For BMRB entry 19809: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 118.986 -1.763 RESID -2 (L): HA 4.230 4.230 4.094 0.136 RESID -2 (L): CA 56.876 56.876 57.182 -0.306 RESID -2 (L): H 8.057 8.057 8.099 -0.042 RESID -1 (G): N 106.874 106.874 105.553 1.321 RESID -1 (G): CA 46.612 46.612 46.191 0.420 RESID -1 (G): H 7.984 7.984 7.732 0.252 RESID 212 (K): N 118.975 118.975 121.958 -2.983 RESID 212 (K): HA 4.108 4.108 3.987 0.121 RESID 212 (K): CA 58.402 58.402 59.052 -0.650 RESID 212 (K): H 7.889 7.889 8.015 -0.126 RESID 213 (E): N 117.397 117.397 118.614 -1.217 RESID 213 (E): HA 4.234 4.234 4.095 0.139 RESID 213 (E): CA 56.825 56.825 58.922 -2.097 RESID 213 (E): H 7.706 7.706 7.957 -0.251 RESID 214 (L): N 121.336 121.336 121.461 -0.125 RESID 214 (L): HA 4.242 4.242 4.033 0.209 RESID 214 (L): CA 56.082 56.082 57.716 -1.634 RESID 214 (L): H 7.762 7.762 8.137 -0.375 RESID 215 (K): N 119.288 119.288 118.919 0.369 RESID 215 (K): CA 57.321 57.321 59.356 -2.035 RESID 215 (K): H 8.028 8.028 7.795 0.233 RESID 216 (M): N 118.857 118.857 118.993 -0.136 RESID 216 (M): CA 55.769 55.769 58.650 -2.881 RESID 216 (M): H 7.704 7.704 7.555 0.149 RESID 217 (S): N 114.896 114.896 114.731 0.165 RESID 217 (S): HA 4.712 4.712 4.115 0.597 RESID 217 (S): CA 57.381 57.381 61.700 -4.319 RESID 217 (S): H 7.976 7.976 7.804 0.172 RESID 218 (K): N 122.161 122.161 119.900 2.261 RESID 218 (K): CA 59.747 59.747 59.768 -0.021 RESID 218 (K): H 8.340 8.340 7.371 0.969 RESID 219 (D): N 117.236 117.236 119.219 -1.983 RESID 219 (D): CA 56.885 56.885 56.955 -0.070 RESID 219 (D): H 8.270 8.270 7.599 0.671 RESID 220 (E): N 120.135 120.135 120.154 -0.019 RESID 220 (E): HA 4.221 4.221 4.079 0.142 RESID 220 (E): CA 58.214 58.214 59.293 -1.079 RESID 220 (E): H 7.793 7.793 7.620 0.173 RESID 221 (I): N 120.312 120.312 120.157 0.155 RESID 221 (I): HA 3.818 3.818 3.685 0.133 RESID 221 (I): CA 64.473 64.473 65.052 -0.579 RESID 221 (I): H 7.914 7.914 7.655 0.259 RESID 222 (K): N 119.364 119.364 118.977 0.387 RESID 222 (K): HA 4.154 4.154 4.109 0.045 RESID 222 (K): CA 59.674 59.674 59.803 -0.129 RESID 222 (K): H 8.023 8.023 7.892 0.131 RESID 223 (R): N 118.474 118.474 120.096 -1.622 RESID 223 (R): HA 4.411 4.411 3.987 0.424 RESID 223 (R): CA 58.795 58.795 59.455 -0.660 RESID 223 (R): H 7.745 7.745 7.870 -0.125 RESID 224 (E): N 118.550 118.550 118.754 -0.204 RESID 224 (E): CA 58.213 58.213 59.285 -1.072 RESID 224 (E): H 8.204 8.204 7.674 0.530 RESID 225 (Y): N 119.626 119.626 118.325 1.301 RESID 225 (Y): HA 4.252 4.252 4.296 -0.044 RESID 225 (Y): CA 61.040 61.040 60.900 0.140 RESID 225 (Y): H 8.333 8.333 7.511 0.822 RESID 226 (K): N 118.110 118.110 119.716 -1.606 RESID 226 (K): HA 3.958 3.958 3.945 0.013 RESID 226 (K): CA 57.890 57.890 59.281 -1.391 RESID 226 (K): H 7.976 7.976 7.760 0.216 RESID 227 (E): N 117.719 117.719 118.823 -1.104 RESID 227 (E): HA 4.188 4.188 4.050 0.138 RESID 227 (E): CA 57.241 57.241 59.174 -1.933 RESID 227 (E): H 7.866 7.866 8.031 -0.165 RESID 228 (M): N 119.119 119.119 116.591 2.528 RESID 228 (M): CA 56.556 56.556 58.732 -2.176 RESID 228 (M): H 7.683 7.683 7.368 0.315 RESID 229 (E): N 120.999 120.999 118.581 2.418 RESID 229 (E): HA 4.138 4.138 4.117 0.021 RESID 229 (E): CA 57.153 57.153 58.338 -1.185 RESID 229 (E): H 8.139 8.139 7.824 0.315 RESID 230 (G): N 108.965 108.965 105.115 3.850 RESID 230 (G): CA 45.003 45.003 45.103 -0.100 RESID 230 (G): H 8.123 8.123 7.462 0.661 RESID 231 (S): N 115.944 115.944 114.228 1.716 RESID 231 (S): HA 4.771 4.771 4.177 0.594 RESID 231 (S): CA 56.111 56.111 58.293 -2.182 RESID 231 (S): H 7.931 7.931 7.652 0.279 RESID 233 (E): N 119.071 119.071 119.825 -0.754 RESID 233 (E): HA 4.266 4.266 4.043 0.223 RESID 233 (E): CA 57.838 57.838 59.524 -1.686 RESID 233 (E): H 8.385 8.385 8.593 -0.208 RESID 234 (I): N 120.601 120.601 119.268 1.333 RESID 234 (I): CA 63.303 63.303 64.868 -1.565 RESID 234 (I): H 7.773 7.773 7.466 0.307 RESID 235 (K): N 120.451 120.451 119.806 0.645 RESID 235 (K): HA 4.209 4.209 3.990 0.219 RESID 235 (K): CA 59.121 59.121 59.589 -0.468 RESID 235 (K): H 8.020 8.020 8.136 -0.116 RESID 236 (S): N 113.609 113.609 115.498 -1.889 RESID 236 (S): HA 4.293 4.293 4.168 0.125 RESID 236 (S): CA 60.452 60.452 61.874 -1.423 RESID 236 (S): H 7.962 7.962 8.456 -0.494 RESID 237 (K): N 122.074 122.074 122.169 -0.095 RESID 237 (K): CA 57.883 57.883 59.566 -1.683 RESID 237 (K): H 7.919 7.919 7.519 0.400 RESID 238 (R): N 118.978 118.978 119.262 -0.284 RESID 238 (R): HA 4.058 4.058 4.276 -0.218 RESID 238 (R): CA 58.860 58.860 59.295 -0.435 RESID 238 (R): H 8.138 8.138 7.583 0.555 RESID 239 (R): N 118.881 118.881 120.143 -1.262 RESID 239 (R): HA 4.143 4.143 4.002 0.141 RESID 239 (R): CA 58.093 58.093 59.791 -1.698 RESID 239 (R): H 7.919 7.919 7.814 0.105 RESID 240 (Q): N 119.222 119.222 117.633 1.589 RESID 240 (Q): CA 57.592 57.592 58.857 -1.265 RESID 240 (Q): H 8.014 8.014 7.782 0.232 RESID 241 (F): N 120.243 120.243 117.170 3.073 RESID 241 (F): HA 4.370 4.370 4.280 0.090 RESID 241 (F): CA 59.810 59.810 61.185 -1.375 RESID 241 (F): H 8.280 8.280 7.469 0.811 RESID 242 (H): N 117.219 117.219 119.404 -2.185 RESID 242 (H): CA 57.801 57.801 60.282 -2.481 RESID 242 (H): H 8.457 8.457 8.247 0.210 RESID 243 (Q): N 118.125 118.125 116.717 1.408 RESID 243 (Q): CA 57.882 57.882 58.713 -0.831 RESID 243 (Q): H 8.077 8.077 8.103 -0.026 RESID 244 (E): N 119.972 119.972 119.519 0.453 RESID 244 (E): HA 4.080 4.080 4.082 -0.002 RESID 244 (E): CA 57.989 57.989 58.812 -0.823 RESID 244 (E): H 8.195 8.195 7.645 0.550 RESID 245 (I): N 119.490 119.490 118.785 0.705 RESID 245 (I): CA 63.401 63.401 62.611 0.790 RESID 245 (I): H 8.004 8.004 7.683 0.321 RESID 246 (Q): N 120.075 120.075 120.543 -0.468 RESID 246 (Q): HA 4.277 4.277 4.017 0.260 RESID 246 (Q): CA 57.798 57.798 58.903 -1.105 RESID 246 (Q): H 8.045 8.045 7.682 0.363 RESID 247 (S): N 114.107 114.107 113.680 0.427 RESID 247 (S): HA 4.375 4.375 4.265 0.110 RESID 247 (S): CA 59.540 59.540 59.871 -0.331 RESID 247 (S): H 