006 -0.461 -0.834 0.461 -0.263 RESID 386 (Y): -1.480 0.252 -0.682 -2.193 -0.294 -0.074 RESID 387 (L): 3.450 0.167 -1.525 -0.727 -0.200 0.041 DATA CS_STAT_INFO N RMS: 2.339 ppm Count: 91 Average Difference: 0.239 +/- 2.340 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 98 Average Difference: -0.045 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.427 ppm Count: 81 Average Difference: -0.023 +/- 1.436 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 97 Average Difference: 0.111 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.153 ppm Count: 92 Average Difference: -0.170 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 91 Average Difference: -0.088 +/- 0.378 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.095 0.275 RESID 281 (T): CA 62.690 62.690 65.450 -2.760 RESID 281 (T): CB 69.730 69.730 69.126 0.604 RESID 283 (P): HA 4.170 4.170 4.425 -0.255 RESID 283 (P): CA 66.080 66.080 65.653 0.427 RESID 283 (P): CB 30.910 30.910 31.186 -0.276 RESID 284 (I): N 115.300 115.300 119.007 -3.707 RESID 284 (I): HA 3.570 3.570 3.718 -0.148 RESID 284 (I): CA 64.830 64.830 65.141 -0.311 RESID 284 (I): CB 36.880 36.880 37.814 -0.934 RESID 284 (I): H 7.600 7.600 7.261 0.339 RESID 286 (E): C 180.810 180.810 179.415 1.395 RESID 286 (E): CA 59.930 59.930 59.764 0.166 RESID 286 (E): CB 29.550 29.550 29.730 -0.180 RESID 287 (L): N 120.740 120.740 119.956 0.784 RESID 287 (L): HA 4.110 4.110 4.026 0.084 RESID 287 (L): C 178.410 178.410 179.270 -0.860 RESID 287 (L): CA 58.100 58.100 58.000 0.100 RESID 287 (L): CB 41.370 41.370 41.906 -0.535 RESID 287 (L): H 8.520 8.520 8.295 0.225 RESID 288 (S): N 118.110 118.110 116.154 1.956 RESID 288 (S): HA 4.100 4.100 4.270 -0.170 RESID 288 (S): C 175.880 175.880 176.906 -1.026 RESID 288 (S): CA 62.700 62.700 61.950 0.750 RESID 288 (S): CB 62.860 62.860 62.918 -0.058 RESID 288 (S): H 8.510 8.510 8.288 0.222 RESID 289 (N): N 119.190 119.190 120.219 -1.029 RESID 289 (N): HA 4.550 4.550 4.754 -0.204 RESID 289 (N): C 177.970 177.970 177.848 0.122 RESID 289 (N): CA 56.080 56.080 55.922 0.158 RESID 289 (N): CB 38.410 38.410 38.235 0.175 RESID 289 (N): H 8.430 8.430 8.006 0.424 RESID 290 (T): N 118.080 118.080 118.194 -0.114 RESID 290 (T): HA 3.890 3.890 4.005 -0.115 RESID 290 (T): C 175.800 175.800 176.241 -0.441 RESID 290 (T): CA 67.860 67.860 67.349 0.511 RESID 290 (T): CB 68.140 68.140 68.624 -0.484 RESID 290 (T): H 7.920 7.920 7.918 0.002 RESID 291 (F): N 122.120 122.120 120.844 1.276 RESID 291 (F): HA 4.010 4.010 4.137 -0.127 RESID 291 (F): C 176.820 176.820 177.372 -0.552 RESID 291 (F): CA 62.940 62.940 62.167 0.772 RESID 291 (F): CB 38.690 38.690 38.554 0.136 RESID 291 (F): H 8.660 8.660 8.139 0.521 RESID 292 (D): N 118.920 118.920 119.662 -0.742 RESID 292 (D): HA 4.290 4.290 4.409 -0.119 RESID 292 (D): C 178.560 178.560 179.003 -0.443 RESID 292 (D): CA 57.720 57.720 57.770 -0.050 RESID 292 (D): CB 40.090 40.090 40.249 -0.159 RESID 292 (D): H 8.240 8.240 8.124 0.116 RESID 293 (K): N 118.360 118.360 119.899 -1.539 RESID 293 (K): HA 4.080 4.080 4.064 0.016 RESID 293 (K): C 179.610 179.610 179.098 0.512 RESID 293 (K): CA 59.330 59.330 59.490 -0.160 RESID 293 (K): CB 32.270 32.270 32.522 -0.251 RESID 293 (K): H 7.510 7.510 7.692 -0.182 RESID 294 (I): N 122.110 122.110 119.968 2.142 RESID 294 (I): HA 3.610 3.610 3.764 -0.154 RESID 294 (I): C 179.460 179.460 178.695 0.765 RESID 294 (I): CA 65.020 65.020 65.121 -0.101 RESID 294 (I): CB 38.150 38.150 37.807 0.343 RESID 294 (I): H 7.830 7.830 8.043 -0.213 RESID 295 (A): N 123.760 123.760 122.744 1.016 RESID 295 (A): HA 3.850 3.850 4.111 -0.261 RESID 295 (A): C 178.980 178.980 179.073 -0.093 RESID 295 (A): CA 54.770 54.770 54.944 -0.174 RESID 295 (A): CB 17.810 17.810 18.283 -0.473 RESID 295 (A): H 8.850 8.850 8.177 0.673 RESID 296 (E): N 115.640 115.640 117.486 -1.846 RESID 296 (E): HA 4.260 4.260 4.276 -0.016 RESID 296 (E): C 176.660 176.660 176.917 -0.257 RESID 296 (E): CA 56.290 56.290 56.106 0.184 RESID 296 (E): CB 29.830 29.830 29.811 0.019 RESID 296 (E): H 7.480 7.480 8.017 -0.537 RESID 297 (G): N 106.840 106.840 108.021 -1.181 RESID 297 (G): C 173.990 173.990 174.277 -0.287 RESID 297 (G): CA 45.090 45.090 45.139 -0.049 RESID 297 (G): H 7.830 7.830 7.935 -0.105 RESID 298 (N): N 119.860 119.860 118.946 0.914 RESID 298 (N): HA 4.890 4.890 4.912 -0.022 RESID 298 (N): C 174.460 174.460 175.600 -1.140 RESID 298 (N): CA 51.670 51.670 51.236 0.434 RESID 298 (N): CB 36.830 36.830 38.244 -1.414 RESID 298 (N): H 8.190 8.190 8.061 0.129 RESID 299 (L): N 120.360 120.360 125.654 -5.294 RESID 299 (L): HA 4.120 4.120 4.388 -0.268 RESID 299 (L): C 176.110 176.110 176.741 -0.631 RESID 299 (L): CA 55.140 55.140 55.198 -0.058 RESID 299 (L): CB 41.060 41.060 41.248 -0.188 RESID 299 (L): H 7.960 7.960 8.493 -0.533 RESID 300 (E): N 115.540 115.540 118.559 -3.019 RESID 300 (E): HA 4.220 4.220 4.297 -0.077 RESID 300 (E): C 176.020 176.020 176.839 -0.819 RESID 300 (E): CA 55.320 55.320 56.146 -0.826 RESID 300 (E): CB 29.410 29.410 30.147 -0.737 RESID 300 (E): H 7.820 7.820 8.126 -0.306 RESID 301 (A): N 123.500 123.500 124.004 -0.504 RESID 301 (A): HA 3.960 3.960 4.189 -0.229 RESID 301 (A): C 175.350 175.350 177.119 -1.769 RESID 301 (A): CA 52.540 52.540 52.187 0.353 RESID 301 (A): CB 18.860 18.860 19.665 -0.805 RESID 301 (A): H 6.790 6.790 7.574 -0.784 RESID 302 (E): N 120.330 120.330 121.213 -0.883 RESID 302 (E): HA 4.150 4.150 4.441 -0.291 RESID 302 (E): C 176.420 176.420 176.135 0.285 RESID 302 (E): CA 55.560 55.560 55.232 0.328 RESID 302 (E): CB 30.330 30.330 31.446 -1.116 RESID 302 (E): H 7.930 7.930 8.273 -0.343 RESID 303 (V): N 128.340 128.340 121.626 6.714 RESID 303 (V): HA 4.270 4.270 4.194 0.076 RESID 303 (V): CA 60.370 60.370 60.105 0.265 RESID 303 (V): CB 32.210 32.210 32.325 -0.115 RESID 303 (V): H 8.800 8.800 8.276 0.524 RESID 304 (P): HA 4.480 4.480 4.433 0.047 RESID 304 (P): CA 62.680 62.680 62.584 0.096 RESID 304 (P): CB 32.190 32.190 32.573 -0.383 RESID 305 (H): N 103.700 103.700 113.320 -9.620 RESID 305 (H): HA 4.240 4.240 4.231 0.008 RESID 305 (H): C 174.430 174.430 176.892 -2.462 RESID 305 (H): CA 58.230 58.230 57.613 0.617 RESID 305 (H): CB 27.640 27.640 27.309 0.331 RESID 305 (H): H 7.740 7.740 8.385 -0.645 RESID 306 (Q): N 114.530 114.530 118.066 -3.536 RESID 306 (Q): HA 4.070 4.070 4.012 0.058 RESID 306 (Q): CA 58.460 58.460 58.678 -0.218 RESID 306 (Q): CB 30.590 30.590 28.756 1.833 RESID 306 (Q): H 8.000 8.000 8.130 -0.130 RESID 307 (N): N 113.090 113.090 113.755 -0.665 RESID 307 (N): HA 4.690 4.690 4.814 -0.124 RESID 307 (N): C 175.530 175.530 174.956 0.574 RESID 307 (N): CA 52.730 52.730 53.096 -0.366 RESID 307 (N): CB 37.630 37.630 38.307 -0.677 RESID 307 (N): H 8.330 8.330 8.236 0.094 RESID 308 (R): N 119.530 119.530 121.175 -1.645 RESID 308 (R): HA 4.540 4.540 4.371 0.169 RESID 308 (R): CA 56.810 56.810 56.721 0.089 RESID 308 (R): CB 33.160 33.160 31.195 1.965 RESID 308 (R): H 7.140 7.140 7.687 -0.547 RESID 309 (A): HA 4.560 4.560 4.306 0.254 RESID 309 (A): C 176.610 176.610 177.024 -0.414 RESID 309 (A): CA 51.270 51.270 52.636 -1.366 RESID 309 (A): CB 18.860 18.860 19.166 -0.306 RESID 310 (D): N 117.610 117.610 118.945 -1.335 RESID 310 (D): HA 4.700 4.700 4.647 0.053 RESID 310 (D): C 176.680 176.680 177.048 -0.368 RESID 310 (D): CA 52.190 52.190 52.886 -0.696 RESID 310 (D): CB 41.620 41.620 40.689 0.931 RESID 310 (D): H 7.420 7.420 7.719 -0.299 RESID 311 (E): N 119.000 119.000 117.487 1.513 RESID 311 (E): HA 4.120 4.120 4.056 0.064 RESID 311 (E): C 177.840 177.840 178.623 -0.783 RESID 311 (E): H 9.640 9.640 8.722 0.918 RESID 312 (I): N 119.390 119.390 119.727 -0.337 RESID 312 (I): HA 3.570 3.570 3.742 -0.172 RESID 312 (I): C 177.330 177.330 177.828 -0.498 RESID 312 (I): CA 63.630 63.630 64.433 -0.803 RESID 312 (I): CB 35.890 35.890 37.544 -1.654 RESID 312 (I): H 7.400 7.400 7.423 -0.023 RESID 313 (G): N 107.930 107.930 108.583 -0.653 RESID 313 (G): C 176.100 176.100 175.914 0.186 RESID 313 (G): CA 47.020 47.020 47.292 -0.272 RESID 313 (G): H 7.480 7.480 7.928 -0.448 RESID 314 (I): N 121.610 121.610 122.547 -0.937 RESID 314 (I): HA 3.630 3.630 3.678 -0.048 RESID 314 (I): C 187.930 187.930 177.608 10.322 RESID 314 (I): CA 65.020 65.020 65.020 0.000 RESID 314 (I): CB 37.570 37.570 37.963 -0.393 RESID 314 (I): H 7.570 7.570 7.581 -0.011 RESID 315 (L): N 121.650 121.650 120.908 0.742 RESID 315 (L): HA 4.170 4.170 3.962 0.208 RESID 315 (L): C 178.460 178.460 178.338 0.122 RESID 315 (L): CA 57.790 57.790 57.994 -0.204 RESID 315 (L): CB 41.540 41.540 41.513 0.027 RESID 315 (L): H 7.580 7.580 7.865 -0.285 RESID 316 (A): N 122.590 122.590 121.094 1.496 RESID 316 (A): HA 3.810 3.810 3.893 -0.083 RESID 316 (A): C 179.600 179.600 179.615 -0.015 RESID 316 (A): CA 55.880 55.880 55.308 0.572 RESID 316 (A): CB 19.650 19.650 18.172 1.478 RESID 316 (A): H 8.790 8.790 8.100 0.690 RESID 317 (K): N 116.630 116.630 118.834 -2.204 RESID 317 (K): HA 3.930 3.930 3.913 0.017 RESID 317 (K): C 179.780 179.780 179.112 0.668 RESID 317 (K): CA 60.540 60.540 59.529 1.010 RESID 317 (K): CB 32.670 32.670 32.222 0.448 RESID 317 (K): H 8.500 8.500 8.010 0.490 RESID 318 (S): N 118.440 118.440 116.163 2.277 RESID 318 (S): HA 4.400 4.400 4.188 0.212 RESID 318 (S): C 176.730 176.730 176.483 0.247 RESID 318 (S): CA 62.450 62.450 62.339 0.111 RESID 318 (S): CB 62.980 62.980 62.923 0.057 RESID 318 (S): H 8.070 8.070 7.775 0.295 RESID 319 (I): N 125.300 125.300 121.865 3.435 RESID 319 (I): HA 3.570 3.570 3.511 0.059 RESID 319 (I): C 177.190 177.190 177.514 -0.324 RESID 319 (I): CA 65.220 65.220 65.225 -0.005 RESID 319 (I): CB 37.120 37.120 37.656 -0.536 RESID 319 (I): H 8.250 8.250 7.575 0.675 RESID 320 (E): N 122.800 122.800 120.073 2.727 RESID 320 (E): HA 4.570 4.570 3.874 0.696 RESID 320 (E): C 177.880 177.880 178.354 -0.474 RESID 320 (E): CA 58.270 58.270 59.484 -1.214 RESID 320 (E): CB 27.940 27.940 29.195 -1.255 RESID 320 (E): H 8.090 8.090 8.067 0.023 RESID 321 (R): N 119.530 119.530 119.617 -0.087 RESID 321 (R): HA 3.960 3.960 4.052 -0.092 RESID 321 (R): C 178.090 178.090 178.678 -0.588 RESID 321 (R): CA 60.230 60.230 59.285 0.945 RESID 321 (R): CB 30.060 30.060 30.190 -0.130 RESID 321 (R): H 7.980 7.980 7.757 0.223 RESID 322 (L): N 121.220 121.220 120.559 0.661 RESID 322 (L): HA 4.220 4.220 4.068 0.152 RESID 322 (L): C 177.870 177.870 178.565 -0.695 RESID 322 (L): CA 58.130 58.130 57.902 0.228 RESID 322 (L): CB 40.970 40.970 41.835 -0.865 RESID 322 (L): H 7.910 7.910 7.921 -0.011 RESID 323 (R): N 122.150 122.150 118.761 3.389 RESID 323 (R): HA 3.650 3.650 3.842 -0.192 RESID 323 (R): C 177.910 177.910 178.450 -0.540 RESID 323 (R): CA 60.830 60.830 59.925 0.905 RESID 323 (R): CB 30.530 30.530 30.154 0.377 RESID 323 (R): H 9.060 9.060 8.091 0.969 RESID 324 (R): N 115.770 115.770 119.162 -3.392 RESID 324 (R): HA 3.890 3.890 3.958 -0.068 RESID 324 (R): C 179.520 179.520 178.357 1.163 RESID 324 (R): CA 60.070 60.070 59.770 0.300 RESID 324 (R): CB 30.240 30.240 30.241 -0.001 RESID 324 (R): H 8.420 8.420 8.178 0.242 RESID 325 (S): N 117.170 117.170 115.449 1.721 RESID 325 (S): HA 4.370 4.370 4.237 0.133 RESID 325 (S): C 176.900 176.900 176.680 0.220 RESID 325 (S): CA 61.770 61.770 62.121 -0.351 RESID 325 (S): CB 63.050 63.050 62.882 0.168 RESID 325 (S): H 8.070 8.070 7.993 0.077 RESID 326 (L): N 122.110 122.110 123.679 -1.569 RESID 326 (L): HA 4.170 4.170 3.980 0.190 RESID 326 (L): C 180.130 180.130 178.685 1.445 RESID 326 (L): CA 57.810 57.810 57.751 0.060 RESID 326 (L): CB 41.810 41.810 41.615 0.195 RESID 326 (L): H 8.830 8.830 7.809 1.021 RESID 327 (K): N 121.730 121.730 119.143 2.587 RESID 327 (K): HA 4.000 4.000 3.847 0.153 RESID 327 (K): C 177.690 177.690 178.672 -0.982 RESID 327 (K): CA 59.350 59.350 59.656 -0.305 RESID 327 (K): CB 32.020 32.020 32.139 -0.119 RESID 327 (K): H 8.430 8.430 7.678 0.752 RESID 328 (Q): N 119.590 119.590 119.350 0.240 RESID 328 (Q): HA 4.080 4.080 4.042 0.038 RESID 328 (Q): C 177.960 177.960 178.457 -0.497 RESID 328 (Q): CA 58.810 58.810 58.818 -0.008 RESID 328 (Q): CB 28.350 28.350 28.654 -0.303 RESID 328 (Q): H 7.960 7.960 7.853 0.107 RESID 329 (L): N 119.180 119.180 120.885 -1.705 RESID 329 (L): HA 4.150 4.150 4.276 -0.126 RESID 329 (L): C 179.580 179.580 178.408 1.172 RESID 329 (L): CA 58.080 58.080 57.548 0.532 RESID 329 (L): CB 42.230 42.230 41.609 0.621 RESID 329 (L): H 8.100 8.100 7.971 0.129 RESID 330 (A): N 122.110 122.110 121.732 0.378 RESID 330 (A): HA 4.120 4.120 3.926 0.194 RESID 330 (A): C 180.530 180.530 179.531 0.999 RESID 330 (A): CA 55.170 55.170 55.502 -0.333 RESID 330 (A): CB 17.850 17.850 17.971 -0.121 RESID 330 (A): H 7.850 7.850 7.985 -0.135 RESID 331 (D): N 121.540 121.540 118.794 2.746 RESID 331 (D): HA 4.500 4.500 4.355 0.145 RESID 331 (D): C 179.080 179.080 178.409 0.671 RESID 331 (D): CA 57.480 57.480 57.383 0.097 RESID 331 (D): CB 40.040 40.040 40.173 -0.133 RESID 331 (D): H 8.460 8.460 7.895 0.565 RESID 332 (D): N 121.800 121.800 120.326 1.474 RESID 332 (D): HA 4.440 4.440 4.385 0.055 RESID 332 (D): C 179.100 179.100 178.596 0.504 RESID 332 (D): CA 57.550 57.550 57.315 0.235 RESID 332 (D): CB 40.210 40.210 40.500 -0.290 RESID 332 (D): H 8.760 8.760 8.088 0.672 RESID 333 (R): N 121.330 121.330 120.555 0.775 RESID 333 (R): HA 4.080 4.080 4.040 0.040 RESID 333 (R): C 178.180 178.180 178.570 -0.390 RESID 333 (R): CA 60.140 60.140 59.648 0.492 RESID 333 (R): CB 30.180 30.180 30.365 -0.185 RESID 333 (R): H 8.230 8.230 8.120 0.110 RESID 334 (T): N 116.080 116.080 116.596 -0.516 RESID 334 (T): HA 3.950 3.950 4.031 -0.081 RESID 334 (T): C 176.690 176.690 176.560 0.130 RESID 334 (T): CA 66.830 66.830 66.829 0.001 RESID 334 (T): CB 68.670 68.670 68.667 0.003 RESID 334 (T): H 8.070 8.070 7.858 0.212 RESID 335 (L): N 122.820 122.820 121.631 1.189 RESID 335 (L): HA 4.140 4.140 4.006 0.134 RESID 335 (L): C 180.040 180.040 178.727 1.313 RESID 335 (L): CA 57.860 57.860 57.796 0.064 RESID 335 (L): CB 41.890 41.890 41.584 0.306 RESID 335 (L): H 7.780 7.780 7.794 -0.014 RESID 336 (L): N 122.200 122.200 120.418 1.782 RESID 336 (L): HA 4.110 4.110 3.986 0.124 RESID 336 (L): C 179.360 179.360 178.610 0.750 RESID 336 (L): CA 58.030 58.030 58.019 0.011 RESID 336 (L): CB 42.040 42.040 41.855 0.185 RESID 336 (L): H 8.200 8.200 7.980 0.220 RESID 337 (M): N 117.140 117.140 117.999 -0.859 RESID 337 (M): HA 4.160 4.160 4.077 0.083 RESID 337 (M): C 177.000 177.000 178.271 -1.271 RESID 337 (M): CA 58.020 58.020 59.729 -1.709 RESID 337 (M): CB 31.960 31.960 32.395 -0.435 RESID 337 (M): H 8.340 8.340 7.942 0.398 RESID 338 (A): N 122.850 122.850 121.138 1.712 RESID 338 (A): HA 4.130 4.130 4.102 0.028 RESID 338 (A): C 180.420 180.420 179.614 0.806 RESID 338 (A): CA 55.050 55.050 55.141 -0.091 RESID 338 (A): CB 18.030 18.030 18.121 -0.091 RESID 338 (A): H 8.030 8.030 7.877 0.153 RESID 339 (G): N 107.140 107.140 107.202 -0.062 RESID 339 (G): C 175.240 175.240 176.262 -1.022 RESID 339 (G): CA 47.190 47.190 47.305 -0.115 RESID 339 (G): H 8.010 8.010 8.001 0.009 RESID 340 (V): N 121.560 121.560 122.550 -0.990 RESID 340 (V): HA 3.810 3.810 3.830 -0.020 RESID 340 (V): C 176.960 176.960 178.339 -1.379 RESID 340 (V): CA 65.770 65.770 64.567 1.203 RESID 340 (V): CB 31.920 31.920 30.839 1.081 RESID 340 (V): H 8.070 8.070 7.995 0.075 RESID 341 (S): N 112.890 112.890 115.776 -2.886 RESID 341 (S): HA 3.980 3.980 4.023 -0.043 RESID 341 (S): C 175.860 175.860 176.075 -0.215 RESID 341 (S): CA 61.430 61.430 62.151 -0.721 RESID 341 (S): CB 63.090 63.090 63.114 -0.024 RESID 341 (S): H 7.840 7.840 8.098 -0.258 RESID 342 (H): N 119.110 119.110 121.367 -2.257 RESID 342 (H): HA 3.930 3.930 4.278 -0.348 RESID 342 (H): C 177.780 177.780 177.170 0.610 RESID 342 (H): CA 59.360 59.360 60.067 -0.707 RESID 342 (H): CB 29.980 29.980 30.127 -0.147 RESID 342 (H): H 7.700 7.700 7.876 -0.176 RESID 343 (D): N 120.910 120.910 119.212 1.698 RESID 343 (D): HA 4.460 4.460 4.489 -0.029 RESID 343 (D): C 178.470 178.470 179.126 -0.656 RESID 343 (D): CA 57.280 57.280 57.251 0.029 RESID 343 (D): CB 39.910 39.910 40.575 -0.665 RESID 343 (D): H 8.740 8.740 8.058 0.682 RESID 344 (L): N 118.330 118.330 119.755 -1.425 RESID 344 (L): HA 4.210 4.210 4.134 0.076 RESID 344 (L): C 177.010 177.010 178.080 -1.070 RESID 344 (L): CA 56.900 56.900 56.679 0.221 RESID 344 (L): CB 43.220 43.220 41.744 1.476 RESID 344 (L): H 8.280 8.280 7.953 0.327 RESID 345 (R): N 114.530 114.530 118.808 -4.278 RESID 345 (R): HA 3.940 3.940 3.887 0.053 RESID 345 (R): C 178.840 178.840 177.891 0.949 RESID 345 (R): CA 59.550 59.550 59.690 -0.140 RESID 345 (R): CB 30.240 30.240 29.814 0.426 RESID 345 (R): H 7.470 7.470 7.823 -0.353 RESID 346 (T): N 115.740 115.740 115.431 0.309 RESID 346 (T): HA 4.380 4.380 4.215 0.165 RESID 346 (T): CA 66.650 66.650 67.968 -1.318 RESID 346 (T): CB 69.090 69.090 66.303 2.787 RESID 346 (T): H 7.590 7.590 7.493 0.097 RESID 347 (P): HA 3.960 3.960 4.283 -0.323 RESID 347 (P): CA 59.580 59.580 65.779 -6.199 RESID 347 (P): CB 31.380 31.380 31.230 0.150 RESID 348 (L): N 114.940 114.940 118.675 -3.735 RESID 348 (L): HA 3.950 3.950 3.946 0.004 RESID 348 (L): C 179.120 179.120 179.245 -0.125 RESID 348 (L): CA 58.450 58.450 58.179 0.271 RESID 348 (L): CB 41.360 41.360 41.548 -0.188 RESID 348 (L): H 6.890 6.890 7.529 -0.639 RESID 349 (T): N 116.280 116.280 115.265 1.015 RESID 349 (T): HA 3.930 3.930 3.890 0.040 RESID 349 (T): C 176.100 176.100 176.858 -0.758 RESID 349 (T): CA 66.760 66.760 66.573 0.187 RESID 349 (T): CB 68.770 68.770 68.508 0.262 RESID 349 (T): H 8.150 8.150 7.899 0.251 RESID 350 (R): N 121.320 121.320 121.189 0.131 RESID 350 (R): C 180.130 180.130 178.693 1.437 RESID 350 (R): CA 61.030 61.030 58.816 2.214 RESID 350 (R): CB 30.930 30.930 29.648 1.282 RESID 350 (R): H 7.550 7.550 7.731 -0.181 RESID 351 (I): N 122.390 122.390 119.738 2.652 RESID 351 (I): HA 3.720 3.720 3.684 0.036 RESID 351 (I): C 177.070 177.070 177.867 -0.797 RESID 351 (I): CA 65.960 65.960 65.060 0.900 RESID 351 (I): CB 37.600 37.600 37.366 0.234 RESID 351 (I): H 8.090 8.090 7.934 0.156 RESID 352 (R): N 120.450 120.450 121.081 -0.631 RESID 352 (R): CA 59.340 59.340 59.764 -0.424 RESID 352 (R): H 7.760 7.760 7.614 0.146 RESID 354 (A): HA 4.140 4.140 4.032 0.108 RESID 354 (A): C 180.620 180.620 179.965 0.655 RESID 354 (A): CA 55.150 55.150 54.799 0.351 RESID 354 (A): CB 17.860 17.860 18.845 -0.985 RESID 355 (T): N 107.520 107.520 112.900 -5.380 RESID 355 (T): HA 4.040 4.040 3.984 0.056 RESID 355 (T): C 177.250 177.250 177.053 0.197 RESID 355 (T): CA 65.160 65.160 65.766 -0.606 RESID 355 (T): CB 68.960 68.960 68.352 0.608 RESID 355 (T): H 7.970 7.970 7.977 -0.007 RESID 356 (E): N 120.490 120.490 121.380 -0.890 RESID 356 (E): HA 4.090 4.090 4.112 -0.022 RESID 356 (E): C 177.280 177.280 178.113 -0.833 RESID 356 (E): CA 58.020 58.020 58.502 -0.482 RESID 356 (E): CB 36.360 36.360 29.182 7.178 RESID 356 (E): H 7.390 7.390 7.824 -0.434 RESID 357 (M): N 115.660 115.660 116.035 -0.375 RESID 357 (M): CA 55.030 55.030 55.214 -0.184 RESID 357 (M): CB 32.660 32.660 33.472 -0.812 RESID 357 (M): H 7.500 7.500 7.493 0.007 RESID 358 (M): N 119.470 119.470 118.947 0.523 RESID 358 (M): HA 3.970 3.970 4.412 -0.442 RESID 358 (M): CA 57.260 57.260 55.618 1.642 RESID 358 (M): CB 33.940 33.940 33.345 0.595 RESID 358 (M): H 7.010 7.010 7.415 -0.405 RESID 362 (D): N 118.710 118.710 118.270 0.440 RESID 362 (D): HA 5.100 5.100 4.454 0.646 RESID 362 (D): C 176.740 176.740 176.300 0.440 RESID 362 (D): CA 53.680 53.680 52.907 0.773 RESID 362 (D): CB 40.930 40.930 41.167 -0.237 RESID 362 (D): H 7.620 7.620 7.415 0.205 RESID 363 (G): N 110.380 110.380 108.890 1.490 RESID 363 (G): CA 47.880 47.880 47.576 0.304 RESID 363 (G): H 7.930 7.930 8.093 -0.163 RESID 364 (Y): HA 4.690 4.690 4.650 0.040 RESID 364 (Y): C 177.610 177.610 177.593 0.017 RESID 364 (Y): CA 58.360 58.360 58.429 -0.069 RESID 364 (Y): CB 41.800 41.800 36.805 4.995 RESID 365 (L): N 123.910 123.910 121.305 2.605 RESID 365 (L): HA 3.920 3.920 3.944 -0.024 RESID 365 (L): C 178.180 178.180 178.896 -0.716 RESID 365 (L): CA 56.730 56.730 57.224 -0.494 RESID 365 (L): CB 41.930 41.930 41.485 0.445 RESID 365 (L): H 7.090 7.090 7.154 -0.064 RESID 366 (A): N 122.990 122.990 121.748 1.242 RESID 366 (A): HA 3.840 3.840 3.949 -0.109 RESID 366 (A): C 179.610 179.610 179.729 -0.119 RESID 366 (A): CA 55.240 55.240 54.937 0.303 RESID 366 (A): CB 18.420 18.420 18.242 0.178 RESID 366 (A): H 7.880 7.880 7.582 0.298 RESID 367 (E): N 116.920 116.920 118.673 -1.753 RESID 367 (E): HA 4.010 4.010 3.926 0.084 RESID 367 (E): CA 59.420 59.420 59.583 -0.163 RESID 367 (E): CB 29.620 29.620 29.597 0.023 RESID 367 (E): H 8.110 8.110 8.193 -0.083 RESID 368 (S): N 115.550 115.550 116.306 -0.756 RESID 368 (S): HA 4.010 4.010 4.202 -0.192 RESID 368 (S): C 176.360 176.360 176.674 -0.314 RESID 368 (S): CA 61.780 61.780 62.353 -0.573 RESID 368 (S): CB 63.080 63.080 62.990 0.090 RESID 368 (S): H 7.530 7.530 7.861 -0.331 RESID 369 (I): N 121.690 121.690 122.682 -0.992 RESID 369 (I): HA 3.820 3.820 3.954 -0.134 RESID 369 (I): CA 65.470 65.470 64.839 0.631 RESID 369 (I): CB 38.110 38.110 37.650 0.460 RESID 369 (I): H 8.380 8.380 7.813 0.567 RESID 370 (N): N 117.610 117.610 118.244 -0.634 RESID 370 (N): HA 4.320 4.320 4.376 -0.056 RESID 370 (N): CA 57.520 57.520 56.588 0.932 RESID 370 (N): CB 38.570 38.570 37.915 0.655 RESID 370 (N): H 8.240 8.240 8.123 0.117 RESID 371 (K): N 121.310 121.310 120.588 0.722 RESID 371 (K): H 7.930 7.930 7.866 0.064 RESID 372 (D): C 179.300 179.300 178.939 0.361 RESID 373 (I): N 122.910 122.910 120.379 2.531 RESID 373 (I): HA 3.630 3.630 3.628 0.002 RESID 373 (I): C 178.330 178.330 178.023 0.307 RESID 373 (I): CA 65.050 65.050 65.335 -0.285 RESID 373 (I): CB 37.010 37.010 37.758 -0.748 RESID 373 (I): H 8.690 8.690 7.900 0.790 RESID 374 (E): N 120.310 120.310 119.257 1.053 RESID 374 (E): HA 4.120 4.120 3.985 0.135 RESID 374 (E): C 179.740 179.740 179.453 0.287 RESID 374 (E): CA 59.570 59.570 59.631 -0.061 RESID 374 (E): CB 28.910 28.910 28.913 -0.003 RESID 374 (E): H 8.030 8.030 7.885 0.145 RESID 375 (E): N 121.960 121.960 119.968 1.992 RESID 375 (E): HA 4.140 4.140 4.073 0.067 RESID 375 (E): C 178.810 178.810 178.806 0.004 RESID 375 (E): CA 59.830 59.830 59.126 0.704 RESID 375 (E): CB 29.220 29.220 29.451 -0.231 RESID 375 (E): H 8.050 8.050 7.991 0.059 RESID 376 (C): N 117.240 117.240 118.379 -1.139 RESID 376 (C): HA 3.980 3.980 4.025 -0.045 RESID 376 (C): CA 64.720 64.720 63.958 0.762 RESID 376 (C): CB 27.120 27.120 27.849 -0.729 RESID 376 (C): H 8.140 8.140 8.010 0.130 RESID 377 (N): N 117.140 117.140 118.257 -1.117 RESID 377 (N): HA 4.200 4.200 4.451 -0.251 RESID 377 (N): C 179.750 179.750 177.238 2.512 RESID 377 (N): CA 56.570 56.570 55.982 0.588 RESID 377 (N): CB 38.420 38.420 38.238 0.182 RESID 377 (N): H 8.450 8.450 8.103 0.347 RESID 378 (A): N 122.800 122.800 122.884 -0.084 RESID 378 (A): HA 4.130 4.130 4.097 0.033 RESID 378 (A): C 180.510 180.510 179.822 0.688 RESID 378 (A): CA 55.120 55.120 55.051 0.069 RESID 378 (A): CB 17.960 17.960 18.303 -0.343 RESID 378 (A): H 8.050 8.050 7.791 0.259 RESID 379 (I): N 120.320 120.320 119.269 1.051 RESID 379 (I): HA 3.810 3.810 3.618 0.192 RESID 379 (I): CA 64.560 64.560 65.657 -1.097 RESID 379 (I): CB 38.080 38.080 37.913 0.167 RESID 379 (I): H 7.990 7.990 7.686 0.304 RESID 381 (E): N 118.800 118.800 119.819 -1.019 RESID 381 (E): HA 3.970 3.970 3.929 0.041 RESID 381 (E): C 178.440 178.440 178.813 -0.373 RESID 381 (E): CA 59.260 59.260 59.752 -0.492 RESID 381 (E): CB 29.570 29.570 29.443 0.127 RESID 381 (E): H 8.080 8.080 8.088 -0.008 RESID 382 (Q): N 117.000 117.000 119.181 -2.181 RESID 382 (Q): HA 4.050 4.050 4.106 -0.056 RESID 382 (Q): C 177.550 177.550 178.416 -0.866 RESID 382 (Q): CA 58.090 58.090 58.896 -0.806 RESID 382 (Q): CB 31.560 31.560 28.657 2.903 RESID 382 (Q): H 7.690 7.690 8.015 -0.325 RESID 383 (F): N 118.670 118.670 120.725 -2.055 RESID 383 (F): HA 4.490 4.490 4.222 0.268 RESID 383 (F): C 176.570 176.570 177.425 -0.855 RESID 383 (F): CA 59.700 59.700 61.331 -1.631 RESID 383 (F): CB 39.310 39.310 39.078 0.232 RESID 383 (F): H 7.990 7.990 7.885 0.105 RESID 384 (I): N 117.450 117.450 119.408 -1.958 RESID 384 (I): HA 3.730 3.730 3.555 0.175 RESID 384 (I): C 177.450 177.450 177.899 -0.449 RESID 384 (I): CA 63.570 63.570 65.178 -1.608 RESID 384 (I): CB 37.630 37.630 37.698 -0.068 RESID 384 (I): H 7.900 7.900 7.826 0.074 RESID 385 (D): N 119.220 119.220 120.857 -1.637 RESID 385 (D): HA 4.450 4.450 4.544 -0.094 RESID 385 (D): C 177.690 177.690 178.120 -0.430 RESID 385 (D): CA 56.370 56.370 56.958 -0.588 RESID 385 (D): CB 41.000 41.000 40.944 0.056 RESID 385 (D): H 7.730 7.730 7.935 -0.205 RESID 386 (Y): N 117.910 117.910 118.926 -1.016 RESID 386 (Y): HA 4.480 4.480 4.212 0.268 RESID 386 (Y): C 176.320 176.320 176.925 -0.605 RESID 386 (Y): CA 58.650 58.650 60.684 -2.034 RESID 386 (Y): CB 38.660 38.660 38.993 -0.333 RESID 386 (Y): H 7.730 7.730 7.763 -0.033 RESID 387 (L): N 120.380 120.380 117.065 3.315 RESID 387 (L): HA 4.210 4.210 4.148 0.062 RESID 387 (L): C 175.900 175.900 177.689 -1.789 RESID 387 (L): CA 55.240 55.240 56.352 -1.112 RESID 387 (L): CB 42.100 42.100 42.581 -0.481 RESID 387 (L): H 7.600 7.600 7.586 0.014 N HA C CA CB H RESID 283 (P): ----- -0.255 ----- 0.427 -0.276 ----- RESID 284 (I): -3.707 -0.148 ----- -0.311 -0.934 0.339 RESID 286 (E): ----- ----- 1.395 0.166 -0.180 ----- RESID 287 (L): 0.784 0.084 -0.860 0.100 -0.535 0.225 RESID 288 (S): 1.956 -0.170 -1.026 0.750 -0.058 0.222 RESID 289 (N): -1.029 -0.204 0.122 0.158 0.175 0.424 RESID 290 (T): -0.114 -0.115 -0.441 0.511 -0.484 0.002 RESID 291 (F): 1.276 -0.127 -0.552 0.772 0.136 0.521 RESID 292 (D): -0.742 -0.119 -0.443 -0.050 -0.159 0.116 RESID 293 (K): -1.539 0.016 0.512 -0.160 -0.251 -0.182 RESID 294 (I): 2.142 -0.154 0.765 -0.101 0.343 -0.213 RESID 295 (A): 1.016 -0.261 -0.093 -0.174 -0.473 0.673 RESID 296 (E): -1.846 -0.016 -0.257 0.184 0.019 -0.537 RESID 297 (G): -1.181 ----- -0.287 -0.049 ----- -0.105 RESID 298 (N): 0.914 -0.022 -1.140 0.434 -1.414 0.129 RESID 299 (L): -5.294 -0.268 -0.631 -0.058 -0.188 -0.533 RESID 300 (E): -3.019 -0.077 -0.819 -0.826 -0.737 -0.306 RESID 301 (A): -0.504 -0.229 -1.769 0.353 -0.805 -0.784 RESID 302 (E): -0.883 -0.291 0.285 0.328 -1.116 -0.343 RESID 303 (V): 6.714 0.076 ----- 0.265 -0.115 0.524 RESID 304 (P): ----- 0.047 ----- 0.096 -0.383 ----- RESID 305 (H): -9.620 0.008 -2.462 0.617 0.331 -0.645 RESID 306 (Q): -3.536 0.058 ----- -0.218 1.833 -0.130 RESID 307 (N): -0.665 -0.124 0.574 -0.366 -0.677 0.094 RESID 308 (R): -1.645 0.169 ----- 0.089 1.965 -0.547 RESID 309 (A): ----- 0.254 -0.414 -1.366 -0.306 ----- RESID 310 (D): -1.335 0.053 -0.368 -0.696 0.931 -0.299 RESID 311 (E): 1.513 0.064 -0.783 ----- ----- 0.918 RESID 312 (I): -0.337 -0.172 -0.498 -0.803 -1.654 -0.023 RESID 313 (G): -0.653 ----- 0.186 -0.272 ----- -0.448 RESID 314 (I): -0.937 -0.048 10.322 0.000 -0.393 -0.011 RESID 315 (L): 0.742 0.208 0.122 -0.204 0.027 -0.285 RESID 316 (A): 1.496 -0.083 -0.015 0.572 1.478 0.690 RESID 317 (K): -2.204 0.017 0.668 1.010 0.448 0.490 RESID 318 (S): 2.277 0.212 0.247 0.111 0.057 0.295 RESID 319 (I): 3.435 0.059 -0.324 -0.005 -0.536 0.675 RESID 320 (E): 2.727 0.696 -0.474 -1.214 -1.255 0.023 RESID 321 (R): -0.087 -0.092 -0.588 0.945 -0.130 0.223 RESID 322 (L): 0.661 0.152 -0.695 0.228 -0.865 -0.011 RESID 323 (R): 3.389 -0.192 -0.540 0.905 0.377 0.969 RESID 324 (R): -3.392 -0.068 1.163 0.300 -0.001 0.242 RESID 325 (S): 1.721 0.133 0.220 -0.351 0.168 0.077 RESID 326 (L): -1.569 0.190 1.445 0.060 0.195 1.021 RESID 327 (K): 2.587 0.153 -0.982 -0.305 -0.119 0.752 RESID 328 (Q): 0.240 0.038 -0.497 -0.008 -0.303 0.107 RESID 329 (L): -1.705 -0.126 1.172 0.532 0.621 0.129 RESID 330 (A): 0.378 0.194 0.999 -0.333 -0.121 -0.135 RESID 331 (D): 2.746 0.145 0.671 0.097 -0.133 0.565 RESID 332 (D): 1.474 0.055 0.504 0.235 -0.290 0.672 RESID 333 (R): 0.775 0.040 -0.390 0.492 -0.185 0.110 RESID 334 (T): -0.516 -0.081 0.130 0.001 0.003 0.212 RESID 335 (L): 1.189 0.134 1.313 0.064 0.306 -0.014 RESID 336 (L): 1.782 0.124 0.750 0.011 0.185 0.220 RESID 337 (M): -0.859 0.083 -1.271 -1.709 -0.435 0.398 RESID 338 (A): 1.712 0.028 0.806 -0.091 -0.091 0.153 RESID 339 (G): -0.062 ----- -1.022 -0.115 ----- 0.009 RESID 340 (V): -0.990 -0.020 -1.379 1.203 1.081 0.075 RESID 341 (S): -2.886 -0.043 -0.215 -0.721 -0.024 -0.258 RESID 342 (H): -2.257 -0.348 0.610 -0.707 -0.147 -0.176 RESID 343 (D): 1.698 -0.029 -0.656 0.029 -0.665 0.682 RESID 344 (L): -1.425 0.076 -1.070 0.221 1.476 0.327 RESID 345 (R): -4.278 0.053 0.949 -0.140 0.426 -0.353 RESID 346 (T): 0.309 0.165 ----- -1.318 2.787 0.097 RESID 347 (P): ----- -0.323 ----- -6.199 0.150 ----- RESID 348 (L): -3.735 0.004 -0.125 0.271 -0.188 -0.639 RESID 349 (T): 1.015 0.040 -0.758 0.187 0.262 0.251 RESID 350 (R): 0.131 ----- 1.437 2.214 1.282 -0.181 RESID 351 (I): 2.652 0.036 -0.797 0.900 0.234 0.156 RESID 352 (R): -0.631 ----- ----- -0.424 ----- 0.146 RESID 354 (A): ----- 0.108 0.655 0.351 -0.985 ----- RESID 355 (T): -5.380 0.056 0.197 -0.606 0.608 -0.007 RESID 356 (E): -0.890 -0.022 -0.833 -0.482 7.178 -0.434 RESID 357 (M): -0.375 ----- ----- -0.184 -0.812 0.007 RESID 358 (M): 0.523 -0.442 ----- 1.642 0.595 -0.405 RESID 362 (D): 0.440 0.646 0.440 0.773 -0.237 0.205 RESID 363 (G): 1.490 ----- ----- 0.304 ----- -0.163 RESID 364 (Y): ----- 0.040 0.017 -0.069 4.995 ----- RESID 365 (L): 2.605 -0.024 -0.716 -0.494 0.445 -0.064 RESID 366 (A): 1.242 -0.109 -0.119 0.303 0.178 0.298 RESID 367 (E): -1.753 0.084 ----- -0.163 0.023 -0.083 RESID 368 (S): -0.756 -0.192 -0.314 -0.573 0.090 -0.331 RESID 369 (I): -0.992 -0.134 ----- 0.631 0.460 0.567 RESID 370 (N): -0.634 -0.056 ----- 0.932 0.655 0.117 RESID 371 (K): 0.722 ----- ----- ----- ----- 0.064 RESID 372 (D): ----- ----- 0.361 ----- ----- ----- RESID 373 (I): 2.531 0.002 0.307 -0.285 -0.748 0.790 RESID 374 (E): 1.053 0.135 0.287 -0.061 -0.003 0.145 RESID 375 (E): 1.992 0.067 0.004 0.704 -0.231 0.059 RESID 376 (C): -1.139 -0.045 ----- 0.762 -0.729 0.130 RESID 377 (N): -1.117 -0.251 2.512 0.588 0.182 0.347 RESID 378 (A): -0.084 0.033 0.688 0.069 -0.343 0.259 RESID 379 (I): 1.051 0.192 ----- -1.097 0.167 0.304 RESID 381 (E): -1.019 0.041 -0.373 -0.492 0.127 -0.008 RESID 382 (Q): -2.181 -0.056 -0.866 -0.806 2.903 -0.325 RESID 383 (F): -2.055 0.268 -0.855 -1.631 0.232 0.105 RESID 384 (I): -1.958 0.175 -0.449 -1.608 -0.068 0.074 RESID 385 (D): -1.637 -0.094 -0.430 -0.588 0.056 -0.205 RESID 386 (Y): -1.016 0.268 -0.605 -2.034 -0.333 -0.033 RESID 387 (L): 3.315 0.062 -1.789 -1.112 -0.481 0.014 DATA CS_STAT_INFO N RMS: 2.277 ppm Count: 91 Average Difference: 0.217 +/- 2.279 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 98 Average Difference: -0.039 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.420 ppm Count: 81 Average Difference: -0.010 +/- 1.429 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 97 Average Difference: 0.118 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 92 Average Difference: -0.165 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 91 Average Difference: -0.090 +/- 0.374 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.107 0.263 RESID 281 (T): CA 62.690 62.690 65.055 -2.365 RESID 281 (T): CB 69.730 69.730 68.153 1.577 RESID 283 (P): HA 4.170 4.170 4.114 0.056 RESID 283 (P): CA 66.080 66.080 65.632 0.449 RESID 283 (P): CB 30.910 30.910 31.207 -0.297 RESID 284 (I): N 115.300 115.300 118.882 -3.582 RESID 284 (I): HA 3.570 3.570 3.714 -0.144 RESID 284 (I): CA 64.830 64.830 65.182 -0.352 RESID 284 (I): CB 36.880 36.880 37.810 -0.930 RESID 284 (I): H 7.600 7.600 7.232 0.368 RESID 286 (E): C 180.810 180.810 179.367 1.443 RESID 286 (E): CA 59.930 59.930 59.847 0.083 RESID 286 (E): CB 29.550 29.550 29.918 -0.368 RESID 287 (L): N 120.740 120.740 119.371 1.369 RESID 287 (L): HA 4.110 4.110 4.084 0.026 RESID 287 (L): C 178.410 178.410 179.396 -0.986 RESID 287 (L): CA 58.100 58.100 57.948 0.152 RESID 287 (L): CB 41.370 41.370 41.917 -0.547 RESID 287 (L): H 8.520 8.520 8.471 0.049 RESID 288 (S): N 118.110 118.110 115.810 2.300 RESID 288 (S): HA 4.100 4.100 4.273 -0.173 RESID 288 (S): C 175.880 175.880 177.060 -1.180 RESID 288 (S): CA 62.700 62.700 62.051 0.649 RESID 288 (S): CB 62.860 62.860 62.833 0.027 RESID 288 (S): H 8.510 8.510 8.290 0.220 RESID 289 (N): N 119.190 119.190 121.574 -2.384 RESID 289 (N): HA 4.550 4.550 4.778 -0.228 RESID 289 (N): C 177.970 177.970 178.021 -0.051 RESID 289 (N): CA 56.080 56.080 56.015 0.065 RESID 289 (N): CB 38.410 38.410 38.108 0.303 RESID 289 (N): H 8.430 8.430 8.017 0.413 RESID 290 (T): N 118.080 118.080 118.225 -0.145 RESID 290 (T): HA 3.890 3.890 3.996 -0.106 RESID 290 (T): C 175.800 175.800 176.251 -0.451 RESID 290 (T): CA 67.860 67.860 67.305 0.555 RESID 290 (T): CB 68.140 68.140 68.616 -0.476 RESID 290 (T): H 7.920 7.920 7.880 0.040 RESID 291 (F): N 122.120 122.120 120.788 1.332 RESID 291 (F): HA 4.010 4.010 4.143 -0.133 RESID 291 (F): C 176.820 176.820 177.358 -0.538 RESID 291 (F): CA 62.940 62.940 62.130 0.810 RESID 291 (F): CB 38.690 38.690 38.557 0.133 RESID 291 (F): H 8.660 8.660 8.167 0.493 RESID 292 (D): N 118.920 118.920 119.595 -0.675 RESID 292 (D): HA 4.290 4.290 4.415 -0.125 RESID 292 (D): C 178.560 178.560 178.971 -0.411 RESID 292 (D): CA 57.720 57.720 57.738 -0.018 RESID 292 (D): CB 40.090 40.090 40.193 -0.103 RESID 292 (D): H 8.240 8.240 8.088 0.152 RESID 293 (K): N 118.360 118.360 119.463 -1.103 RESID 293 (K): HA 4.080 4.080 4.140 -0.060 RESID 293 (K): C 179.610 179.610 178.933 0.677 RESID 293 (K): CA 59.330 59.330 58.631 0.699 RESID 293 (K): CB 32.270 32.270 32.242 0.028 RESID 293 (K): H 7.510 7.510 7.625 -0.115 RESID 294 (I): N 122.110 122.110 119.618 2.492 RESID 294 (I): HA 3.610 3.610 3.743 -0.133 RESID 294 (I): C 179.460 179.460 178.657 0.803 RESID 294 (I): CA 65.020 65.020 65.263 -0.243 RESID 294 (I): CB 38.150 38.150 37.671 0.479 RESID 294 (I): H 7.830 7.830 8.014 -0.184 RESID 295 (A): N 123.760 123.760 122.693 1.067 RESID 295 (A): HA 3.850 3.850 4.121 -0.271 RESID 295 (A): C 178.980 178.980 178.992 -0.012 RESID 295 (A): CA 54.770 54.770 54.910 -0.140 RESID 295 (A): CB 17.810 17.810 18.346 -0.536 RESID 295 (A): H 8.850 8.850 8.186 0.664 RESID 296 (E): N 115.640 115.640 116.233 -0.593 RESID 296 (E): HA 4.260 4.260 4.327 -0.067 RESID 296 (E): C 176.660 176.660 176.769 -0.109 RESID 296 (E): CA 56.290 56.290 55.864 0.426 RESID 296 (E): CB 29.830 29.830 29.768 0.062 RESID 296 (E): H 7.480 7.480 7.756 -0.276 RESID 297 (G): N 106.840 106.840 108.537 -1.697 RESID 297 (G): C 173.990 173.990 174.434 -0.444 RESID 297 (G): CA 45.090 45.090 45.530 -0.440 RESID 297 (G): H 7.830 7.830 7.937 -0.107 RESID 298 (N): N 119.860 119.860 118.721 1.139 RESID 298 (N): HA 4.890 4.890 4.852 0.038 RESID 298 (N): C 174.460 174.460 175.352 -0.892 RESID 298 (N): CA 51.670 51.670 51.267 0.403 RESID 298 (N): CB 36.830 36.830 38.106 -1.276 RESID 298 (N): H 8.190 8.190 8.078 0.112 RESID 299 (L): N 120.360 120.360 125.914 -5.554 RESID 299 (L): HA 4.120 4.120 4.327 -0.207 RESID 299 (L): C 176.110 176.110 176.981 -0.871 RESID 299 (L): CA 55.140 55.140 55.500 -0.360 RESID 299 (L): CB 41.060 41.060 41.488 -0.428 RESID 299 (L): H 7.960 7.960 8.493 -0.533 RESID 300 (E): N 115.540 115.540 119.803 -4.263 RESID 300 (E): HA 4.220 4.220 4.210 0.011 RESID 300 (E): C 176.020 176.020 176.344 -0.324 RESID 300 (E): CA 55.320 55.320 56.663 -1.343 RESID 300 (E): CB 29.410 29.410 30.049 -0.639 RESID 300 (E): H 7.820 7.820 8.253 -0.433 RESID 301 (A): N 123.500 123.500 123.552 -0.052 RESID 301 (A): HA 3.960 3.960 4.215 -0.255 RESID 301 (A): C 175.350 175.350 176.823 -1.473 RESID 301 (A): CA 52.540 52.540 52.216 0.324 RESID 301 (A): CB 18.860 18.860 19.537 -0.677 RESID 301 (A): H 6.790 6.790 7.641 -0.851 RESID 302 (E): N 120.330 120.330 122.447 -2.117 RESID 302 (E): HA 4.150 4.150 4.380 -0.230 RESID 302 (E): C 176.420 176.420 176.181 0.239 RESID 302 (E): CA 55.560 55.560 55.361 0.199 RESID 302 (E): CB 30.330 30.330 30.694 -0.364 RESID 302 (E): H 7.930 7.930 8.298 -0.368 RESID 303 (V): N 128.340 128.340 121.859 6.481 RESID 303 (V): HA 4.270 4.270 4.132 0.138 RESID 303 (V): CA 60.370 60.370 60.252 0.118 RESID 303 (V): CB 32.210 32.210 31.609 0.601 RESID 303 (V): H 8.800 8.800 8.457 0.343 RESID 304 (P): HA 4.480 4.480 4.474 0.006 RESID 304 (P): CA 62.680 62.680 62.490 0.190 RESID 304 (P): CB 32.190 32.190 32.629 -0.439 RESID 305 (H): N 103.700 103.700 113.554 -9.854 RESID 305 (H): HA 4.240 4.240 4.227 0.013 RESID 305 (H): C 174.430 174.430 176.891 -2.461 RESID 305 (H): CA 58.230 58.230 57.425 0.805 RESID 305 (H): CB 27.640 27.640 27.166 0.474 RESID 305 (H): H 7.740 7.740 8.418 -0.678 RESID 306 (Q): N 114.530 114.530 118.539 -4.009 RESID 306 (Q): HA 4.070 4.070 4.023 0.047 RESID 306 (Q): CA 58.460 58.460 58.483 -0.023 RESID 306 (Q): CB 30.590 30.590 28.543 2.047 RESID 306 (Q): H 8.000 8.000 8.256 -0.256 RESID 307 (N): N 113.090 113.090 114.358 -1.268 RESID 307 (N): HA 4.690 4.690 4.722 -0.032 RESID 307 (N): C 175.530 175.530 175.016 0.514 RESID 307 (N): CA 52.730 52.730 53.179 -0.449 RESID 307 (N): CB 37.630 37.630 38.715 -1.085 RESID 307 (N): H 8.330 8.330 8.132 0.198 RESID 308 (R): N 119.530 119.530 120.088 -0.558 RESID 308 (R): HA 4.540 4.540 4.285 0.255 RESID 308 (R): CA 56.810 56.810 56.786 0.024 RESID 308 (R): CB 33.160 33.160 31.073 2.087 RESID 308 (R): H 7.140 7.140 7.671 -0.531 RESID 309 (A): HA 4.560 4.560 4.332 0.228 RESID 309 (A): C 176.610 176.610 176.964 -0.354 RESID 309 (A): CA 51.270 51.270 52.445 -1.175 RESID 309 (A): CB 18.860 18.860 19.337 -0.476 RESID 310 (D): N 117.610 117.610 119.110 -1.500 RESID 310 (D): HA 4.700 4.700 4.648 0.052 RESID 310 (D): C 176.680 176.680 177.061 -0.381 RESID 310 (D): CA 52.190 52.190 52.883 -0.693 RESID 310 (D): CB 41.620 41.620 40.677 0.943 RESID 310 (D): H 7.420 7.420 7.716 -0.296 RESID 311 (E): N 119.000 119.000 117.371 1.629 RESID 311 (E): HA 4.120 4.120 4.060 0.060 RESID 311 (E): C 177.840 177.840 178.609 -0.769 RESID 311 (E): H 9.640 9.640 8.722 0.918 RESID 312 (I): N 119.390 119.390 119.808 -0.418 RESID 312 (I): HA 3.570 3.570 3.751 -0.181 RESID 312 (I): C 177.330 177.330 177.812 -0.482 RESID 312 (I): CA 63.630 63.630 64.462 -0.832 RESID 312 (I): CB 35.890 35.890 37.585 -1.695 RESID 312 (I): H 7.400 7.400 7.491 -0.091 RESID 313 (G): N 107.930 107.930 108.588 -0.658 RESID 313 (G): C 176.100 176.100 175.920 0.180 RESID 313 (G): CA 47.020 47.020 47.301 -0.281 RESID 313 (G): H 7.480 7.480 7.911 -0.431 RESID 314 (I): N 121.610 121.610 122.570 -0.960 RESID 314 (I): HA 3.630 3.630 3.679 -0.049 RESID 314 (I): C 187.930 187.930 177.580 10.350 RESID 314 (I): CA 65.020 65.020 65.051 -0.031 RESID 314 (I): CB 37.570 37.570 37.984 -0.414 RESID 314 (I): H 7.570 7.570 7.551 0.019 RESID 315 (L): N 121.650 121.650 120.790 0.860 RESID 315 (L): HA 4.170 4.170 3.970 0.200 RESID 315 (L): C 178.460 178.460 178.354 0.106 RESID 315 (L): CA 57.790 57.790 57.903 -0.113 RESID 315 (L): CB 41.540 41.540 41.511 0.029 RESID 315 (L): H 7.580 7.580 7.849 -0.269 RESID 316 (A): N 122.590 122.590 121.265 1.325 RESID 316 (A): HA 3.810 3.810 3.898 -0.088 RESID 316 (A): C 179.600 179.600 179.588 0.012 RESID 316 (A): CA 55.880 55.880 55.315 0.566 RESID 316 (A): CB 19.650 19.650 18.173 1.477 RESID 316 (A): H 8.790 8.790 8.162 0.628 RESID 317 (K): N 116.630 116.630 118.793 -2.163 RESID 317 (K): HA 3.930 3.930 3.913 0.017 RESID 317 (K): C 179.780 179.780 179.131 0.649 RESID 317 (K): CA 60.540 60.540 59.565 0.975 RESID 317 (K): CB 32.670 32.670 32.176 0.494 RESID 317 (K): H 8.500 8.500 7.913 0.587 RESID 318 (S): N 118.440 118.440 116.233 2.207 RESID 318 (S): HA 4.400 4.400 4.168 0.232 RESID 318 (S): C 176.730 176.730 176.640 0.090 RESID 318 (S): CA 62.450 62.450 62.184 0.266 RESID 318 (S): CB 62.980 62.980 63.050 -0.070 RESID 318 (S): H 8.070 8.070 7.693 0.377 RESID 319 (I): N 125.300 125.300 121.782 3.518 RESID 319 (I): HA 3.570 3.570 3.551 0.019 RESID 319 (I): C 177.190 177.190 177.496 -0.306 RESID 319 (I): CA 65.220 65.220 65.230 -0.010 RESID 319 (I): CB 37.120 37.120 37.653 -0.533 RESID 319 (I): H 8.250 8.250 7.576 0.674 RESID 320 (E): N 122.800 122.800 120.230 2.570 RESID 320 (E): HA 4.570 4.570 3.903 0.667 RESID 320 (E): C 177.880 177.880 178.680 -0.800 RESID 320 (E): CA 58.270 58.270 59.276 -1.006 RESID 320 (E): CB 27.940 27.940 29.098 -1.158 RESID 320 (E): H 8.090 8.090 8.095 -0.005 RESID 321 (R): N 119.530 119.530 119.379 0.151 RESID 321 (R): HA 3.960 3.960 4.030 -0.070 RESID 321 (R): C 178.090 178.090 178.940 -0.850 RESID 321 (R): CA 60.230 60.230 59.280 0.950 RESID 321 (R): CB 30.060 30.060 30.104 -0.044 RESID 321 (R): H 7.980 7.980 7.817 0.163 RESID 322 (L): N 121.220 121.220 121.416 -0.196 RESID 322 (L): HA 4.220 4.220 4.067 0.153 RESID 322 (L): C 177.870 177.870 178.470 -0.600 RESID 322 (L): CA 58.130 58.130 57.764 0.366 RESID 322 (L): CB 40.970 40.970 41.812 -0.842 RESID 322 (L): H 7.910 7.910 7.932 -0.022 RESID 323 (R): N 122.150 122.150 118.609 3.541 RESID 323 (R): HA 3.650 3.650 3.846 -0.196 RESID 323 (R): C 177.910 177.910 178.481 -0.571 RESID 323 (R): CA 60.830 60.830 59.914 0.916 RESID 323 (R): CB 30.530 30.530 30.165 0.365 RESID 323 (R): H 9.060 9.060 8.154 0.906 RESID 324 (R): N 115.770 115.770 119.051 -3.281 RESID 324 (R): HA 3.890 3.890 4.000 -0.110 RESID 324 (R): C 179.520 179.520 178.397 1.123 RESID 324 (R): CA 60.070 60.070 59.666 0.404 RESID 324 (R): CB 30.240 30.240 30.246 -0.006 RESID 324 (R): H 8.420 8.420 8.176 0.244 RESID 325 (S): N 117.170 117.170 115.460 1.710 RESID 325 (S): HA 4.370 4.370 4.208 0.162 RESID 325 (S): C 176.900 176.900 176.744 0.156 RESID 325 (S): CA 61.770 61.770 61.425 0.345 RESID 325 (S): CB 63.050 63.050 62.979 0.071 RESID 325 (S): H 8.070 8.070 8.010 0.060 RESID 326 (L): N 122.110 122.110 123.348 -1.238 RESID 326 (L): HA 4.170 4.170 3.966 0.204 RESID 326 (L): C 180.130 180.130 178.691 1.439 RESID 326 (L): CA 57.810 57.810 57.850 -0.040 RESID 326 (L): CB 41.810 41.810 41.687 0.123 RESID 326 (L): H 8.830 8.830 7.827 1.003 RESID 327 (K): N 121.730 121.730 119.115 2.615 RESID 327 (K): HA 4.000 4.000 3.845 0.155 RESID 327 (K): C 177.690 177.690 178.674 -0.984 RESID 327 (K): CA 59.350 59.350 59.628 -0.278 RESID 327 (K): CB 32.020 32.020 32.134 -0.114 RESID 327 (K): H 8.430 8.430 7.691 0.739 RESID 328 (Q): N 119.590 119.590 119.382 0.208 RESID 328 (Q): HA 4.080 4.080 4.041 0.039 RESID 328 (Q): C 177.960 177.960 178.435 -0.475 RESID 328 (Q): CA 58.810 58.810 58.820 -0.010 RESID 328 (Q): CB 28.350 28.350 28.668 -0.318 RESID 328 (Q): H 7.960 7.960 7.905 0.055 RESID 329 (L): N 119.180 119.180 120.645 -1.465 RESID 329 (L): HA 4.150 4.150 4.018 0.132 RESID 329 (L): C 179.580 179.580 178.306 1.274 RESID 329 (L): CA 58.080 58.080 57.728 0.352 RESID 329 (L): CB 42.230 42.230 41.551 0.679 RESID 329 (L): H 8.100 8.100 7.959 0.141 RESID 330 (A): N 122.110 122.110 121.718 0.392 RESID 330 (A): HA 4.120 4.120 3.924 0.196 RESID 330 (A): C 180.530 180.530 179.532 0.998 RESID 330 (A): CA 55.170 55.170 55.483 -0.313 RESID 330 (A): CB 17.850 17.850 17.976 -0.126 RESID 330 (A): H 7.850 7.850 7.963 -0.113 RESID 331 (D): N 121.540 121.540 118.830 2.710 RESID 331 (D): HA 4.500 4.500 4.342 0.158 RESID 331 (D): C 179.080 179.080 178.407 0.673 RESID 331 (D): CA 57.480 57.480 57.407 0.073 RESID 331 (D): CB 40.040 40.040 40.257 -0.217 RESID 331 (D): H 8.460 8.460 7.894 0.566 RESID 332 (D): N 121.800 121.800 120.449 1.351 RESID 332 (D): HA 4.440 4.440 4.395 0.045 RESID 332 (D): C 179.100 179.100 178.266 0.834 RESID 332 (D): CA 57.550 57.550 57.038 0.512 RESID 332 (D): CB 40.210 40.210 41.157 -0.947 RESID 332 (D): H 8.760 8.760 8.010 0.750 RESID 333 (R): N 121.330 121.330 119.274 2.056 RESID 333 (R): HA 4.080 4.080 4.032 0.048 RESID 333 (R): C 178.180 178.180 178.567 -0.387 RESID 333 (R): CA 60.140 60.140 59.733 0.407 RESID 333 (R): CB 30.180 30.180 30.316 -0.136 RESID 333 (R): H 8.230 8.230 8.038 0.192 RESID 334 (T): N 116.080 116.080 116.547 -0.467 RESID 334 (T): HA 3.950 3.950 4.051 -0.101 RESID 334 (T): C 176.690 176.690 176.617 0.073 RESID 334 (T): CA 66.830 66.830 67.496 -0.666 RESID 334 (T): CB 68.670 68.670 68.501 0.169 RESID 334 (T): H 8.070 8.070 7.846 0.224 RESID 335 (L): N 122.820 122.820 121.437 1.383 RESID 335 (L): HA 4.140 4.140 4.006 0.134 RESID 335 (L): C 180.040 180.040 178.649 1.391 RESID 335 (L): CA 57.860 57.860 57.825 0.035 RESID 335 (L): CB 41.890 41.890 41.528 0.362 RESID 335 (L): H 7.780 7.780 7.773 0.007 RESID 336 (L): N 122.200 122.200 120.324 1.876 RESID 336 (L): HA 4.110 4.110 3.991 0.119 RESID 336 (L): C 179.360 179.360 178.633 0.727 RESID 336 (L): CA 58.030 58.030 57.981 0.049 RESID 336 (L): CB 42.040 42.040 41.834 0.207 RESID 336 (L): H 8.200 8.200 7.970 0.230 RESID 337 (M): N 117.140 117.140 118.024 -0.884 RESID 337 (M): HA 4.160 4.160 4.064 0.096 RESID 337 (M): C 177.000 177.000 178.246 -1.246 RESID 337 (M): CA 58.020 58.020 59.677 -1.657 RESID 337 (M): CB 31.960 31.960 32.392 -0.432 RESID 337 (M): H 8.340 8.340 7.960 0.380 RESID 338 (A): N 122.850 122.850 121.086 1.764 RESID 338 (A): HA 4.130 4.130 4.095 0.035 RESID 338 (A): C 180.420 180.420 179.604 0.816 RESID 338 (A): CA 55.050 55.050 55.137 -0.087 RESID 338 (A): CB 18.030 18.030 18.123 -0.093 RESID 338 (A): H 8.030 8.030 7.885 0.145 RESID 339 (G): N 107.140 107.140 107.098 0.042 RESID 339 (G): C 175.240 175.240 176.207 -0.967 RESID 339 (G): CA 47.190 47.190 47.264 -0.074 RESID 339 (G): H 8.010 8.010 7.985 0.025 RESID 340 (V): N 121.560 121.560 122.694 -1.134 RESID 340 (V): HA 3.810 3.810 3.834 -0.024 RESID 340 (V): C 176.960 176.960 178.355 -1.395 RESID 340 (V): CA 65.770 65.770 64.793 0.976 RESID 340 (V): CB 31.920 31.920 31.041 0.879 RESID 340 (V): H 8.070 8.070 7.940 0.130 RESID 341 (S): N 112.890 112.890 115.785 -2.895 RESID 341 (S): HA 3.980 3.980 4.118 -0.138 RESID 341 (S): C 175.860 175.860 176.746 -0.886 RESID 341 (S): CA 61.430 61.430 62.382 -0.952 RESID 341 (S): CB 63.090 63.090 62.912 0.178 RESID 341 (S): H 7.840 7.840 8.137 -0.297 RESID 342 (H): N 119.110 119.110 121.701 -2.591 RESID 342 (H): HA 3.930 3.930 4.285 -0.355 RESID 342 (H): C 177.780 177.780 177.212 0.568 RESID 342 (H): CA 59.360 59.360 60.041 -0.681 RESID 342 (H): CB 29.980 29.980 30.115 -0.135 RESID 342 (H): H 7.700 7.700 7.873 -0.173 RESID 343 (D): N 120.910 120.910 119.353 1.557 RESID 343 (D): HA 4.460 4.460 4.492 -0.032 RESID 343 (D): C 178.470 178.470 179.123 -0.653 RESID 343 (D): CA 57.280 57.280 57.270 0.010 RESID 343 (D): CB 39.910 39.910 40.608 -0.698 RESID 343 (D): H 8.740 8.740 8.061 0.679 RESID 344 (L): N 118.330 118.330 119.688 -1.358 RESID 344 (L): HA 4.210 4.210 4.135 0.075 RESID 344 (L): C 177.010 177.010 178.275 -1.265 RESID 344 (L): CA 56.900 56.900 56.782 0.118 RESID 344 (L): CB 43.220 43.220 41.769 1.451 RESID 344 (L): H 8.280 8.280 8.035 0.245 RESID 345 (R): N 114.530 114.530 119.134 -4.604 RESID 345 (R): HA 3.940 3.940 3.990 -0.050 RESID 345 (R): C 178.840 178.840 177.918 0.922 RESID 345 (R): CA 59.550 59.550 59.161 0.389 RESID 345 (R): CB 30.240 30.240 29.347 0.893 RESID 345 (R): H 7.470 7.470 7.753 -0.283 RESID 346 (T): N 115.740 115.740 115.738 0.002 RESID 346 (T): HA 4.380 4.380 4.148 0.232 RESID 346 (T): CA 66.650 66.650 68.418 -1.768 RESID 346 (T): CB 69.090 69.090 66.214 2.876 RESID 346 (T): H 7.590 7.590 7.592 -0.002 RESID 347 (P): HA 3.960 3.960 4.254 -0.294 RESID 347 (P): CA 59.580 59.580 65.886 -6.306 RESID 347 (P): CB 31.380 31.380 31.221 0.159 RESID 348 (L): N 114.940 114.940 118.561 -3.621 RESID 348 (L): HA 3.950 3.950 3.942 0.008 RESID 348 (L): C 179.120 179.120 179.424 -0.304 RESID 348 (L): CA 58.450 58.450 58.146 0.304 RESID 348 (L): CB 41.360 41.360 41.512 -0.152 RESID 348 (L): H 6.890 6.890 7.541 -0.651 RESID 349 (T): N 116.280 116.280 114.538 1.742 RESID 349 (T): HA 3.930 3.930 3.932 -0.002 RESID 349 (T): C 176.100 176.100 176.620 -0.520 RESID 349 (T): CA 66.760 66.760 66.289 0.471 RESID 349 (T): CB 68.770 68.770 68.184 0.586 RESID 349 (T): H 8.150 8.150 7.916 0.234 RESID 350 (R): N 121.320 121.320 121.260 0.060 RESID 350 (R): C 180.130 180.130 178.692 1.438 RESID 350 (R): CA 61.030 61.030 58.804 2.226 RESID 350 (R): CB 30.930 30.930 29.639 1.291 RESID 350 (R): H 7.550 7.550 7.732 -0.182 RESID 351 (I): N 122.390 122.390 119.720 2.670 RESID 351 (I): HA 3.720 3.720 3.675 0.045 RESID 351 (I): C 177.070 177.070 177.846 -0.776 RESID 351 (I): CA 65.960 65.960 65.175 0.785 RESID 351 (I): CB 37.600 37.600 37.411 0.189 RESID 351 (I): H 8.090 8.090 7.921 0.169 RESID 352 (R): N 120.450 120.450 121.079 -0.629 RESID 352 (R): CA 59.340 59.340 59.752 -0.412 RESID 352 (R): H 7.760 7.760 7.600 0.160 RESID 354 (A): HA 4.140 4.140 4.047 0.093 RESID 354 (A): C 180.620 180.620 179.773 0.847 RESID 354 (A): CA 55.150 55.150 54.737 0.413 RESID 354 (A): CB 17.860 17.860 18.813 -0.953 RESID 355 (T): N 107.520 107.520 113.185 -5.665 RESID 355 (T): HA 4.040 4.040 3.933 0.107 RESID 355 (T): C 177.250 177.250 177.123 0.127 RESID 355 (T): CA 65.160 65.160 65.538 -0.378 RESID 355 (T): CB 68.960 68.960 68.655 0.305 RESID 355 (T): H 7.970 7.970 7.949 0.021 RESID 356 (E): N 120.490 120.490 121.336 -0.846 RESID 356 (E): HA 4.090 4.090 4.082 0.008 RESID 356 (E): C 177.280 177.280 178.011 -0.731 RESID 356 (E): CA 58.020 58.020 58.633 -0.613 RESID 356 (E): CB 36.360 36.360 29.349 7.011 RESID 356 (E): H 7.390 7.390 7.816 -0.426 RESID 357 (M): N 115.660 115.660 116.133 -0.473 RESID 357 (M): CA 55.030 55.030 55.248 -0.218 RESID 357 (M): CB 32.660 32.660 33.476 -0.816 RESID 357 (M): H 7.500 7.500 7.485 0.015 RESID 358 (M): N 119.470 119.470 118.756 0.714 RESID 358 (M): HA 3.970 3.970 4.390 -0.420 RESID 358 (M): CA 57.260 57.260 55.651 1.609 RESID 358 (M): CB 33.940 33.940 33.217 0.723 RESID 358 (M): H 7.010 7.010 7.414 -0.404 RESID 362 (D): N 118.710 118.710 118.291 0.419 RESID 362 (D): HA 5.100 5.100 4.445 0.655 RESID 362 (D): C 176.740 176.740 176.298 0.442 RESID 362 (D): CA 53.680 53.680 52.901 0.779 RESID 362 (D): CB 40.930 40.930 41.166 -0.236 RESID 362 (D): H 7.620 7.620 7.417 0.203 RESID 363 (G): N 110.380 110.380 108.871 1.509 RESID 363 (G): CA 47.880 47.880 47.573 0.307 RESID 363 (G): H 7.930 7.930 8.080 -0.150 RESID 364 (Y): HA 4.690 4.690 4.662 0.028 RESID 364 (Y): C 177.610 177.610 177.571 0.039 RESID 364 (Y): CA 58.360 58.360 58.471 -0.112 RESID 364 (Y): CB 41.800 41.800 36.831 4.969 RESID 365 (L): N 123.910 123.910 121.171 2.739 RESID 365 (L): HA 3.920 3.920 3.941 -0.021 RESID 365 (L): C 178.180 178.180 178.888 -0.708 RESID 365 (L): CA 56.730 56.730 57.189 -0.459 RESID 365 (L): CB 41.930 41.930 41.508 0.422 RESID 365 (L): H 7.090 7.090 7.138 -0.049 RESID 366 (A): N 122.990 122.990 121.810 1.180 RESID 366 (A): HA 3.840 3.840 3.958 -0.118 RESID 366 (A): C 179.610 179.610 179.778 -0.168 RESID 366 (A): CA 55.240 55.240 54.927 0.313 RESID 366 (A): CB 18.420 18.420 18.257 0.163 RESID 366 (A): H 7.880 7.880 7.569 0.311 RESID 367 (E): N 116.920 116.920 118.992 -2.072 RESID 367 (E): HA 4.010 4.010 3.982 0.028 RESID 367 (E): CA 59.420 59.420 59.382 0.038 RESID 367 (E): CB 29.620 29.620 29.622 -0.002 RESID 367 (E): H 8.110 8.110 8.177 -0.067 RESID 368 (S): N 115.550 115.550 116.467 -0.917 RESID 368 (S): HA 4.010 4.010 4.184 -0.174 RESID 368 (S): C 176.360 176.360 176.770 -0.410 RESID 368 (S): CA 61.780 61.780 61.904 -0.124 RESID 368 (S): CB 63.080 63.080 63.114 -0.034 RESID 368 (S): H 7.530 7.530 7.832 -0.302 RESID 369 (I): N 121.690 121.690 122.482 -0.792 RESID 369 (I): HA 3.820 3.820 3.937 -0.117 RESID 369 (I): CA 65.470 65.470 64.981 0.489 RESID 369 (I): CB 38.110 38.110 37.709 0.401 RESID 369 (I): H 8.380 8.380 7.793 0.587 RESID 370 (N): N 117.610 117.610 118.322 -0.712 RESID 370 (N): HA 4.320 4.320 4.339 -0.019 RESID 370 (N): CA 57.520 57.520 57.169 0.351 RESID 370 (N): CB 38.570 38.570 38.232 0.338 RESID 370 (N): H 8.240 8.240 8.106 0.134 RESID 371 (K): N 121.310 121.310 120.651 0.659 RESID 371 (K): H 7.930 7.930 7.867 0.063 RESID 372 (D): C 179.300 179.300 178.993 0.307 RESID 373 (I): N 122.910 122.910 120.276 2.634 RESID 373 (I): HA 3.630 3.630 3.613 0.017 RESID 373 (I): C 178.330 178.330 177.895 0.435 RESID 373 (I): CA 65.050 65.050 65.338 -0.288 RESID 373 (I): CB 37.010 37.010 37.740 -0.730 RESID 373 (I): H 8.690 8.690 7.883 0.807 RESID 374 (E): N 120.310 120.310 119.742 0.568 RESID 374 (E): HA 4.120 4.120 3.933 0.187 RESID 374 (E): C 179.740 179.740 179.293 0.447 RESID 374 (E): CA 59.570 59.570 59.916 -0.346 RESID 374 (E): CB 28.910 28.910 29.192 -0.282 RESID 374 (E): H 8.030 8.030 7.935 0.095 RESID 375 (E): N 121.960 121.960 119.896 2.064 RESID 375 (E): HA 4.140 4.140 4.061 0.079 RESID 375 (E): C 178.810 178.810 178.778 0.032 RESID 375 (E): CA 59.830 59.830 59.064 0.766 RESID 375 (E): CB 29.220 29.220 29.527 -0.307 RESID 375 (E): H 8.050 8.050 7.948 0.102 RESID 376 (C): N 117.240 117.240 118.549 -1.309 RESID 376 (C): HA 3.980 3.980 4.028 -0.048 RESID 376 (C): CA 64.720 64.720 63.633 1.087 RESID 376 (C): CB 27.120 27.120 27.828 -0.708 RESID 376 (C): H 8.140 8.140 8.027 0.113 RESID 377 (N): N 117.140 117.140 118.173 -1.033 RESID 377 (N): HA 4.200 4.200 4.432 -0.232 RESID 377 (N): C 179.750 179.750 177.381 2.369 RESID 377 (N): CA 56.570 56.570 56.489 0.081 RESID 377 (N): CB 38.420 38.420 38.708 -0.288 RESID 377 (N): H 8.450 8.450 8.123 0.327 RESID 378 (A): N 122.800 122.800 123.182 -0.382 RESID 378 (A): HA 4.130 4.130 4.023 0.107 RESID 378 (A): C 180.510 180.510 179.467 1.043 RESID 378 (A): CA 55.120 55.120 