7.922 7.922 7.566 0.356 RESID 248 (R): N 120.466 120.466 119.297 1.169 RESID 248 (R): CA 56.071 56.071 55.565 0.506 RESID 248 (R): H 7.757 7.757 7.264 0.493 RESID 249 (N): N 117.681 117.681 118.875 -1.194 RESID 249 (N): HA 4.748 4.748 4.638 0.110 RESID 249 (N): CA 53.204 53.204 53.474 -0.270 RESID 249 (N): H 8.178 8.178 7.594 0.584 RESID 250 (M): N 119.723 119.723 123.352 -3.629 RESID 250 (M): HA 4.262 4.262 4.109 0.153 RESID 250 (M): CA 58.246 58.246 59.426 -1.180 RESID 250 (M): H 8.388 8.388 8.774 -0.386 RESID 251 (R): N 117.005 117.005 119.845 -2.840 RESID 251 (R): HA 4.022 4.022 3.919 0.103 RESID 251 (R): CA 58.358 58.358 59.637 -1.279 RESID 251 (R): H 8.207 8.207 8.233 -0.026 RESID 252 (E): N 117.352 117.352 116.647 0.705 RESID 252 (E): CA 57.568 57.568 58.561 -0.993 RESID 252 (E): H 7.701 7.701 8.045 -0.344 RESID 253 (N): N 116.356 116.356 115.735 0.621 RESID 253 (N): HA 4.700 4.700 4.555 0.145 RESID 253 (N): CA 54.255 54.255 55.066 -0.811 RESID 253 (N): H 7.913 7.913 7.530 0.383 RESID 254 (V): N 118.438 118.438 119.877 -1.439 RESID 254 (V): CA 63.314 63.314 61.292 2.022 RESID 254 (V): H 7.710 7.710 7.555 0.155 RESID 255 (K): N 122.175 122.175 127.261 -5.086 RESID 255 (K): CA 56.720 56.720 55.648 1.072 RESID 255 (K): H 7.894 7.894 8.298 -0.404 RESID 256 (R): N 119.935 119.935 126.552 -6.617 RESID 256 (R): HA 4.318 4.318 4.024 0.294 RESID 256 (R): CA 56.654 56.654 58.871 -2.217 RESID 256 (R): H 7.944 7.944 8.747 -0.803 RESID 257 (S): N 114.974 114.974 112.307 2.667 RESID 257 (S): HA 4.432 4.432 4.300 0.132 RESID 257 (S): CA 58.820 58.820 59.360 -0.540 RESID 257 (S): H 8.060 8.060 7.936 0.124 RESID 258 (S): N 116.707 116.707 117.011 -0.304 RESID 258 (S): HA 4.475 4.475 4.474 0.001 RESID 258 (S): CA 58.688 58.688 58.235 0.453 RESID 258 (S): H 8.095 8.095 7.377 0.718 RESID 259 (V): N 120.429 120.429 120.443 -0.014 RESID 259 (V): HA 4.098 4.098 4.191 -0.093 RESID 259 (V): CA 62.802 62.802 63.336 -0.534 RESID 259 (V): H 7.843 7.843 8.399 -0.556 RESID 260 (V): N 122.090 122.090 117.127 4.963 RESID 260 (V): CA 62.470 62.470 61.685 0.785 RESID 260 (V): H 7.891 7.891 7.784 0.107 RESID 261 (V): N 123.189 123.189 120.331 2.858 RESID 261 (V): HA 4.116 4.116 3.976 0.140 RESID 261 (V): CA 62.061 62.061 63.187 -1.126 RESID 261 (V): H 7.990 7.990 7.361 0.629 RESID 262 (A): N 128.015 128.015 128.365 -0.350 RESID 262 (A): HA 4.380 4.380 3.946 0.434 RESID 262 (A): CA 52.178 52.178 52.342 -0.164 RESID 262 (A): H 8.161 8.161 8.458 -0.297 N HA C CA CB H RESID -1 (G): 1.321 ----- ----- 0.420 ----- 0.252 RESID 212 (K): -2.983 0.121 ----- -0.650 ----- -0.126 RESID 213 (E): -1.217 0.139 ----- -2.097 ----- -0.251 RESID 214 (L): -0.125 0.209 ----- -1.634 ----- -0.375 RESID 215 (K): 0.369 ----- ----- -2.035 ----- 0.233 RESID 216 (M): -0.136 ----- ----- -2.881 ----- 0.149 RESID 217 (S): 0.165 0.597 ----- -4.319 ----- 0.172 RESID 218 (K): 2.261 ----- ----- -0.021 ----- 0.969 RESID 219 (D): -1.983 ----- ----- -0.070 ----- 0.671 RESID 220 (E): -0.019 0.142 ----- -1.079 ----- 0.173 RESID 221 (I): 0.155 0.133 ----- -0.579 ----- 0.259 RESID 222 (K): 0.387 0.045 ----- -0.129 ----- 0.131 RESID 223 (R): -1.622 0.424 ----- -0.660 ----- -0.125 RESID 224 (E): -0.204 ----- ----- -1.072 ----- 0.530 RESID 225 (Y): 1.301 -0.044 ----- 0.140 ----- 0.822 RESID 226 (K): -1.606 0.013 ----- -1.391 ----- 0.216 RESID 227 (E): -1.104 0.138 ----- -1.933 ----- -0.165 RESID 228 (M): 2.528 ----- ----- -2.176 ----- 0.315 RESID 229 (E): 2.418 0.021 ----- -1.185 ----- 0.315 RESID 230 (G): 3.850 ----- ----- -0.100 ----- 0.661 RESID 231 (S): 1.716 0.594 ----- -2.182 ----- 0.279 RESID 233 (E): -0.754 0.223 ----- -1.686 ----- -0.208 RESID 234 (I): 1.333 ----- ----- -1.565 ----- 0.307 RESID 235 (K): 0.645 0.219 ----- -0.468 ----- -0.116 RESID 236 (S): -1.889 0.125 ----- -1.423 ----- -0.494 RESID 237 (K): -0.095 ----- ----- -1.683 ----- 0.400 RESID 238 (R): -0.284 -0.218 ----- -0.435 ----- 0.555 RESID 239 (R): -1.262 0.141 ----- -1.698 ----- 0.105 RESID 240 (Q): 1.589 ----- ----- -1.265 ----- 0.232 RESID 241 (F): 3.073 0.090 ----- -1.375 ----- 0.811 RESID 242 (H): -2.185 ----- ----- -2.481 ----- 0.210 RESID 243 (Q): 1.408 ----- ----- -0.831 ----- -0.026 RESID 244 (E): 0.453 -0.002 ----- -0.823 ----- 0.550 RESID 245 (I): 0.705 ----- ----- 0.790 ----- 0.321 RESID 246 (Q): -0.468 0.260 ----- -1.105 ----- 0.363 RESID 247 (S): 0.427 0.110 ----- -0.331 ----- 0.356 RESID 248 (R): 1.169 ----- ----- 0.506 ----- 0.493 RESID 249 (N): -1.194 0.110 ----- -0.270 ----- 0.584 RESID 250 (M): -3.629 0.153 ----- -1.180 ----- -0.386 RESID 251 (R): -2.840 0.103 ----- -1.279 ----- -0.026 RESID 252 (E): 0.705 ----- ----- -0.993 ----- -0.344 RESID 253 (N): 0.621 0.145 ----- -0.811 ----- 0.383 RESID 254 (V): -1.439 ----- ----- 2.022 ----- 0.155 RESID 255 (K): -5.086 ----- ----- 1.072 ----- -0.404 RESID 256 (R): -6.617 0.294 ----- -2.217 ----- -0.803 RESID 257 (S): 2.667 0.132 ----- -0.540 ----- 0.124 RESID 258 (S): -0.304 0.001 ----- 0.453 ----- 0.718 RESID 259 (V): -0.014 -0.093 ----- -0.534 ----- -0.556 RESID 260 (V): 4.963 ----- ----- 0.785 ----- 0.107 RESID 261 (V): 2.858 0.140 ----- -1.126 ----- 0.629 RESID 262 (A): -0.350 0.434 ----- -0.164 ----- -0.297 DATA CS_STAT_INFO N RMS: 2.091 ppm Count: 52 Average Difference: 0.040 +/- 2.111 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 37 Average Difference: -0.166 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.406 ppm Count: 52 Average Difference: 0.896 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 52 Average Difference: -0.169 +/- 0.387 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 119.807 -2.584 RESID -2 (L): HA 4.230 4.230 4.050 0.180 RESID -2 (L): CA 56.876 56.876 54.326 2.550 RESID -2 (L): H 8.057 8.057 7.826 0.231 RESID -1 (G): N 106.874 106.874 108.127 -1.253 RESID -1 (G): CA 46.612 46.612 45.543 1.069 RESID -1 (G): H 7.984 7.984 8.695 -0.711 RESID 212 (K): N 118.975 118.975 122.435 -3.460 RESID 212 (K): HA 4.108 4.108 3.935 0.173 RESID 212 (K): CA 