55.184 -0.064 RESID 378 (A): CB 17.960 17.960 18.596 -0.636 RESID 378 (A): H 8.050 8.050 7.788 0.262 RESID 379 (I): N 120.320 120.320 119.287 1.033 RESID 379 (I): HA 3.810 3.810 3.609 0.201 RESID 379 (I): CA 64.560 64.560 65.641 -1.081 RESID 379 (I): CB 38.080 38.080 37.909 0.171 RESID 379 (I): H 7.990 7.990 7.695 0.295 RESID 381 (E): N 118.800 118.800 119.477 -0.677 RESID 381 (E): HA 3.970 3.970 3.993 -0.023 RESID 381 (E): C 178.440 178.440 178.788 -0.348 RESID 381 (E): CA 59.260 59.260 59.455 -0.195 RESID 381 (E): CB 29.570 29.570 29.256 0.314 RESID 381 (E): H 8.080 8.080 8.111 -0.031 RESID 382 (Q): N 117.000 117.000 119.900 -2.900 RESID 382 (Q): HA 4.050 4.050 4.269 -0.219 RESID 382 (Q): C 177.550 177.550 178.375 -0.825 RESID 382 (Q): CA 58.090 58.090 58.742 -0.652 RESID 382 (Q): CB 31.560 31.560 28.676 2.884 RESID 382 (Q): H 7.690 7.690 8.130 -0.440 RESID 383 (F): N 118.670 118.670 120.776 -2.106 RESID 383 (F): HA 4.490 4.490 4.228 0.262 RESID 383 (F): C 176.570 176.570 177.456 -0.886 RESID 383 (F): CA 59.700 59.700 61.325 -1.625 RESID 383 (F): CB 39.310 39.310 39.088 0.222 RESID 383 (F): H 7.990 7.990 7.896 0.094 RESID 384 (I): N 117.450 117.450 119.762 -2.312 RESID 384 (I): HA 3.730 3.730 3.546 0.184 RESID 384 (I): C 177.450 177.450 177.998 -0.548 RESID 384 (I): CA 63.570 63.570 65.107 -1.537 RESID 384 (I): CB 37.630 37.630 37.653 -0.023 RESID 384 (I): H 7.900 7.900 7.882 0.018 RESID 385 (D): N 119.220 119.220 120.742 -1.522 RESID 385 (D): HA 4.450 4.450 4.437 0.013 RESID 385 (D): C 177.690 177.690 178.117 -0.427 RESID 385 (D): CA 56.370 56.370 57.247 -0.877 RESID 385 (D): CB 41.000 41.000 40.527 0.473 RESID 385 (D): H 7.730 7.730 8.019 -0.289 RESID 386 (Y): N 117.910 117.910 119.240 -1.330 RESID 386 (Y): HA 4.480 4.480 4.224 0.256 RESID 386 (Y): C 176.320 176.320 177.045 -0.725 RESID 386 (Y): CA 58.650 58.650 60.918 -2.268 RESID 386 (Y): CB 38.660 38.660 38.966 -0.306 RESID 386 (Y): H 7.730 7.730 7.722 0.008 RESID 387 (L): N 120.380 120.380 117.936 2.444 RESID 387 (L): HA 4.210 4.210 4.022 0.188 RESID 387 (L): C 175.900 175.900 177.989 -2.089 RESID 387 (L): CA 55.240 55.240 56.303 -1.063 RESID 387 (L): CB 42.100 42.100 42.494 -0.394 RESID 387 (L): H 7.600 7.600 7.598 0.002 N HA C CA CB H RESID 283 (P): ----- 0.056 ----- 0.449 -0.297 ----- RESID 284 (I): -3.582 -0.144 ----- -0.352 -0.930 0.368 RESID 286 (E): ----- ----- 1.443 0.083 -0.368 ----- RESID 287 (L): 1.369 0.026 -0.986 0.152 -0.547 0.049 RESID 288 (S): 2.300 -0.173 -1.180 0.649 0.027 0.220 RESID 289 (N): -2.384 -0.228 -0.051 0.065 0.303 0.413 RESID 290 (T): -0.145 -0.106 -0.451 0.555 -0.476 0.040 RESID 291 (F): 1.332 -0.133 -0.538 0.810 0.133 0.493 RESID 292 (D): -0.675 -0.125 -0.411 -0.018 -0.103 0.152 RESID 293 (K): -1.103 -0.060 0.677 0.699 0.028 -0.115 RESID 294 (I): 2.492 -0.133 0.803 -0.243 0.479 -0.184 RESID 295 (A): 1.067 -0.271 -0.012 -0.140 -0.536 0.664 RESID 296 (E): -0.593 -0.067 -0.109 0.426 0.062 -0.276 RESID 297 (G): -1.697 ----- -0.444 -0.440 ----- -0.107 RESID 298 (N): 1.139 0.038 -0.892 0.403 -1.276 0.112 RESID 299 (L): -5.554 -0.207 -0.871 -0.360 -0.428 -0.533 RESID 300 (E): -4.263 0.011 -0.324 -1.343 -0.639 -0.433 RESID 301 (A): -0.052 -0.255 -1.473 0.324 -0.677 -0.851 RESID 302 (E): -2.117 -0.230 0.239 0.199 -0.364 -0.368 RESID 303 (V): 6.481 0.138 ----- 0.118 0.601 0.343 RESID 304 (P): ----- 0.006 ----- 0.190 -0.439 ----- RESID 305 (H): -9.854 0.013 -2.461 0.805 0.474 -0.678 RESID 306 (Q): -4.009 0.047 ----- -0.023 2.047 -0.256 RESID 307 (N): -1.268 -0.032 0.514 -0.449 -1.085 0.198 RESID 308 (R): -0.558 0.255 ----- 0.024 2.087 -0.531 RESID 309 (A): ----- 0.228 -0.354 -1.175 -0.476 ----- RESID 310 (D): -1.500 0.052 -0.381 -0.693 0.943 -0.296 RESID 311 (E): 1.629 0.060 -0.769 ----- ----- 0.918 RESID 312 (I): -0.418 -0.181 -0.482 -0.832 -1.695 -0.091 RESID 313 (G): -0.658 ----- 0.180 -0.281 ----- -0.431 RESID 314 (I): -0.960 -0.049 10.350 -0.031 -0.414 0.019 RESID 315 (L): 0.860 0.200 0.106 -0.113 0.029 -0.269 RESID 316 (A): 1.325 -0.088 0.012 0.566 1.477 0.628 RESID 317 (K): -2.163 0.017 0.649 0.975 0.494 0.587 RESID 318 (S): 2.207 0.232 0.090 0.266 -0.070 0.377 RESID 319 (I): 3.518 0.019 -0.306 -0.010 -0.533 0.674 RESID 320 (E): 2.570 0.667 -0.800 -1.006 -1.158 -0.005 RESID 321 (R): 0.151 -0.070 -0.850 0.950 -0.044 0.163 RESID 322 (L): -0.196 0.153 -0.600 0.366 -0.842 -0.022 RESID 323 (R): 3.541 -0.196 -0.571 0.916 0.365 0.906 RESID 324 (R): -3.281 -0.110 1.123 0.404 -0.006 0.244 RESID 325 (S): 1.710 0.162 0.156 0.345 0.071 0.060 RESID 326 (L): -1.238 0.204 1.439 -0.040 0.123 1.003 RESID 327 (K): 2.615 0.155 -0.984 -0.278 -0.114 0.739 RESID 328 (Q): 0.208 0.039 -0.475 -0.010 -0.318 0.055 RESID 329 (L): -1.465 0.132 1.274 0.352 0.679 0.141 RESID 330 (A): 0.392 0.196 0.998 -0.313 -0.126 -0.113 RESID 331 (D): 2.710 0.158 0.673 0.073 -0.217 0.566 RESID 332 (D): 1.351 0.045 0.834 0.512 -0.947 0.750 RESID 333 (R): 2.056 0.048 -0.387 0.407 -0.136 0.192 RESID 334 (T): -0.467 -0.101 0.073 -0.666 0.169 0.224 RESID 335 (L): 1.383 0.134 1.391 0.035 0.362 0.007 RESID 336 (L): 1.876 0.119 0.727 0.049 0.207 0.230 RESID 337 (M): -0.884 0.096 -1.246 -1.657 -0.432 0.380 RESID 338 (A): 1.764 0.035 0.816 -0.087 -0.093 0.145 RESID 339 (G): 0.042 ----- -0.967 -0.074 ----- 0.025 RESID 340 (V): -1.134 -0.024 -1.395 0.976 0.879 0.130 RESID 341 (S): -2.895 -0.138 -0.886 -0.952 0.178 -0.297 RESID 342 (H): -2.591 -0.355 0.568 -0.681 -0.135 -0.173 RESID 343 (D): 1.557 -0.032 -0.653 0.010 -0.698 0.679 RESID 344 (L): -1.358 0.075 -1.265 0.118 1.451 0.245 RESID 345 (R): -4.604 -0.050 0.922 0.389 0.893 -0.283 RESID 346 (T): 0.002 0.232 ----- -1.768 2.876 -0.002 RESID 347 (P): ----- -0.294 ----- -6.306 0.159 ----- RESID 348 (L): -3.621 0.008 -0.304 0.304 -0.152 -0.651 RESID 349 (T): 1.742 -0.002 -0.520 0.471 0.586 0.234 RESID 350 (R): 0.060 ----- 1.438 2.226 1.291 -0.182 RESID 351 (I): 2.670 0.045 -0.776 0.785 0.189 0.169 RESID 352 (R): -0.629 ----- ----- -0.412 ----- 0.160 RESID 354 (A): ----- 0.093 0.847 0.413 -0.953 ----- RESID 355 (T): -5.665 0.107 0.127 -0.378 0.305 0.021 RESID 356 (E): -0.846 0.008 -0.731 -0.613 7.011 -0.426 RESID 357 (M): -0.473 ----- ----- -0.218 -0.816 0.015 RESID 358 (M): 0.714 -0.420 ----- 1.609 0.723 -0.404 RESID 362 (D): 0.419 0.655 0.442 0.779 -0.236 0.203 RESID 363 (G): 1.509 ----- ----- 0.307 ----- -0.150 RESID 364 (Y): ----- 0.028 0.039 -0.112 4.969 ----- RESID 365 (L): 2.739 -0.021 -0.708 -0.459 0.422 -0.049 RESID 366 (A): 1.180 -0.118 -0.168 0.313 0.163 0.311 RESID 367 (E): -2.072 0.028 ----- 0.038 -0.002 -0.067 RESID 368 (S): -0.917 -0.174 -0.410 -0.124 -0.034 -0.302 RESID 369 (I): -0.792 -0.117 ----- 0.489 0.401 0.587 RESID 370 (N): -0.712 -0.019 ----- 0.351 0.338 0.134 RESID 371 (K): 0.659 ----- ----- ----- ----- 0.063 RESID 372 (D): ----- ----- 0.307 ----- ----- ----- RESID 373 (I): 2.634 0.017 0.435 -0.288 -0.730 0.807 RESID 374 (E): 0.568 0.187 0.447 -0.346 -0.282 0.095 RESID 375 (E): 2.064 0.079 0.032 0.766 -0.307 0.102 RESID 376 (C): -1.309 -0.048 ----- 1.087 -0.708 0.113 RESID 377 (N): -1.033 -0.232 2.369 0.081 -0.288 0.327 RESID 378 (A): -0.382 0.107 1.043 -0.064 -0.636 0.262 RESID 379 (I): 1.033 0.201 ----- -1.081 0.171 0.295 RESID 381 (E): -0.677 -0.023 -0.348 -0.195 0.314 -0.031 RESID 382 (Q): -2.900 -0.219 -0.825 -0.652 2.884 -0.440 RESID 383 (F): -2.106 0.262 -0.886 -1.625 0.222 0.094 RESID 384 (I): -2.312 0.184 -0.548 -1.537 -0.023 0.018 RESID 385 (D): -1.522 0.013 -0.427 -0.877 0.473 -0.289 RESID 386 (Y): -1.330 0.256 -0.725 -2.268 -0.306 0.008 RESID 387 (L): 2.444 0.188 -2.089 -1.063 -0.394 0.002 DATA CS_STAT_INFO N RMS: 2.368 ppm Count: 91 Average Difference: 0.251 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 98 Average Difference: -0.048 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 1.435 ppm Count: 81 Average Difference: -0.007 +/- 1.444 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 97 Average Difference: 0.117 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 92 Average Difference: -0.186 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 91 Average Difference: -0.086 +/- 0.373 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.110 0.260 RESID 281 (T): CA 62.690 62.690 64.861 -2.171 RESID 281 (T): CB 69.730 69.730 68.886 0.844 RESID 283 (P): HA 4.170 4.170 4.122 0.048 RESID 283 (P): CA 66.080 66.080 65.615 0.465 RESID 283 (P): CB 30.910 30.910 31.203 -0.293 RESID 284 (I): N 115.300 115.300 118.914 -3.614 RESID 284 (I): HA 3.570 3.570 3.715 -0.145 RESID 284 (I): CA 64.830 64.830 65.149 -0.319 RESID 284 (I): CB 36.880 36.880 37.824 -0.944 RESID 284 (I): H 7.600 7.600 7.330 0.270 RESID 286 (E): C 180.810 180.810 179.471 1.339 RESID 286 (E): CA 59.930 59.930 59.913 0.017 RESID 286 (E): CB 29.550 29.550 29.827 -0.277 RESID 287 (L): N 120.740 120.740 120.016 0.724 RESID 287 (L): HA 4.110 4.110 4.070 0.040 RESID 287 (L): C 178.410 178.410 179.395 -0.985 RESID 287 (L): CA 58.100 58.100 57.925 0.175 RESID 287 (L): CB 41.370 41.370 41.867 -0.497 RESID 287 (L): H 8.520 8.520 8.445 0.075 RESID 288 (S): N 118.110 118.110 116.089 2.021 RESID 288 (S): HA 4.100 4.100 4.288 -0.188 RESID 288 (S): C 175.880 175.880 176.943 -1.063 RESID 288 (S): CA 62.700 62.700 62.179 0.521 RESID 288 (S): CB 62.860 62.860 62.825 0.035 RESID 288 (S): H 8.510 8.510 8.211 0.299 RESID 289 (N): N 119.190 119.190 120.310 -1.120 RESID 289 (N): HA 4.550 4.550 4.757 -0.207 RESID 289 (N): C 177.970 177.970 177.984 -0.014 RESID 289 (N): CA 56.080 56.080 56.027 0.053 RESID 289 (N): CB 38.410 38.410 38.173 0.237 RESID 289 (N): H 8.430 8.430 7.954 0.476 RESID 290 (T): N 118.080 118.080 117.861 0.219 RESID 290 (T): HA 3.890 3.890 3.966 -0.076 RESID 290 (T): C 175.800 175.800 176.202 -0.402 RESID 290 (T): CA 67.860 67.860 67.146 0.714 RESID 290 (T): CB 68.140 68.140 68.717 -0.577 RESID 290 (T): H 7.920 7.920 7.836 0.084 RESID 291 (F): N 122.120 122.120 121.077 1.043 RESID 291 (F): HA 4.010 4.010 4.133 -0.123 RESID 291 (F): C 176.820 176.820 177.451 -0.631 RESID 291 (F): CA 62.940 62.940 62.072 0.869 RESID 291 (F): CB 38.690 38.690 38.542 0.148 RESID 291 (F): H 8.660 8.660 8.207 0.453 RESID 292 (D): N 118.920 118.920 119.601 -0.681 RESID 292 (D): HA 4.290 4.290 4.416 -0.126 RESID 292 (D): C 178.560 178.560 178.972 -0.412 RESID 292 (D): CA 57.720 57.720 57.742 -0.021 RESID 292 (D): CB 40.090 40.090 40.197 -0.107 RESID 292 (D): H 8.240 8.240 8.090 0.150 RESID 293 (K): N 118.360 118.360 119.763 -1.403 RESID 293 (K): HA 4.080 4.080 4.092 -0.012 RESID 293 (K): C 179.610 179.610 179.076 0.534 RESID 293 (K): CA 59.330 59.330 58.860 0.470 RESID 293 (K): CB 32.270 32.270 32.268 0.002 RESID 293 (K): H 7.510 7.510 7.659 -0.149 RESID 294 (I): N 122.110 122.110 119.632 2.478 RESID 294 (I): HA 3.610 3.610 3.748 -0.138 RESID 294 (I): C 179.460 179.460 178.676 0.784 RESID 294 (I): CA 65.020 65.020 65.257 -0.237 RESID 294 (I): CB 38.150 38.150 37.684 0.466 RESID 294 (I): H 7.830 7.830 8.032 -0.202 RESID 295 (A): N 123.760 123.760 122.689 1.071 RESID 295 (A): HA 3.850 3.850 4.121 -0.271 RESID 295 (A): C 178.980 178.980 179.005 -0.025 RESID 295 (A): CA 54.770 54.770 54.916 -0.146 RESID 295 (A): CB 17.810 17.810 18.345 -0.535 RESID 295 (A): H 8.850 8.850 8.175 0.674 RESID 296 (E): N 115.640 115.640 116.228 -0.588 RESID 296 (E): HA 4.260 4.260 4.324 -0.064 RESID 296 (E): C 176.660 176.660 176.774 -0.114 RESID 296 (E): CA 56.290 56.290 55.890 0.400 RESID 296 (E): CB 29.830 29.830 29.776 0.054 RESID 296 (E): H 7.480 7.480 7.765 -0.285 RESID 297 (G): N 106.840 106.840 108.498 -1.658 RESID 297 (G): C 173.990 173.990 174.415 -0.425 RESID 297 (G): CA 45.090 45.090 45.500 -0.410 RESID 297 (G): H 7.830 7.830 7.935 -0.105 RESID 298 (N): N 119.860 119.860 118.848 1.012 RESID 298 (N): HA 4.890 4.890 4.845 0.045 RESID 298 (N): C 174.460 174.460 175.374 -0.914 RESID 298 (N): CA 51.670 51.670 51.304 0.366 RESID 298 (N): CB 36.830 36.830 38.282 -1.452 RESID 298 (N): H 8.190 8.190 8.043 0.147 RESID 299 (L): N 120.360 120.360 125.715 -5.355 RESID 299 (L): HA 4.120 4.120 4.338 -0.218 RESID 299 (L): C 176.110 176.110 176.909 -0.799 RESID 299 (L): CA 55.140 55.140 55.491 -0.351 RESID 299 (L): CB 41.060 41.060 41.465 -0.405 RESID 299 (L): H 7.960 7.960 8.370 -0.410 RESID 300 (E): N 115.540 115.540 119.341 -3.801 RESID 300 (E): HA 4.220 4.220 4.244 -0.024 RESID 300 (E): C 176.020 176.020 176.332 -0.312 RESID 300 (E): CA 55.320 55.320 56.549 -1.229 RESID 300 (E): CB 29.410 29.410 29.432 -0.022 RESID 300 (E): H 7.820 7.820 8.166 -0.346 RESID 301 (A): N 123.500 123.500 123.026 0.474 RESID 301 (A): HA 3.960 3.960 4.271 -0.311 RESID 301 (A): C 175.350 175.350 177.116 -1.766 RESID 301 (A): CA 52.540 52.540 52.184 0.356 RESID 301 (A): CB 18.860 18.860 19.646 -0.786 RESID 301 (A): H 6.790 6.790 7.571 -0.781 RESID 302 (E): N 120.330 120.330 121.710 -1.380 RESID 302 (E): HA 4.150 4.150 4.416 -0.266 RESID 302 (E): C 176.420 176.420 175.680 0.740 RESID 302 (E): CA 55.560 55.560 55.200 0.360 RESID 302 (E): CB 30.330 30.330 31.173 -0.843 RESID 302 (E): H 7.930 7.930 8.266 -0.336 RESID 303 (V): N 128.340 128.340 121.702 6.638 RESID 303 (V): HA 4.270 4.270 4.145 0.125 RESID 303 (V): CA 60.370 60.370 59.774 0.596 RESID 303 (V): CB 32.210 32.210 31.367 0.843 RESID 303 (V): H 8.800 8.800 8.326 0.474 RESID 304 (P): HA 4.480 4.480 4.467 0.013 RESID 304 (P): CA 62.680 62.680 62.540 0.140 RESID 304 (P): CB 32.190 32.190 32.600 -0.410 RESID 305 (H): N 103.700 103.700 113.518 -9.818 RESID 305 (H): HA 4.240 4.240 4.228 0.012 RESID 305 (H): C 174.430 174.430 176.869 -2.439 RESID 305 (H): CA 58.230 58.230 57.459 0.771 RESID 305 (H): CB 27.640 27.640 27.148 0.492 RESID 305 (H): H 7.740 7.740 8.413 -0.673 RESID 306 (Q): N 114.530 114.530 118.188 -3.658 RESID 306 (Q): HA 4.070 4.070 4.027 0.043 RESID 306 (Q): CA 58.460 58.460 58.569 -0.109 RESID 306 (Q): CB 30.590 30.590 28.634 1.956 RESID 306 (Q): H 8.000 8.000 8.232 -0.232 RESID 307 (N): N 113.090 113.090 114.054 -0.964 RESID 307 (N): HA 4.690 4.690 4.760 -0.070 RESID 307 (N): C 175.530 175.530 175.074 0.456 RESID 307 (N): CA 52.730 52.730 53.236 -0.506 RESID 307 (N): CB 37.630 37.630 38.187 -0.556 RESID 307 (N): H 8.330 8.330 8.212 0.118 RESID 308 (R): N 119.530 119.530 121.092 -1.562 RESID 308 (R): HA 4.540 4.540 4.311 0.229 RESID 308 (R): CA 56.810 56.810 56.879 -0.069 RESID 308 (R): CB 33.160 33.160 31.064 2.096 RESID 308 (R): H 7.140 7.140 7.689 -0.549 RESID 309 (A): HA 4.560 4.560 4.327 0.233 RESID 309 (A): C 176.610 176.610 176.989 -0.379 RESID 309 (A): CA 51.270 51.270 52.446 -1.176 RESID 309 (A): CB 18.860 18.860 19.282 -0.422 RESID 310 (D): N 117.610 117.610 119.120 -1.510 RESID 310 (D): HA 4.700 4.700 4.648 0.052 RESID 310 (D): C 176.680 176.680 177.059 -0.379 RESID 310 (D): CA 52.190 52.190 52.869 -0.679 RESID 310 (D): CB 41.620 41.620 40.684 0.936 RESID 310 (D): H 7.420 7.420 7.717 -0.297 RESID 311 (E): N 119.000 119.000 117.363 1.637 RESID 311 (E): HA 4.120 4.120 4.061 0.059 RESID 311 (E): C 177.840 177.840 178.602 -0.762 RESID 311 (E): H 9.640 9.640 8.723 0.917 RESID 312 (I): N 119.390 119.390 119.854 -0.464 RESID 312 (I): HA 3.570 3.570 3.741 -0.171 RESID 312 (I): C 177.330 177.330 177.809 -0.479 RESID 312 (I): CA 63.630 63.630 64.497 -0.867 RESID 312 (I): CB 35.890 35.890 37.583 -1.693 RESID 312 (I): H 7.400 7.400 7.508 -0.108 RESID 313 (G): N 107.930 107.930 108.526 -0.596 RESID 313 (G): C 176.100 176.100 175.925 0.175 RESID 313 (G): CA 47.020 47.020 47.290 -0.270 RESID 313 (G): H 7.480 7.480 7.895 -0.415 RESID 314 (I): N 121.610 121.610 122.544 -0.934 RESID 314 (I): HA 3.630 3.630 3.679 -0.049 RESID 314 (I): C 187.930 187.930 177.576 10.354 RESID 314 (I): CA 65.020 65.020 65.009 0.011 RESID 314 (I): CB 37.570 37.570 37.970 -0.400 RESID 314 (I): H 7.570 7.570 7.568 0.002 RESID 315 (L): N 121.650 121.650 120.849 0.801 RESID 315 (L): HA 4.170 4.170 3.964 0.206 RESID 315 (L): C 178.460 178.460 178.326 0.134 RESID 315 (L): CA 57.790 57.790 57.955 -0.165 RESID 315 (L): CB 41.540 41.540 41.526 0.014 RESID 315 (L): H 7.580 7.580 7.884 -0.304 RESID 316 (A): N 122.590 122.590 121.257 1.333 RESID 316 (A): HA 3.810 3.810 3.934 -0.124 RESID 316 (A): C 179.600 179.600 179.668 -0.068 RESID 316 (A): CA 55.880 55.880 55.396 0.484 RESID 316 (A): CB 19.650 19.650 18.167 1.483 RESID 316 (A): H 8.790 8.790 8.145 0.645 RESID 317 (K): N 116.630 116.630 118.670 -2.040 RESID 317 (K): HA 3.930 3.930 3.978 -0.048 RESID 317 (K): C 179.780 179.780 179.173 0.607 RESID 317 (K): CA 60.540 60.540 59.015 1.525 RESID 317 (K): CB 32.670 32.670 31.920 0.750 RESID 317 (K): H 8.500 8.500 7.938 0.562 RESID 318 (S): N 118.440 118.440 116.266 2.174 RESID 318 (S): HA 4.400 4.400 4.203 0.197 RESID 318 (S): C 176.730 176.730 176.654 0.076 RESID 318 (S): CA 62.450 62.450 62.194 0.256 RESID 318 (S): CB 62.980 62.980 62.896 0.084 RESID 318 (S): H 8.070 8.070 7.748 0.322 RESID 319 (I): N 125.300 125.300 121.845 3.455 RESID 319 (I): HA 3.570 3.570 3.509 0.061 RESID 319 (I): C 177.190 177.190 177.511 -0.321 RESID 319 (I): CA 65.220 65.220 65.243 -0.022 RESID 319 (I): CB 37.120 37.120 37.658 -0.538 RESID 319 (I): H 8.250 8.250 7.571 0.679 RESID 320 (E): N 122.800 122.800 120.212 2.588 RESID 320 (E): HA 4.570 4.570 3.891 0.679 RESID 320 (E): C 177.880 177.880 178.680 -0.800 RESID 320 (E): CA 58.270 58.270 59.450 -1.180 RESID 320 (E): CB 27.940 27.940 29.188 -1.248 RESID 320 (E): H 8.090 8.090 8.107 -0.017 RESID 321 (R): N 119.530 119.530 119.357 0.173 RESID 321 (R): HA 3.960 3.960 4.028 -0.068 RESID 321 (R): C 178.090 178.090 178.948 -0.858 RESID 321 (R): CA 60.230 60.230 59.303 0.927 RESID 321 (R): CB 30.060 30.060 30.118 -0.058 RESID 321 (R): H 7.980 7.980 7.808 0.172 RESID 322 (L): N 121.220 121.220 121.239 -0.019 RESID 322 (L): HA 4.220 4.220 4.076 0.144 RESID 322 (L): C 177.870 177.870 178.512 -0.642 RESID 322 (L): CA 58.130 58.130 57.769 0.361 RESID 322 (L): CB 40.970 40.970 41.826 -0.856 RESID 322 (L): H 7.910 7.910 7.962 -0.052 RESID 323 (R): N 122.150 122.150 118.739 3.411 RESID 323 (R): HA 3.650 3.650 3.842 -0.192 RESID 323 (R): C 177.910 177.910 178.458 -0.548 RESID 323 (R): CA 60.830 60.830 59.925 0.905 RESID 323 (R): CB 30.530 30.530 30.154 0.376 RESID 323 (R): H 9.060 9.060 8.105 0.955 RESID 324 (R): N 115.770 115.770 118.792 -3.022 RESID 324 (R): HA 3.890 3.890 4.010 -0.120 RESID 324 (R): C 179.520 179.520 178.295 1.225 RESID 324 (R): CA 60.070 60.070 59.584 0.486 RESID 324 (R): CB 30.240 30.240 30.306 -0.066 RESID 324 (R): H 8.420 8.420 8.173 0.247 RESID 325 (S): N 117.170 117.170 115.992 1.178 RESID 325 (S): HA 4.370 4.370 4.188 0.182 RESID 325 (S): C 176.900 176.900 176.859 0.041 RESID 325 (S): CA 61.770 61.770 61.709 0.061 RESID 325 (S): CB 63.050 63.050 62.870 0.180 RESID 325 (S): H 8.070 8.070 8.019 0.051 RESID 326 (L): N 122.110 122.110 123.210 -1.100 RESID 326 (L): HA 4.170 4.170 3.961 0.209 RESID 326 (L): C 180.130 180.130 178.701 1.429 RESID 326 (L): CA 57.810 57.810 57.917 -0.107 RESID 326 (L): CB 41.810 41.810 41.679 0.131 RESID 326 (L): H 8.830 8.830 7.843 0.987 RESID 327 (K): N 121.730 121.730 119.255 2.475 RESID 327 (K): HA 4.000 4.000 3.843 0.157 RESID 327 (K): C 177.690 177.690 178.823 -1.133 RESID 327 (K): CA 59.350 59.350 59.725 -0.375 RESID 327 (K): CB 32.020 32.020 32.246 -0.226 RESID 327 (K): H 8.430 8.430 7.683 0.747 RESID 328 (Q): N 119.590 119.590 119.172 0.418 RESID 328 (Q): HA 4.080 4.080 4.058 0.022 RESID 328 (Q): C 177.960 177.960 178.424 -0.464 RESID 328 (Q): CA 58.810 58.810 58.712 0.097 RESID 328 (Q): CB 28.350 28.350 28.358 -0.008 RESID 328 (Q): H 7.960 7.960 7.906 0.054 RESID 329 (L): N 119.180 119.180 120.549 -1.369 RESID 329 (L): HA 4.150 4.150 4.023 0.127 RESID 329 (L): C 179.580 179.580 178.340 1.240 RESID 329 (L): CA 58.080 58.080 57.676 0.404 RESID 329 (L): CB 42.230 42.230 41.467 0.763 RESID 329 (L): H 8.100 8.100 7.975 0.125 RESID 330 (A): N 122.110 122.110 121.748 0.362 RESID 330 (A): HA 4.120 4.120 3.926 0.194 RESID 330 (A): C 180.530 180.530 179.537 0.993 RESID 330 (A): CA 55.170 55.170 55.498 -0.328 RESID 330 (A): CB 17.850 17.850 17.978 -0.128 RESID 330 (A): H 7.850 7.850 7.965 -0.115 RESID 331 (D): N 121.540 121.540 118.678 2.862 RESID 331 (D): HA 4.500 4.500 4.328 0.172 RESID 331 (D): C 179.080 179.080 178.274 0.806 RESID 331 (D): CA 57.480 57.480 57.535 -0.055 RESID 331 (D): CB 40.040 40.040 40.211 -0.171 RESID 331 (D): H 8.460 8.460 7.853 0.607 RESID 332 (D): N 121.800 121.800 120.507 1.293 RESID 332 (D): HA 4.440 4.440 4.339 0.101 RESID 332 (D): C 179.100 179.100 178.204 0.896 RESID 332 (D): CA 57.550 57.550 57.129 0.421 RESID 332 (D): CB 40.210 40.210 40.959 -0.749 RESID 332 (D): H 8.760 8.760 8.102 0.658 RESID 333 (R): N 121.330 121.330 119.553 1.777 RESID 333 (R): HA 4.080 4.080 4.045 0.035 RESID 333 (R): C 178.180 178.180 178.616 -0.436 RESID 333 (R): CA 60.140 60.140 59.799 0.341 RESID 333 (R): CB 30.180 30.180 30.308 -0.128 RESID 333 (R): H 8.230 8.230 8.049 0.181 RESID 334 (T): N 116.080 116.080 116.563 -0.483 RESID 334 (T): HA 3.950 3.950 4.069 -0.119 RESID 334 (T): C 176.690 176.690 176.633 0.057 RESID 334 (T): CA 66.830 66.830 67.312 -0.482 RESID 334 (T): CB 68.670 68.670 68.418 0.251 RESID 334 (T): H 8.070 8.070 7.823 0.247 RESID 335 (L): N 122.820 122.820 121.453 1.367 RESID 335 (L): HA 4.140 4.140 4.012 0.128 RESID 335 (L): C 180.040 180.040 178.650 1.390 RESID 335 (L): CA 57.860 57.860 57.898 -0.038 RESID 335 (L): CB 41.890 41.890 41.620 0.270 RESID 335 (L): H 7.780 7.780 7.809 -0.029 RESID 336 (L): N 122.200 122.200 120.411 1.789 RESID 336 (L): HA 4.110 4.110 3.989 0.121 RESID 336 (L): C 179.360 179.360 178.597 0.763 RESID 336 (L): CA 58.030 58.030 58.030 0.000 RESID 336 (L): CB 42.040 42.040 41.859 0.181 RESID 336 (L): H 8.200 8.200 8.045 0.155 RESID 337 (M): N 117.140 117.140 117.997 -0.857 RESID 337 (M): HA 4.160 4.160 4.085 0.075 RESID 337 (M): C 177.000 177.000 178.266 -1.266 RESID 337 (M): CA 58.020 58.020 59.721 -1.701 RESID 337 (M): CB 31.960 31.960 32.390 -0.430 RESID 337 (M): H 8.340 8.340 7.933 0.407 RESID 338 (A): N 122.850 122.850 121.134 1.716 RESID 338 (A): HA 4.130 4.130 4.096 0.034 RESID 338 (A): C 180.420 180.420 179.610 0.810 RESID 338 (A): CA 55.050 55.050 55.128 -0.078 RESID 338 (A): CB 18.030 18.030 18.116 -0.086 RESID 338 (A): H 8.030 8.030 7.855 0.175 RESID 339 (G): N 107.140 107.140 107.039 0.101 RESID 339 (G): C 175.240 175.240 176.171 -0.931 RESID 339 (G): CA 47.190 47.190 47.145 0.045 RESID 339 (G): H 8.010 8.010 8.003 0.007 RESID 340 (V): N 121.560 121.560 122.738 -1.178 RESID 340 (V): HA 3.810 3.810 3.711 0.099 RESID 340 (V): C 176.960 176.960 178.280 -1.320 RESID 340 (V): CA 65.770 65.770 66.204 -0.434 RESID 340 (V): CB 31.920 31.920 31.660 0.260 RESID 340 (V): H 8.070 8.070 7.926 0.144 RESID 341 (S): N 112.890 112.890 115.645 -2.755 RESID 341 (S): HA 3.980 3.980 4.088 -0.108 RESID 341 (S): C 175.860 175.860 176.615 -0.755 RESID 341 (S): CA 61.430 61.430 62.155 -0.725 RESID 341 (S): CB 63.090 63.090 62.974 0.116 RESID 341 (S): H 7.840 7.840 8.054 -0.214 RESID 342 (H): N 119.110 119.110 121.642 -2.532 RESID 342 (H): HA 3.930 3.930 4.279 -0.349 RESID 342 (H): C 177.780 177.780 177.186 0.594 RESID 342 (H): CA 59.360 59.360 60.079 -0.719 RESID 342 (H): CB 29.980 29.980 30.160 -0.180 RESID 342 (H): H 7.700 7.700 7.896 -0.196 RESID 343 (D): N 120.910 120.910 119.247 1.663 RESID 343 (D): HA 4.460 4.460 4.439 0.021 RESID 343 (D): C 178.470 178.470 179.086 -0.616 RESID 343 (D): CA 57.280 57.280 57.217 0.063 RESID 343 (D): CB 39.910 39.910 40.574 -0.664 RESID 343 (D): H 8.740 8.740 8.083 0.657 RESID 344 (L): N 118.330 118.330 119.662 -1.332 RESID 344 (L): HA 4.210 4.210 4.149 0.061 RESID 344 (L): C 177.010 177.010 178.066 -1.056 RESID 344 (L): CA 56.900 56.900 56.548 0.352 RESID 344 (L): CB 43.220 43.220 41.761 1.459 RESID 344 (L): H 8.280 8.280 7.935 0.345 RESID 345 (R): N 114.530 114.530 119.301 -4.771 RESID 345 (R): HA 3.940 3.940 3.943 -0.003 RESID 345 (R): C 178.840 178.840 177.820 1.020 RESID 345 (R): CA 59.550 59.550 59.634 -0.084 RESID 345 (R): CB 30.240 30.240 29.862 0.378 RESID 345 (R): H 7.470 7.470 7.824 -0.354 RESID 346 (T): N 115.740 115.740 115.616 0.124 RESID 346 (T): HA 4.380 4.380 4.131 0.249 RESID 346 (T): CA 66.650 66.650 68.254 -1.605 RESID 346 (T): CB 69.090 69.090 66.865 2.225 RESID 346 (T): H 7.590 7.590 7.536 0.054 RESID 347 (P): HA 3.960 3.960 4.247 -0.287 RESID 347 (P): CA 59.580 59.580 65.836 -6.256 RESID 347 (P): CB 31.380 31.380 31.270 0.110 RESID 348 (L): N 114.940 114.940 118.643 -3.703 RESID 348 (L): HA 3.950 3.950 3.946 0.004 RESID 348 (L): C 179.120 179.120 179.274 -0.154 RESID 348 (L): CA 58.450 58.450 58.194 0.256 RESID 348 (L): CB 41.360 41.360 41.527 -0.167 RESID 348 (L): H 6.890 6.890 7.522 -0.632 RESID 349 (T): N 116.280 116.280 115.239 1.041 RESID 349 (T): HA 3.930 3.930 3.893 0.038 RESID 349 (T): C 176.100 176.100 176.869 -0.769 RESID 349 (T): CA 66.760 66.760 66.583 0.177 RESID 349 (T): CB 68.770 68.770 68.515 0.255 RESID 349 (T): H 8.150 8.150 7.851 0.299 RESID 350 (R): N 121.320 121.320 121.168 0.152 RESID 350 (R): C 180.130 180.130 178.714 1.416 RESID 350 (R): CA 61.030 61.030 58.778 2.252 RESID 350 (R): CB 30.930 30.930 29.663 1.267 RESID 350 (R): H 7.550 7.550 7.797 -0.247 RESID 351 (I): N 122.390 122.390 119.746 2.644 RESID 351 (I): HA 3.720 3.720 3.672 0.048 RESID 351 (I): C 177.070 177.070 177.854 -0.784 RESID 351 (I): CA 65.960 65.960 65.192 0.768 RESID 351 (I): CB 37.600 37.600 37.404 0.196 RESID 351 (I): H 8.090 8.090 7.959 0.131 RESID 352 (R): N 120.450 120.450 121.041 -0.591 RESID 352 (R): CA 59.340 59.340 59.748 -0.408 RESID 352 (R): H 7.760 7.760 7.601 0.159 RESID 354 (A): HA 4.140 4.140 4.050 0.090 RESID 354 (A): C 180.620 180.620 179.844 0.776 RESID 354 (A): CA 55.150 55.150 54.765 0.385 RESID 354 (A): CB 17.860 17.860 18.775 -0.915 RESID 355 (T): N 107.520 107.520 113.700 -6.180 RESID 355 (T): HA 4.040 4.040 3.986 0.054 RESID 355 (T): C 177.250 177.250 177.093 0.157 RESID 355 (T): CA 65.160 65.160 65.230 -0.070 RESID 355 (T): CB 68.960 68.960 68.006 0.954 RESID 355 (T): H 7.970 7.970 7.943 0.027 RESID 356 (E): N 120.490 120.490 121.256 -0.766 RESID 356 (E): HA 4.090 4.090 4.080 0.010 RESID 356 (E): C 177.280 177.280 178.051 -0.771 RESID 356 (E): CA 58.020 58.020 58.616 -0.596 RESID 356 (E): CB 36.360 36.360 29.088 7.272 RESID 356 (E): H 7.390 7.390 7.787 -0.397 RESID 357 (M): N 115.660 115.660 116.202 -0.542 RESID 357 (M): CA 55.030 55.030 55.308 -0.278 RESID 357 (M): CB 32.660 32.660 33.499 -0.839 RESID 357 (M): H 7.500 7.500 7.500 0.000 RESID 358 (M): N 119.470 119.470 119.737 -0.267 RESID 358 (M): HA 3.970 3.970 4.435 -0.465 RESID 358 (M): CA 57.260 57.260 55.735 1.525 RESID 358 (M): CB 33.940 33.940 33.094 0.846 RESID 358 (M): H 7.010 7.010 