58.402 58.402 59.495 -1.093 RESID 212 (K): H 7.889 7.889 8.169 -0.280 RESID 213 (E): N 117.397 117.397 118.366 -0.969 RESID 213 (E): HA 4.234 4.234 4.032 0.202 RESID 213 (E): CA 56.825 56.825 59.336 -2.511 RESID 213 (E): H 7.706 7.706 7.702 0.004 RESID 214 (L): N 121.336 121.336 119.366 1.970 RESID 214 (L): HA 4.242 4.242 4.006 0.236 RESID 214 (L): CA 56.082 56.082 57.791 -1.709 RESID 214 (L): H 7.762 7.762 7.556 0.206 RESID 215 (K): N 119.288 119.288 117.761 1.527 RESID 215 (K): CA 57.321 57.321 58.740 -1.419 RESID 215 (K): H 8.028 8.028 7.281 0.747 RESID 216 (M): N 118.857 118.857 118.058 0.799 RESID 216 (M): CA 55.769 55.769 58.604 -2.835 RESID 216 (M): H 7.704 7.704 8.019 -0.315 RESID 217 (S): N 114.896 114.896 113.879 1.017 RESID 217 (S): HA 4.712 4.712 4.337 0.375 RESID 217 (S): CA 57.381 57.381 58.115 -0.734 RESID 217 (S): H 7.976 7.976 7.965 0.011 RESID 218 (K): N 122.161 122.161 119.785 2.376 RESID 218 (K): CA 59.747 59.747 58.692 1.055 RESID 218 (K): H 8.340 8.340 7.321 1.019 RESID 219 (D): N 117.236 117.236 120.500 -3.264 RESID 219 (D): CA 56.885 56.885 57.225 -0.341 RESID 219 (D): H 8.270 8.270 7.785 0.485 RESID 220 (E): N 120.135 120.135 119.855 0.280 RESID 220 (E): HA 4.221 4.221 4.096 0.125 RESID 220 (E): CA 58.214 58.214 59.198 -0.984 RESID 220 (E): H 7.793 7.793 7.667 0.126 RESID 221 (I): N 120.312 120.312 119.858 0.454 RESID 221 (I): HA 3.818 3.818 3.730 0.088 RESID 221 (I): CA 64.473 64.473 64.904 -0.431 RESID 221 (I): H 7.914 7.914 7.506 0.408 RESID 222 (K): N 119.364 119.364 120.124 -0.760 RESID 222 (K): HA 4.154 4.154 3.940 0.214 RESID 222 (K): CA 59.674 59.674 59.889 -0.215 RESID 222 (K): H 8.023 8.023 7.919 0.104 RESID 223 (R): N 118.474 118.474 118.269 0.205 RESID 223 (R): HA 4.411 4.411 4.062 0.349 RESID 223 (R): CA 58.795 58.795 59.476 -0.681 RESID 223 (R): H 7.745 7.745 7.763 -0.018 RESID 224 (E): N 118.550 118.550 119.902 -1.352 RESID 224 (E): CA 58.213 58.213 59.150 -0.937 RESID 224 (E): H 8.204 8.204 7.808 0.396 RESID 225 (Y): N 119.626 119.626 121.409 -1.783 RESID 225 (Y): HA 4.252 4.252 4.161 0.091 RESID 225 (Y): CA 61.040 61.040 61.672 -0.632 RESID 225 (Y): H 8.333 8.333 7.983 0.350 RESID 226 (K): N 118.110 118.110 118.204 -0.094 RESID 226 (K): HA 3.958 3.958 3.767 0.191 RESID 226 (K): CA 57.890 57.890 59.742 -1.852 RESID 226 (K): H 7.976 7.976 7.604 0.372 RESID 227 (E): N 117.719 117.719 119.157 -1.438 RESID 227 (E): HA 4.188 4.188 4.053 0.135 RESID 227 (E): CA 57.241 57.241 58.700 -1.459 RESID 227 (E): H 7.866 7.866 7.579 0.287 RESID 228 (M): N 119.119 119.119 117.933 1.186 RESID 228 (M): CA 56.556 56.556 58.485 -1.929 RESID 228 (M): H 7.683 7.683 8.025 -0.342 RESID 229 (E): N 120.999 120.999 118.651 2.348 RESID 229 (E): HA 4.138 4.138 4.049 0.089 RESID 229 (E): CA 57.153 57.153 58.124 -0.971 RESID 229 (E): H 8.139 8.139 7.816 0.323 RESID 230 (G): N 108.965 108.965 108.122 0.843 RESID 230 (G): CA 45.003 45.003 44.678 0.325 RESID 230 (G): H 8.123 8.123 7.763 0.360 RESID 231 (S): N 115.944 115.944 115.448 0.496 RESID 231 (S): HA 4.771 4.771 4.416 0.355 RESID 231 (S): CA 56.111 56.111 60.450 -4.339 RESID 231 (S): H 7.931 7.931 7.630 0.301 RESID 233 (E): N 119.071 119.071 123.734 -4.663 RESID 233 (E): HA 4.266 4.266 4.176 0.090 RESID 233 (E): CA 57.838 57.838 57.958 -0.120 RESID 233 (E): H 8.385 8.385 8.799 -0.414 RESID 234 (I): N 120.601 120.601 121.111 -0.510 RESID 234 (I): CA 63.303 63.303 64.234 -0.931 RESID 234 (I): H 7.773 7.773 8.065 -0.292 RESID 235 (K): N 120.451 120.451 119.077 1.374 RESID 235 (K): HA 4.209 4.209 4.050 0.159 RESID 235 (K): CA 59.121 59.121 59.791 -0.670 RESID 235 (K): H 8.020 8.020 8.403 -0.383 RESID 236 (S): N 113.609 113.609 115.210 -1.601 RESID 236 (S): HA 4.293 4.293 4.183 0.110 RESID 236 (S): CA 60.452 60.452 61.528 -1.076 RESID 236 (S): H 7.962 7.962 7.739 0.223 RESID 237 (K): N 122.074 122.074 122.078 -0.004 RESID 237 (K): CA 57.883 57.883 59.372 -1.489 RESID 237 (K): H 7.919 7.919 7.682 0.237 RESID 238 (R): N 118.978 118.978 119.496 -0.518 RESID 238 (R): HA 4.058 4.058 4.287 -0.229 RESID 238 (R): CA 58.860 58.860 59.270 -0.410 RESID 238 (R): H 8.138 8.138 7.659 0.479 RESID 239 (R): N 118.881 118.881 119.338 -0.457 RESID 239 (R): HA 4.143 4.143 4.013 0.130 RESID 239 (R): CA 58.093 58.093 59.521 -1.428 RESID 239 (R): H 7.919 7.919 7.897 0.022 RESID 240 (Q): N 119.222 119.222 118.835 0.387 RESID 240 (Q): CA 57.592 57.592 58.812 -1.220 RESID 240 (Q): H 8.014 8.014 7.779 0.235 RESID 241 (F): N 120.243 120.243 117.676 2.567 RESID 241 (F): HA 4.370 4.370 4.202 0.168 RESID 241 (F): CA 59.810 59.810 61.887 -2.077 RESID 241 (F): H 8.280 8.280 7.789 0.491 RESID 242 (H): N 117.219 117.219 118.829 -1.610 RESID 242 (H): CA 57.801 57.801 60.215 -2.414 RESID 242 (H): H 8.457 8.457 7.631 0.826 RESID 243 (Q): N 118.125 118.125 118.611 -0.486 RESID 243 (Q): CA 57.882 57.882 58.543 -0.661 RESID 243 (Q): H 8.077 8.077 8.551 -0.474 RESID 244 (E): N 119.972 119.972 119.729 0.243 RESID 244 (E): HA 4.080 4.080 4.075 0.005 RESID 244 (E): CA 57.989 57.989 58.987 -0.999 RESID 244 (E): H 8.195 8.195 7.545 0.650 RESID 245 (I): N 119.490 119.490 118.264 1.226 RESID 245 (I): CA 63.401 63.401 64.125 -0.724 RESID 245 (I): H 8.004 8.004 7.165 0.839 RESID 246 (Q): N 120.075 120.075 120.180 -0.105 RESID 246 (Q): HA 4.277 4.277 3.966 0.311 RESID 246 (Q): CA 57.798 57.798 59.062 -1.264 RESID 246 (Q): H 8.045 8.045 7.714 0.331 RESID 247 (S): N 114.107 114.107 115.390 -1.283 RESID 247 (S): HA 4.375 4.375 4.199 0.176 RESID 247 (S): CA 59.540 59.540 60.197 -0.657 RESID 247 (S): H 7.922 7.922 7.771 0.151 RESID 248 (R): N 120.466 120.466 122.292 -1.826 RESID 248 (R): CA 56.071 56.071 59.679 -3.608 RESID 248 (R): H 7.757 7.757 7.926 -0.169 RESID 249 (N): N 117.681 117.681 117.118 0.563 RESID 249 (N): HA 4.748 4.748 4.508 0.240 RESID 249 (N): CA 53.204 53.204 55.625 -2.421 RESID 249 (N): H 8.178 8.178 7.786 0.392 RESID 250 (M): N 119.723 119.723 119.373 0.350 RESID 250 (M): HA 4.262 4.262 4.111 0.151 RESID 250 (M): CA 58.246 58.246 