7.461 -0.451 RESID 362 (D): N 118.710 118.710 118.162 0.548 RESID 362 (D): HA 5.100 5.100 4.537 0.563 RESID 362 (D): C 176.740 176.740 176.363 0.377 RESID 362 (D): CA 53.680 53.680 52.953 0.727 RESID 362 (D): CB 40.930 40.930 40.771 0.159 RESID 362 (D): H 7.620 7.620 7.481 0.139 RESID 363 (G): N 110.380 110.380 109.138 1.242 RESID 363 (G): CA 47.880 47.880 47.605 0.275 RESID 363 (G): H 7.930 7.930 8.123 -0.193 RESID 364 (Y): HA 4.690 4.690 4.265 0.425 RESID 364 (Y): C 177.610 177.610 177.231 0.379 RESID 364 (Y): CA 58.360 58.360 59.236 -0.876 RESID 364 (Y): CB 41.800 41.800 37.214 4.587 RESID 365 (L): N 123.910 123.910 120.827 3.083 RESID 365 (L): HA 3.920 3.920 3.849 0.071 RESID 365 (L): C 178.180 178.180 178.886 -0.706 RESID 365 (L): CA 56.730 56.730 57.111 -0.382 RESID 365 (L): CB 41.930 41.930 41.311 0.619 RESID 365 (L): H 7.090 7.090 7.069 0.021 RESID 366 (A): N 122.990 122.990 121.718 1.272 RESID 366 (A): HA 3.840 3.840 3.940 -0.100 RESID 366 (A): C 179.610 179.610 179.717 -0.107 RESID 366 (A): CA 55.240 55.240 54.940 0.300 RESID 366 (A): CB 18.420 18.420 18.240 0.180 RESID 366 (A): H 7.880 7.880 7.591 0.289 RESID 367 (E): N 116.920 116.920 118.460 -1.540 RESID 367 (E): HA 4.010 4.010 3.921 0.089 RESID 367 (E): CA 59.420 59.420 59.504 -0.084 RESID 367 (E): CB 29.620 29.620 29.468 0.152 RESID 367 (E): H 8.110 8.110 8.192 -0.082 RESID 368 (S): N 115.550 115.550 115.723 -0.173 RESID 368 (S): HA 4.010 4.010 4.205 -0.195 RESID 368 (S): C 176.360 176.360 176.813 -0.453 RESID 368 (S): CA 61.780 61.780 61.489 0.291 RESID 368 (S): CB 63.080 63.080 63.059 0.021 RESID 368 (S): H 7.530 7.530 7.751 -0.221 RESID 369 (I): N 121.690 121.690 122.019 -0.329 RESID 369 (I): HA 3.820 3.820 3.912 -0.092 RESID 369 (I): CA 65.470 65.470 65.068 0.402 RESID 369 (I): CB 38.110 38.110 37.693 0.417 RESID 369 (I): H 8.380 8.380 7.870 0.510 RESID 370 (N): N 117.610 117.610 118.313 -0.703 RESID 370 (N): HA 4.320 4.320 4.379 -0.059 RESID 370 (N): CA 57.520 57.520 56.062 1.458 RESID 370 (N): CB 38.570 38.570 37.779 0.791 RESID 370 (N): H 8.240 8.240 8.158 0.082 RESID 371 (K): N 121.310 121.310 121.185 0.125 RESID 371 (K): H 7.930 7.930 7.881 0.049 RESID 372 (D): C 179.300 179.300 178.996 0.304 RESID 373 (I): N 122.910 122.910 120.250 2.660 RESID 373 (I): HA 3.630 3.630 3.612 0.018 RESID 373 (I): C 178.330 178.330 177.886 0.444 RESID 373 (I): CA 65.050 65.050 65.346 -0.296 RESID 373 (I): CB 37.010 37.010 37.747 -0.737 RESID 373 (I): H 8.690 8.690 7.895 0.795 RESID 374 (E): N 120.310 120.310 119.778 0.532 RESID 374 (E): HA 4.120 4.120 3.933 0.187 RESID 374 (E): C 179.740 179.740 179.278 0.462 RESID 374 (E): CA 59.570 59.570 59.929 -0.359 RESID 374 (E): CB 28.910 28.910 29.195 -0.285 RESID 374 (E): H 8.030 8.030 7.936 0.094 RESID 375 (E): N 121.960 121.960 119.903 2.057 RESID 375 (E): HA 4.140 4.140 4.058 0.082 RESID 375 (E): C 178.810 178.810 178.782 0.028 RESID 375 (E): CA 59.830 59.830 59.081 0.749 RESID 375 (E): CB 29.220 29.220 29.523 -0.303 RESID 375 (E): H 8.050 8.050 7.944 0.106 RESID 376 (C): N 117.240 117.240 118.483 -1.243 RESID 376 (C): HA 3.980 3.980 4.023 -0.043 RESID 376 (C): CA 64.720 64.720 63.734 0.986 RESID 376 (C): CB 27.120 27.120 27.843 -0.723 RESID 376 (C): H 8.140 8.140 8.030 0.110 RESID 377 (N): N 117.140 117.140 118.239 -1.099 RESID 377 (N): HA 4.200 4.200 4.441 -0.241 RESID 377 (N): C 179.750 179.750 177.416 2.334 RESID 377 (N): CA 56.570 56.570 56.288 0.282 RESID 377 (N): CB 38.420 38.420 38.553 -0.133 RESID 377 (N): H 8.450 8.450 8.123 0.327 RESID 378 (A): N 122.800 122.800 123.106 -0.306 RESID 378 (A): HA 4.130 4.130 4.123 0.007 RESID 378 (A): C 180.510 180.510 179.818 0.692 RESID 378 (A): CA 55.120 55.120 54.947 0.173 RESID 378 (A): CB 17.960 17.960 18.593 -0.633 RESID 378 (A): H 8.050 8.050 7.748 0.302 RESID 379 (I): N 120.320 120.320 119.204 1.116 RESID 379 (I): HA 3.810 3.810 3.639 0.171 RESID 379 (I): CA 64.560 64.560 65.876 -1.316 RESID 379 (I): CB 38.080 38.080 37.910 0.170 RESID 379 (I): H 7.990 7.990 7.634 0.356 RESID 381 (E): N 118.800 118.800 119.750 -0.950 RESID 381 (E): HA 3.970 3.970 3.935 0.035 RESID 381 (E): C 178.440 178.440 178.806 -0.366 RESID 381 (E): CA 59.260 59.260 59.749 -0.489 RESID 381 (E): CB 29.570 29.570 29.449 0.121 RESID 381 (E): H 8.080 8.080 8.109 -0.029 RESID 382 (Q): N 117.000 117.000 119.465 -2.465 RESID 382 (Q): HA 4.050 4.050 4.246 -0.196 RESID 382 (Q): C 177.550 177.550 178.409 -0.859 RESID 382 (Q): CA 58.090 58.090 58.798 -0.708 RESID 382 (Q): CB 31.560 31.560 28.660 2.901 RESID 382 (Q): H 7.690 7.690 8.106 -0.416 RESID 383 (F): N 118.670 118.670 120.724 -2.054 RESID 383 (F): HA 4.490 4.490 4.219 0.271 RESID 383 (F): C 176.570 176.570 177.486 -0.916 RESID 383 (F): CA 59.700 59.700 61.373 -1.673 RESID 383 (F): CB 39.310 39.310 39.073 0.237 RESID 383 (F): H 7.990 7.990 7.894 0.096 RESID 384 (I): N 117.450 117.450 119.794 -2.344 RESID 384 (I): HA 3.730 3.730 3.548 0.182 RESID 384 (I): C 177.450 177.450 177.947 -0.497 RESID 384 (I): CA 63.570 63.570 65.229 -1.659 RESID 384 (I): CB 37.630 37.630 37.700 -0.070 RESID 384 (I): H 7.900 7.900 7.831 0.069 RESID 385 (D): N 119.220 119.220 120.276 -1.056 RESID 385 (D): HA 4.450 4.450 4.413 0.037 RESID 385 (D): C 177.690 177.690 178.119 -0.429 RESID 385 (D): CA 56.370 56.370 57.398 -1.028 RESID 385 (D): CB 41.000 41.000 40.609 0.391 RESID 385 (D): H 7.730 7.730 8.084 -0.354 RESID 386 (Y): N 117.910 117.910 119.719 -1.809 RESID 386 (Y): HA 4.480 4.480 4.175 0.305 RESID 386 (Y): C 176.320 176.320 177.198 -0.878 RESID 386 (Y): CA 58.650 58.650 61.410 -2.760 RESID 386 (Y): CB 38.660 38.660 39.025 -0.365 RESID 386 (Y): H 7.730 7.730 7.882 -0.152 RESID 387 (L): N 120.380 120.380 116.569 3.811 RESID 387 (L): HA 4.210 4.210 4.060 0.150 RESID 387 (L): C 175.900 175.900 177.527 -1.627 RESID 387 (L): CA 55.240 55.240 56.097 -0.857 RESID 387 (L): CB 42.100 42.100 42.342 -0.242 RESID 387 (L): H 7.600 7.600 7.564 0.036 N HA C CA CB H RESID 283 (P): ----- 0.048 ----- 0.465 -0.293 ----- RESID 284 (I): -3.614 -0.145 ----- -0.319 -0.944 0.270 RESID 286 (E): ----- ----- 1.339 0.017 -0.277 ----- RESID 287 (L): 0.724 0.040 -0.985 0.175 -0.497 0.075 RESID 288 (S): 2.021 -0.188 -1.063 0.521 0.035 0.299 RESID 289 (N): -1.120 -0.207 -0.014 0.053 0.237 0.476 RESID 290 (T): 0.219 -0.076 -0.402 0.714 -0.577 0.084 RESID 291 (F): 1.043 -0.123 -0.631 0.869 0.148 0.453 RESID 292 (D): -0.681 -0.126 -0.412 -0.021 -0.107 0.150 RESID 293 (K): -1.403 -0.012 0.534 0.470 0.002 -0.149 RESID 294 (I): 2.478 -0.138 0.784 -0.237 0.466 -0.202 RESID 295 (A): 1.071 -0.271 -0.025 -0.146 -0.535 0.674 RESID 296 (E): -0.588 -0.064 -0.114 0.400 0.054 -0.285 RESID 297 (G): -1.658 ----- -0.425 -0.410 ----- -0.105 RESID 298 (N): 1.012 0.045 -0.914 0.366 -1.452 0.147 RESID 299 (L): -5.355 -0.218 -0.799 -0.351 -0.405 -0.410 RESID 300 (E): -3.801 -0.024 -0.312 -1.229 -0.022 -0.346 RESID 301 (A): 0.474 -0.311 -1.766 0.356 -0.786 -0.781 RESID 302 (E): -1.380 -0.266 0.740 0.360 -0.843 -0.336 RESID 303 (V): 6.638 0.125 ----- 0.596 0.843 0.474 RESID 304 (P): ----- 0.013 ----- 0.140 -0.410 ----- RESID 305 (H): -9.818 0.012 -2.439 0.771 0.492 -0.673 RESID 306 (Q): -3.658 0.043 ----- -0.109 1.956 -0.232 RESID 307 (N): -0.964 -0.070 0.456 -0.506 -0.556 0.118 RESID 308 (R): -1.562 0.229 ----- -0.069 2.096 -0.549 RESID 309 (A): ----- 0.233 -0.379 -1.176 -0.422 ----- RESID 310 (D): -1.510 0.052 -0.379 -0.679 0.936 -0.297 RESID 311 (E): 1.637 0.059 -0.762 ----- ----- 0.917 RESID 312 (I): -0.464 -0.171 -0.479 -0.867 -1.693 -0.108 RESID 313 (G): -0.596 ----- 0.175 -0.270 ----- -0.415 RESID 314 (I): -0.934 -0.049 10.354 0.011 -0.400 0.002 RESID 315 (L): 0.801 0.206 0.134 -0.165 0.014 -0.304 RESID 316 (A): 1.333 -0.124 -0.068 0.484 1.483 0.645 RESID 317 (K): -2.040 -0.048 0.607 1.525 0.750 0.562 RESID 318 (S): 2.174 0.197 0.076 0.256 0.084 0.322 RESID 319 (I): 3.455 0.061 -0.321 -0.022 -0.538 0.679 RESID 320 (E): 2.588 0.679 -0.800 -1.180 -1.248 -0.017 RESID 321 (R): 0.173 -0.068 -0.858 0.927 -0.058 0.172 RESID 322 (L): -0.019 0.144 -0.642 0.361 -0.856 -0.052 RESID 323 (R): 3.411 -0.192 -0.548 0.905 0.376 0.955 RESID 324 (R): -3.022 -0.120 1.225 0.486 -0.066 0.247 RESID 325 (S): 1.178 0.182 0.041 0.061 0.180 0.051 RESID 326 (L): -1.100 0.209 1.429 -0.107 0.131 0.987 RESID 327 (K): 2.475 0.157 -1.133 -0.375 -0.226 0.747 RESID 328 (Q): 0.418 0.022 -0.464 0.097 -0.008 0.054 RESID 329 (L): -1.369 0.127 1.240 0.404 0.763 0.125 RESID 330 (A): 0.362 0.194 0.993 -0.328 -0.128 -0.115 RESID 331 (D): 2.862 0.172 0.806 -0.055 -0.171 0.607 RESID 332 (D): 1.293 0.101 0.896 0.421 -0.749 0.658 RESID 333 (R): 1.777 0.035 -0.436 0.341 -0.128 0.181 RESID 334 (T): -0.483 -0.119 0.057 -0.482 0.251 0.247 RESID 335 (L): 1.367 0.128 1.390 -0.038 0.270 -0.029 RESID 336 (L): 1.789 0.121 0.763 0.000 0.181 0.155 RESID 337 (M): -0.857 0.075 -1.266 -1.701 -0.430 0.407 RESID 338 (A): 1.716 0.034 0.810 -0.078 -0.086 0.175 RESID 339 (G): 0.101 ----- -0.931 0.045 ----- 0.007 RESID 340 (V): -1.178 0.099 -1.320 -0.434 0.260 0.144 RESID 341 (S): -2.755 -0.108 -0.755 -0.725 0.116 -0.214 RESID 342 (H): -2.532 -0.349 0.594 -0.719 -0.180 -0.196 RESID 343 (D): 1.663 0.021 -0.616 0.063 -0.664 0.657 RESID 344 (L): -1.332 0.061 -1.056 0.352 1.459 0.345 RESID 345 (R): -4.771 -0.003 1.020 -0.084 0.378 -0.354 RESID 346 (T): 0.124 0.249 ----- -1.605 2.225 0.054 RESID 347 (P): ----- -0.287 ----- -6.256 0.110 ----- RESID 348 (L): -3.703 0.004 -0.154 0.256 -0.167 -0.632 RESID 349 (T): 1.041 0.038 -0.769 0.177 0.255 0.299 RESID 350 (R): 0.152 ----- 1.416 2.252 1.267 -0.247 RESID 351 (I): 2.644 0.048 -0.784 0.768 0.196 0.131 RESID 352 (R): -0.591 ----- ----- -0.408 ----- 0.159 RESID 354 (A): ----- 0.090 0.776 0.385 -0.915 ----- RESID 355 (T): -6.180 0.054 0.157 -0.070 0.954 0.027 RESID 356 (E): -0.766 0.010 -0.771 -0.596 7.272 -0.397 RESID 357 (M): -0.542 ----- ----- -0.278 -0.839 0.000 RESID 358 (M): -0.267 -0.465 ----- 1.525 0.846 -0.451 RESID 362 (D): 0.548 0.563 0.377 0.727 0.159 0.139 RESID 363 (G): 1.242 ----- ----- 0.275 ----- -0.193 RESID 364 (Y): ----- 0.425 0.379 -0.876 4.587 ----- RESID 365 (L): 3.083 0.071 -0.706 -0.382 0.619 0.021 RESID 366 (A): 1.272 -0.100 -0.107 0.300 0.180 0.289 RESID 367 (E): -1.540 0.089 ----- -0.084 0.152 -0.082 RESID 368 (S): -0.173 -0.195 -0.453 0.291 0.021 -0.221 RESID 369 (I): -0.329 -0.092 ----- 0.402 0.417 0.510 RESID 370 (N): -0.703 -0.059 ----- 1.458 0.791 0.082 RESID 371 (K): 0.125 ----- ----- ----- ----- 0.049 RESID 372 (D): ----- ----- 0.304 ----- ----- ----- RESID 373 (I): 2.660 0.018 0.444 -0.296 -0.737 0.795 RESID 374 (E): 0.532 0.187 0.462 -0.359 -0.285 0.094 RESID 375 (E): 2.057 0.082 0.028 0.749 -0.303 0.106 RESID 376 (C): -1.243 -0.043 ----- 0.986 -0.723 0.110 RESID 377 (N): -1.099 -0.241 2.334 0.282 -0.133 0.327 RESID 378 (A): -0.306 0.007 0.692 0.173 -0.633 0.302 RESID 379 (I): 1.116 0.171 ----- -1.316 0.170 0.356 RESID 381 (E): -0.950 0.035 -0.366 -0.489 0.121 -0.029 RESID 382 (Q): -2.465 -0.196 -0.859 -0.708 2.901 -0.416 RESID 383 (F): -2.054 0.271 -0.916 -1.673 0.237 0.096 RESID 384 (I): -2.344 0.182 -0.497 -1.659 -0.070 0.069 RESID 385 (D): -1.056 0.037 -0.429 -1.028 0.391 -0.354 RESID 386 (Y): -1.809 0.305 -0.878 -2.760 -0.365 -0.152 RESID 387 (L): 3.811 0.150 -1.627 -0.857 -0.242 0.036 DATA CS_STAT_INFO N RMS: 2.339 ppm Count: 91 Average Difference: 0.220 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 98 Average Difference: -0.053 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 1.430 ppm Count: 81 Average Difference: -0.012 +/- 1.438 ppm DATA CS_STAT_INFO CA RMS: 1.007 ppm Count: 97 Average Difference: 0.131 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 92 Average Difference: -0.190 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 91 Average Difference: -0.088 +/- 0.370 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.080 0.290 RESID 281 (T): CA 62.690 62.690 64.919 -2.229 RESID 281 (T): CB 69.730 69.730 68.853 0.877 RESID 283 (P): HA 4.170 4.170 4.415 -0.245 RESID 283 (P): CA 66.080 66.080 65.630 0.450 RESID 283 (P): CB 30.910 30.910 31.210 -0.300 RESID 284 (I): N 115.300 115.300 119.067 -3.767 RESID 284 (I): HA 3.570 3.570 3.720 -0.150 RESID 284 (I): CA 64.830 64.830 65.145 -0.315 RESID 284 (I): CB 36.880 36.880 37.814 -0.934 RESID 284 (I): H 7.600 7.600 7.249 0.351 RESID 286 (E): C 180.810 180.810 179.423 1.387 RESID 286 (E): CA 59.930 59.930 59.743 0.187 RESID 286 (E): CB 29.550 29.550 29.738 -0.188 RESID 287 (L): N 120.740 120.740 120.205 0.535 RESID 287 (L): HA 4.110 4.110 4.059 0.051 RESID 287 (L): C 178.410 178.410 179.205 -0.795 RESID 287 (L): CA 58.100 58.100 58.026 0.074 RESID 287 (L): CB 41.370 41.370 41.902 -0.532 RESID 287 (L): H 8.520 8.520 8.366 0.154 RESID 288 (S): N 118.110 118.110 115.078 3.032 RESID 288 (S): HA 4.100 4.100 4.285 -0.185 RESID 288 (S): C 175.880 175.880 176.948 -1.068 RESID 288 (S): CA 62.700 62.700 62.038 0.662 RESID 288 (S): CB 62.860 62.860 62.934 -0.074 RESID 288 (S): H 8.510 8.510 8.294 0.216 RESID 289 (N): N 119.190 119.190 119.683 -0.493 RESID 289 (N): HA 4.550 4.550 4.565 -0.015 RESID 289 (N): C 177.970 177.970 177.973 -0.003 RESID 289 (N): CA 56.080 56.080 56.056 0.024 RESID 289 (N): CB 38.410 38.410 38.058 0.352 RESID 289 (N): H 8.430 8.430 8.046 0.384 RESID 290 (T): N 118.080 118.080 117.722 0.358 RESID 290 (T): HA 3.890 3.890 4.063 -0.173 RESID 290 (T): C 175.800 175.800 176.248 -0.448 RESID 290 (T): CA 67.860 67.860 66.504 1.356 RESID 290 (T): CB 68.140 68.140 68.347 -0.206 RESID 290 (T): H 7.920 7.920 7.842 0.078 RESID 291 (F): N 122.120 122.120 121.149 0.971 RESID 291 (F): HA 4.010 4.010 4.168 -0.158 RESID 291 (F): C 176.820 176.820 177.558 -0.738 RESID 291 (F): CA 62.940 62.940 62.276 0.664 RESID 291 (F): CB 38.690 38.690 38.455 0.235 RESID 291 (F): H 8.660 8.660 8.197 0.463 RESID 292 (D): N 118.920 118.920 119.678 -0.758 RESID 292 (D): HA 4.290 4.290 4.392 -0.102 RESID 292 (D): C 178.560 178.560 178.907 -0.347 RESID 292 (D): CA 57.720 57.720 58.167 -0.447 RESID 292 (D): CB 40.090 40.090 40.494 -0.404 RESID 292 (D): H 8.240 8.240 8.093 0.147 RESID 293 (K): N 118.360 118.360 119.213 -0.853 RESID 293 (K): HA 4.080 4.080 4.131 -0.051 RESID 293 (K): C 179.610 179.610 178.991 0.619 RESID 293 (K): CA 59.330 59.330 58.756 0.574 RESID 293 (K): CB 32.270 32.270 32.255 0.015 RESID 293 (K): H 7.510 7.510 7.673 -0.163 RESID 294 (I): N 122.110 122.110 119.661 2.449 RESID 294 (I): HA 3.610 3.610 3.752 -0.142 RESID 294 (I): C 179.460 179.460 178.711 0.749 RESID 294 (I): CA 65.020 65.020 65.257 -0.237 RESID 294 (I): CB 38.150 38.150 37.703 0.447 RESID 294 (I): H 7.830 7.830 8.036 -0.206 RESID 295 (A): N 123.760 123.760 122.619 1.141 RESID 295 (A): HA 3.850 3.850 4.111 -0.261 RESID 295 (A): C 178.980 178.980 178.910 0.070 RESID 295 (A): CA 54.770 54.770 54.925 -0.155 RESID 295 (A): CB 17.810 17.810 18.238 -0.429 RESID 295 (A): H 8.850 8.850 8.169 0.681 RESID 296 (E): N 115.640 115.640 117.335 -1.695 RESID 296 (E): HA 4.260 4.260 4.270 -0.010 RESID 296 (E): C 176.660 176.660 177.016 -0.356 RESID 296 (E): CA 56.290 56.290 55.815 0.475 RESID 296 (E): CB 29.830 29.830 29.957 -0.127 RESID 296 (E): H 7.480 7.480 7.806 -0.326 RESID 297 (G): N 106.840 106.840 108.628 -1.788 RESID 297 (G): C 173.990 173.990 174.342 -0.352 RESID 297 (G): CA 45.090 45.090 45.481 -0.391 RESID 297 (G): H 7.830 7.830 7.851 -0.021 RESID 298 (N): N 119.860 119.860 118.817 1.043 RESID 298 (N): HA 4.890 4.890 4.878 0.012 RESID 298 (N): C 174.460 174.460 175.295 -0.835 RESID 298 (N): CA 51.670 51.670 51.242 0.428 RESID 298 (N): CB 36.830 36.830 38.075 -1.245 RESID 298 (N): H 8.190 8.190 8.079 0.111 RESID 299 (L): N 120.360 120.360 125.785 -5.425 RESID 299 (L): HA 4.120 4.120 4.366 -0.246 RESID 299 (L): C 176.110 176.110 176.703 -0.593 RESID 299 (L): CA 55.140 55.140 55.311 -0.171 RESID 299 (L): CB 41.060 41.060 41.171 -0.111 RESID 299 (L): H 7.960 7.960 8.525 -0.565 RESID 300 (E): N 115.540 115.540 118.715 -3.175 RESID 300 (E): HA 4.220 4.220 4.249 -0.029 RESID 300 (E): C 176.020 176.020 176.720 -0.700 RESID 300 (E): CA 55.320 55.320 56.489 -1.169 RESID 300 (E): CB 29.410 29.410 30.291 -0.881 RESID 300 (E): H 7.820 7.820 8.198 -0.378 RESID 301 (A): N 123.500 123.500 123.848 -0.348 RESID 301 (A): HA 3.960 3.960 4.193 -0.233 RESID 301 (A): C 175.350 175.350 177.042 -1.692 RESID 301 (A): CA 52.540 52.540 52.253 0.287 RESID 301 (A): CB 18.860 18.860 19.573 -0.713 RESID 301 (A): H 6.790 6.790 7.645 -0.855 RESID 302 (E): N 120.330 120.330 121.680 -1.350 RESID 302 (E): HA 4.150 4.150 4.434 -0.284 RESID 302 (E): C 176.420 176.420 176.084 0.336 RESID 302 (E): CA 55.560 55.560 55.136 0.424 RESID 302 (E): CB 30.330 30.330 31.139 -0.808 RESID 302 (E): H 7.930 7.930 8.303 -0.373 RESID 303 (V): N 128.340 128.340 121.742 6.598 RESID 303 (V): HA 4.270 4.270 4.246 0.024 RESID 303 (V): CA 60.370 60.370 59.354 1.016 RESID 303 (V): CB 32.210 32.210 31.718 0.492 RESID 303 (V): H 8.800 8.800 8.300 0.500 RESID 304 (P): HA 4.480 4.480 4.499 -0.019 RESID 304 (P): CA 62.680 62.680 62.016 0.664 RESID 304 (P): CB 32.190 32.190 33.105 -0.915 RESID 305 (H): N 103.700 103.700 113.334 -9.634 RESID 305 (H): HA 4.240 4.240 4.233 0.007 RESID 305 (H): C 174.430 174.430 176.901 -2.471 RESID 305 (H): CA 58.230 58.230 57.599 0.631 RESID 305 (H): CB 27.640 27.640 27.354 0.286 RESID 305 (H): H 7.740 7.740 8.384 -0.644 RESID 306 (Q): N 114.530 114.530 118.558 -4.028 RESID 306 (Q): HA 4.070 4.070 4.037 0.033 RESID 306 (Q): CA 58.460 58.460 58.572 -0.112 RESID 306 (Q): CB 30.590 30.590 28.694 1.896 RESID 306 (Q): H 8.000 8.000 8.261 -0.261 RESID 307 (N): N 113.090 113.090 114.187 -1.097 RESID 307 (N): HA 4.690 4.690 4.834 -0.144 RESID 307 (N): C 175.530 175.530 174.864 0.666 RESID 307 (N): CA 52.730 52.730 53.246 -0.516 RESID 307 (N): CB 37.630 37.630 38.443 -0.813 RESID 307 (N): H 8.330 8.330 8.212 0.118 RESID 308 (R): N 119.530 119.530 120.839 -1.309 RESID 308 (R): HA 4.540 4.540 4.360 0.180 RESID 308 (R): CA 56.810 56.810 56.523 0.287 RESID 308 (R): CB 33.160 33.160 31.108 2.051 RESID 308 (R): H 7.140 7.140 7.700 -0.560 RESID 309 (A): HA 4.560 4.560 4.314 0.246 RESID 309 (A): C 176.610 176.610 177.009 -0.399 RESID 309 (A): CA 51.270 51.270 52.562 -1.292 RESID 309 (A): CB 18.860 18.860 19.200 -0.340 RESID 310 (D): N 117.610 117.610 119.007 -1.397 RESID 310 (D): HA 4.700 4.700 4.646 0.054 RESID 310 (D): C 176.680 176.680 177.057 -0.377 RESID 310 (D): CA 52.190 52.190 52.880 -0.690 RESID 310 (D): CB 41.620 41.620 40.682 0.938 RESID 310 (D): H 7.420 7.420 7.716 -0.296 RESID 311 (E): N 119.000 119.000 117.434 1.566 RESID 311 (E): HA 4.120 4.120 4.054 0.066 RESID 311 (E): C 177.840 177.840 178.617 -0.777 RESID 311 (E): H 9.640 9.640 8.721 0.919 RESID 312 (I): N 119.390 119.390 119.751 -0.361 RESID 312 (I): HA 3.570 3.570 3.736 -0.166 RESID 312 (I): C 177.330 177.330 177.813 -0.483 RESID 312 (I): CA 63.630 63.630 64.459 -0.829 RESID 312 (I): CB 35.890 35.890 37.554 -1.664 RESID 312 (I): H 7.400 7.400 7.454 -0.054 RESID 313 (G): N 107.930 107.930 108.564 -0.634 RESID 313 (G): C 176.100 176.100 175.908 0.192 RESID 313 (G): CA 47.020 47.020 47.291 -0.271 RESID 313 (G): H 7.480 7.480 7.911 -0.431 RESID 314 (I): N 121.610 121.610 122.546 -0.936 RESID 314 (I): HA 3.630 3.630 3.681 -0.051 RESID 314 (I): C 187.930 187.930 177.603 10.327 RESID 314 (I): CA 65.020 65.020 65.066 -0.046 RESID 314 (I): CB 37.570 37.570 37.983 -0.413 RESID 314 (I): H 7.570 7.570 7.578 -0.008 RESID 315 (L): N 121.650 121.650 120.884 0.766 RESID 315 (L): HA 4.170 4.170 3.965 0.205 RESID 315 (L): C 178.460 178.460 178.331 0.129 RESID 315 (L): CA 57.790 57.790 57.949 -0.159 RESID 315 (L): CB 41.540 41.540 41.513 0.027 RESID 315 (L): H 7.580 7.580 7.871 -0.291 RESID 316 (A): N 122.590 122.590 121.162 1.428 RESID 316 (A): HA 3.810 3.810 3.891 -0.081 RESID 316 (A): C 179.600 179.600 179.598 0.002 RESID 316 (A): CA 55.880 55.880 55.304 0.576 RESID 316 (A): CB 19.650 19.650 18.167 1.483 RESID 316 (A): H 8.790 8.790 8.096 0.694 RESID 317 (K): N 116.630 116.630 118.828 -2.198 RESID 317 (K): HA 3.930 3.930 3.918 0.012 RESID 317 (K): C 179.780 179.780 179.148 0.632 RESID 317 (K): CA 60.540 60.540 59.571 0.969 RESID 317 (K): CB 32.670 32.670 32.184 0.486 RESID 317 (K): H 8.500 8.500 7.949 0.551 RESID 318 (S): N 118.440 118.440 116.210 2.230 RESID 318 (S): HA 4.400 4.400 4.170 0.230 RESID 318 (S): C 176.730 176.730 176.653 0.077 RESID 318 (S): CA 62.450 62.450 62.288 0.162 RESID 318 (S): CB 62.980 62.980 63.056 -0.076 RESID 318 (S): H 8.070 8.070 7.714 0.356 RESID 319 (I): N 125.300 125.300 121.774 3.526 RESID 319 (I): HA 3.570 3.570 3.541 0.029 RESID 319 (I): C 177.190 177.190 177.517 -0.327 RESID 319 (I): CA 65.220 65.220 65.274 -0.054 RESID 319 (I): CB 37.120 37.120 37.663 -0.544 RESID 319 (I): H 8.250 8.250 7.602 0.648 RESID 320 (E): N 122.800 122.800 120.069 2.731 RESID 320 (E): HA 4.570 4.570 3.881 0.690 RESID 320 (E): C 177.880 177.880 178.770 -0.890 RESID 320 (E): CA 58.270 58.270 59.454 -1.184 RESID 320 (E): CB 27.940 27.940 29.191 -1.251 RESID 320 (E): H 8.090 8.090 8.079 0.011 RESID 321 (R): N 119.530 119.530 119.024 0.506 RESID 321 (R): HA 3.960 3.960 4.064 -0.104 RESID 321 (R): C 178.090 178.090 178.931 -0.841 RESID 321 (R): CA 60.230 60.230 58.425 1.805 RESID 321 (R): CB 30.060 30.060 29.699 0.361 RESID 321 (R): H 7.980 7.980 7.893 0.087 RESID 322 (L): N 121.220 121.220 121.734 -0.514 RESID 322 (L): HA 4.220 4.220 4.082 0.138 RESID 322 (L): C 177.870 177.870 178.712 -0.842 RESID 322 (L): CA 58.130 58.130 57.622 0.508 RESID 322 (L): CB 40.970 40.970 41.797 -0.827 RESID 322 (L): H 7.910 7.910 8.009 -0.099 RESID 323 (R): N 122.150 122.150 118.733 3.417 RESID 323 (R): HA 3.650 3.650 3.842 -0.192 RESID 323 (R): C 177.910 177.910 178.454 -0.544 RESID 323 (R): CA 60.830 60.830 59.935 0.895 RESID 323 (R): CB 30.530 30.530 30.158 0.372 RESID 323 (R): H 9.060 9.060 8.074 0.986 RESID 324 (R): N 115.770 115.770 119.009 -3.239 RESID 324 (R): HA 3.890 3.890 4.004 -0.114 RESID 324 (R): C 179.520 179.520 178.313 1.207 RESID 324 (R): CA 60.070 60.070 59.531 0.539 RESID 324 (R): CB 30.240 30.240 30.303 -0.063 RESID 324 (R): H 8.420 8.420 8.154 0.266 RESID 325 (S): N 117.170 117.170 115.923 1.247 RESID 325 (S): HA 4.370 4.370 4.176 0.194 RESID 325 (S): C 176.900 176.900 176.863 0.037 RESID 325 (S): CA 61.770 61.770 61.463 0.307 RESID 325 (S): CB 63.050 63.050 62.925 0.125 RESID 325 (S): H 8.070 8.070 8.016 0.054 RESID 326 (L): N 122.110 122.110 123.371 -1.261 RESID 326 (L): HA 4.170 4.170 3.973 0.197 RESID 326 (L): C 180.130 180.130 178.693 1.437 RESID 326 (L): CA 57.810 57.810 57.812 -0.002 RESID 326 (L): CB 41.810 41.810 41.685 0.125 RESID 326 (L): H 8.830 8.830 7.843 0.987 RESID 327 (K): N 121.730 121.730 119.271 2.459 RESID 327 (K): HA 4.000 4.000 3.841 0.159 RESID 327 (K): C 177.690 177.690 178.830 -1.140 RESID 327 (K): CA 59.350 59.350 59.719 -0.370 RESID 327 (K): CB 32.020 32.020 32.239 -0.219 RESID 327 (K): H 8.430 8.430 7.664 0.766 RESID 328 (Q): N 119.590 119.590 119.205 0.385 RESID 328 (Q): HA 4.080 4.080 4.057 0.023 RESID 328 (Q): C 177.960 177.960 178.438 -0.478 RESID 328 (Q): CA 58.810 58.810 58.680 0.130 RESID 328 (Q): CB 28.350 28.350 28.347 0.003 RESID 328 (Q): H 7.960 7.960 7.885 0.075 RESID 329 (L): N 119.180 119.180 120.499 -1.319 RESID 329 (L): HA 4.150 4.150 4.023 0.127 RESID 329 (L): C 179.580 179.580 178.343 1.237 RESID 329 (L): CA 58.080 58.080 57.672 0.408 RESID 329 (L): CB 42.230 42.230 41.464 0.766 RESID 329 (L): H 8.100 8.100 7.935 0.165 RESID 330 (A): N 122.110 122.110 121.716 0.394 RESID 330 (A): HA 4.120 4.120 3.926 0.194 RESID 330 (A): C 180.530 180.530 179.526 1.004 RESID 330 (A): CA 55.170 55.170 55.486 -0.316 RESID 330 (A): CB 17.850 17.850 17.978 -0.128 RESID 330 (A): H 7.850 7.850 7.988 -0.138 RESID 331 (D): N 121.540 121.540 118.959 2.581 RESID 331 (D): HA 4.500 4.500 4.346 0.154 RESID 331 (D): C 179.080 179.080 178.459 0.621 RESID 331 (D): CA 57.480 57.480 57.487 -0.007 RESID 331 (D): CB 40.040 40.040 40.280 -0.240 RESID 331 (D): H 8.460 8.460 7.912 0.548 RESID 332 (D): N 121.800 121.800 120.549 1.251 RESID 332 (D): HA 4.440 4.440 4.372 0.068 RESID 332 (D): C 179.100 179.100 178.273 0.827 RESID 332 (D): CA 57.550 57.550 57.347 0.203 RESID 332 (D): CB 40.210 40.210 41.268 -1.058 RESID 332 (D): H 8.760 8.760 8.007 0.753 RESID 333 (R): N 121.330 121.330 119.238 2.092 RESID 333 (R): HA 4.080 4.080 4.038 0.042 RESID 333 (R): C 178.180 178.180 178.602 -0.422 RESID 333 (R): CA 60.140 60.140 59.683 0.457 RESID 333 (R): CB 30.180 30.180 30.288 -0.108 RESID 333 (R): H 8.230 8.230 8.005 0.225 RESID 334 (T): N 116.080 116.080 116.635 -0.555 RESID 334 (T): HA 3.950 3.950 4.079 -0.129 RESID 334 (T): C 176.690 176.690 176.644 0.046 RESID 334 (T): CA 66.830 66.830 67.079 -0.249 RESID 334 (T): CB 68.670 68.670 68.315 0.355 RESID 334 (T): H 8.070 8.070 7.858 0.212 RESID 335 (L): N 122.820 122.820 121.428 1.392 RESID 335 (L): HA 4.140 4.140 4.013 0.127 RESID 335 (L): C 180.040 180.040 178.711 1.329 RESID 335 (L): CA 57.860 57.860 57.832 0.028 RESID 335 (L): CB 41.890 41.890 41.532 0.358 RESID 335 (L): H 7.780 7.780 7.789 -0.009 RESID 336 (L): N 122.200 122.200 120.286 1.914 RESID 336 (L): HA 4.110 4.110 3.992 0.118 RESID 336 (L): C 179.360 179.360 178.639 0.721 RESID 336 (L): CA 58.030 58.030 57.971 0.059 RESID 336 (L): CB 42.040 42.040 41.836 0.204 RESID 336 (L): H 8.200 8.200 7.944 0.256 RESID 337 (M): N 117.140 117.140 118.053 -0.913 RESID 337 (M): HA 4.160 4.160 4.065 0.095 RESID 337 (M): C 177.000 177.000 178.241 -1.241 RESID 337 (M): CA 58.020 58.020 59.689 -1.669 RESID 337 (M): CB 31.960 31.960 32.400 -0.440 RESID 337 (M): H 8.340 8.340 7.960 0.380 RESID 338 (A): N 122.850 122.850 121.061 1.789 RESID 338 (A): HA 4.130 4.130 4.110 0.020 RESID 338 (A): C 180.420 180.420 179.630 0.790 RESID 338 (A): CA 55.050 55.050 55.111 -0.061 RESID 338 (A): CB 18.030 18.030 18.164 -0.134 RESID 338 (A): H 8.030 8.030 7.885 0.145 RESID 339 (G): N 107.140 107.140 107.015 0.125 RESID 339 (G): C 175.240 175.240 176.170 -0.930 RESID 339 (G): CA 47.190 47.190 47.061 0.129 RESID 339 (G): H 8.010 8.010 7.937 0.073 RESID 340 (V): N 121.560 121.560 122.943 -1.383 RESID 340 (V): HA 3.810 3.810 3.671 0.139 RESID 340 (V): C 176.960 176.960 178.324 -1.364 RESID 340 (V): CA 65.770 65.770 66.091 -0.321 RESID 340 (V): CB 31.920 31.920 31.726 0.194 RESID 340 (V): H 8.070 8.070 7.916 0.154 RESID 341 (S): N 112.890 112.890 115.296 -2.406 RESID 341 (S): HA 3.980 3.980 4.067 -0.087 RESID 341 (S): C 175.860 175.860 176.060 -0.200 RESID 341 (S): CA 61.430 61.430 62.590 -1.160 RESID 341 (S): CB 63.090 63.090 62.938 0.152 RESID 341 (S): H 7.840 7.840 7.977 -0.137 RESID 342 (H): N 119.110 119.110 121.737 -2.627 