59.076 -0.830 RESID 250 (M): H 8.388 8.388 7.693 0.695 RESID 251 (R): N 117.005 117.005 120.195 -3.190 RESID 251 (R): HA 4.022 4.022 4.006 0.016 RESID 251 (R): CA 58.358 58.358 59.482 -1.124 RESID 251 (R): H 8.207 8.207 8.283 -0.076 RESID 252 (E): N 117.352 117.352 119.787 -2.435 RESID 252 (E): CA 57.568 57.568 58.952 -1.384 RESID 252 (E): H 7.701 7.701 7.918 -0.217 RESID 253 (N): N 116.356 116.356 114.839 1.517 RESID 253 (N): HA 4.700 4.700 4.593 0.107 RESID 253 (N): CA 54.255 54.255 53.282 0.973 RESID 253 (N): H 7.913 7.913 7.637 0.276 RESID 254 (V): N 118.438 118.438 118.248 0.190 RESID 254 (V): CA 63.314 63.314 63.256 0.058 RESID 254 (V): H 7.710 7.710 7.832 -0.122 RESID 255 (K): N 122.175 122.175 128.398 -6.223 RESID 255 (K): CA 56.720 56.720 56.205 0.515 RESID 255 (K): H 7.894 7.894 8.434 -0.540 RESID 256 (R): N 119.935 119.935 121.353 -1.418 RESID 256 (R): HA 4.318 4.318 4.532 -0.214 RESID 256 (R): CA 56.654 56.654 56.414 0.240 RESID 256 (R): H 7.944 7.944 8.363 -0.419 RESID 257 (S): N 114.974 114.974 118.525 -3.551 RESID 257 (S): HA 4.432 4.432 4.660 -0.228 RESID 257 (S): CA 58.820 58.820 58.056 0.764 RESID 257 (S): H 8.060 8.060 8.305 -0.245 RESID 258 (S): N 116.707 116.707 120.223 -3.516 RESID 258 (S): HA 4.475 4.475 4.478 -0.003 RESID 258 (S): CA 58.688 58.688 57.689 0.999 RESID 258 (S): H 8.095 8.095 8.218 -0.123 RESID 259 (V): N 120.429 120.429 122.802 -2.373 RESID 259 (V): HA 4.098 4.098 3.887 0.211 RESID 259 (V): CA 62.802 62.802 64.857 -2.055 RESID 259 (V): H 7.843 7.843 8.582 -0.739 RESID 260 (V): N 122.090 122.090 114.932 7.158 RESID 260 (V): CA 62.470 62.470 62.687 -0.217 RESID 260 (V): H 7.891 7.891 7.586 0.305 RESID 261 (V): N 123.189 123.189 119.659 3.530 RESID 261 (V): HA 4.116 4.116 4.290 -0.174 RESID 261 (V): CA 62.061 62.061 62.885 -0.823 RESID 261 (V): H 7.990 7.990 7.801 0.189 RESID 262 (A): N 128.015 128.015 126.687 1.328 RESID 262 (A): HA 4.380 4.380 4.478 -0.098 RESID 262 (A): CA 52.178 52.178 51.757 0.421 RESID 262 (A): H 8.161 8.161 8.139 0.022 N HA C CA CB H RESID -1 (G): -1.253 ----- ----- 1.069 ----- -0.711 RESID 212 (K): -3.460 0.173 ----- -1.093 ----- -0.280 RESID 213 (E): -0.969 0.202 ----- -2.511 ----- 0.004 RESID 214 (L): 1.970 0.236 ----- -1.709 ----- 0.206 RESID 215 (K): 1.527 ----- ----- -1.419 ----- 0.747 RESID 216 (M): 0.799 ----- ----- -2.835 ----- -0.315 RESID 217 (S): 1.017 0.375 ----- -0.734 ----- 0.011 RESID 218 (K): 2.376 ----- ----- 1.055 ----- 1.019 RESID 219 (D): -3.264 ----- ----- -0.341 ----- 0.485 RESID 220 (E): 0.280 0.125 ----- -0.984 ----- 0.126 RESID 221 (I): 0.454 0.088 ----- -0.431 ----- 0.408 RESID 222 (K): -0.760 0.214 ----- -0.215 ----- 0.104 RESID 223 (R): 0.205 0.349 ----- -0.681 ----- -0.018 RESID 224 (E): -1.352 ----- ----- -0.937 ----- 0.396 RESID 225 (Y): -1.783 0.091 ----- -0.632 ----- 0.350 RESID 226 (K): -0.094 0.191 ----- -1.852 ----- 0.372 RESID 227 (E): -1.438 0.135 ----- -1.459 ----- 0.287 RESID 228 (M): 1.186 ----- ----- -1.929 ----- -0.342 RESID 