RESID 342 (H): HA 3.930 3.930 4.278 -0.348 RESID 342 (H): C 177.780 177.780 177.229 0.551 RESID 342 (H): CA 59.360 59.360 60.108 -0.749 RESID 342 (H): CB 29.980 29.980 30.159 -0.179 RESID 342 (H): H 7.700 7.700 7.863 -0.163 RESID 343 (D): N 120.910 120.910 119.420 1.490 RESID 343 (D): HA 4.460 4.460 4.445 0.015 RESID 343 (D): C 178.470 178.470 179.052 -0.582 RESID 343 (D): CA 57.280 57.280 57.309 -0.029 RESID 343 (D): CB 39.910 39.910 40.578 -0.668 RESID 343 (D): H 8.740 8.740 8.034 0.706 RESID 344 (L): N 118.330 118.330 119.562 -1.232 RESID 344 (L): HA 4.210 4.210 4.110 0.100 RESID 344 (L): C 177.010 177.010 178.202 -1.192 RESID 344 (L): CA 56.900 56.900 56.829 0.071 RESID 344 (L): CB 43.220 43.220 41.705 1.515 RESID 344 (L): H 8.280 8.280 8.022 0.258 RESID 345 (R): N 114.530 114.530 118.747 -4.217 RESID 345 (R): HA 3.940 3.940 3.899 0.041 RESID 345 (R): C 178.840 178.840 177.788 1.052 RESID 345 (R): CA 59.550 59.550 59.782 -0.232 RESID 345 (R): CB 30.240 30.240 29.881 0.359 RESID 345 (R): H 7.470 7.470 7.833 -0.363 RESID 346 (T): N 115.740 115.740 115.230 0.510 RESID 346 (T): HA 4.380 4.380 4.185 0.195 RESID 346 (T): CA 66.650 66.650 68.150 -1.500 RESID 346 (T): CB 69.090 69.090 66.248 2.842 RESID 346 (T): H 7.590 7.590 7.623 -0.033 RESID 347 (P): HA 3.960 3.960 4.261 -0.301 RESID 347 (P): CA 59.580 59.580 65.859 -6.279 RESID 347 (P): CB 31.380 31.380 31.214 0.166 RESID 348 (L): N 114.940 114.940 118.663 -3.723 RESID 348 (L): HA 3.950 3.950 3.947 0.003 RESID 348 (L): C 179.120 179.120 179.284 -0.164 RESID 348 (L): CA 58.450 58.450 58.177 0.273 RESID 348 (L): CB 41.360 41.360 41.531 -0.171 RESID 348 (L): H 6.890 6.890 7.519 -0.629 RESID 349 (T): N 116.280 116.280 115.231 1.049 RESID 349 (T): HA 3.930 3.930 3.888 0.042 RESID 349 (T): C 176.100 176.100 176.868 -0.768 RESID 349 (T): CA 66.760 66.760 66.558 0.202 RESID 349 (T): CB 68.770 68.770 68.489 0.281 RESID 349 (T): H 8.150 8.150 7.877 0.273 RESID 350 (R): N 121.320 121.320 121.241 0.079 RESID 350 (R): C 180.130 180.130 178.729 1.401 RESID 350 (R): CA 61.030 61.030 58.863 2.167 RESID 350 (R): CB 30.930 30.930 29.730 1.200 RESID 350 (R): H 7.550 7.550 7.778 -0.228 RESID 351 (I): N 122.390 122.390 119.708 2.682 RESID 351 (I): HA 3.720 3.720 3.672 0.048 RESID 351 (I): C 177.070 177.070 177.799 -0.729 RESID 351 (I): CA 65.960 65.960 65.166 0.794 RESID 351 (I): CB 37.600 37.600 37.415 0.185 RESID 351 (I): H 8.090 8.090 7.903 0.187 RESID 352 (R): N 120.450 120.450 121.083 -0.633 RESID 352 (R): CA 59.340 59.340 59.751 -0.411 RESID 352 (R): H 7.760 7.760 7.497 0.263 RESID 354 (A): HA 4.140 4.140 4.074 0.066 RESID 354 (A): C 180.620 180.620 179.768 0.852 RESID 354 (A): CA 55.150 55.150 54.674 0.476 RESID 354 (A): CB 17.860 17.860 18.897 -1.037 RESID 355 (T): N 107.520 107.520 112.970 -5.450 RESID 355 (T): HA 4.040 4.040 3.970 0.070 RESID 355 (T): C 177.250 177.250 177.027 0.223 RESID 355 (T): CA 65.160 65.160 65.307 -0.147 RESID 355 (T): CB 68.960 68.960 68.537 0.423 RESID 355 (T): H 7.970 7.970 7.947 0.023 RESID 356 (E): N 120.490 120.490 120.868 -0.378 RESID 356 (E): HA 4.090 4.090 4.121 -0.031 RESID 356 (E): C 177.280 177.280 178.078 -0.798 RESID 356 (E): CA 58.020 58.020 58.517 -0.497 RESID 356 (E): CB 36.360 36.360 28.920 7.440 RESID 356 (E): H 7.390 7.390 7.823 -0.433 RESID 357 (M): N 115.660 115.660 116.043 -0.383 RESID 357 (M): CA 55.030 55.030 55.378 -0.348 RESID 357 (M): CB 32.660 32.660 33.351 -0.691 RESID 357 (M): H 7.500 7.500 7.528 -0.028 RESID 358 (M): N 119.470 119.470 119.657 -0.187 RESID 358 (M): HA 3.970 3.970 4.433 -0.463 RESID 358 (M): CA 57.260 57.260 55.721 1.539 RESID 358 (M): CB 33.940 33.940 33.078 0.862 RESID 358 (M): H 7.010 7.010 7.553 -0.543 RESID 362 (D): N 118.710 118.710 118.273 0.437 RESID 362 (D): HA 5.100 5.100 4.517 0.583 RESID 362 (D): C 176.740 176.740 176.390 0.350 RESID 362 (D): CA 53.680 53.680 53.113 0.567 RESID 362 (D): CB 40.930 40.930 41.020 -0.090 RESID 362 (D): H 7.620 7.620 7.499 0.121 RESID 363 (G): N 110.380 110.380 109.131 1.249 RESID 363 (G): CA 47.880 47.880 47.610 0.270 RESID 363 (G): H 7.930 7.930 8.120 -0.190 RESID 364 (Y): HA 4.690 4.690 4.271 0.419 RESID 364 (Y): C 177.610 177.610 177.222 0.388 RESID 364 (Y): CA 58.360 58.360 59.216 -0.856 RESID 364 (Y): CB 41.800 41.800 37.227 4.573 RESID 365 (L): N 123.910 123.910 121.157 2.753 RESID 365 (L): HA 3.920 3.920 3.916 0.004 RESID 365 (L): C 178.180 178.180 178.911 -0.731 RESID 365 (L): CA 56.730 56.730 57.073 -0.343 RESID 365 (L): CB 41.930 41.930 41.493 0.437 RESID 365 (L): H 7.090 7.090 7.087 0.003 RESID 366 (A): N 122.990 122.990 121.394 1.596 RESID 366 (A): HA 3.840 3.840 3.941 -0.101 RESID 366 (A): C 179.610 179.610 179.832 -0.222 RESID 366 (A): CA 55.240 55.240 55.053 0.187 RESID 366 (A): CB 18.420 18.420 18.212 0.207 RESID 366 (A): H 7.880 7.880 7.559 0.321 RESID 367 (E): N 116.920 116.920 118.208 -1.288 RESID 367 (E): HA 4.010 4.010 3.962 0.048 RESID 367 (E): CA 59.420 59.420 59.235 0.185 RESID 367 (E): CB 29.620 29.620 29.145 0.475 RESID 367 (E): H 8.110 8.110 8.177 -0.067 RESID 368 (S): N 115.550 115.550 116.159 -0.609 RESID 368 (S): HA 4.010 4.010 4.216 -0.206 RESID 368 (S): C 176.360 176.360 176.945 -0.585 RESID 368 (S): CA 61.780 61.780 62.194 -0.414 RESID 368 (S): CB 63.080 63.080 62.999 0.081 RESID 368 (S): H 7.530 7.530 7.857 -0.327 RESID 369 (I): N 121.690 121.690 122.335 -0.645 RESID 369 (I): HA 3.820 3.820 3.949 -0.129 RESID 369 (I): CA 65.470 65.470 65.011 0.459 RESID 369 (I): CB 38.110 38.110 37.643 0.467 RESID 369 (I): H 8.380 8.380 7.906 0.474 RESID 370 (N): N 117.610 117.610 118.245 -0.635 RESID 370 (N): HA 4.320 4.320 4.377 -0.057 RESID 370 (N): CA 57.520 57.520 56.559 0.961 RESID 370 (N): CB 38.570 38.570 37.920 0.650 RESID 370 (N): H 8.240 8.240 8.159 0.082 RESID 371 (K): N 121.310 121.310 120.571 0.739 RESID 371 (K): H 7.930 7.930 7.885 0.045 RESID 372 (D): C 179.300 179.300 179.009 0.291 RESID 373 (I): N 122.910 122.910 120.296 2.614 RESID 373 (I): HA 3.630 3.630 3.609 0.021 RESID 373 (I): C 178.330 178.330 177.887 0.443 RESID 373 (I): CA 65.050 65.050 65.376 -0.326 RESID 373 (I): CB 37.010 37.010 37.746 -0.736 RESID 373 (I): H 8.690 8.690 7.885 0.805 RESID 374 (E): N 120.310 120.310 119.687 0.623 RESID 374 (E): HA 4.120 4.120 3.934 0.186 RESID 374 (E): C 179.740 179.740 179.301 0.439 RESID 374 (E): CA 59.570 59.570 59.915 -0.345 RESID 374 (E): CB 28.910 28.910 29.196 -0.286 RESID 374 (E): H 8.030 8.030 7.930 0.100 RESID 375 (E): N 121.960 121.960 120.010 1.950 RESID 375 (E): HA 4.140 4.140 4.064 0.076 RESID 375 (E): C 178.810 178.810 178.732 0.078 RESID 375 (E): CA 59.830 59.830 59.109 0.721 RESID 375 (E): CB 29.220 29.220 29.502 -0.282 RESID 375 (E): H 8.050 8.050 7.970 0.080 RESID 376 (C): N 117.240 117.240 118.405 -1.165 RESID 376 (C): HA 3.980 3.980 3.996 -0.016 RESID 376 (C): CA 64.720 64.720 63.996 0.724 RESID 376 (C): CB 27.120 27.120 27.906 -0.786 RESID 376 (C): H 8.140 8.140 8.024 0.116 RESID 377 (N): N 117.140 117.140 118.271 -1.131 RESID 377 (N): HA 4.200 4.200 4.456 -0.256 RESID 377 (N): C 179.750 179.750 177.197 2.553 RESID 377 (N): CA 56.570 56.570 55.969 0.601 RESID 377 (N): CB 38.420 38.420 38.240 0.180 RESID 377 (N): H 8.450 8.450 8.145 0.305 RESID 378 (A): N 122.800 122.800 122.812 -0.012 RESID 378 (A): HA 4.130 4.130 4.009 0.121 RESID 378 (A): C 180.510 180.510 179.424 1.086 RESID 378 (A): CA 55.120 55.120 55.213 -0.093 RESID 378 (A): CB 17.960 17.960 18.609 -0.649 RESID 378 (A): H 8.050 8.050 7.774 0.276 RESID 379 (I): N 120.320 120.320 119.350 0.970 RESID 379 (I): HA 3.810 3.810 3.615 0.195 RESID 379 (I): CA 64.560 64.560 65.672 -1.112 RESID 379 (I): CB 38.080 38.080 37.897 0.183 RESID 379 (I): H 7.990 7.990 7.718 0.272 RESID 381 (E): N 118.800 118.800 119.720 -0.920 RESID 381 (E): HA 3.970 3.970 4.000 -0.030 RESID 381 (E): C 178.440 178.440 178.839 -0.399 RESID 381 (E): CA 59.260 59.260 59.482 -0.222 RESID 381 (E): CB 29.570 29.570 29.283 0.287 RESID 381 (E): H 8.080 8.080 8.120 -0.040 RESID 382 (Q): N 117.000 117.000 119.970 -2.970 RESID 382 (Q): HA 4.050 4.050 4.321 -0.271 RESID 382 (Q): C 177.550 177.550 178.353 -0.803 RESID 382 (Q): CA 58.090 58.090 58.719 -0.629 RESID 382 (Q): CB 31.560 31.560 28.377 3.183 RESID 382 (Q): H 7.690 7.690 8.146 -0.456 RESID 383 (F): N 118.670 118.670 120.699 -2.029 RESID 383 (F): HA 4.490 4.490 4.238 0.252 RESID 383 (F): C 176.570 176.570 177.448 -0.878 RESID 383 (F): CA 59.700 59.700 61.309 -1.609 RESID 383 (F): CB 39.310 39.310 39.066 0.245 RESID 383 (F): H 7.990 7.990 7.892 0.098 RESID 384 (I): N 117.450 117.450 119.770 -2.320 RESID 384 (I): HA 3.730 3.730 3.538 0.192 RESID 384 (I): C 177.450 177.450 177.928 -0.478 RESID 384 (I): CA 63.570 63.570 65.076 -1.506 RESID 384 (I): CB 37.630 37.630 37.672 -0.042 RESID 384 (I): H 7.900 7.900 7.881 0.019 RESID 385 (D): N 119.220 119.220 120.516 -1.296 RESID 385 (D): HA 4.450 4.450 4.430 0.020 RESID 385 (D): C 177.690 177.690 178.137 -0.447 RESID 385 (D): CA 56.370 56.370 57.252 -0.882 RESID 385 (D): CB 41.000 41.000 40.559 0.441 RESID 385 (D): H 7.730 7.730 7.988 -0.258 RESID 386 (Y): N 117.910 117.910 119.172 -1.262 RESID 386 (Y): HA 4.480 4.480 4.209 0.271 RESID 386 (Y): C 176.320 176.320 176.924 -0.604 RESID 386 (Y): CA 58.650 58.650 60.921 -2.271 RESID 386 (Y): CB 38.660 38.660 38.978 -0.318 RESID 386 (Y): H 7.730 7.730 7.716 0.014 RESID 387 (L): N 120.380 120.380 118.546 1.834 RESID 387 (L): HA 4.210 4.210 4.017 0.193 RESID 387 (L): C 175.900 175.900 178.038 -2.138 RESID 387 (L): CA 55.240 55.240 56.227 -0.987 RESID 387 (L): CB 42.100 42.100 42.269 -0.169 RESID 387 (L): H 7.600 7.600 7.621 -0.021 N HA C CA CB H RESID 283 (P): ----- -0.245 ----- 0.450 -0.300 ----- RESID 284 (I): -3.767 -0.150 ----- -0.315 -0.934 0.351 RESID 286 (E): ----- ----- 1.387 0.187 -0.188 ----- RESID 287 (L): 0.535 0.051 -0.795 0.074 -0.532 0.154 RESID 288 (S): 3.032 -0.185 -1.068 0.662 -0.074 0.216 RESID 289 (N): -0.493 -0.015 -0.003 0.024 0.352 0.384 RESID 290 (T): 0.358 -0.173 -0.448 1.356 -0.206 0.078 RESID 291 (F): 0.971 -0.158 -0.738 0.664 0.235 0.463 RESID 292 (D): -0.758 -0.102 -0.347 -0.447 -0.404 0.147 RESID 293 (K): -0.853 -0.051 0.619 0.574 0.015 -0.163 RESID 294 (I): 2.449 -0.142 0.749 -0.237 0.447 -0.206 RESID 295 (A): 1.141 -0.261 0.070 -0.155 -0.429 0.681 RESID 296 (E): -1.695 -0.010 -0.356 0.475 -0.127 -0.326 RESID 297 (G): -1.788 ----- -0.352 -0.391 ----- -0.021 RESID 298 (N): 1.043 0.012 -0.835 0.428 -1.245 0.111 RESID 299 (L): -5.425 -0.246 -0.593 -0.171 -0.111 -0.565 RESID 300 (E): -3.175 -0.029 -0.700 -1.169 -0.881 -0.378 RESID 301 (A): -0.348 -0.233 -1.692 0.287 -0.713 -0.855 RESID 302 (E): -1.350 -0.284 0.336 0.424 -0.808 -0.373 RESID 303 (V): 6.598 0.024 ----- 1.016 0.492 0.500 RESID 304 (P): ----- -0.019 ----- 0.664 -0.915 ----- RESID 305 (H): -9.634 0.007 -2.471 0.631 0.286 -0.644 RESID 306 (Q): -4.028 0.033 ----- -0.112 1.896 -0.261 RESID 307 (N): -1.097 -0.144 0.666 -0.516 -0.813 0.118 RESID 308 (R): -1.309 0.180 ----- 0.287 2.051 -0.560 RESID 309 (A): ----- 0.246 -0.399 -1.292 -0.340 ----- RESID 310 (D): -1.397 0.054 -0.377 -0.690 0.938 -0.296 RESID 311 (E): 1.566 0.066 -0.777 ----- ----- 0.919 RESID 312 (I): -0.361 -0.166 -0.483 -0.829 -1.664 -0.054 RESID 313 (G): -0.634 ----- 0.192 -0.271 ----- -0.431 RESID 314 (I): -0.936 -0.051 10.327 -0.046 -0.413 -0.008 RESID 315 (L): 0.766 0.205 0.129 -0.159 0.027 -0.291 RESID 316 (A): 1.428 -0.081 0.002 0.576 1.483 0.694 RESID 317 (K): -2.198 0.012 0.632 0.969 0.486 0.551 RESID 318 (S): 2.230 0.230 0.077 0.162 -0.076 0.356 RESID 319 (I): 3.526 0.029 -0.327 -0.054 -0.544 0.648 RESID 320 (E): 2.731 0.690 -0.890 -1.184 -1.251 0.011 RESID 321 (R): 0.506 -0.104 -0.841 1.805 0.361 0.087 RESID 322 (L): -0.514 0.138 -0.842 0.508 -0.827 -0.099 RESID 323 (R): 3.417 -0.192 -0.544 0.895 0.372 0.986 RESID 324 (R): -3.239 -0.114 1.207 0.539 -0.063 0.266 RESID 325 (S): 1.247 0.194 0.037 0.307 0.125 0.054 RESID 326 (L): -1.261 0.197 1.437 -0.002 0.125 0.987 RESID 327 (K): 2.459 0.159 -1.140 -0.370 -0.219 0.766 RESID 328 (Q): 0.385 0.023 -0.478 0.130 0.003 0.075 RESID 329 (L): -1.319 0.127 1.237 0.408 0.766 0.165 RESID 330 (A): 0.394 0.194 1.004 -0.316 -0.128 -0.138 RESID 331 (D): 2.581 0.154 0.621 -0.007 -0.240 0.548 RESID 332 (D): 1.251 0.068 0.827 0.203 -1.058 0.753 RESID 333 (R): 2.092 0.042 -0.422 0.457 -0.108 0.225 RESID 334 (T): -0.555 -0.129 0.046 -0.249 0.355 0.212 RESID 335 (L): 1.392 0.127 1.329 0.028 0.358 -0.009 RESID 336 (L): 1.914 0.118 0.721 0.059 0.204 0.256 RESID 337 (M): -0.913 0.095 -1.241 -1.669 -0.440 0.380 RESID 338 (A): 1.789 0.020 0.790 -0.061 -0.134 0.145 RESID 339 (G): 0.125 ----- -0.930 0.129 ----- 0.073 RESID 340 (V): -1.383 0.139 -1.364 -0.321 0.194 0.154 RESID 341 (S): -2.406 -0.087 -0.200 -1.160 0.152 -0.137 RESID 342 (H): -2.627 -0.348 0.551 -0.749 -0.179 -0.163 RESID 343 (D): 1.490 0.015 -0.582 -0.029 -0.668 0.706 RESID 344 (L): -1.232 0.100 -1.192 0.071 1.515 0.258 RESID 345 (R): -4.217 0.041 1.052 -0.232 0.359 -0.363 RESID 346 (T): 0.510 0.195 ----- -1.500 2.842 -0.033 RESID 347 (P): ----- -0.301 ----- -6.279 0.166 ----- RESID 348 (L): -3.723 0.003 -0.164 0.273 -0.171 -0.629 RESID 349 (T): 1.049 0.042 -0.768 0.202 0.281 0.273 RESID 350 (R): 0.079 ----- 1.401 2.167 1.200 -0.228 RESID 351 (I): 2.682 0.048 -0.729 0.794 0.185 0.187 RESID 352 (R): -0.633 ----- ----- -0.411 ----- 0.263 RESID 354 (A): ----- 0.066 0.852 0.476 -1.037 ----- RESID 355 (T): -5.450 0.070 0.223 -0.147 0.423 0.023 RESID 356 (E): -0.378 -0.031 -0.798 -0.497 7.440 -0.433 RESID 357 (M): -0.383 ----- ----- -0.348 -0.691 -0.028 RESID 358 (M): -0.187 -0.463 ----- 1.539 0.862 -0.543 RESID 362 (D): 0.437 0.583 0.350 0.567 -0.090 0.121 RESID 363 (G): 1.249 ----- ----- 0.270 ----- -0.190 RESID 364 (Y): ----- 0.419 0.388 -0.856 4.573 ----- RESID 365 (L): 2.753 0.004 -0.731 -0.343 0.437 0.003 RESID 366 (A): 1.596 -0.101 -0.222 0.187 0.207 0.321 RESID 367 (E): -1.288 0.048 ----- 0.185 0.475 -0.067 RESID 368 (S): -0.609 -0.206 -0.585 -0.414 0.081 -0.327 RESID 369 (I): -0.645 -0.129 ----- 0.459 0.467 0.474 RESID 370 (N): -0.635 -0.057 ----- 0.961 0.650 0.082 RESID 371 (K): 0.739 ----- ----- ----- ----- 0.045 RESID 372 (D): ----- ----- 0.291 ----- ----- ----- RESID 373 (I): 2.614 0.021 0.443 -0.326 -0.736 0.805 RESID 374 (E): 0.623 0.186 0.439 -0.345 -0.286 0.100 RESID 375 (E): 1.950 0.076 0.078 0.721 -0.282 0.080 RESID 376 (C): -1.165 -0.016 ----- 0.724 -0.786 0.116 RESID 377 (N): -1.131 -0.256 2.553 0.601 0.180 0.305 RESID 378 (A): -0.012 0.121 1.086 -0.093 -0.649 0.276 RESID 379 (I): 0.970 0.195 ----- -1.112 0.183 0.272 RESID 381 (E): -0.920 -0.030 -0.399 -0.222 0.287 -0.040 RESID 382 (Q): -2.970 -0.271 -0.803 -0.629 3.183 -0.456 RESID 383 (F): -2.029 0.252 -0.878 -1.609 0.245 0.098 RESID 384 (I): -2.320 0.192 -0.478 -1.506 -0.042 0.019 RESID 385 (D): -1.296 0.020 -0.447 -0.882 0.441 -0.258 RESID 386 (Y): -1.262 0.271 -0.604 -2.271 -0.318 0.014 RESID 387 (L): 1.834 0.193 -2.138 -0.987 -0.169 -0.021 DATA CS_STAT_INFO N RMS: 2.289 ppm Count: 91 Average Difference: 0.214 +/- 2.292 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 98 Average Difference: -0.047 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.439 ppm Count: 81 Average Difference: -0.012 +/- 1.448 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 97 Average Difference: 0.110 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 92 Average Difference: -0.185 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 91 Average Difference: -0.085 +/- 0.380 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.079 0.291 RESID 281 (T): CA 62.690 62.690 65.222 -2.532 RESID 281 (T): CB 69.730 69.730 68.960 0.770 RESID 283 (P): HA 4.170 4.170 4.099 0.071 RESID 283 (P): CA 66.080 66.080 65.603 0.478 RESID 283 (P): CB 30.910 30.910 31.188 -0.278 RESID 284 (I): N 115.300 115.300 118.950 -3.650 RESID 284 (I): HA 3.570 3.570 3.718 -0.148 RESID 284 (I): CA 64.830 64.830 65.159 -0.329 RESID 284 (I): CB 36.880 36.880 37.828 -0.948 RESID 284 (I): H 7.600 7.600 7.300 0.300 RESID 286 (E): C 180.810 180.810 179.736 1.074 RESID 286 (E): CA 59.930 59.930 59.825 0.105 RESID 286 (E): CB 29.550 29.550 29.840 -0.290 RESID 287 (L): N 120.740 120.740 120.432 0.308 RESID 287 (L): HA 4.110 4.110 4.068 0.042 RESID 287 (L): C 178.410 178.410 179.239 -0.829 RESID 287 (L): CA 58.100 58.100 57.965 0.135 RESID 287 (L): CB 41.370 41.370 41.850 -0.480 RESID 287 (L): H 8.520 8.520 8.479 0.041 RESID 288 (S): N 118.110 118.110 115.223 2.887 RESID 288 (S): HA 4.100 4.100 4.297 -0.197 RESID 288 (S): C 175.880 175.880 176.942 -1.062 RESID 288 (S): CA 62.700 62.700 62.157 0.543 RESID 288 (S): CB 62.860 62.860 62.943 -0.083 RESID 288 (S): H 8.510 8.510 8.239 0.271 RESID 289 (N): N 119.190 119.190 120.014 -0.824 RESID 289 (N): HA 4.550 4.550 4.750 -0.200 RESID 289 (N): C 177.970 177.970 178.056 -0.086 RESID 289 (N): CA 56.080 56.080 56.077 0.003 RESID 289 (N): CB 38.410 38.410 38.160 0.250 RESID 289 (N): H 8.430 8.430 8.047 0.383 RESID 290 (T): N 118.080 118.080 118.170 -0.090 RESID 290 (T): HA 3.890 3.890 4.001 -0.111 RESID 290 (T): C 175.800 175.800 176.240 -0.440 RESID 290 (T): CA 67.860 67.860 67.333 0.527 RESID 290 (T): CB 68.140 68.140 68.605 -0.465 RESID 290 (T): H 7.920 7.920 7.931 -0.011 RESID 291 (F): N 122.120 122.120 120.828 1.292 RESID 291 (F): HA 4.010 4.010 4.136 -0.126 RESID 291 (F): C 176.820 176.820 177.361 -0.541 RESID 291 (F): CA 62.940 62.940 62.185 0.755 RESID 291 (F): CB 38.690 38.690 38.558 0.132 RESID 291 (F): H 8.660 8.660 8.175 0.485 RESID 292 (D): N 118.920 118.920 119.679 -0.759 RESID 292 (D): HA 4.290 4.290 4.406 -0.116 RESID 292 (D): C 178.560 178.560 178.991 -0.431 RESID 292 (D): CA 57.720 57.720 57.760 -0.040 RESID 292 (D): CB 40.090 40.090 40.245 -0.155 RESID 292 (D): H 8.240 8.240 8.115 0.125 RESID 293 (K): N 118.360 118.360 119.507 -1.147 RESID 293 (K): HA 4.080 4.080 4.085 -0.005 RESID 293 (K): C 179.610 179.610 178.987 0.623 RESID 293 (K): CA 59.330 59.330 59.534 -0.204 RESID 293 (K): CB 32.270 32.270 32.479 -0.209 RESID 293 (K): H 7.510 7.510 7.653 -0.143 RESID 294 (I): N 122.110 122.110 120.042 2.068 RESID 294 (I): HA 3.610 3.610 3.765 -0.155 RESID 294 (I): C 179.460 179.460 178.707 0.753 RESID 294 (I): CA 65.020 65.020 65.109 -0.089 RESID 294 (I): CB 38.150 38.150 37.813 0.337 RESID 294 (I): H 7.830 7.830 8.048 -0.218 RESID 295 (A): N 123.760 123.760 122.675 1.085 RESID 295 (A): HA 3.850 3.850 4.095 -0.245 RESID 295 (A): C 178.980 178.980 178.938 0.042 RESID 295 (A): CA 54.770 54.770 54.950 -0.180 RESID 295 (A): CB 17.810 17.810 18.195 -0.385 RESID 295 (A): H 8.850 8.850 8.082 0.768 RESID 296 (E): N 115.640 115.640 117.342 -1.702 RESID 296 (E): HA 4.260 4.260 4.240 0.020 RESID 296 (E): C 176.660 176.660 177.069 -0.409 RESID 296 (E): CA 56.290 56.290 55.947 0.343 RESID 296 (E): CB 29.830 29.830 29.983 -0.153 RESID 296 (E): H 7.480 7.480 7.803 -0.324 RESID 297 (G): N 106.840 106.840 108.573 -1.733 RESID 297 (G): C 173.990 173.990 174.279 -0.289 RESID 297 (G): CA 45.090 45.090 45.367 -0.277 RESID 297 (G): H 7.830 7.830 7.893 -0.063 RESID 298 (N): N 119.860 119.860 118.933 0.927 RESID 298 (N): HA 4.890 4.890 4.839 0.051 RESID 298 (N): C 174.460 174.460 175.363 -0.903 RESID 298 (N): CA 51.670 51.670 51.550 0.120 RESID 298 (N): CB 36.830 36.830 38.097 -1.267 RESID 298 (N): H 8.190 8.190 8.096 0.094 RESID 299 (L): N 120.360 120.360 125.760 -5.400 RESID 299 (L): HA 4.120 4.120 4.410 -0.290 RESID 299 (L): C 176.110 176.110 176.943 -0.833 RESID 299 (L): CA 55.140 55.140 55.272 -0.132 RESID 299 (L): CB 41.060 41.060 41.597 -0.537 RESID 299 (L): H 7.960 7.960 8.576 -0.616 RESID 300 (E): N 115.540 115.540 119.933 -4.393 RESID 300 (E): HA 4.220 4.220 4.219 0.001 RESID 300 (E): C 176.020 176.020 176.480 -0.460 RESID 300 (E): CA 55.320 55.320 56.666 -1.346 RESID 300 (E): CB 29.410 29.410 30.099 -0.689 RESID 300 (E): H 7.820 7.820 8.269 -0.449 RESID 301 (A): N 123.500 123.500 123.624 -0.124 RESID 301 (A): HA 3.960 3.960 4.230 -0.270 RESID 301 (A): C 175.350 175.350 176.758 -1.408 RESID 301 (A): CA 52.540 52.540 52.292 0.248 RESID 301 (A): CB 18.860 18.860 19.561 -0.701 RESID 301 (A): H 6.790 6.790 7.693 -0.903 RESID 302 (E): N 120.330 120.330 122.142 -1.812 RESID 302 (E): HA 4.150 4.150 4.398 -0.248 RESID 302 (E): C 176.420 176.420 176.215 0.205 RESID 302 (E): CA 55.560 55.560 55.481 0.079 RESID 302 (E): CB 30.330 30.330 31.092 -0.762 RESID 302 (E): H 7.930 7.930 8.273 -0.343 RESID 303 (V): N 128.340 128.340 121.714 6.626 RESID 303 (V): HA 4.270 4.270 4.145 0.125 RESID 303 (V): CA 60.370 60.370 60.280 0.090 RESID 303 (V): CB 32.210 32.210 32.006 0.204 RESID 303 (V): H 8.800 8.800 8.359 0.441 RESID 304 (P): HA 4.480 4.480 4.455 0.025 RESID 304 (P): CA 62.680 62.680 62.451 0.229 RESID 304 (P): CB 32.190 32.190 32.640 -0.450 RESID 305 (H): N 103.700 103.700 113.761 -10.061 RESID 305 (H): HA 4.240 4.240 4.224 0.016 RESID 305 (H): C 174.430 174.430 176.882 -2.452 RESID 305 (H): CA 58.230 58.230 57.463 0.767 RESID 305 (H): CB 27.640 27.640 27.102 0.538 RESID 305 (H): H 7.740 7.740 8.429 -0.689 RESID 306 (Q): N 114.530 114.530 119.068 -4.538 RESID 306 (Q): HA 4.070 4.070 3.987 0.083 RESID 306 (Q): CA 58.460 58.460 58.883 -0.423 RESID 306 (Q): CB 30.590 30.590 28.678 1.912 RESID 306 (Q): H 8.000 8.000 8.550 -0.550 RESID 307 (N): N 113.090 113.090 116.261 -3.171 RESID 307 (N): HA 4.690 4.690 4.634 0.056 RESID 307 (N): C 175.530 175.530 175.080 0.450 RESID 307 (N): CA 52.730 52.730 52.971 -0.241 RESID 307 (N): CB 37.630 37.630 38.542 -0.912 RESID 307 (N): H 8.330 8.330 8.222 0.108 RESID 308 (R): N 119.530 119.530 120.553 -1.023 RESID 308 (R): HA 4.540 4.540 4.252 0.288 RESID 308 (R): CA 56.810 56.810 57.049 -0.239 RESID 308 (R): CB 33.160 33.160 31.031 2.129 RESID 308 (R): H 7.140 7.140 7.671 -0.531 RESID 309 (A): HA 4.560 4.560 4.305 0.255 RESID 309 (A): C 176.610 176.610 177.062 -0.452 RESID 309 (A): CA 51.270 51.270 52.365 -1.095 RESID 309 (A): CB 18.860 18.860 19.254 -0.394 RESID 310 (D): N 117.610 117.610 119.064 -1.454 RESID 310 (D): HA 4.700 4.700 4.650 0.050 RESID 310 (D): C 176.680 176.680 177.064 -0.384 RESID 310 (D): CA 52.190 52.190 52.886 -0.696 RESID 310 (D): CB 41.620 41.620 40.660 0.960 RESID 310 (D): H 7.420 7.420 7.716 -0.296 RESID 311 (E): N 119.000 119.000 117.319 1.681 RESID 311 (E): HA 4.120 4.120 4.063 0.057 RESID 311 (E): C 177.840 177.840 178.597 -0.757 RESID 311 (E): H 9.640 9.640 8.732 0.908 RESID 312 (I): N 119.390 119.390 119.908 -0.518 RESID 312 (I): HA 3.570 3.570 3.735 -0.165 RESID 312 (I): C 177.330 177.330 177.787 -0.457 RESID 312 (I): CA 63.630 63.630 64.636 -1.006 RESID 312 (I): CB 35.890 35.890 37.617 -1.727 RESID 312 (I): H 7.400 7.400 7.534 -0.134 RESID 313 (G): N 107.930 107.930 108.453 -0.523 RESID 313 (G): C 176.100 176.100 175.921 0.179 RESID 313 (G): CA 47.020 47.020 47.285 -0.265 RESID 313 (G): H 7.480 7.480 7.881 -0.401 RESID 314 (I): N 121.610 121.610 122.539 -0.929 RESID 314 (I): HA 3.630 3.630 3.678 -0.048 RESID 314 (I): C 187.930 187.930 177.573 10.357 RESID 314 (I): CA 65.020 65.020 65.029 -0.009 RESID 314 (I): CB 37.570 37.570 37.977 -0.407 RESID 314 (I): H 7.570 7.570 7.553 0.017 RESID 315 (L): N 121.650 121.650 120.816 0.834 RESID 315 (L): HA 4.170 4.170 3.965 0.205 RESID 315 (L): C 178.460 178.460 178.332 0.128 RESID 315 (L): CA 57.790 57.790 57.931 -0.141 RESID 315 (L): CB 41.540 41.540 41.513 0.027 RESID 315 (L): H 7.580 7.580 7.895 -0.315 RESID 316 (A): N 122.590 122.590 121.221 1.369 RESID 316 (A): HA 3.810 3.810 3.892 -0.082 RESID 316 (A): C 179.600 179.600 179.590 0.010 RESID 316 (A): CA 55.880 55.880 55.316 0.564 RESID 316 (A): CB 19.650 19.650 18.164 1.486 RESID 316 (A): H 8.790 8.790 8.109 0.681 RESID 317 (K): N 116.630 116.630 118.749 -2.119 RESID 317 (K): HA 3.930 3.930 3.899 0.031 RESID 317 (K): C 179.780 179.780 179.078 0.702 RESID 317 (K): CA 60.540 60.540 59.578 0.962 RESID 317 (K): CB 32.670 32.670 32.226 0.444 RESID 317 (K): H 8.500 8.500 7.924 0.576 RESID 318 (S): N 118.440 118.440 116.284 2.156 RESID 318 (S): HA 4.400 4.400 4.164 0.236 RESID 318 (S): C 176.730 176.730 176.496 0.234 RESID 318 (S): CA 62.450 62.450 62.347 0.103 RESID 318 (S): CB 62.980 62.980 63.033 -0.053 RESID 318 (S): H 8.070 8.070 7.718 0.352 RESID 319 (I): N 125.300 125.300 121.837 3.463 RESID 319 (I): HA 3.570 3.570 3.514 0.056 RESID 319 (I): C 177.190 177.190 177.489 -0.299 RESID 319 (I): CA 65.220 65.220 65.098 0.122 RESID 319 (I): CB 37.120 37.120 37.650 -0.530 RESID 319 (I): H 8.250 8.250 7.535 0.715 RESID 320 (E): N 122.800 122.800 120.243 2.557 RESID 320 (E): HA 4.570 4.570 3.899 0.671 RESID 320 (E): C 177.880 177.880 178.678 -0.798 RESID 320 (E): CA 58.270 58.270 59.299 -1.029 RESID 320 (E): CB 27.940 27.940 29.099 -1.159 RESID 320 (E): H 8.090 8.090 8.106 -0.016 RESID 321 (R): N 119.530 119.530 119.314 0.216 RESID 321 (R): HA 3.960 3.960 4.031 -0.071 RESID 321 (R): C 178.090 178.090 178.938 -0.848 RESID 321 (R): CA 60.230 60.230 59.283 0.947 RESID 321 (R): CB 30.060 30.060 30.104 -0.044 RESID 321 (R): H 7.980 7.980 7.803 0.177 RESID 322 (L): N 121.220 121.220 121.368 -0.148 RESID 322 (L): HA 4.220 4.220 4.085 0.135 RESID 322 (L): C 177.870 177.870 178.524 -0.654 RESID 322 (L): CA 58.130 58.130 57.707 0.423 RESID 322 (L): CB 40.970 40.970 41.822 -0.852 RESID 322 (L): H 7.910 7.910 7.920 -0.010 RESID 323 (R): N 122.150 122.150 118.700 3.450 RESID 323 (R): HA 3.650 3.650 3.847 -0.197 RESID 323 (R): C 177.910 177.910 178.453 -0.543 RESID 323 (R): CA 60.830 60.830 59.917 0.913 RESID 323 (R): CB 30.530 30.530 30.169 0.361 RESID 323 (R): H 9.060 9.060 8.135 0.925 RESID 324 (R): N 115.770 115.770 118.926 -3.156 RESID 324 (R): HA 3.890 3.890 4.002 -0.112 RESID 324 (R): C 179.520 179.520 178.382 1.138 RESID 324 (R): CA 60.070 60.070 59.718 0.352 RESID 324 (R): CB 30.240 30.240 30.277 -0.037 RESID 324 (R): H 8.420 8.420 8.159 0.261 RESID 325 (S): N 117.170 117.170 115.298 1.872 RESID 325 (S): HA 4.370 4.370 4.216 0.154 RESID 325 (S): C 176.900 176.900 176.785 0.115 RESID 325 (S): CA 61.770 61.770 61.614 0.156 RESID 325 (S): CB 63.050 63.050 62.924 0.126 RESID 325 (S): H 8.070 8.070 7.992 0.078 RESID 326 (L): N 122.110 122.110 123.275 -1.165 RESID 326 (L): HA 4.170 4.170 3.962 0.208 RESID 326 (L): C 180.130 180.130 178.664 1.466 RESID 326 (L): CA 57.810 57.810 57.912 -0.102 RESID 326 (L): CB 41.810 41.810 41.685 0.125 RESID 326 (L): H 8.830 8.830 7.752 1.078 RESID 327 (K): N 121.730 121.730 119.106 2.624 RESID 327 (K): HA 4.000 4.000 3.844 0.156 RESID 327 (K): C 177.690 177.690 178.677 -0.987 RESID 327 (K): CA 59.350 59.350 59.633 -0.283 RESID 327 (K): CB 32.020 32.020 32.137 -0.117 RESID 327 (K): H 8.430 8.430 7.690 0.740 RESID 328 (Q): N 119.590 119.590 119.344 0.246 RESID 328 (Q): HA 4.080 4.080 4.041 0.039 RESID 328 (Q): C 177.960 177.960 178.434 -0.474 RESID 328 (Q): CA 58.810 58.810 58.824 -0.014 RESID 328 (Q): CB 28.350 28.350 28.660 -0.309 RESID 328 (Q): H 7.960 7.960 7.865 0.095 RESID 329 (L): N 119.180 119.180 120.873 -1.693 RESID 329 (L): HA 4.150 4.150 4.150 0.000 RESID 329 (L): C 179.580 179.580 178.396 1.184 RESID 329 (L): CA 58.080 58.080 57.559 0.521 RESID 329 (L): CB 42.230 42.230 41.602 0.628 RESID 329 (L): H 8.100 8.100 7.932 0.168 RESID 330 (A): N 122.110 122.110 121.700 0.410 RESID 330 (A): HA 4.120 4.120 3.925 0.195 RESID 330 (A): C 180.530 180.530 179.527 1.003 RESID 330 (A): CA 55.170 55.170 55.496 -0.326 RESID 330 (A): CB 17.850 17.850 17.977 -0.128 RESID 330 (A): H 7.850 7.850 7.966 -0.116 RESID 331 (D): N 121.540 121.540 118.786 2.754 RESID 331 (D): HA 4.500 4.500 4.354 0.146 RESID 331 (D): C 179.080 179.080 178.412 0.668 RESID 331 (D): CA 57.480 57.480 57.360 0.120 RESID 331 (D): CB 40.040 40.040 40.156 -0.116 RESID 331 (D): H 8.460 8.460 7.908 0.552 RESID 332 (D): N 121.800 121.800 120.331 1.469 RESID 332 (D): HA 4.440 4.440 4.388 0.052 RESID 332 (D): C 179.100 179.100 178.585 0.515 RESID 332 (D): CA 57.550 57.550 57.314 0.236 RESID 332 (D): CB 40.210 40.210 40.505 -0.295 RESID 332 (D): H 8.760 8.760 8.093 0.667 RESID 333 (R): N 121.330 121.330 120.166 1.164 RESID 333 (R): HA 4.080 4.080 4.057 0.023 RESID 333 (R): C 178.180 178.180 178.634 -0.454 RESID 333 (R): CA 60.140 60.140 59.529 0.611 RESID 333 (R): CB 30.180 30.180 30.329 -0.149 RESID 333 (R): H 8.230 8.230 8.069 0.161 RESID 334 (T): N 116.080 116.080 116.510 -0.430 RESID 334 (T): HA 3.950 3.950 4.099 -0.149 RESID 334 (T): C 176.690 176.690 176.752 -0.062 RESID 334 (T): CA 66.830 66.830 66.503 0.327 RESID 334 (T): CB 68.670 68.670 68.356 0.314 RESID 334 (T): H 8.070 8.070 7.882 0.188 RESID 335 (L): N 122.820 122.820 121.570 1.250 RESID 335 (L): HA 4.140 4.140 4.016 0.124 RESID 335 (L): C 180.040 180.040 178.888 1.152 RESID 335 (L): CA 57.860 57.860 57.767 0.092 RESID 335 (L): CB 41.890 41.890 41.527 0.363 RESID 335 (L): H 7.780 7.780 7.810 -0.030 RESID 336 (L): N 122.200 122.200 120.380 1.820 RESID 336 (L): HA 4.110 4.110 3.991 0.119 RESID 336 (L): C 179.360 179.360 178.616 0.744 RESID 336 (L): CA 58.030 58.030 58.000 0.030 RESID 336 (L): CB 42.040 42.040 41.853 0.187 RESID 336 (L): H 8.200 8.200 7.961 0.239 RESID 337 (M): N 117.140 117.140 118.020 -0.880 RESID 337 (M): HA 4.160 4.160 4.068 0.092 RESID 337 (M): C 177.000 177.000 178.266 -1.266 RESID 337 (M): CA 58.020 58.020 59.724 -1.704 RESID 337 (M): CB 31.960 31.960 32.389 -0.429 RESID 337 (M): H 8.340 8.340 7.942 0.398 RESID 338 (A): N 122.850 122.850 121.070 1.780 RESID 338 (A): HA 4.130 4.130 4.099 0.031 RESID 338 (A): C 180.420 180.420 179.715 0.705 RESID 338 (A): CA 55.050 55.050 55.291 -0.241 RESID 338 (A): CB 18.030 18.030 18.022 0.008 RESID 338 (A): H 8.030 8.030 7.948 0.082 RESID 339 (G): N 107.140 107.140 107.127 0.013 RESID 339 (G): C 175.240 175.240 176.216 -0.976 RESID 339 (G): CA 47.190 47.190 47.267 -0.077 RESID 339 (G): H 8.010 8.010 8.005 0.005 RESID 340 (V): N 121.560 121.560 122.495 -0.935 RESID 340 (V): HA 3.810 3.810 3.814 -0.004 RESID 340 (V): C 176.960 176.960 178.153 -1.193 RESID 340 (V): CA 65.770 65.770 64.889 0.881 RESID 340 (V): CB 31.920 31.920 30.955 0.965 RESID 340 (V): H 8.070 8.070 7.919 0.151 RESID 341 (S): N 112.890 112.890 115.356 -2.466 RESID 341 (S): HA 3.980 3.980 4.028 -0.048 RESID 341 (S): C 175.860 175.860 176.156 -0.296 RESID 341 (S): CA 61.430 61.430 62.358 -0.928 RESID 341 (S): CB 63.090 63.090 63.117 -0.027 RESID 341 (S): H 7.840 7.840 8.005 -0.165 RESID 342 (H): N 119.110 119.110 121.106 -1.996 RESID 342 (H): HA 3.930 3.930 4.277 -0.347 RESID 342 (H): C 177.780 177.780 177.315 0.465 RESID 342 (H): CA 59.360 59.360 60.281 -0.921 RESID 342 (H): CB 29.980 29.980 30.089 -0.109 RESID 342 (H): H 7.700 7.700 7.891 -0.191 RESID 343 (D): N 120.910 120.910 119.456 1.454 RESID 343 (D): HA 4.460 4.460 4.390 0.070 RESID 343 (D): C 178.470 178.470 178.800 -0.330 RESID 343 (D): CA 57.280 57.280 57.232 0.048 RESID 343 (D): CB 39.910 39.910 40.604 -0.694 RESID 343 (D): H 8.740 8.740 8.013 0.727 RESID 344 (L): N 118.330 118.330 119.226 -0.896 RESID 344 (L): HA 4.210 4.210 4.111 0.099 RESID 344 (L): C 177.010 177.010 178.278 -1.268 RESID 344 (L): CA 56.900 56.900 56.665 0.235 RESID 344 (L): CB 43.220 43.220 41.758 1.462 RESID 344 (L): H 8.280 8.280 8.024 0.256 RESID 345 (R): N 114.530 114.530 119.192 -4.662 RESID 345 (R): HA 3.940 3.940 3.913 0.027 RESID 345 (R): C 178.840 178.840 177.784 1.056 RESID 345 (R): CA 59.550 59.550 59.827 -0.277 RESID 345 (R): CB 30.240 30.240 29.987 0.253 RESID 345 (R): H 7.470 7.470 7.838 -0.368 RESID 346 (T): N 115.740 115.740 115.414 0.326 RESID 346 (T): HA 4.380 4.380 4.111 0.270 RESID 346 (T): CA 66.650 66.650 68.511 -1.861 RESID 346 (T): CB 69.090 69.090 66.829 2.261 RESID 346 (T): H 7.590 7.590 7.549 0.041 RESID 347 (P): HA 3.960 3.960 4.237 -0.277 RESID 347 (P): CA 59.580 59.580 65.846 -6.266 RESID 347 (P): CB 31.380 31.380 31.254 0.126 RESID 348 (L): N 114.940 114.940 118.680 -3.740 RESID 348 (L): HA 3.950 3.950 3.942 0.008 RESID 348 (L): C 179.120 179.120 179.248 -0.128 RESID 348 (L): CA 58.450 58.450 58.182 0.268 RESID 348 (L): CB 41.360 41.360 41.547 -0.187 RESID 348 (L): H 6.890 6.890 7.514 -0.624 RESID 349 (T): N 116.280 116.280 115.300 0.980 RESID 349 (T): HA 3.930 3.930 3.889 0.041 RESID 349 (T): C 176.100 176.100 176.862 -0.762 RESID 349 (T): CA 66.760 66.760 66.567 0.193 RESID 349 (T): CB 68.770 68.770 68.512 0.258 RESID 349 (T): H 8.150 8.150 7.905 0.245 RESID 350 (R): N 121.320 121.320 121.135 0.185 RESID 350 (R): C 180.130 180.130 178.714 1.416 RESID 350 (R): CA 61.030 61.030 58.754 2.276 RESID 350 (R): CB 30.930 30.930 29.654 1.276 RESID 350 (R): H 7.550 7.550 7.811 -0.261 RESID 351 (I): N 122.390 122.390 119.778 2.612 RESID 351 (I): HA 3.720 3.720 3.668 0.052 RESID 351 (I): C 177.070 177.070 177.788 -0.718 RESID 351 (I): CA 65.960 65.960 65.207 0.753 RESID 351 (I): CB 37.600 37.600 37.398 0.202 RESID 351 (I): H 8.090 8.090 7.937 0.153 RESID 352 (R): N 120.450 120.450 121.031 -0.581 RESID 352 (R): CA 59.340 59.340 59.715 -0.375 RESID 352 (R): H 7.760 7.760 7.619 0.141 RESID 354 (A): HA 4.140 4.140 4.017 0.123 RESID 354 (A): C 180.620 180.620 179.834 0.786 RESID 354 (A): CA 55.150 55.150 54.753 0.397 RESID 354 (A): CB 17.860 17.860 18.815 -0.955 RESID 355 (T): N 107.520 107.520 112.010 -4.490 RESID 355 (T): HA 4.040 4.040 3.966 0.074 RESID 355 (T): C 177.250 177.250 176.951 0.299 RESID 355 (T): CA 65.160 65.160 65.299 -0.139 RESID 355 (T): CB 68.960 68.960 68.580 0.380 RESID 355 (T): H 7.970 7.970 8.036 -0.066 RESID 356 (E): N 120.490 120.490 121.040 -0.550 RESID 356 (E): HA 4.090 4.090 4.160 -0.070 RESID 356 (E): C 177.280 177.280 177.940 -0.660 RESID 356 (E): CA 58.020 58.020 58.424 -0.404 RESID 356 (E): CB 36.360 36.360 28.953 7.407 RESID 356 (E): H 7.390 7.390 7.865 -0.475 RESID 357 (M): N 115.660 115.660 116.064 -0.404 RESID 357 (M): CA 55.030 55.030 55.350 -0.320 RESID 357 (M): CB 32.660 32.660 33.441 -0.781 RESID 357 (M): H 7.500 7.500 7.528 -0.028 RESID 358 (M): N 119.470 119.470 119.806 -0.336 RESID 358 (M): HA 3.970 3.970 4.427 -0.457 RESID 358 (M): CA 57.260 57.260 55.784 1.476 RESID 358 (M): CB 33.940 33.940 33.098 0.842 RESID 358 (M): H 7.010 7.010 7.466 -0.456 RESID 362 (D): N 118.710 118.710 118.388 0.322 RESID 362 (D): HA 5.100 5.100 4.535 0.565 RESID 362 (D): C 176.740 176.740 176.429 0.311 RESID 362 (D): CA 53.680 53.680 52.947 0.733 RESID 362 (D): CB 40.930 40.930 40.712 0.217 RESID 362 (D): H 7.620 7.620 7.461 0.159 RESID 363 (G): N 110.380 110.380 108.948 1.432 RESID 363 (G): CA 47.880 47.880 47.599 0.281 RESID 363 (G): H 7.930 7.930 8.124 -0.194 RESID 364 (Y): HA 4.690 4.690 4.650 0.040 RESID 364 (Y): C 177.610 177.610 177.528 0.082 RESID 364 (Y): CA 58.360 58.360 58.635 -0.275 RESID 364 (Y): CB 41.800 41.800 37.075 4.726 RESID 365 (L): N 123.910 123.910 121.093 2.817 RESID 365 (L): HA 3.920 3.920 3.893 0.027 RESID 365 (L): C 178.180 178.180 178.852 -0.672 RESID 365 (L): CA 56.730 56.730 57.080 -0.350 RESID 365 (L): CB 41.930 41.930 41.453 0.477 RESID 365 (L): H 7.090 7.090 7.064 0.026 RESID 366 (A): N 122.990 122.990 121.714 1.276 RESID 366 (A): HA 3.840 3.840 3.947 -0.107 RESID 366 (A): C 179.610 179.610 179.743 -0.133 RESID 366 (A): CA 55.240 55.240 54.921 0.319 RESID 366 (A): CB 18.420 18.420 18.250 0.170 RESID 366 (A): H 7.880 7.880 7.595 0.285 RESID 367 (E): N 116.920 116.920 118.809 -1.889 RESID 367 (E): HA 4.010 4.010 3.927 0.083 RESID 367 (E): CA 59.420 59.420 59.570 -0.150 RESID 367 (E): CB 29.620 29.620 29.559 0.061 RESID 367 (E): H 8.110 8.110 8.248 -0.138 RESID 368 (S): N 115.550 115.550 116.445 -0.895 RESID 368 (S): HA 4.010 4.010 4.183 -0.173 RESID 368 (S): C 176.360 176.360 176.758 -0.398 RESID 368 (S): CA 61.780 61.780 62.004 -0.224 RESID 368 (S): CB 63.080 63.080 63.105 -0.025 RESID 368 (S): H 7.530 7.530 7.804 -0.274 RESID 369 (I): N 121.690 121.690 122.666 -0.976 RESID 369 (I): HA 3.820 3.820 3.889 -0.069 RESID 369 (I): CA 65.470 65.470 64.992 0.478 RESID 369 (I): CB 38.110 38.110 37.617 0.493 RESID 369 (I): H 8.380 8.380 7.807 0.573 RESID 370 (N): N 117.610 117.610 118.246 -0.636 RESID 370 (N): HA 4.320 4.320 4.376 -0.056 RESID 370 (N): CA 57.520 57.520 56.100 1.419 RESID 370 (N): CB 38.570 38.570 37.792 0.778 RESID 370 (N): H 8.240 8.240 8.162 0.078 RESID 371 (K): N 121.310 121.310 121.148 0.162 RESID 371 (K): H 7.930 7.930 7.888 0.042 RESID 372 (D): C 179.300 179.300 178.950 0.350 RESID 373 (I): N 122.910 122.910 120.257 2.653 RESID 373 (I): HA 3.630 3.630 3.609 0.021 RESID 373 (I): C 178.330 178.330 177.899 0.431 RESID 373 (I): CA 65.050 65.050 65.347 -0.297 RESID 373 (I): CB 37.010 37.010 37.750 -0.740 RESID 373 (I): H 8.690 8.690 7.891 0.799 RESID 374 (E): N 120.310 120.310 119.716 0.594 RESID 374 (E): HA 4.120 4.120 3.936 0.184 RESID 374 (E): C 179.740 179.740 179.277 0.463 RESID 374 (E): CA 59.570 59.570 59.911 -0.341 RESID 374 (E): CB 28.910 28.910 29.197 -0.287 RESID 374 (E): H 8.030 8.030 7.935 0.095 RESID 375 (E): N 121.960 121.960 119.888 2.072 RESID 375 (E): HA 4.140 4.140 4.058 0.082 RESID 375 (E): C 178.810 178.810 178.814 -0.004 RESID 375 (E): CA 59.830 59.830 59.068 0.762 RESID 375 (E): CB 29.220 29.220 29.535 -0.315 RESID 375 (E): H 8.050 8.050 7.942 0.108 RESID 376 (C): N 117.240 117.240 118.322 -1.082 RESID 376 (C): HA 3.980 3.980 4.047 -0.067 RESID 376 (C): CA 64.720 64.720 63.792 0.928 RESID 376 (C): CB 27.120 27.120 27.747 -0.627 RESID 376 (C): H 8.140 8.140 8.010 0.130 RESID 377 (N): N 117.140 117.140 118.196 -1.056 RESID 377 (N): HA 4.200 4.200 4.424 -0.224 RESID 377 (N): C 179.750 179.750 177.065 2.685 RESID 377 (N): CA 56.570 56.570 56.033 0.536 RESID 377 (N): CB 38.420 38.420 38.112 0.308 RESID 377 (N): H 8.450 8.450 8.141 0.309 RESID 378 (A): N 122.800 122.800 122.735 0.065 RESID 378 (A): HA 4.130 4.130 4.008 0.122 RESID 378 (A): C 180.510 180.510 179.430 1.080 RESID 378 (A): CA 55.120 55.120 55.200 -0.080 RESID 378 (A): CB 17.960 17.960 18.623 -0.663 RESID 378 (A): H 8.050 8.050 7.770 0.280 RESID 379 (I): N 120.320 120.320 119.251 1.069 RESID 379 (I): HA 3.810 3.810 3.613 0.197 RESID 379 (I): CA 64.560 64.560 65.651 -1.091 RESID 379 (I): CB 38.080 38.080 37.909 0.171 RESID 379 (I): H 7.990 7.990 7.775 0.215 RESID 381 (E): N 118.800 118.800 119.888 -1.088 RESID 381 (E): HA 3.970 3.970 3.882 0.088 RESID 381 (E): C 178.440 178.440 178.831 -0.391 RESID 381 (E): CA 59.260 59.260 59.662 -0.402 RESID 381 (E): CB 29.570 29.570 29.601 -0.031 RESID 381 (E): H 8.080 8.080 8.178 -0.098 RESID 382 (Q): N 117.000 117.000 119.534 -2.534 RESID 382 (Q): HA 4.050 4.050 4.259 -0.209 RESID 382 (Q): C 177.550 177.550 178.261 -0.711 RESID 382 (Q): CA 58.090 58.090 58.679 -0.589 RESID 382 (Q): CB 31.560 31.560 28.351 3.209 RESID 382 (Q): H 7.690 7.690 8.106 -0.416 RESID 383 (F): N 118.670 118.670 120.634 -1.964 RESID 383 (F): HA 4.490 4.490 4.234 0.256 RESID 383 (F): C 176.570 176.570 177.511 -0.941 RESID 383 (F): CA 59.700 59.700 61.384 -1.684 RESID 383 (F): CB 39.310 39.310 39.059 0.251 RESID 383 (F): H 7.990 7.990 7.873 0.117 RESID 384 (I): N 117.450 117.450 119.863 -2.413 RESID 384 (I): HA 3.730 3.730 3.553 0.177 RESID 384 (I): C 177.450 177.450 177.958 -0.508 RESID 384 (I): CA 63.570 63.570 65.264 -1.694 RESID 384 (I): CB 37.630 37.630 37.675 -0.045 RESID 384 (I): H 7.900 7.900 7.847 0.053 RESID 385 (D): N 119.220 119.220 120.632 -1.412 RESID 385 (D): HA 4.450 4.450 4.374 0.076 RESID 385 (D): C 177.690 177.690 178.041 -0.351 RESID 385 (D): CA 56.370 56.370 57.428 -1.058 RESID 385 (D): CB 41.000 41.000 40.486 0.514 RESID 385 (D): H 7.730 7.730 8.029 -0.299 RESID 386 (Y): N 117.910 117.910 119.703 -1.793 RESID 386 (Y): HA 4.480 4.480 4.173 0.307 RESID 386 (Y): C 176.320 176.320 177.121 -0.801 RESID 386 (Y): CA 58.650 58.650 61.376 -2.726 RESID 386 (Y): CB 38.660 38.660 38.979 -0.319 RESID 386 (Y): H 7.730 7.730 7.888 -0.158 RESID 387 (L): N 120.380 120.380 118.179 2.201 RESID 387 (L): HA 4.210 4.210 4.019 0.191 RESID 387 (L): C 175.900 175.900 177.954 -2.054 RESID 387 (L): CA 55.240 55.240 56.142 -0.902 RESID 387 (L): CB 42.100 42.100 42.392 -0.292 RESID 387 (L): H 7.600 7.600 7.647 -0.047 N HA C CA CB H RESID 283 (P): ----- 0.071 ----- 0.478 -0.278 ----- RESID 284 (I): -3.650 -0.148 ----- -0.329 -0.948 0.300 RESID 286 (E): ----- ----- 1.074 0.105 -0.290 ----- RESID 287 (L): 0.308 0.042 -0.829 0.135 -0.480 0.041 RESID 288 (S): 2.887 -0.197 -1.062 0.543 -0.083 0.271 RESID 289 (N): -0.824 -0.200 -0.086 0.003 0.250 0.383 RESID 290 (T): -0.090 -0.111 -0.440 0.527 -0.465 -0.011 RESID 291 (F): 1.292 -0.126 -0.541 0.755 0.132 0.485 RESID 292 (D): -0.759 -0.116 -0.431 -0.040 -0.155 0.125 RESID 293 (K): -1.147 -0.005 0.623 -0.204 -0.209 -0.143 RESID 294 (I): 2.068 -0.155 0.753 -0.089 0.337 -0.218 RESID 295 (A): 1.085 -0.245 0.042 -0.180 -0.385 0.768 RESID 296 (E): -1.702 0.020 -0.409 0.343 -0.153 -0.324 RESID 297 (G): -1.733 ----- -0.289 -0.277 ----- -0.063 RESID 298 (N): 0.927 0.051 -0.903 0.120 -1.267 0.094 RESID 299 (L): -5.400 -0.290 -0.833 -0.132 -0.537 -0.616 RESID 300 (E): -4.393 0.001 -0.460 -1.346 -0.689 -0.449 RESID 301 (A): -0.124 -0.270 -1.408 0.248 -0.701 -0.903 RESID 302 (E): -1.812 -0.248 0.205 0.079 -0.762 -0.343 RESID 303 (V): 6.626 0.125 ----- 0.090 0.204 0.441 RESID 304 (P): ----- 0.025 ----- 0.229 -0.450 ----- RESID 305 (H): -10.061 0.016 -2.452 0.767 0.538 -0.689 RESID 306 (Q): -4.538 0.083 ----- -0.423 1.912 -0.550 RESID 307 (N): -3.171 0.056 0.450 -0.241 -0.912 0.108 RESID 308 (R): -1.023 0.288 ----- -0.239 2.129 -0.531 RESID 309 (A): ----- 0.255 -0.452 -1.095 -0.394 ----- RESID 310 (D): -1.454 0.050 -0.384 -0.696 0.960 -0.296 RESID 311 (E): 1.681 0.057 -0.757 ----- ----- 0.908 RESID 312 (I): -0.518 -0.165 -0.457 -1.006 -1.727 -0.134 RESID 313 (G): -0.523 ----- 0.179 -0.265 ----- -0.401 RESID 314 (I): -0.929 -0.048 10.357 -0.009 -0.407 0.017 RESID 315 (L): 0.834 0.205 0.128 -0.141 0.027 -0.315 RESID 316 (A): 1.369 -0.082 0.010 0.564 1.486 0.681 RESID 317 (K): -2.119 0.031 0.702 0.962 0.444 0.576 RESID 318 (S): 2.156 0.236 0.234 0.103 -0.053 0.352 RESID 319 (I): 3.463 0.056 -0.299 0.122 -0.530 0.715 RESID 320 (E): 2.557 0.671 -0.798 -1.029 -1.159 -0.016 RESID 321 (R): 0.216 -0.071 -0.848 0.947 -0.044 0.177 RESID 322 (L): -0.148 0.135 -0.654 0.423 -0.852 -0.010 RESID 323 (R): 3.450 -0.197 -0.543 0.913 0.361 0.925 RESID 324 (R): -3.156 -0.112 1.138 0.352 -0.037 0.261 RESID 325 (S): 1.872 0.154 0.115 0.156 0.126 0.078 RESID 326 (L): -1.165 0.208 1.466 -0.102 0.125 1.078 RESID 327 (K): 2.624 0.156 -0.987 -0.283 -0.117 0.740 RESID 328 (Q): 0.246 0.039 -0.474 -0.014 -0.309 0.095 RESID 329 (L): -1.693 0.000 1.184 0.521 0.628 0.168 RESID 330 (A): 0.410 0.195 1.003 -0.326 -0.128 -0.116 RESID 331 (D): 2.754 0.146 0.668 0.120 -0.116 0.552 RESID 332 (D): 1.469 0.052 0.515 0.236 -0.295 0.667 RESID 333 (R): 1.164 0.023 -0.454 0.611 -0.149 0.161 RESID 334 (T): -0.430 -0.149 -0.062 0.327 0.314 0.188 RESID 335 (L): 1.250 0.124 1.152 0.092 0.363 -0.030 RESID 336 (L): 1.820 0.119 0.744 0.030 0.187 0.239 RESID 337 (M): -0.880 0.092 -1.266 -1.704 -0.429 0.398 RESID 338 (A): 1.780 0.031 0.705 -0.241 0.008 0.082 RESID 339 (G): 0.013 ----- -0.976 -0.077 ----- 0.005 RESID 340 (V): -0.935 -0.004 -1.193 0.881 0.965 0.151 RESID 341 (S): -2.466 -0.048 -0.296 -0.928 -0.027 -0.165 RESID 342 (H): -1.996 -0.347 0.465 -0.921 -0.109 -0.191 RESID 343 (D): 1.454 0.070 -0.330 0.048 -0.694 0.727 RESID 344 (L): -0.896 0.099 -1.268 0.235 1.462 0.256 RESID 345 (R): -4.662 0.027 1.056 -0.277 0.253 -0.368 RESID 346 (T): 0.326 0.270 ----- -1.861 2.261 0.041 RESID 347 (P): ----- -0.277 ----- -6.266 0.126 ----- RESID 348 (L): -3.740 0.008 -0.128 0.268 -0.187 -0.624 RESID 349 (T): 0.980 0.041 -0.762 0.193 0.258 0.245 RESID 350 (R): 0.185 ----- 1.416 2.276 1.276 -0.261 RESID 351 (I): 2.612 0.052 -0.718 0.753 0.202 0.153 RESID 352 (R): -0.581 ----- ----- -0.375 ----- 0.141 RESID 354 (A): ----- 0.123 0.786 0.397 -0.955 ----- RESID 355 (T): -4.490 0.074 0.299 -0.139 0.380 -0.066 RESID 356 (E): -0.550 -0.070 -0.660 -0.404 7.407 -0.475 RESID 357 (M): -0.404 ----- ----- -0.320 -0.781 -0.028 RESID 358 (M): -0.336 -0.457 ----- 1.476 0.842 -0.456 RESID 362 (D): 0.322 0.565 0.311 0.733 0.217 0.159 RESID 363 (G): 1.432 ----- ----- 0.281 ----- -0.194 RESID 364 (Y): ----- 0.040 0.082 -0.275 4.726 ----- RESID 365 (L): 2.817 0.027 -0.672 -0.350 0.477 0.026 RESID 366 (A): 1.276 -0.107 -0.133 0.319 0.170 0.285 RESID 367 (E): -1.889 0.083 ----- -0.150 0.061 -0.138 RESID 368 (S): -0.895 -0.173 -0.398 -0.224 -0.025 -0.274 RESID 369 (I): -0.976 -0.069 ----- 0.478 0.493 0.573 RESID 370 (N): -0.636 -0.056 ----- 1.419 0.778 0.078 RESID 371 (K): 0.162 ----- ----- ----- ----- 0.042 RESID 372 (D): ----- ----- 0.350 ----- ----- ----- RESID 373 (I): 2.653 0.021 0.431 -0.297 -0.740 0.799 RESID 374 (E): 0.594 0.184 0.463 -0.341 -0.287 0.095 RESID 375 (E): 2.072 0.082 -0.004 0.762 -0.315 0.108 RESID 376 (C): -1.082 -0.067 ----- 0.928 -0.627 0.130 RESID 377 (N): -1.056 -0.224 2.685 0.536 0.308 0.309 RESID 378 (A): 0.065 0.122 1.080 -0.080 -0.663 0.280 RESID 379 (I): 1.069 0.197 ----- -1.091 0.171 0.215 RESID 381 (E): -1.088 0.088 -0.391 -0.402 -0.031 -0.098 RESID 382 (Q): -2.534 -0.209 -0.711 -0.589 3.209 -0.416 RESID 383 (F): -1.964 0.256 -0.941 -1.684 0.251 0.117 RESID 384 (I): -2.413 0.177 -0.508 -1.694 -0.045 0.053 RESID 385 (D): -1.412 0.076 -0.351 -1.058 0.514 -0.299 RESID 386 (Y): -1.793 0.307 -0.801 -2.726 -0.319 -0.158 RESID 387 (L): 2.201 0.191 -2.054 -0.902 -0.292 -0.047 DATA CS_STAT_INFO N RMS: 2.341 ppm Count: 91 Average Difference: 0.282 +/- 2.337 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 98 Average Difference: -0.054 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 1.423 ppm Count: 81 Average Difference: -0.012 +/- 1.432 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 97 Average Difference: 0.139 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 92 Average Difference: -0.179 +/- 1.179 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 91 Average Difference: -0.073 +/- 0.389 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.054 0.316 RESID 281 (T): CA 62.690 62.690 64.873 -2.183 RESID 281 (T): CB 69.730 69.730 69.097 0.634 RESID 283 (P): HA 4.170 4.170 4.426 -0.256 RESID 283 (P): CA 66.080 66.080 65.673 0.407 RESID 283 (P): CB 30.910 30.910 31.186 -0.276 RESID 284 (I): N 115.300 115.300 118.970 -3.670 RESID 284 (I): HA 3.570 3.570 3.716 -0.146 RESID 284 (I): CA 64.830 64.830 65.145 -0.315 RESID 284 (I): CB 36.880 36.880 37.805 -0.925 RESID 284 (I): H 7.600 7.600 7.249 0.351 RESID 286 (E): C 180.810 180.810 179.424 1.386 RESID 286 (E): CA 59.930 59.930 59.736 0.194 RESID 286 (E): CB 29.550 29.550 29.730 -0.180 RESID 287 (L): N 120.740 120.740 119.938 0.802 RESID 287 (L): HA 4.110 4.110 4.068 0.042 RESID 287 (L): C 178.410 178.410 179.313 -0.903 RESID 287 (L): CA 58.100 58.100 57.924 0.176 RESID 287 (L): CB 41.370 41.370 41.940 -0.570 RESID 287 (L): H 8.520 8.520 8.386 0.135 RESID 288 (S): N 118.110 118.110 114.663 3.447 RESID 288 (S): HA 4.100 4.100 4.280 -0.180 RESID 288 (S): C 175.880 175.880 176.756 -0.876 RESID 288 (S): CA 62.700 62.700 62.210 0.490 RESID 288 (S): CB 62.860 62.860 63.201 -0.341 RESID 288 (S): H 8.510 8.510 8.283 0.227 RESID 289 (N): N 119.190 119.190 119.474 -0.284 RESID 289 (N): HA 4.550 4.550 4.525 0.025 RESID 289 (N): C 177.970 177.970 177.860 0.110 RESID 289 (N): CA 56.080 56.080 56.216 -0.136 RESID 289 (N): CB 38.410 38.410 38.139 0.271 RESID 289 (N): H 8.430 8.430 8.001 0.429 RESID 290 (T): N 118.080 118.080 117.739 0.341 RESID 290 (T): HA 3.890 3.890 4.063 -0.173 RESID 290 (T): C 175.800 175.800 176.249 -0.449 RESID 290 (T): CA 67.860 67.860 66.418 1.442 RESID 290 (T): CB 68.140 68.140 68.312 -0.172 RESID 290 (T): H 7.920 7.920 7.853 0.067 RESID 291 (F): N 122.120 122.120 121.067 1.053 RESID 291 (F): HA 4.010 4.010 4.149 -0.139 RESID 291 (F): C 176.820 176.820 177.514 -0.694 RESID 291 (F): CA 62.940 62.940 62.215 0.725 RESID 291 (F): CB 38.690 38.690 38.491 0.199 RESID 291 (F): H 8.660 8.660 8.115 0.545 RESID 292 (D): N 118.920 118.920 119.713 -0.793 RESID 292 (D): HA 4.290 4.290 4.421 -0.131 RESID 292 (D): C 178.560 178.560 178.856 -0.296 RESID 292 (D): CA 57.720 57.720 57.893 -0.173 RESID 292 (D): CB 40.090 40.090 40.244 -0.154 RESID 292 (D): H 8.240 8.240 8.133 0.107 RESID 293 (K): N 118.360 118.360 119.528 -1.168 RESID 293 (K): HA 4.080 4.080 4.112 -0.032 RESID 293 (K): C 179.610 179.610 178.842 0.768 RESID 293 (K): CA 59.330 59.330 58.663 0.666 RESID 293 (K): CB 32.270 32.270 32.253 0.017 RESID 293 (K): H 7.510 7.510 7.639 -0.129 RESID 294 (I): N 122.110 122.110 119.660 2.450 RESID 294 (I): HA 3.610 3.610 3.745 -0.135 RESID 294 (I): C 179.460 179.460 178.663 0.797 RESID 294 (I): CA 65.020 65.020 65.282 -0.262 RESID 294 (I): CB 38.150 38.150 37.685 0.465 RESID 294 (I): H 7.830 7.830 8.027 -0.197 RESID 295 (A): N 123.760 123.760 122.665 1.095 RESID 295 (A): HA 3.850 3.850 4.121 -0.271 RESID 295 (A): C 178.980 178.980 179.001 -0.021 RESID 295 (A): CA 54.770 54.770 54.910 -0.140 RESID 295 (A): CB 17.810 17.810 18.346 -0.536 RESID 295 (A): H 8.850 8.850 8.180 0.670 RESID 296 (E): N 115.640 115.640 116.238 -0.598 RESID 296 (E): HA 4.260 4.260 4.326 -0.066 RESID 296 (E): C 176.660 176.660 176.770 -0.110 RESID 296 (E): CA 56.290 56.290 55.877 0.413 RESID 296 (E): CB 29.830 29.830 29.771 0.059 RESID 296 (E): H 7.480 7.480 7.760 -0.280 RESID 297 (G): N 106.840 106.840 108.541 -1.701 RESID 297 (G): C 173.990 173.990 174.417 -0.427 RESID 297 (G): CA 45.090 45.090 45.524 -0.434 RESID 297 (G): H 7.830 7.830 7.933 -0.103 RESID 298 (N): N 119.860 119.860 118.715 1.145 RESID 298 (N): HA 4.890 4.890 4.891 -0.001 RESID 298 (N): C 174.460 174.460 175.584 -1.124 RESID 298 (N): CA 51.670 51.670 51.225 0.445 RESID 298 (N): CB 36.830 36.830 38.318 -1.488 RESID 298 (N): H 8.190 8.190 8.029 0.161 RESID 299 (L): N 120.360 120.360 125.806 -5.446 RESID 299 (L): HA 4.120 4.120 4.336 -0.216 RESID 299 (L): C 176.110 176.110 176.860 -0.750 RESID 299 (L): CA 55.140 55.140 55.398 -0.258 RESID 299 (L): CB 41.060 41.060 41.422 -0.361 RESID 299 (L): H 7.960 7.960 8.521 -0.561 RESID 300 (E): N 115.540 115.540 119.338 -3.798 RESID 300 (E): HA 4.220 4.220 4.248 -0.028 RESID 300 (E): C 176.020 176.020 176.636 -0.616 RESID 300 (E): CA 55.320 55.320 56.589 -1.269 RESID 300 (E): CB 29.410 29.410 29.877 -0.467 RESID 300 (E): H 7.820 7.820 8.223 -0.403 RESID 301 (A): N 123.500 123.500 123.765 -0.265 RESID 301 (A): HA 3.960 3.960 4.216 -0.256 RESID 301 (A): C 175.350 175.350 176.908 -1.558 RESID 301 (A): CA 52.540 52.540 52.328 0.212 RESID 301 (A): CB 18.860 18.860 19.592 -0.732 RESID 301 (A): H 6.790 6.790 7.638 -0.848 RESID 302 (E): N 120.330 120.330 122.718 -2.388 RESID 302 (E): HA 4.150 4.150 4.391 -0.241 RESID 302 (E): C 176.420 176.420 175.860 0.560 RESID 302 (E): CA 55.560 55.560 55.313 0.247 RESID 302 (E): CB 30.330 30.330 30.917 -0.587 RESID 302 (E): H 7.930 7.930 8.288 -0.358 RESID 303 (V): N 128.340 128.340 121.601 6.739 RESID 303 (V): HA 4.270 4.270 4.205 0.065 RESID 303 (V): CA 60.370 60.370 59.489 0.881 RESID 303 (V): CB 32.210 32.210 31.583 0.627 RESID 303 (V): H 8.800 8.800 8.318 0.482 RESID 304 (P): HA 4.480 4.480 4.509 -0.029 RESID 304 (P): CA 62.680 62.680 62.495 0.185 RESID 304 (P): CB 32.190 32.190 32.734 -0.544 RESID 305 (H): N 103.700 103.700 113.443 -9.743 RESID 305 (H): HA 4.240 4.240 4.230 0.010 RESID 305 (H): C 174.430 174.430 176.896 -2.466 RESID 305 (H): CA 58.230 58.230 57.539 0.691 RESID 305 (H): CB 27.640 27.640 27.329 0.311 RESID 305 (H): H 7.740 7.740 8.392 -0.652 RESID 306 (Q): N 114.530 114.530 118.421 -3.891 RESID 306 (Q): HA 4.070 4.070 4.003 0.067 RESID 306 (Q): CA 58.460 58.460 58.607 -0.147 RESID 306 (Q): CB 30.590 30.590 28.681 1.909 RESID 306 (Q): H 8.000 8.000 8.200 -0.200 RESID 307 (N): N 113.090 113.090 114.120 -1.030 RESID 307 (N): HA 4.690 4.690 4.780 -0.090 RESID 307 (N): C 175.530 175.530 174.873 0.657 RESID 307 (N): CA 52.730 52.730 52.910 -0.180 RESID 307 (N): CB 37.630 37.630 38.662 -1.032 RESID 307 (N): H 8.330 8.330 8.157 0.173 RESID 308 (R): N 119.530 119.530 120.109 -0.579 RESID 308 (R): HA 4.540 4.540 4.352 0.188 RESID 308 (R): CA 56.810 56.810 56.548 0.262 RESID 308 (R): CB 33.160 33.160 31.235 1.925 RESID 308 (R): H 7.140 7.140 7.670 -0.530 RESID 309 (A): HA 4.560 4.560 4.318 0.242 RESID 309 (A): C 176.610 176.610 177.006 -0.396 RESID 309 (A): CA 51.270 51.270 52.568 -1.298 RESID 309 (A): CB 18.860 18.860 19.220 -0.360 RESID 310 (D): N 117.610 117.610 119.008 -1.398 RESID 310 (D): HA 4.700 4.700 4.646 0.054 RESID 310 (D): C 176.680 176.680 177.052 -0.372 RESID 310 (D): CA 52.190 52.190 52.881 -0.691 RESID 310 (D): CB 41.620 41.620 40.690 0.930 RESID 310 (D): H 7.420 7.420 7.719 -0.299 RESID 311 (E): N 119.000 119.000 117.441 1.559 RESID 311 (E): HA 4.120 4.120 4.055 0.065 RESID 311 (E): C 177.840 177.840 178.616 -0.776 RESID 311 (E): H 9.640 9.640 8.720 0.920 RESID 312 (I): N 119.390 119.390 119.748 -0.358 RESID 312 (I): HA 3.570 3.570 3.738 -0.168 RESID 312 (I): C 177.330 177.330 177.817 -0.487 RESID 312 (I): CA 63.630 63.630 64.455 -0.825 RESID 312 (I): CB 35.890 35.890 37.556 -1.666 RESID 312 (I): H 7.400 7.400 7.442 -0.042 RESID 313 (G): N 107.930 107.930 108.542 -0.612 RESID 313 (G): C 176.100 176.100 175.918 0.182 RESID 313 (G): CA 47.020 47.020 47.287 -0.267 RESID 313 (G): H 7.480 7.480 7.925 -0.445 RESID 314 (I): N 121.610 121.610 122.575 -0.965 RESID 314 (I): HA 3.630 3.630 3.678 -0.048 RESID 314 (I): C 187.930 187.930 177.593 10.337 RESID 314 (I): CA 65.020 65.020 65.049 -0.029 RESID 314 (I): CB 37.570 37.570 37.974 -0.404 RESID 314 (I): H 7.570 7.570 7.588 -0.018 RESID 315 (L): N 121.650 121.650 120.860 0.790 RESID 315 (L): HA 4.170 4.170 3.964 0.206 RESID 315 (L): C 178.460 178.460 178.345 0.115 RESID 315 (L): CA 57.790 57.790 57.955 -0.165 RESID 315 (L): CB 41.540 41.540 41.509 0.031 RESID 315 (L): H 7.580 7.580 7.851 -0.271 RESID 316 (A): N 122.590 122.590 121.152 1.438 RESID 316 (A): HA 3.810 3.810 3.890 -0.080 RESID 316 (A): C 179.600 179.600 179.571 0.029 RESID 316 (A): CA 55.880 55.880 55.328 0.552 RESID 316 (A): CB 19.650 19.650 18.187 1.463 RESID 316 (A): H 8.790 8.790 8.120 0.670 RESID 317 (K): N 116.630 116.630 118.740 -2.110 RESID 317 (K): HA 3.930 3.930 3.901 0.029 RESID 317 (K): C 179.780 179.780 179.076 0.704 RESID 317 (K): CA 60.540 60.540 59.564 0.976 RESID 317 (K): CB 32.670 32.670 32.221 0.449 RESID 317 (K): H 8.500 8.500 8.010 0.490 RESID 318 (S): N 118.440 118.440 116.423 2.017 RESID 318 (S): HA 4.400 4.400 4.153 0.247 RESID 318 (S): C 176.730 176.730 176.498 0.232 RESID 318 (S): CA 62.450 62.450 62.150 0.300 RESID 318 (S): CB 62.980 62.980 63.033 -0.053 RESID 318 (S): H 8.070 8.070 7.752 0.318 RESID 319 (I): N 125.300 125.300 121.878 3.422 RESID 319 (I): HA 3.570 3.570 3.508 0.062 RESID 319 (I): C 177.190 177.190 177.489 -0.299 RESID 319 (I): CA 65.220 65.220 65.118 0.102 RESID 319 (I): CB 37.120 37.120 37.665 -0.545 RESID 319 (I): H 8.250 8.250 7.537 0.713 RESID 320 (E): N 122.800 122.800 120.258 2.542 RESID 320 (E): HA 4.570 4.570 3.905 0.665 RESID 320 (E): C 177.880 177.880 178.669 -0.789 RESID 320 (E): CA 58.270 58.270 59.416 -1.146 RESID 320 (E): CB 27.940 27.940 29.187 -1.247 RESID 320 (E): H 8.090 8.090 8.092 -0.002 RESID 321 (R): N 119.530 119.530 119.445 0.085 RESID 321 (R): HA 3.960 3.960 4.027 -0.067 RESID 321 (R): C 178.090 178.090 178.964 -0.874 RESID 321 (R): CA 60.230 60.230 59.315 0.915 RESID 321 (R): CB 30.060 30.060 30.089 -0.029 RESID 321 (R): H 7.980 7.980 7.828 0.152 RESID 322 (L): N 121.220 121.220 121.442 -0.222 RESID 322 (L): HA 4.220 4.220 4.075 0.145 RESID 322 (L): C 177.870 177.870 178.447 -0.577 RESID 322 (L): CA 58.130 58.130 57.761 0.369 RESID 322 (L): CB 40.970 40.970 41.811 -0.841 RESID 322 (L): H 7.910 7.910 7.975 -0.065 RESID 323 (R): N 122.150 122.150 118.825 3.325 RESID 323 (R): HA 3.650 3.650 3.842 -0.192 RESID 323 (R): C 177.910 177.910 178.615 -0.705 RESID 323 (R): CA 60.830 60.830 59.926 0.904 RESID 323 (R): CB 30.530 30.530 30.198 0.332 RESID 323 (R): H 9.060 9.060 8.148 0.912 RESID 324 (R): N 115.770 115.770 118.069 -2.299 RESID 324 (R): HA 3.890 3.890 3.997 -0.107 RESID 324 (R): C 179.520 179.520 178.574 0.946 RESID 324 (R): CA 60.070 60.070 59.633 0.437 RESID 324 (R): CB 30.240 30.240 30.213 0.027 RESID 324 (R): H 8.420 8.420 8.208 0.212 RESID 325 (S): N 117.170 117.170 116.147 1.023 RESID 325 (S): HA 4.370 4.370 4.199 0.171 RESID 325 (S): C 176.900 176.900 176.688 0.212 RESID 325 (S): CA 61.770 61.770 61.940 -0.170 RESID 325 (S): CB 63.050 63.050 62.815 0.235 RESID 325 (S): H 8.070 8.070 8.079 -0.009 RESID 326 (L): N 122.110 122.110 123.174 -1.064 RESID 326 (L): HA 4.170 4.170 3.955 0.215 RESID 326 (L): C 180.130 180.130 178.706 1.424 RESID 326 (L): CA 57.810 57.810 57.978 -0.168 RESID 326 (L): CB 41.810 41.810 41.652 0.158 RESID 326 (L): H 8.830 8.830 7.769 1.061 RESID 327 (K): N 121.730 121.730 119.121 2.609 RESID 327 (K): HA 4.000 4.000 3.833 0.167 RESID 327 (K): C 177.690 177.690 178.945 -1.255 RESID 327 (K): CA 59.350 59.350 59.835 -0.485 RESID 327 (K): CB 32.020 32.020 32.338 -0.318 RESID 327 (K): H 8.430 8.430 7.736 0.694 RESID 328 (Q): N 119.590 119.590 119.112 0.478 RESID 328 (Q): HA 4.080 4.080 4.066 0.014 RESID 328 (Q): C 177.960 177.960 178.353 -0.393 RESID 328 (Q): CA 58.810 58.810 58.665 0.145 RESID 328 (Q): CB 28.350 28.350 28.368 -0.018 RESID 328 (Q): H 7.960 7.960 7.857 0.103 RESID 329 (L): N 119.180 119.180 120.545 -1.365 RESID 329 (L): HA 4.150 4.150 4.022 0.128 RESID 329 (L): C 179.580 179.580 178.344 1.236 RESID 329 (L): CA 58.080 58.080 57.661 0.419 RESID 329 (L): CB 42.230 42.230 41.460 0.770 RESID 329 (L): H 8.100 8.100 7.993 0.107 RESID 330 (A): N 122.110 122.110 121.730 0.380 RESID 330 (A): HA 4.120 4.120 3.901 0.219 RESID 330 (A): C 180.530 180.530 179.513 1.017 RESID 330 (A): CA 55.170 55.170 55.497 -0.327 RESID 330 (A): CB 17.850 17.850 17.944 -0.094 RESID 330 (A): H 7.850 7.850 8.001 -0.151 RESID 331 (D): N 121.540 121.540 118.923 2.617 RESID 331 (D): HA 4.500 4.500 4.346 0.154 RESID 331 (D): C 179.080 179.080 178.365 0.715 RESID 331 (D): CA 57.480 57.480 57.880 -0.400 RESID 331 (D): CB 40.040 40.040 40.396 -0.356 RESID 331 (D): H 8.460 8.460 7.906 0.554 RESID 332 (D): N 121.800 121.800 120.133 1.667 RESID 332 (D): HA 4.440 4.440 4.369 0.071 RESID 332 (D): C 179.100 179.100 178.313 0.787 RESID 332 (D): CA 57.550 57.550 57.349 0.201 RESID 332 (D): CB 40.210 40.210 41.262 -1.052 RESID 332 (D): H 8.760 8.760 8.040 0.720 RESID 333 (R): N 121.330 121.330 119.459 1.871 RESID 333 (R): HA 4.080 4.080 4.036 0.044 RESID 333 (R): C 178.180 178.180 178.526 -0.346 RESID 333 (R): CA 60.140 60.140 59.700 0.439 RESID 333 (R): CB 30.180 30.180 30.328 -0.148 RESID 333 (R): H 8.230 8.230 8.095 0.135 RESID 334 (T): N 116.080 116.080 116.452 -0.372 RESID 334 (T): HA 3.950 3.950 4.039 -0.089 RESID 334 (T): C 176.690 176.690 176.637 0.053 RESID 334 (T): CA 66.830 66.830 66.766 0.064 RESID 334 (T): CB 68.670 68.670 68.651 0.019 RESID 334 (T): H 8.070 8.070 7.856 0.214 RESID 335 (L): N 122.820 122.820 121.629 1.191 RESID 335 (L): HA 4.140 4.140 4.003 0.137 RESID 335 (L): C 180.040 180.040 178.729 1.311 RESID 335 (L): CA 57.860 57.860 57.789 0.071 RESID 335 (L): CB 41.890 41.890 41.557 0.333 RESID 335 (L): H 7.780 7.780 7.797 -0.017 RESID 336 (L): N 122.200 122.200 120.438 1.762 RESID 336 (L): HA 4.110 4.110 3.992 0.118 RESID 336 (L): C 179.360 179.360 178.610 0.750 RESID 336 (L): CA 58.030 58.030 58.006 0.024 RESID 336 (L): CB 42.040 42.040 41.842 0.198 RESID 336 (L): H 8.200 8.200 8.017 0.183 RESID 337 (M): N 117.140 117.140 117.977 -0.837 RESID 337 (M): HA 4.160 4.160 4.072 0.088 RESID 337 (M): C 177.000 177.000 178.277 -1.277 RESID 337 (M): CA 58.020 58.020 59.719 -1.699 RESID 337 (M): CB 31.960 31.960 32.373 -0.413 RESID 337 (M): H 8.340 8.340 8.032 0.308 RESID 338 (A): N 122.850 122.850 121.545 1.305 RESID 338 (A): HA 4.130 4.130 4.194 -0.064 RESID 338 (A): C 180.420 180.420 179.793 0.627 RESID 338 (A): CA 55.050 55.050 55.065 -0.015 RESID 338 (A): CB 18.030 18.030 18.298 -0.268 RESID 338 (A): H 8.030 8.030 7.889 0.141 RESID 339 (G): N 107.140 107.140 107.036 0.104 RESID 339 (G): C 175.240 175.240 176.181 -0.941 RESID 339 (G): CA 47.190 47.190 47.072 0.118 RESID 339 (G): H 8.010 8.010 7.976 0.034 RESID 340 (V): N 121.560 121.560 122.223 -0.663 RESID 340 (V): HA 3.810 3.810 3.587 0.223 RESID 340 (V): C 176.960 176.960 177.771 -0.811 RESID 340 (V): CA 65.770 65.770 66.710 -0.940 RESID 340 (V): CB 31.920 31.920 31.756 0.164 RESID 340 (V): H 8.070 8.070 7.929 0.141 RESID 341 (S): N 112.890 112.890 115.229 -2.339 RESID 341 (S): HA 3.980 3.980 4.037 -0.057 RESID 341 (S): C 175.860 175.860 176.664 -0.804 RESID 341 (S): CA 61.430 61.430 61.651 -0.221 RESID 341 (S): CB 63.090 63.090 63.024 0.066 RESID 341 (S): H 7.840 7.840 8.179 -0.339 RESID 342 (H): N 119.110 119.110 121.976 -2.866 RESID 342 (H): HA 3.930 3.930 4.263 -0.333 RESID 342 (H): C 177.780 177.780 177.195 0.585 RESID 342 (H): CA 59.360 59.360 60.094 -0.734 RESID 342 (H): CB 29.980 29.980 30.232 -0.252 RESID 342 (H): H 7.700 7.700 7.869 -0.169 RESID 343 (D): N 120.910 120.910 119.553 1.357 RESID 343 (D): HA 4.460 4.460 4.421 0.039 RESID 343 (D): C 178.470 178.470 179.152 -0.682 RESID 343 (D): CA 57.280 57.280 57.389 -0.109 RESID 343 (D): CB 39.910 39.910 40.586 -0.676 RESID 343 (D): H 8.740 8.740 8.038 0.702 RESID 344 (L): N 118.330 118.330 119.422 -1.092 RESID 344 (L): HA 4.210 4.210 4.099 0.111 RESID 344 (L): C 177.010 177.010 178.262 -1.252 RESID 344 (L): CA 56.900 56.900 56.859 0.041 RESID 344 (L): CB 43.220 43.220 41.810 1.410 RESID 344 (L): H 8.280 8.280 8.065 0.215 RESID 345 (R): N 114.530 114.530 118.737 -4.207 RESID 345 (R): HA 3.940 3.940 4.024 -0.084 RESID 345 (R): C 178.840 178.840 178.000 0.840 RESID 345 (R): CA 59.550 59.550 58.847 0.703 RESID 345 (R): CB 30.240 30.240 29.391 0.849 RESID 345 (R): H 7.470 7.470 7.822 -0.352 RESID 346 (T): N 115.740 115.740 115.834 -0.094 RESID 346 (T): HA 4.380 4.380 4.134 0.246 RESID 346 (T): CA 66.650 66.650 68.914 -2.264 RESID 346 (T): CB 69.090 69.090 66.528 2.562 RESID 346 (T): H 7.590 7.590 7.522 0.068 RESID 347 (P): HA 3.960 3.960 4.237 -0.277 RESID 347 (P): CA 59.580 59.580 65.911 -6.331 RESID 347 (P): CB 31.380 31.380 31.229 0.151 RESID 348 (L): N 114.940 114.940 118.634 -3.694 RESID 348 (L): HA 3.950 3.950 3.945 0.005 RESID 348 (L): C 179.120 179.120 179.251 -0.131 RESID 348 (L): CA 58.450 58.450 58.187 0.263 RESID 348 (L): CB 41.360 41.360 41.543 -0.183 RESID 348 (L): H 6.890 6.890 7.521 -0.631 RESID 349 (T): N 116.280 116.280 115.297 0.983 RESID 349 (T): HA 3.930 3.930 3.890 0.040 RESID 349 (T): C 176.100 176.100 176.860 -0.760 RESID 349 (T): CA 66.760 66.760 66.566 0.194 RESID 349 (T): CB 68.770 68.770 68.511 0.259 RESID 349 (T): H 8.150 8.150 7.894 0.256 RESID 350 (R): N 121.320 121.320 121.177 0.143 RESID 350 (R): C 180.130 180.130 178.692 1.438 RESID 350 (R): CA 61.030 61.030 58.778 2.252 RESID 350 (R): CB 30.930 30.930 29.656 1.274 RESID 350 (R): H 7.550 7.550 7.749 -0.199 RESID 351 (I): N 122.390 122.390 119.750 2.640 RESID 351 (I): HA 3.720 3.720 3.675 0.045 RESID 351 (I): C 177.070 177.070 177.841 -0.771 RESID 351 (I): CA 65.960 65.960 65.180 0.780 RESID 351 (I): CB 37.600 37.600 37.392 0.208 RESID 351 (I): H 8.090 8.090 7.935 0.155 RESID 352 (R): N 120.450 120.450 121.085 -0.635 RESID 352 (R): CA 59.340 59.340 59.763 -0.423 RESID 352 (R): H 7.760 7.760 7.596 0.164 RESID 354 (A): HA 4.140 4.140 4.010 0.130 RESID 354 (A): C 180.620 180.620 179.945 0.675 RESID 354 (A): CA 55.150 55.150 54.837 0.313 RESID 354 (A): CB 17.860 17.860 18.758 -0.898 RESID 355 (T): N 107.520 107.520 113.034 -5.514 RESID 355 (T): HA 4.040 4.040 3.967 0.073 RESID 355 (T): C 177.250 177.250 177.092 0.158 RESID 355 (T): CA 65.160 65.160 65.755 -0.595 RESID 355 (T): CB 68.960 68.960 68.303 0.657 RESID 355 (T): H 7.970 7.970 7.975 -0.005 RESID 356 (E): N 120.490 120.490 121.384 -0.894 RESID 356 (E): HA 4.090 4.090 4.109 -0.019 RESID 356 (E): C 177.280 177.280 178.070 -0.790 RESID 356 (E): CA 58.020 58.020 58.508 -0.488 RESID 356 (E): CB 36.360 36.360 29.136 7.224 RESID 356 (E): H 7.390 7.390 7.831 -0.441 RESID 357 (M): N 115.660 115.660 116.107 -0.447 RESID 357 (M): CA 55.030 55.030 55.222 -0.192 RESID 357 (M): CB 32.660 32.660 33.499 -0.840 RESID 357 (M): H 7.500 7.500 7.482 0.018 RESID 358 (M): N 119.470 119.470 118.995 0.475 RESID 358 (M): HA 3.970 3.970 4.384 -0.414 RESID 358 (M): CA 57.260 57.260 55.647 1.613 RESID 358 (M): CB 33.940 33.940 33.308 0.632 RESID 358 (M): H 7.010 7.010 7.434 -0.424 RESID 362 (D): N 118.710 118.710 118.250 0.460 RESID 362 (D): HA 5.100 5.100 4.462 0.638 RESID 362 (D): C 176.740 176.740 176.302 0.438 RESID 362 (D): CA 53.680 53.680 52.911 0.769 RESID 362 (D): CB 40.930 40.930 41.161 -0.231 RESID 362 (D): H 7.620 7.620 7.423 0.197 RESID 363 (G): N 110.380 110.380 108.898 1.482 RESID 363 (G): CA 47.880 47.880 47.584 0.296 RESID 363 (G): H 7.930 7.930 8.098 -0.168 RESID 364 (Y): HA 4.690 4.690 4.665 0.025 RESID 364 (Y): C 177.610 177.610 177.590 0.020 RESID 364 (Y): CA 58.360 58.360 58.477 -0.117 RESID 364 (Y): CB 41.800 41.800 36.822 4.978 RESID 365 (L): N 123.910 123.910 120.882 3.028 RESID 365 (L): HA 3.920 3.920 3.872 0.048 RESID 365 (L): C 178.180 178.180 178.882 -0.702 RESID 365 (L): CA 56.730 56.730 57.174 -0.444 RESID 365 (L): CB 41.930 41.930 41.334 0.596 RESID 365 (L): H 7.090 7.090 7.118 -0.028 RESID 366 (A): N 122.990 122.990 121.749 1.241 RESID 366 (A): HA 3.840 3.840 3.951 -0.111 RESID 366 (A): C 179.610 179.610 179.741 -0.131 RESID 366 (A): CA 55.240 55.240 54.926 0.314 RESID 366 (A): CB 18.420 18.420 18.253 0.168 RESID 366 (A): H 7.880 7.880 7.585 0.295 RESID 367 (E): N 116.920 116.920 118.431 -1.511 RESID 367 (E): HA 4.010 4.010 3.925 0.085 RESID 367 (E): CA 59.420 59.420 59.449 -0.029 RESID 367 (E): CB 29.620 29.620 29.483 0.137 RESID 367 (E): H 8.110 8.110 8.188 -0.078 RESID 368 (S): N 115.550 115.550 115.551 -0.001 RESID 368 (S): HA 4.010 4.010 4.220 -0.210 RESID 368 (S): C 176.360 176.360 176.666 -0.306 RESID 368 (S): CA 61.780 61.780 61.846 -0.066 RESID 368 (S): CB 63.080 63.080 63.062 0.018 RESID 368 (S): H 7.530 7.530 7.785 -0.255 RESID 369 (I): N 121.690 121.690 122.093 -0.403 RESID 369 (I): HA 3.820 3.820 3.922 -0.102 RESID 369 (I): CA 65.470 65.470 65.032 0.438 RESID 369 (I): CB 38.110 38.110 37.612 0.498 RESID 369 (I): H 8.380 8.380 7.836 0.544 RESID 370 (N): N 117.610 117.610 118.338 -0.728 RESID 370 (N): HA 4.320 4.320 4.381 -0.061 RESID 370 (N): CA 57.520 57.520 56.057 1.463 RESID 370 (N): CB 38.570 38.570 37.788 0.782 RESID 370 (N): H 8.240 8.240 8.134 0.106 RESID 371 (K): N 121.310 121.310 121.134 0.176 RESID 371 (K): H 7.930 7.930 7.874 0.056 RESID 372 (D): C 179.300 179.300 178.878 0.422 RESID 373 (I): N 122.910 122.910 120.275 2.635 RESID 373 (I): HA 3.630 3.630 3.611 0.019 RESID 373 (I): C 178.330 178.330 177.888 0.442 RESID 373 (I): CA 65.050 65.050 65.334 -0.284 RESID 373 (I): CB 37.010 37.010 37.745 -0.735 RESID 373 (I): H 8.690 8.690 7.883 0.807 RESID 374 (E): N 120.310 120.310 119.575 0.735 RESID 374 (E): HA 4.120 4.120 3.919 0.201 RESID 374 (E): C 179.740 179.740 179.115 0.625 RESID 374 (E): CA 59.570 59.570 59.737 -0.167 RESID 374 (E): CB 28.910 28.910 29.216 -0.306 RESID 374 (E): H 8.030 8.030 7.888 0.142 RESID 375 (E): N 121.960 121.960 120.050 1.910 RESID 375 (E): HA 4.140 4.140 4.117 0.023 RESID 375 (E): C 178.810 178.810 178.475 0.335 RESID 375 (E): CA 59.830 59.830 59.119 0.711 RESID 375 (E): CB 29.220 29.220 29.316 -0.096 RESID 375 (E): H 8.050 8.050 7.911 0.139 RESID 376 (C): N 117.240 117.240 117.799 -0.559 RESID 376 (C): HA 3.980 3.980 3.989 -0.009 RESID 376 (C): CA 64.720 64.720 63.379 1.341 RESID 376 (C): CB 27.120 27.120 27.565 -0.445 RESID 376 (C): H 8.140 8.140 7.919 0.221 RESID 377 (N): N 117.140 117.140 118.436 -1.296 RESID 377 (N): HA 4.200 4.200 4.429 -0.229 RESID 377 (N): C 179.750 179.750 177.079 2.671 RESID 377 (N): CA 56.570 56.570 56.381 0.189 RESID 377 (N): CB 38.420 38.420 38.362 0.058 RESID 377 (N): H 8.450 8.450 8.175 0.275 RESID 378 (A): N 122.800 122.800 122.671 0.129 RESID 378 (A): HA 4.130 4.130 3.999 0.131 RESID 378 (A): C 180.510 180.510 179.355 1.155 RESID 378 (A): CA 55.120 55.120 55.224 -0.104 RESID 378 (A): CB 17.960 17.960 18.611 -0.651 RESID 378 (A): H 8.050 8.050 7.743 0.307 RESID 379 (I): N 120.320 120.320 118.938 1.382 RESID 379 (I): HA 3.810 3.810 3.631 0.179 RESID 379 (I): CA 64.560 64.560 65.724 -1.164 RESID 379 (I): CB 38.080 38.080 37.925 0.156 RESID 379 (I): H 7.990 7.990 7.634 0.356 RESID 381 (E): N 118.800 118.800 119.563 -0.763 RESID 381 (E): HA 3.970 3.970 3.996 -0.026 RESID 381 (E): C 178.440 178.440 178.841 -0.401 RESID 381 (E): CA 59.260 59.260 59.532 -0.272 RESID 381 (E): CB 29.570 29.570 29.334 0.236 RESID 381 (E): H 8.080 8.080 8.093 -0.013 RESID 382 (Q): N 117.000 117.000 119.881 -2.881 RESID 382 (Q): HA 4.050 4.050 4.153 -0.103 RESID 382 (Q): C 177.550 177.550 178.270 -0.720 RESID 382 (Q): CA 58.090 58.090 58.766 -0.676 RESID 382 (Q): CB 31.560 31.560 28.333 3.227 RESID 382 (Q): H 7.690 7.690 8.076 -0.386 RESID 383 (F): N 118.670 118.670 120.664 -1.994 RESID 383 (F): HA 4.490 4.490 4.233 0.257 RESID 383 (F): C 176.570 176.570 177.488 -0.918 RESID 383 (F): CA 59.700 59.700 61.369 -1.669 RESID 383 (F): CB 39.310 39.310 39.056 0.254 RESID 383 (F): H 7.990 7.990 7.861 0.129 RESID 384 (I): N 117.450 117.450 119.867 -2.417 RESID 384 (I): HA 3.730 3.730 3.547 0.183 RESID 384 (I): C 177.450 177.450 178.024 -0.574 RESID 384 (I): CA 63.570 63.570 65.315 -1.745 RESID 384 (I): CB 37.630 37.630 37.677 -0.047 RESID 384 (I): H 7.900 7.900 7.845 0.055 RESID 385 (D): N 119.220 119.220 120.449 -1.229 RESID 385 (D): HA 4.450 4.450 4.397 0.052 RESID 385 (D): C 177.690 177.690 178.223 -0.533 RESID 385 (D): CA 56.370 56.370 57.794 -1.423 RESID 385 (D): CB 41.000 41.000 40.807 0.193 RESID 385 (D): H 7.730 7.730 8.088 -0.358 RESID 386 (Y): N 117.910 117.910 119.761 -1.851 RESID 386 (Y): HA 4.480 4.480 4.184 0.296 RESID 386 (Y): C 176.320 176.320 177.259 -0.939 RESID 386 (Y): CA 58.650 58.650 61.382 -2.732 RESID 386 (Y): CB 38.660 38.660 39.000 -0.340 RESID 386 (Y): H 7.730 7.730 7.889 -0.159 RESID 387 (L): N 120.380 120.380 118.092 2.288 RESID 387 (L): HA 4.210 4.210 4.028 0.182 RESID 387 (L): C 175.900 175.900 178.027 -2.127 RESID 387 (L): CA 55.240 55.240 55.965 -0.725 RESID 387 (L): CB 42.100 42.100 42.437 -0.337 RESID 387 (L): H 7.600 7.600 7.619 -0.019 N HA C CA CB H RESID 283 (P): ----- -0.256 ----- 0.407 -0.276 ----- RESID 284 (I): -3.670 -0.146 ----- -0.315 -0.925 0.351 RESID 286 (E): ----- ----- 1.386 0.194 -0.180 ----- RESID 287 (L): 0.802 0.042 -0.903 0.176 -0.570 0.135 RESID 288 (S): 3.447 -0.180 -0.876 0.490 -0.341 0.227 RESID 289 (N): -0.284 0.025 0.110 -0.136 0.271 0.429 RESID 290 (T): 0.341 -0.173 -0.449 1.442 -0.172 0.067 RESID 291 (F): 1.053 -0.139 -0.694 0.725 0.199 0.545 RESID 292 (D): -0.793 -0.131 -0.296 -0.173 -0.154 0.107 RESID 293 (K): -1.168 -0.032 0.768 0.666 0.017 -0.129 RESID 294 (I): 2.450 -0.135 0.797 -0.262 0.465 -0.197 RESID 295 (A): 1.095 -0.271 -0.021 -0.140 -0.536 0.670 RESID 296 (E): -0.598 -0.066 -0.110 0.413 0.059 -0.280 RESID 297 (G): -1.701 ----- -0.427 -0.434 ----- -0.103 RESID 298 (N): 1.145 -0.001 -1.124 0.445 -1.488 0.161 RESID 299 (L): -5.446 -0.216 -0.750 -0.258 -0.361 -0.561 RESID 300 (E): -3.798 -0.028 -0.616 -1.269 -0.467 -0.403 RESID 301 (A): -0.265 -0.256 -1.558 0.212 -0.732 -0.848 RESID 302 (E): -2.388 -0.241 0.560 0.247 -0.587 -0.358 RESID 303 (V): 6.739 0.065 ----- 0.881 0.627 0.482 RESID 304 (P): ----- -0.029 ----- 0.185 -0.544 ----- RESID 305 (H): -9.743 0.010 -2.466 0.691 0.311 -0.652 RESID 306 (Q): -3.891 0.067 ----- -0.147 1.909 -0.200 RESID 307 (N): -1.030 -0.090 0.657 -0.180 -1.032 0.173 RESID 308 (R): -0.579 0.188 ----- 0.262 1.925 -0.530 RESID 309 (A): ----- 0.242 -0.396 -1.298 -0.360 ----- RESID 310 (D): -1.398 0.054 -0.372 -0.691 0.930 -0.299 RESID 311 (E): 1.559 0.065 -0.776 ----- ----- 0.920 RESID 312 (I): -0.358 -0.168 -0.487 -0.825 -1.666 -0.042 RESID 313 (G): -0.612 ----- 0.182 -0.267 ----- -0.445 RESID 314 (I): -0.965 -0.048 10.337 -0.029 -0.404 -0.018 RESID 315 (L): 0.790 0.206 0.115 -0.165 0.031 -0.271 RESID 316 (A): 1.438 -0.080 0.029 0.552 1.463 0.670 RESID 317 (K): -2.110 0.029 0.704 0.976 0.449 0.490 RESID 318 (S): 2.017 0.247 0.232 0.300 -0.053 0.318 RESID 319 (I): 3.422 0.062 -0.299 0.102 -0.545 0.713 RESID 320 (E): 2.542 0.665 -0.789 -1.146 -1.247 -0.002 RESID 321 (R): 0.085 -0.067 -0.874 0.915 -0.029 0.152 RESID 322 (L): -0.222 0.145 -0.577 0.369 -0.841 -0.065 RESID 323 (R): 3.325 -0.192 -0.705 0.904 0.332 0.912 RESID 324 (R): -2.299 -0.107 0.946 0.437 0.027 0.212 RESID 325 (S): 1.023 0.171 0.212 -0.170 0.235 -0.009 RESID 326 (L): -1.064 0.215 1.424 -0.168 0.158 1.061 RESID 327 (K): 2.609 0.167 -1.255 -0.485 -0.318 0.694 RESID 328 (Q): 0.478 0.014 -0.393 0.145 -0.018 0.103 RESID 329 (L): -1.365 0.128 1.236 0.419 0.770 0.107 RESID 330 (A): 0.380 0.219 1.017 -0.327 -0.094 -0.151 RESID 331 (D): 2.617 0.154 0.715 -0.400 -0.356 0.554 RESID 332 (D): 1.667 0.071 0.787 0.201 -1.052 0.720 RESID 333 (R): 1.871 0.044 -0.346 0.439 -0.148 0.135 RESID 334 (T): -0.372 -0.089 0.053 0.064 0.019 0.214 RESID 335 (L): 1.191 0.137 1.311 0.071 0.333 -0.017 RESID 336 (L): 1.762 0.118 0.750 0.024 0.198 0.183 RESID 337 (M): -0.837 0.088 -1.277 -1.699 -0.413 0.308 RESID 338 (A): 1.305 -0.064 0.627 -0.015 -0.268 0.141 RESID 339 (G): 0.104 ----- -0.941 0.118 ----- 0.034 RESID 340 (V): -0.663 0.223 -0.811 -0.940 0.164 0.141 RESID 341 (S): -2.339 -0.057 -0.804 -0.221 0.066 -0.339 RESID 342 (H): -2.866 -0.333 0.585 -0.734 -0.252 -0.169 RESID 343 (D): 1.357 0.039 -0.682 -0.109 -0.676 0.702 RESID 344 (L): -1.092 0.111 -1.252 0.041 1.410 0.215 RESID 345 (R): -4.207 -0.084 0.840 0.703 0.849 -0.352 RESID 346 (T): -0.094 0.246 ----- -2.264 2.562 0.068 RESID 347 (P): ----- -0.277 ----- -6.331 0.151 ----- RESID 348 (L): -3.694 0.005 -0.131 0.263 -0.183 -0.631 RESID 349 (T): 0.983 0.040 -0.760 0.194 0.259 0.256 RESID 350 (R): 0.143 ----- 1.438 2.252 1.274 -0.199 RESID 351 (I): 2.640 0.045 -0.771 0.780 0.208 0.155 RESID 352 (R): -0.635 ----- ----- -0.423 ----- 0.164 RESID 354 (A): ----- 0.130 0.675 0.313 -0.898 ----- RESID 355 (T): -5.514 0.073 0.158 -0.595 0.657 -0.005 RESID 356 (E): -0.894 -0.019 -0.790 -0.488 7.224 -0.441 RESID 357 (M): -0.447 ----- ----- -0.192 -0.840 0.018 RESID 358 (M): 0.475 -0.414 ----- 1.613 0.632 -0.424 RESID 362 (D): 0.460 0.638 0.438 0.769 -0.231 0.197 RESID 363 (G): 1.482 ----- ----- 0.296 ----- -0.168 RESID 364 (Y): ----- 0.025 0.020 -0.117 4.978 ----- RESID 365 (L): 3.028 0.048 -0.702 -0.444 0.596 -0.028 RESID 366 (A): 1.241 -0.111 -0.131 0.314 0.168 0.295 RESID 367 (E): -1.511 0.085 ----- -0.029 0.137 -0.078 RESID 368 (S): -0.001 -0.210 -0.306 -0.066 0.018 -0.255 RESID 369 (I): -0.403 -0.102 ----- 0.438 0.498 0.544 RESID 370 (N): -0.728 -0.061 ----- 1.463 0.782 0.106 RESID 371 (K): 0.176 ----- ----- ----- ----- 0.056 RESID 372 (D): ----- ----- 0.422 ----- ----- ----- RESID 373 (I): 2.635 0.019 0.442 -0.284 -0.735 0.807 RESID 374 (E): 0.735 0.201 0.625 -0.167 -0.306 0.142 RESID 375 (E): 1.910 0.023 0.335 0.711 -0.096 0.139 RESID 376 (C): -0.559 -0.009 ----- 1.341 -0.445 0.221 RESID 377 (N): -1.296 -0.229 2.671 0.189 0.058 0.275 RESID 378 (A): 0.129 0.131 1.155 -0.104 -0.651 0.307 RESID 379 (I): 1.382 0.179 ----- -1.164 0.156 0.356 RESID 381 (E): -0.763 -0.026 -0.401 -0.272 0.236 -0.013 RESID 382 (Q): -2.881 -0.103 -0.720 -0.676 3.227 -0.386 RESID 383 (F): -1.994 0.257 -0.918 -1.669 0.254 0.129 RESID 384 (I): -2.417 0.183 -0.574 -1.745 -0.047 0.055 RESID 385 (D): -1.229 0.052 -0.533 -1.423 0.193 -0.358 RESID 386 (Y): -1.851 0.296 -0.939 -2.732 -0.340 -0.159 RESID 387 (L): 2.288 0.182 -2.127 -0.725 -0.337 -0.019 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 91 Average Difference: 0.184 +/- 2.300 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 98 Average Difference: -0.052 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 1.441 ppm Count: 81 Average Difference: -0.020 +/- 1.450 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 97 Average Difference: 0.123 +/- 1.032 ppm DATA CS_STAT_INFO CB RMS: 1.193 ppm Count: 92 Average Difference: -0.173 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 91 Average Difference: -0.085 +/- 0.376 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 281 (T): HA 4.370 4.370 4.048 0.322 RESID 281 (T): CA 62.690 62.690 64.687 -1.997 RESID 281 (T): CB 69.730 69.730 69.009 0.721 RESID 283 (P): HA 4.170 4.170 4.132 0.038 RESID 283 (P): CA 66.080 66.080 65.599 0.481 RESID 283 (P): CB 30.910 30.910 31.188 -0.278 RESID 284 (I): N 115.300 115.300 118.944 -3.644 RESID 284 (I): HA 3.570 3.570 3.721 -0.151 RESID 284 (I): CA 64.830 64.830 65.124 -0.294 RESID 284 (I): CB 36.880 36.880 37.818 -0.938 RESID 284 (I): H 7.600 7.600 7.302 0.298 RESID 286 (E): C 180.810 180.810 179.466 1.344 RESID 286 (E): CA 59.930 59.930 59.902 0.028 RESID 286 (E): CB 29.550 29.550 29.816 -0.266 RESID 287 (L): N 120.740 120.740 120.075 0.665 RESID 287 (L): HA 4.110 4.110 4.054 0.056 RESID 287 (L): C 178.410 178.410 179.375 -0.965 RESID 287 (L): CA 58.100 58.100 57.992 0.108 RESID 287 (L): CB 41.370 41.370 41.878 -0.508 RESID 287 (L): H 8.520 8.520 8.455 0.065 RESID 288 (S): N 118.110 118.110 115.897 2.213 RESID 288 (S): HA 4.100 4.100 4.297 -0.197 RESID 288 (S): C 175.880 175.880 176.983 -1.103 RESID 288 (S): CA 62.700 62.700 62.304 0.396 RESID 288 (S): CB 62.860 62.860 62.761 0.099 RESID 288 (S): H 8.510 8.510 8.134 0.376 RESID 289 (N): N 119.190 119.190 120.357 -1.167 RESID 289 (N): HA 4.550 4.550 4.745 -0.195 RESID 289 (N): C 177.970 177.970 177.966 0.004 RESID 289 (N): CA 56.080 56.080 56.266 -0.185 RESID 289 (N): CB 38.410 38.410 38.364 0.046 RESID 289 (N): H 8.430 8.430 7.968 0.462 RESID 290 (T): N 118.080 118.080 117.678 0.402 RESID 290 (T): HA 3.890 3.890 3.970 -0.080 RESID 290 (T): C 175.800 175.800 176.211 -0.411 RESID 290 (T): CA 67.860 67.860 67.158 0.702 RESID 290 (T): CB 68.140 68.140 68.723 -0.583 RESID 290 (T): H 7.920 7.920 7.933 -0.013 RESID 291 (F): N 122.120 122.120 121.096 1.024 RESID 291 (F): HA 4.010 4.010 4.135 -0.125 RESID 291 (F): C 176.820 176.820 177.457 -0.637 RESID 291 (F): CA 62.940 62.940 62.056 0.884 RESID 291 (F): CB 38.690 38.690 38.539 0.150 RESID 291 (F): H 8.660 8.660 8.187 0.473 RESID 292 (D): N 118.920 118.920 119.600 -0.680 RESID 292 (D): HA 4.290 4.290 4.417 -0.127 RESID 292 (D): C 178.560 178.560 178.966 -0.406 RESID 292 (D): CA 57.720 57.720 57.733 -0.013 RESID 292 (D): CB 40.090 40.090 40.200 -0.110 RESID 292 (D): H 8.240 8.240 8.110 0.130 RESID 293 (K): N 118.360 118.360 119.472 -1.112 RESID 293 (K): HA 4.080 4.080 4.134 -0.054 RESID 293 (K): C 179.610 179.610 178.938 0.672 RESID 293 (K): CA 59.330 59.330 58.652 0.678 RESID 293 (K): CB 32.270 32.270 32.237 0.033 RESID 293 (K): H 7.510 7.510 7.625 -0.115 RESID 294 (I): N 122.110 122.110 119.630 2.480 RESID 294 (I): HA 3.610 3.610 3.744 -0.134 RESID 294 (I): C 179.460 179.460 178.638 0.822 RESID 294 (I): CA 65.020 65.020 65.263 -0.243 RESID 294 (I): CB 38.150 38.150 37.663 0.487 RESID 294 (I): H 7.830 7.830 8.035 -0.205 RESID 295 (A): N 123.760 123.760 122.657 1.103 RESID 295 (A): HA 3.850 3.850 4.126 -0.276 RESID 295 (A): C 178.980 178.980 178.947 0.033 RESID 295 (A): CA 54.770 54.770 54.892 -0.122 RESID 295 (A): CB 17.810 17.810 18.382 -0.572 RESID 295 (A): H 8.850 8.850 8.160 0.690 RESID 296 (E): N 115.640 115.640 116.287 -0.647 RESID 296 (E): HA 4.260 4.260 4.327 -0.067 RESID 296 (E): C 176.660 176.660 176.524 0.136 RESID 296 (E): CA 56.290 56.290 55.767 0.523 RESID 296 (E): CB 29.830 29.830 29.634 0.196 RESID 296 (E): H 7.480 7.480 7.690 -0.210 RESID 297 (G): N 106.840 106.840 108.505 -1.665 RESID 297 (G): C 173.990 173.990 174.583 -0.593 RESID 297 (G): CA 45.090 45.090 45.670 -0.580 RESID 297 (G): H 7.830 7.830 7.951 -0.121 RESID 298 (N): N 119.860 119.860 118.570 1.290 RESID 298 (N): HA 4.890 4.890 4.786 0.104 RESID 298 (N): C 174.460 174.460 175.319 -0.859 RESID 298 (N): CA 51.670 51.670 51.835 -0.165 RESID 298 (N): CB 36.830 36.830 37.925 -1.095 RESID 298 (N): H 8.190 8.190 8.092 0.098 RESID 299 (L): N 120.360 120.360 125.890 -5.530 RESID 299 (L): HA 4.120 4.120 4.335 -0.215 RESID 299 (L): C 176.110 176.110 177.027 -0.917 RESID 299 (L): CA 55.140 55.140 55.486 -0.346 RESID 299 (L): CB 41.060 41.060 41.456 -0.396 RESID 299 (L): H 7.960 7.960 8.417 -0.457 RESID 300 (E): N 115.540 115.540 119.358 -3.818 RESID 300 (E): HA 4.220 4.220 4.199 0.021 RESID 300 (E): C 176.020 176.020 176.323 -0.303 RESID 300 (E): CA 55.320 55.320 56.608 -1.288 RESID 300 (E): CB 29.410 29.410 29.837 -0.427 RESID 300 (E): H 7.820 7.820 8.137 -0.317 RESID 301 (A): N 123.500 123.500 122.985 0.515 RESID 301 (A): HA 3.960 3.960 4.269 -0.309 RESID 301 (A): C 175.350 175.350 177.060 -1.710 RESID 301 (A): CA 52.540 52.540 52.173 0.367 RESID 301 (A): CB 18.860 18.860 19.636 -0.776 RESID 301 (A): H 6.790 6.790 7.593 -0.803 RESID 302 (E): N 120.330 120.330 121.976 -1.646 RESID 302 (E): HA 4.150 4.150 4.404 -0.254 RESID 302 (E): C 176.420 176.420 175.765 0.655 RESID 302 (E): CA 55.560 55.560 55.191 0.369 RESID 302 (E): CB 30.330 30.330 31.079 -0.750 RESID 302 (E): H 7.930 7.930 8.281 -0.351 RESID 303 (V): N 128.340 128.340 121.739 6.601 RESID 303 (V): HA 4.270 4.270 4.135 0.135 RESID 303 (V): CA 60.370 60.370 59.985 0.385 RESID 303 (V): CB 32.210 32.210 31.370 0.840 RESID 303 (V): H 8.800 8.800 8.417 0.383 RESID 304 (P): HA 4.480 4.480 4.475 0.005 RESID 304 (P): CA 62.680 62.680 62.482 0.198 RESID 304 (P): CB 32.190 32.190 32.642 -0.452 RESID 305 (H): N 103.700 103.700 113.610 -9.910 RESID 305 (H): HA 4.240 4.240 4.224 0.016 RESID 305 (H): C 174.430 174.430 176.878 -2.448 RESID 305 (H): CA 58.230 58.230 57.430 0.800 RESID 305 (H): CB 27.640 27.640 27.148 0.492 RESID 305 (H): H 7.740 7.740 8.419 -0.679 RESID 306 (Q): N 114.530 114.530 118.173 -3.643 RESID 306 (Q): HA 4.070 4.070 4.029 0.041 RESID 306 (Q): CA 58.460 58.460 58.566 -0.105 RESID 306 (Q): CB 30.590 30.590 28.636 1.954 RESID 306 (Q): H 8.000 8.000 8.274 -0.274 RESID 307 (N): N 113.090 113.090 114.048 -0.958 RESID 307 (N): HA 4.690 4.690 4.770 -0.080 RESID 307 (N): C 175.530 175.530 175.040 0.490 RESID 307 (N): CA 52.730 52.730 53.213 -0.483 RESID 307 (N): CB 37.630 37.630 38.211 -0.581 RESID 307 (N): H 8.330 8.330 8.215 0.115 RESID 308 (R): N 119.530 119.530 121.118 -1.588 RESID 308 (R): HA 4.540 4.540 4.318 0.222 RESID 308 (R): CA 56.810 56.810 56.873 -0.063 RESID 308 (R): CB 33.160 33.160 31.069 2.091 RESID 308 (R): H 7.140 7.140 7.675 -0.535 RESID 309 (A): HA 4.560 4.560 4.325 0.235 RESID 309 (A): C 176.610 176.610 176.992 -0.382 RESID 309 (A): CA 51.270 51.270 52.467 -1.197 RESID 309 (A): CB 18.860 18.860 19.278 -0.418 RESID 310 (D): N 117.610 117.610 119.097 -1.487 RESID 310 (D): HA 4.700 4.700 4.648 0.052 RESID 310 (D): C 176.680 176.680 177.058 -0.378 RESID 310 (D): CA 52.190 52.190 52.877 -0.688 RESID 310 (D): CB 41.620 41.620 40.685 0.935 RESID 310 (D): H 7.420 7.420 7.717 -0.297 RESID 311 (E): N 119.000 119.000 117.404 1.596 RESID 311 (E): HA 4.120 4.120 4.060 0.060 RESID 311 (E): C 177.840 177.840 178.613 -0.773 RESID 311 (E): H 9.640 9.640 8.722 0.918 RESID 312 (I): N 119.390 119.390 119.809 -0.419 RESID 312 (I): HA 3.570 3.570 3.746 -0.176 RESID 312 (I): C 177.330 177.330 177.814 -0.484 RESID 312 (I): CA 63.630 63.630 64.476 -0.846 RESID 312 (I): CB 35.890 35.890 37.572 -1.682 RESID 312 (I): H 7.400 7.400 7.476 -0.076 RESID 313 (G): N 107.930 107.930 108.571 -0.641 RESID 313 (G): C 176.100 176.100 175.922 0.178 RESID 313 (G): CA 47.020 47.020 47.294 -0.274 RESID 313 (G): H 7.480 7.480 7.909 -0.429 RESID 314 (I): N 121.610 121.610 122.543 -0.933 RESID 314 (I): HA 3.630 3.630 3.680 -0.050 RESID 314 (I): C 187.930 187.930 177.585 10.345 RESID 314 (I): CA 65.020 65.020 65.013 0.007 RESID 314 (I): CB 37.570 37.570 37.968 -0.398 RESID 314 (I): H 7.570 7.570 7.565 0.005 RESID 315 (L): N 121.650 121.650 120.887 0.763 RESID 315 (L): HA 4.170 4.170 3.964 0.206 RESID 315 (L): C 178.460 178.460 178.335 0.125 RESID 315 (L): CA 57.790 57.790 57.976 -0.186 RESID 315 (L): CB 41.540 41.540 41.523 0.017 RESID 315 (L): H 7.580 7.580 7.882 -0.302 RESID 316 (A): N 122.590 122.590 121.129 1.461 RESID 316 (A): HA 3.810 3.810 3.891 -0.081 RESID 316 (A): C 179.600 179.600 179.573 0.027 RESID 316 (A): CA 55.880 55.880 55.318 0.562 RESID 316 (A): CB 19.650 19.650 18.172 1.478 RESID 316 (A): H 8.790 8.790 8.138 0.652 RESID 317 (K): N 116.630 116.630 118.825 -2.195 RESID 317 (K): HA 3.930 3.930 3.905 0.025 RESID 317 (K): C 179.780 179.780 179.105 0.675 RESID 317 (K): CA 60.540 60.540 59.597 0.943 RESID 317 (K): CB 32.670 32.670 32.194 0.476 RESID 317 (K): H 8.500 8.500 7.942 0.558 RESID 318 (S): N 118.440 118.440 116.355 2.085 RESID 318 (S): HA 4.400 4.400 4.156 0.244 RESID 318 (S): C 176.730 176.730 176.608 0.122 RESID 318 (S): CA 62.450 62.450 61.877 0.574 RESID 318 (S): CB 62.980 62.980 63.039 -0.059 RESID 318 (S): H 8.070 8.070 7.713 0.357 RESID 319 (I): N 125.300 125.300 121.845 3.455 RESID 319 (I): HA 3.570 3.570 3.542 0.028 RESID 319 (I): C 177.190 177.190 177.508 -0.318 RESID 319 (I): CA 65.220 65.220 65.181 0.038 RESID 319 (I): CB 37.120 37.120 37.668 -0.548 RESID 319 (I): H 8.250 8.250 7.577 0.673 RESID 320 (E): N 122.800 122.800 120.271 2.529 RESID 320 (E): HA 4.570 4.570 3.910 0.660 RESID 320 (E): C 177.880 177.880 178.672 -0.792 RESID 320 (E): CA 58.270 58.270 59.278 -1.008 RESID 320 (E): CB 27.940 27.940 29.121 -1.181 RESID 320 (E): H 8.090 8.090 8.130 -0.040 RESID 321 (R): N 119.530 119.530 119.446 0.084 RESID 321 (R): HA 3.960 3.960 4.032 -0.072 RESID 321 (R): C 178.090 178.090 178.980 -0.890 RESID 321 (R): CA 60.230 60.230 59.294 0.936 RESID 321 (R): CB 30.060 30.060 30.091 -0.031 RESID 321 (R): H 7.980 7.980 7.820 0.160 RESID 322 (L): N 121.220 121.220 121.394 -0.174 RESID 322 (L): HA 4.220 4.220 4.072 0.148 RESID 322 (L): C 177.870 177.870 178.506 -0.636 RESID 322 (L): CA 58.130 58.130 57.780 0.350 RESID 322 (L): CB 40.970 40.970 41.816 -0.846 RESID 322 (L): H 7.910 7.910 7.995 -0.085 RESID 323 (R): N 122.150 122.150 118.688 3.462 RESID 323 (R): HA 3.650 3.650 3.845 -0.195 RESID 323 (R): C 177.910 177.910 178.452 -0.542 RESID 323 (R): CA 60.830 60.830 59.958 0.872 RESID 323 (R): CB 30.530 30.530 30.218 0.312 RESID 323 (R): H 9.060 9.060 8.161 0.899 RESID 324 (R): N 115.770 115.770 118.982 -3.212 RESID 324 (R): HA 3.890 3.890 4.032 -0.142 RESID 324 (R): C 179.520 179.520 178.477 1.043 RESID 324 (R): CA 60.070 60.070 58.869 1.201 RESID 324 (R): CB 30.240 30.240 29.954 0.286 RESID 324 (R): H 8.420 8.420 8.122 0.298 RESID 325 (S): N 117.170 117.170 115.603 1.567 RESID 325 (S): HA 4.370 4.370 4.189 0.181 RESID 325 (S): C 176.900 176.900 176.690 0.210 RESID 325 (S): CA 61.770 61.770 61.574 0.196 RESID 325 (S): CB 63.050 63.050 62.904 0.146 RESID 325 (S): H 8.070 8.070 7.958 0.112 RESID 326 (L): N 122.110 122.110 123.459 -1.349 RESID 326 (L): HA 4.170 4.170 3.969 0.201 RESID 326 (L): C 180.130 180.130 178.676 1.454 RESID 326 (L): CA 57.810 57.810 57.862 -0.052 RESID 326 (L): CB 41.810 41.810 41.701 0.109 RESID 326 (L): H 8.830 8.830 7.811 1.019 RESID 327 (K): N 121.730 121.730 119.124 2.606 RESID 327 (K): HA 4.000 4.000 3.844 0.156 RESID 327 (K): C 177.690 177.690 178.667 -0.977 RESID 327 (K): CA 59.350 59.350 59.648 -0.298 RESID 327 (K): CB 32.020 32.020 32.128 -0.108 RESID 327 (K): H 8.430 8.430 7.698 0.732 RESID 328 (Q): N 119.590 119.590 119.370 0.220 RESID 328 (Q): HA 4.080 4.080 4.043 0.037 RESID 328 (Q): C 177.960 177.960 178.431 -0.471 RESID 328 (Q): CA 58.810 58.810 58.834 -0.024 RESID 328 (Q): CB 28.350 28.350 28.676 -0.326 RESID 328 (Q): H 7.960 7.960 7.866 0.094 RESID 329 (L): N 119.180 119.180 120.648 -1.468 RESID 329 (L): HA 4.150 4.150 4.019 0.131 RESID 329 (L): C 179.580 179.580 178.324 1.256 RESID 329 (L): CA 58.080 58.080 57.709 0.371 RESID 329 (L): CB 42.230 42.230 41.552 0.678 RESID 329 (L): H 8.100 8.100 7.976 0.124 RESID 330 (A): N 122.110 122.110 121.786 0.324 RESID 330 (A): HA 4.120 4.120 3.926 0.194 RESID 330 (A): C 180.530 180.530 179.530 1.000 RESID 330 (A): CA 55.170 55.170 55.501 -0.331 RESID 330 (A): CB 17.850 17.850 17.974 -0.124 RESID 330 (A): H 7.850 7.850 8.023 -0.173 RESID 331 (D): N 121.540 121.540 118.909 2.631 RESID 331 (D): HA 4.500 4.500 4.348 0.152 RESID 331 (D): C 179.080 179.080 178.462 0.618 RESID 331 (D): CA 57.480 57.480 57.541 -0.061 RESID 331 (D): CB 40.040 40.040 40.306 -0.266 RESID 331 (D): H 8.460 8.460 7.898 0.562 RESID 332 (D): N 121.800 121.800 120.528 1.272 RESID 332 (D): HA 4.440 4.440 4.374 0.066 RESID 332 (D): C 179.100 179.100 178.283 0.817 RESID 332 (D): CA 57.550 57.550 57.358 0.192 RESID 332 (D): CB 40.210 40.210 41.269 -1.059 RESID 332 (D): H 8.760 8.760 8.038 0.722 RESID 333 (R): N 121.330 121.330 119.332 1.998 RESID 333 (R): HA 4.080 4.080 4.051 0.029 RESID 333 (R): C 178.180 178.180 178.646 -0.466 RESID 333 (R): CA 60.140 60.140 59.593 0.547 RESID 333 (R): CB 30.180 30.180 30.305 -0.125 RESID 333 (R): H 8.230 8.230 8.059 0.171 RESID 334 (T): N 116.080 116.080 116.445 -0.365 RESID 334 (T): HA 3.950 3.950 4.085 -0.135 RESID 334 (T): C 176.690 176.690 176.707 -0.017 RESID 334 (T): CA 66.830 66.830 67.009 -0.179 RESID 334 (T): CB 68.670 68.670 68.610 0.060 RESID 334 (T): H 8.070 8.070 7.907 0.163 RESID 335 (L): N 122.820 122.820 121.747 1.073 RESID 335 (L): HA 4.140 4.140 4.017 0.123 RESID 335 (L): C 180.040 180.040 178.941 1.099 RESID 335 (L): CA 57.860 57.860 57.806 0.054 RESID 335 (L): CB 41.890 41.890 41.558 0.332 RESID 335 (L): H 7.780 7.780 7.864 -0.084 RESID 336 (L): N 122.200 122.200 120.419 1.781 RESID 336 (L): HA 4.110 4.110 3.992 0.118 RESID 336 (L): C 179.360 179.360 178.594 0.766 RESID 336 (L): CA 58.030 58.030 58.018 0.012 RESID 336 (L): CB 42.040 42.040 41.845 0.195 RESID 336 (L): H 8.200 8.200 7.996 0.204 RESID 337 (M): N 117.140 117.140 117.961 -0.821 RESID 337 (M): HA 4.160 4.160 4.084 0.076 RESID 337 (M): C 177.000 177.000 178.295 -1.295 RESID 337 (M): CA 58.020 58.020 59.720 -1.700 RESID 337 (M): CB 31.960 31.960 32.369 -0.409 RESID 337 (M): H 8.340 8.340 8.016 0.324 RESID 338 (A): N 122.850 122.850 121.130 1.720 RESID 338 (A): HA 4.130 4.130 4.105 0.025 RESID 338 (A): C 180.420 180.420 179.718 0.702 RESID 338 (A): CA 55.050 55.050 55.288 -0.238 RESID 338 (A): CB 18.030 18.030 18.023 0.007 RESID 338 (A): H 8.030 8.030 7.977 0.053 RESID 339 (G): N 107.140 107.140 107.139 0.001 RESID 339 (G): C 175.240 175.240 176.215 -0.975 RESID 339 (G): CA 47.190 47.190 47.274 -0.084 RESID 339 (G): H 8.010 8.010 8.041 -0.031 RESID 340 (V): N 121.560 121.560 122.532 -0.972 RESID 340 (V): HA 3.810 3.810 3.850 -0.040 RESID 340 (V): C 176.960 176.960 178.347 -1.387 RESID 340 (V): CA 65.770 65.770 64.886 0.883 RESID 340 (V): CB 31.920 31.920 31.112 0.808 RESID 340 (V): H 8.070 8.070 8.010 0.060 RESID 341 (S): N 112.890 112.890 114.628 -1.738 RESID 341 (S): HA 3.980 3.980 4.143 -0.163 RESID 341 (S): C 175.860 175.860 176.505 -0.645 RESID 341 (S): CA 61.430 61.430 61.986 -0.556 RESID 341 (S): CB 63.090 63.090 63.193 -0.103 RESID 341 (S): H 7.840 7.840 8.169 -0.329 RESID 342 (H): N 119.110 119.110 120.792 -1.682 RESID 342 (H): HA 3.930 3.930 4.269 -0.339 RESID 342 (H): C 177.780 177.780 177.223 0.557 RESID 342 (H): CA 59.360 59.360 60.132 -0.772 RESID 342 (H): CB 29.980 29.980 30.148 -0.168 RESID 342 (H): H 7.700 7.700 7.887 -0.187 RESID 343 (D): N 120.910 120.910 119.405 1.505 RESID 343 (D): HA 4.460 4.460 4.404 0.056 RESID 343 (D): C 178.470 178.470 179.116 -0.646 RESID 343 (D): CA 57.280 57.280 57.218 0.062 RESID 343 (D): CB 39.910 39.910 40.577 -0.667 RESID 343 (D): H 8.740 8.740 8.050 0.690 RESID 344 (L): N 118.330 118.330 119.720 -1.390 RESID 344 (L): HA 4.210 4.210 4.113 0.097 RESID 344 (L): C 177.010 177.010 178.093 -1.083 RESID 344 (L): CA 56.900 56.900 56.728 0.172 RESID 344 (L): CB 43.220 43.220 41.753 1.467 RESID 344 (L): H 8.280 8.280 8.074 0.206 RESID 345 (R): N 114.530 114.530 118.860 -4.330 RESID 345 (R): HA 3.940 3.940 3.877 0.063 RESID 345 (R): C 178.840 178.840 178.046 0.794 RESID 345 (R): CA 59.550 59.550 59.337 0.213 RESID 345 (R): CB 30.240 30.240 29.822 0.418 RESID 345 (R): H 7.470 7.470 7.760 -0.290 RESID 346 (T): N 115.740 115.740 115.601 0.139 RESID 346 (T): HA 4.380 4.380 4.165 0.215 RESID 346 (T): CA 66.650 66.650 68.163 -1.513 RESID 346 (T): CB 69.090 69.090 66.436 2.654 RESID 346 (T): H 7.590 7.590 7.468 0.122 RESID 347 (P): HA 3.960 3.960 4.284 -0.324 RESID 347 (P): CA 59.580 59.580 65.736 -6.156 RESID 347 (P): CB 31.380 31.380 31.228 0.152 RESID 348 (L): N 114.940 114.940 118.676 -3.736 RESID 348 (L): HA 3.950 3.950 3.940 0.010 RESID 348 (L): C 179.120 179.120 179.230 -0.110 RESID 348 (L): CA 58.450 58.450 58.186 0.264 RESID 348 (L): CB 41.360 41.360 41.543 -0.183 RESID 348 (L): H 6.890 6.890 7.517 -0.627 RESID 349 (T): N 116.280 116.280 115.333 0.947 RESID 349 (T): HA 3.930 3.930 3.878 0.052 RESID 349 (T): C 176.100 176.100 176.882 -0.782 RESID 349 (T): CA 66.760 66.760 66.832 -0.072 RESID 349 (T): CB 68.770 68.770 68.448 0.322 RESID 349 (T): H 8.150 8.150 7.890 0.260 RESID 350 (R): N 121.320 121.320 121.471 -0.151 RESID 350 (R): C 180.130 180.130 178.794 1.336 RESID 350 (R): CA 61.030 61.030 59.686 1.344 RESID 350 (R): CB 30.930 30.930 30.092 0.838 RESID 350 (R): H 7.550 7.550 7.768 -0.218 RESID 351 (I): N 122.390 122.390 119.507 2.883 RESID 351 (I): HA 3.720 3.720 3.644 0.076 RESID 351 (I): C 177.070 177.070 177.698 -0.628 RESID 351 (I): CA 65.960 65.960 65.206 0.754 RESID 351 (I): CB 37.600 37.600 37.459 0.141 RESID 351 (I): H 8.090 8.090 7.941 0.149 RESID 352 (R): N 120.450 120.450 120.990 -0.540 RESID 352 (R): CA 59.340 59.340 59.719 -0.380 RESID 352 (R): H 7.760 7.760 7.600 0.160 RESID 354 (A): HA 4.140 4.140 4.064 0.076 RESID 354 (A): C 180.620 180.620 179.765 0.855 RESID 354 (A): CA 55.150 55.150 54.702 0.448 RESID 354 (A): CB 17.860 17.860 18.849 -0.989 RESID 355 (T): N 107.520 107.520 112.583 -5.063 RESID 355 (T): HA 4.040 4.040 3.966 0.074 RESID 355 (T): C 177.250 177.250 177.027 0.223 RESID 355 (T): CA 65.160 65.160 65.287 -0.127 RESID 355 (T): CB 68.960 68.960 68.698 0.262 RESID 355 (T): H 7.970 7.970 7.942 0.028 RESID 356 (E): N 120.490 120.490 120.931 -0.441 RESID 356 (E): HA 4.090 4.090 4.125 -0.035 RESID 356 (E): C 177.280 177.280 177.959 -0.679 RESID 356 (E): CA 58.020 58.020 58.569 -0.549 RESID 356 (E): CB 36.360 36.360 28.980 7.380 RESID 356 (E): H 7.390 7.390 7.842 -0.452 RESID 357 (M): N 115.660 115.660 116.017 -0.357 RESID 357 (M): CA 55.030 55.030 55.348 -0.318 RESID 357 (M): CB 32.660 32.660 33.392 -0.732 RESID 357 (M): H 7.500 7.500 7.511 -0.011 RESID 358 (M): N 119.470 119.470 119.699 -0.229 RESID 358 (M): HA 3.970 3.970 4.406 -0.436 RESID 358 (M): CA 57.260 57.260 55.746 1.514 RESID 358 (M): CB 33.940 33.940 33.081 0.859 RESID 358 (M): H 7.010 7.010 7.499 -0.489 RESID 362 (D): N 118.710 118.710 118.286 0.424 RESID 362 (D): HA 5.100 5.100 4.484 0.616 RESID 362 (D): C 176.740 176.740 176.340 0.400 RESID 362 (D): CA 53.680 53.680 53.073 0.607 RESID 362 (D): CB 40.930 40.930 41.007 -0.077 RESID 362 (D): H 7.620 7.620 7.489 0.131 RESID 363 (G): N 110.380 110.380 109.126 1.254 RESID 363 (G): CA 47.880 47.880 47.589 0.291 RESID 363 (G): H 7.930 7.930 8.102 -0.172 RESID 364 (Y): HA 4.690 4.690 4.264 0.426 RESID 364 (Y): C 177.610 177.610 177.248 0.362 RESID 364 (Y): CA 58.360 58.360 59.258 -0.898 RESID 364 (Y): CB 41.800 41.800 37.216 4.584 RESID 365 (L): N 123.910 123.910 120.843 3.067 RESID 365 (L): HA 3.920 3.920 3.863 0.057 RESID 365 (L): C 178.180 178.180 178.888 -0.708 RESID 365 (L): CA 56.730 56.730 57.144 -0.414 RESID 365 (L): CB 41.930 41.930 41.321 0.609 RESID 365 (L): H 7.090 7.090 7.083 0.007 RESID 366 (A): N 122.990 122.990 121.761 1.229 RESID 366 (A): HA 3.840 3.840 3.948 -0.108 RESID 366 (A): C 179.610 179.610 179.739 -0.129 RESID 366 (A): CA 55.240 55.240 54.922 0.318 RESID 366 (A): CB 18.420 18.420 18.253 0.167 RESID 366 (A): H 7.880 7.880 7.584 0.296 RESID 367 (E): N 116.920 116.920 118.774 -1.854 RESID 367 (E): HA 4.010 4.010 4.119 -0.109 RESID 367 (E): CA 59.420 59.420 59.189 0.231 RESID 367 (E): CB 29.620 29.620 29.557 0.063 RESID 367 (E): H 8.110 8.110 8.230 -0.120 RESID 368 (S): N 115.550 115.550 115.457 0.093 RESID 368 (S): HA 4.010 4.010 4.239 -0.229 RESID 368 (S): C 176.360 176.360 176.597 -0.237 RESID 368 (S): CA 61.780 61.780 61.696 0.084 RESID 368 (S): CB 63.080 63.080 62.990 0.090 RESID 368 (S): H 7.530 7.530 7.777 -0.247 RESID 369 (I): N 121.690 121.690 122.069 -0.379 RESID 369 (I): HA 3.820 3.820 3.905 -0.085 RESID 369 (I): CA 65.470 65.470 65.199 0.271 RESID 369 (I): CB 38.110 38.110 37.643 0.467 RESID 369 (I): H 8.380 8.380 7.797 0.583 RESID 370 (N): N 117.610 117.610 118.406 -0.796 RESID 370 (N): HA 4.320 4.320 4.323 -0.003 RESID 370 (N): CA 57.520 57.520 57.042 0.478 RESID 370 (N): CB 38.570 38.570 38.228 0.342 RESID 370 (N): H 8.240 8.240 8.144 0.096 RESID 371 (K): N 121.310 121.310 120.629 0.681 RESID 371 (K): H 7.930 7.930 7.875 0.055 RESID 372 (D): C 179.300 179.300 178.983 0.317 RESID 373 (I): N 122.910 122.910 120.273 2.637 RESID 373 (I): HA 3.630 3.630 3.610 0.020 RESID 373 (I): C 178.330 178.330 177.895 0.435 RESID 373 (I): CA 65.050 65.050 65.350 -0.300 RESID 373 (I): CB 37.010 37.010 37.740 -0.730 RESID 373 (I): H 8.690 8.690 7.864 0.826 RESID 374 (E): N 120.310 120.310 119.721 0.589 RESID 374 (E): HA 4.120 4.120 3.934 0.186 RESID 374 (E): C 179.740 179.740 179.288 0.452 RESID 374 (E): CA 59.570 59.570 59.920 -0.350 RESID 374 (E): CB 28.910 28.910 29.196 -0.286 RESID 374 (E): H 8.030 8.030 7.927 0.103 RESID 375 (E): N 121.960 121.960 119.810 2.150 RESID 375 (E): HA 4.140 4.140 4.056 0.084 RESID 375 (E): C 178.810 178.810 178.782 0.028 RESID 375 (E): CA 59.830 59.830 59.117 0.713 RESID 375 (E): CB 29.220 29.220 29.486 -0.266 RESID 375 (E): H 8.050 8.050 7.944 0.106 RESID 376 (C): N 117.240 117.240 118.764 -1.524 RESID 376 (C): HA 3.980 3.980 4.050 -0.070 RESID 376 (C): CA 64.720 64.720 63.002 1.718 RESID 376 (C): CB 27.120 27.120 27.477 -0.357 RESID 376 (C): H 8.140 8.140 8.002 0.138 RESID 377 (N): N 117.140 117.140 118.419 -1.279 RESID 377 (N): HA 4.200 4.200 4.384 -0.184 RESID 377 (N): C 179.750 179.750 177.206 2.544 RESID 377 (N): CA 56.570 56.570 56.678 -0.108 RESID 377 (N): CB 38.420 38.420 38.566 -0.146 RESID 377 (N): H 8.450 8.450 8.122 0.328 RESID 378 (A): N 122.800 122.800 122.947 -0.147 RESID 378 (A): HA 4.130 4.130 4.099 0.031 RESID 378 (A): C 180.510 180.510 179.657 0.853 RESID 378 (A): CA 55.120 55.120 55.099 0.021 RESID 378 (A): CB 17.960 17.960 18.564 -0.605 RESID 378 (A): H 8.050 8.050 7.768 0.282 RESID 379 (I): N 120.320 120.320 119.271 1.049 RESID 379 (I): HA 3.810 3.810 3.614 0.196 RESID 379 (I): CA 64.560 64.560 65.657 -1.097 RESID 379 (I): CB 38.080 38.080 37.910 0.170 RESID 379 (I): H 7.990 7.990 7.682 0.308 RESID 381 (E): N 118.800 118.800 120.092 -1.292 RESID 381 (E): HA 3.970 3.970 3.885 0.085 RESID 381 (E): C 178.440 178.440 178.703 -0.263 RESID 381 (E): CA 59.260 59.260 59.681 -0.421 RESID 381 (E): CB 29.570 29.570 29.581 -0.011 RESID 381 (E): H 8.080 8.080 8.158 -0.078 RESID 382 (Q): N 117.000 117.000 119.134 -2.134 RESID 382 (Q): HA 4.050 4.050 4.105 -0.055 RESID 382 (Q): C 177.550 177.550 178.430 -0.880 RESID 382 (Q): CA 58.090 58.090 58.887 -0.797 RESID 382 (Q): CB 31.560 31.560 28.668 2.892 RESID 382 (Q): H 7.690 7.690 8.032 -0.342 RESID 383 (F): N 118.670 118.670 120.731 -2.061 RESID 383 (F): HA 4.490 4.490 4.216 0.274 RESID 383 (F): C 176.570 176.570 177.461 -0.891 RESID 383 (F): CA 59.700 59.700 61.372 -1.672 RESID 383 (F): CB 39.310 39.310 39.071 0.240 RESID 383 (F): H 7.990 7.990 7.886 0.104 RESID 384 (I): N 117.450 117.450 118.964 -1.514 RESID 384 (I): HA 3.730 3.730 3.603 0.127 RESID 384 (I): C 177.450 177.450 176.505 0.945 RESID 384 (I): CA 63.570 63.570 64.748 -1.178 RESID 384 (I): CB 37.630 37.630 37.856 -0.226 RESID 384 (I): H 7.900 7.900 7.722 0.178 RESID 385 (D): N 119.220 119.220 118.233 0.987 RESID 385 (D): HA 4.450 4.450 4.409 0.041 RESID 385 (D): C 177.690 177.690 179.087 -1.397 RESID 385 (D): CA 56.370 56.370 57.213 -0.843 RESID 385 (D): CB 41.000 41.000 40.925 0.075 RESID 385 (D): H 7.730 7.730 7.781 -0.051 RESID 386 (Y): N 117.910 117.910 121.060 -3.150 RESID 386 (Y): HA 4.480 4.480 4.243 0.237 RESID 386 (Y): C 176.320 176.320 176.523 -0.203 RESID 386 (Y): CA 58.650 58.650 61.293 -2.643 RESID 386 (Y): CB 38.660 38.660 39.095 -0.435 RESID 386 (Y): H 7.730 7.730 7.840 -0.110 RESID 387 (L): N 120.380 120.380 116.450 3.930 RESID 387 (L): HA 4.210 4.210 4.496 -0.286 RESID 387 (L): C 175.900 175.900 175.837 0.063 RESID 387 (L): CA 55.240 55.240 53.600 1.640 RESID 387 (L): CB 42.100 42.100 41.065 1.035 RESID 387 (L): H 7.600 7.600 7.553 0.047 N HA C CA CB H RESID 283 (P): ----- 0.038 ----- 0.481 -0.278 ----- RESID 284 (I): -3.644 -0.151 ----- -0.294 -0.938 0.298 RESID 286 (E): ----- ----- 1.344 0.028 -0.266 ----- RESID 287 (L): 0.665 0.056 -0.965 0.108 -0.508 0.065 RESID 288 (S): 2.213 -0.197 -1.103 0.396 0.099 0.376 RESID 289 (N): -1.167 -0.195 0.004 -0.185 0.046 0.462 RESID 290 (T): 0.402 -0.080 -0.411 0.702 -0.583 -0.013 RESID 291 (F): 1.024 -0.125 -0.637 0.884 0.150 0.473 RESID 292 (D): -0.680 -0.127 -0.406 -0.013 -0.110 0.130 RESID 293 (K): -1.112 -0.054 0.672 0.678 0.033 -0.115 RESID 294 (I): 2.480 -0.134 0.822 -0.243 0.487 -0.205 RESID 295 (A): 1.103 -0.276 0.033 -0.122 -0.572 0.690 RESID 296 (E): -0.647 -0.067 0.136 0.523 0.196 -0.210 RESID 297 (G): -1.665 ----- -0.593 -0.580 ----- -0.121 RESID 298 (N): 1.290 0.104 -0.859 -0.165 -1.095 0.098 RESID 299 (L): -5.530 -0.215 -0.917 -0.346 -0.396 -0.457 RESID 300 (E): -3.818 0.021 -0.303 -1.288 -0.427 -0.317 RESID 301 (A): 0.515 -0.309 -1.710 0.367 -0.776 -0.803 RESID 302 (E): -1.646 -0.254 0.655 0.369 -0.750 -0.351 RESID 303 (V): 6.601 0.135 ----- 0.385 0.840 0.383 RESID 304 (P): ----- 0.005 ----- 0.198 -0.452 ----- RESID 305 (H): -9.910 0.016 -2.448 0.800 0.492 -0.679 RESID 306 (Q): -3.643 0.041 ----- -0.105 1.954 -0.274 RESID 307 (N): -0.958 -0.080 0.490 -0.483 -0.581 0.115 RESID 308 (R): -1.588 0.222 ----- -0.063 2.091 -0.535 RESID 309 (A): ----- 0.235 -0.382 -1.197 -0.418 ----- RESID 310 (D): -1.487 0.052 -0.378 -0.688 0.935 -0.297 RESID 311 (E): 1.596 0.060 -0.773 ----- ----- 0.918 RESID 312 (I): -0.419 -0.176 -0.484 -0.846 -1.682 -0.076 RESID 313 (G): -0.641 ----- 0.178 -0.274 ----- -0.429 RESID 314 (I): -0.933 -0.050 10.345 0.007 -0.398 0.005 RESID 315 (L): 0.763 0.206 0.125 -0.186 0.017 -0.302 RESID 316 (A): 1.461 -0.081 0.027 0.562 1.478 0.652 RESID 317 (K): -2.195 0.025 0.675 0.943 0.476 0.558 RESID 318 (S): 2.085 0.244 0.122 0.574 -0.059 0.357 RESID 319 (I): 3.455 0.028 -0.318 0.038 -0.548 0.673 RESID 320 (E): 2.529 0.660 -0.792 -1.008 -1.181 -0.040 RESID 321 (R): 0.084 -0.072 -0.890 0.936 -0.031 0.160 RESID 322 (L): -0.174 0.148 -0.636 0.350 -0.846 -0.085 RESID 323 (R): 3.462 -0.195 -0.542 0.872 0.312 0.899 RESID 324 (R): -3.212 -0.142 1.043 1.201 0.286 0.298 RESID 325 (S): 1.567 0.181 0.210 0.196 0.146 0.112 RESID 326 (L): -1.349 0.201 1.454 -0.052 0.109 1.019 RESID 327 (K): 2.606 0.156 -0.977 -0.298 -0.108 0.732 RESID 328 (Q): 0.220 0.037 -0.471 -0.024 -0.326 0.094 RESID 329 (L): -1.468 0.131 1.256 0.371 0.678 0.124 RESID 330 (A): 0.324 0.194 1.000 -0.331 -0.124 -0.173 RESID 331 (D): 2.631 0.152 0.618 -0.061 -0.266 0.562 RESID 332 (D): 1.272 0.066 0.817 0.192 -1.059 0.722 RESID 333 (R): 1.998 0.029 -0.466 0.547 -0.125 0.171 RESID 334 (T): -0.365 -0.135 -0.017 -0.179 0.060 0.163 RESID 335 (L): 1.073 0.123 1.099 0.054 0.332 -0.084 RESID 336 (L): 1.781 0.118 0.766 0.012 0.195 0.204 RESID 337 (M): -0.821 0.076 -1.295 -1.700 -0.409 0.324 RESID 338 (A): 1.720 0.025 0.702 -0.238 0.007 0.053 RESID 339 (G): 0.001 ----- -0.975 -0.084 ----- -0.031 RESID 340 (V): -0.972 -0.040 -1.387 0.883 0.808 0.060 RESID 341 (S): -1.738 -0.163 -0.645 -0.556 -0.103 -0.329 RESID 342 (H): -1.682 -0.339 0.557 -0.772 -0.168 -0.187 RESID 343 (D): 1.505 0.056 -0.646 0.062 -0.667 0.690 RESID 344 (L): -1.390 0.097 -1.083 0.172 1.467 0.206 RESID 345 (R): -4.330 0.063 0.794 0.213 0.418 -0.290 RESID 346 (T): 0.139 0.215 ----- -1.513 2.654 0.122 RESID 347 (P): ----- -0.324 ----- -6.156 0.152 ----- RESID 348 (L): -3.736 0.010 -0.110 0.264 -0.183 -0.627 RESID 349 (T): 0.947 0.052 -0.782 -0.072 0.322 0.260 RESID 350 (R): -0.151 ----- 1.336 1.344 0.838 -0.218 RESID 351 (I): 2.883 0.076 -0.628 0.754 0.141 0.149 RESID 352 (R): -0.540 ----- ----- -0.380 ----- 0.160 RESID 354 (A): ----- 0.076 0.855 0.448 -0.989 ----- RESID 355 (T): -5.063 0.074 0.223 -0.127 0.262 0.028 RESID 356 (E): -0.441 -0.035 -0.679 -0.549 7.380 -0.452 RESID 357 (M): -0.357 ----- ----- -0.318 -0.732 -0.011 RESID 358 (M): -0.229 -0.436 ----- 1.514 0.859 -0.489 RESID 362 (D): 0.424 0.616 0.400 0.607 -0.077 0.131 RESID 363 (G): 1.254 ----- ----- 0.291 ----- -0.172 RESID 364 (Y): ----- 0.426 0.362 -0.898 4.584 ----- RESID 365 (L): 3.067 0.057 -0.708 -0.414 0.609 0.007 RESID 366 (A): 1.229 -0.108 -0.129 0.318 0.167 0.296 RESID 367 (E): -1.854 -0.109 ----- 0.231 0.063 -0.120 RESID 368 (S): 0.093 -0.229 -0.237 0.084 0.090 -0.247 RESID 369 (I): -0.379 -0.085 ----- 0.271 0.467 0.583 RESID 370 (N): -0.796 -0.003 ----- 0.478 0.342 0.096 RESID 371 (K): 0.681 ----- ----- ----- ----- 0.055 RESID 372 (D): ----- ----- 0.317 ----- ----- ----- RESID 373 (I): 2.637 0.020 0.435 -0.300 -0.730 0.826 RESID 374 (E): 0.589 0.186 0.452 -0.350 -0.286 0.103 RESID 375 (E): 2.150 0.084 0.028 0.713 -0.266 0.106 RESID 376 (C): -1.524 -0.070 ----- 1.718 -0.357 0.138 RESID 377 (N): -1.279 -0.184 2.544 -0.108 -0.146 0.328 RESID 378 (A): -0.147 0.031 0.853 0.021 -0.605 0.282 RESID 379 (I): 1.049 0.196 ----- -1.097 0.170 0.308 RESID 381 (E): -1.292 0.085 -0.263 -0.421 -0.011 -0.078 RESID 382 (Q): -2.134 -0.055 -0.880 -0.797 2.892 -0.342 RESID 383 (F): -2.061 0.274 -0.891 -1.672 0.240 0.104 RESID 384 (I): -1.514 0.127 0.945 -1.178 -0.226 0.178 RESID 385 (D): 0.987 0.041 -1.397 -0.843 0.075 -0.051 RESID 386 (Y): -3.150 0.237 -0.203 -2.643 -0.435 -0.110 RESID 387 (L): 3.930 -0.286 0.063 1.640 1.035 0.047 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 91 Average Difference: 0.169 +/- 2.321 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 98 Average Difference: -0.050 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 1.421 ppm Count: 81 Average Difference: -0.054 +/- 1.429 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 97 Average Difference: 0.097 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 92 Average Difference: -0.184 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 91 Average Difference: -0.086 +/- 0.370 ppm