229 (E): 2.348 0.089 ----- -0.971 ----- 0.323 RESID 230 (G): 0.843 ----- ----- 0.325 ----- 0.360 RESID 231 (S): 0.496 0.355 ----- -4.339 ----- 0.301 RESID 233 (E): -4.663 0.090 ----- -0.120 ----- -0.414 RESID 234 (I): -0.510 ----- ----- -0.931 ----- -0.292 RESID 235 (K): 1.374 0.159 ----- -0.670 ----- -0.383 RESID 236 (S): -1.601 0.110 ----- -1.076 ----- 0.223 RESID 237 (K): -0.004 ----- ----- -1.489 ----- 0.237 RESID 238 (R): -0.518 -0.229 ----- -0.410 ----- 0.479 RESID 239 (R): -0.457 0.130 ----- -1.428 ----- 0.022 RESID 240 (Q): 0.387 ----- ----- -1.220 ----- 0.235 RESID 241 (F): 2.567 0.168 ----- -2.077 ----- 0.491 RESID 242 (H): -1.610 ----- ----- -2.414 ----- 0.826 RESID 243 (Q): -0.486 ----- ----- -0.661 ----- -0.474 RESID 244 (E): 0.243 0.005 ----- -0.999 ----- 0.650 RESID 245 (I): 1.226 ----- ----- -0.724 ----- 0.839 RESID 246 (Q): -0.105 0.311 ----- -1.264 ----- 0.331 RESID 247 (S): -1.283 0.176 ----- -0.657 ----- 0.151 RESID 248 (R): -1.826 ----- ----- -3.608 ----- -0.169 RESID 249 (N): 0.563 0.240 ----- -2.421 ----- 0.392 RESID 250 (M): 0.350 0.151 ----- -0.830 ----- 0.695 RESID 251 (R): -3.190 0.016 ----- -1.124 ----- -0.076 RESID 252 (E): -2.435 ----- ----- -1.384 ----- -0.217 RESID 253 (N): 1.517 0.107 ----- 0.973 ----- 0.276 RESID 254 (V): 0.190 ----- ----- 0.058 ----- -0.122 RESID 255 (K): -6.223 ----- ----- 0.515 ----- -0.540 RESID 256 (R): -1.418 -0.214 ----- 0.240 ----- -0.419 RESID 257 (S): -3.551 -0.228 ----- 0.764 ----- -0.245 RESID 258 (S): -3.516 -0.003 ----- 0.999 ----- -0.123 RESID 259 (V): -2.373 0.211 ----- -2.055 ----- -0.739 RESID 260 (V): 7.158 ----- ----- -0.217 ----- 0.305 RESID 261 (V): 3.530 -0.174 ----- -0.823 ----- 0.189 RESID 262 (A): 1.328 -0.098 ----- 0.421 ----- 0.022 DATA CS_STAT_INFO N RMS: 2.236 ppm Count: 52 Average Difference: 0.361 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 37 Average Difference: -0.109 +/- 0.155 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.489 ppm Count: 52 Average Difference: 0.860 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 52 Average Difference: -0.120 +/- 0.402 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 118.165 -0.942 RESID -2 (L): HA 4.230 4.230 4.156 0.074 RESID -2 (L): CA 56.876 56.876 57.206 -0.330 RESID -2 (L): H 8.057 8.057 8.083 -0.026 RESID -1 (G): N 106.874 106.874 104.326 2.548 RESID -1 (G): CA 46.612 46.612 45.021 1.591 RESID -1 (G): H 7.984 7.984 7.727 0.257 RESID 212 (K): N 118.975 118.975 122.531 -3.556 RESID 212 (K): HA 4.108 4.108 4.013 0.095 RESID 212 (K): CA 58.402 58.402 59.076 -0.674 RESID 212 (K): H 7.889 7.889 8.157 -0.268 RESID 213 (E): N 117.397 117.397 116.662 0.735 RESID 213 (E): HA 4.234 4.234 4.183 0.051 RESID 213 (E): CA 56.825 56.825 57.431 -0.606 RESID 213 (E): H 7.706 7.706 8.371 -0.665 RESID 214 (L): N 121.336 121.336 120.387 0.949 RESID 214 (L): HA 4.242 4.242 4.076 0.166 RESID 214 (L): CA 56.082 56.082 57.740 -1.658 RESID 214 (L): H 7.762 7.762 7.497 0.266 RESID 215 (K): N 119.288 119.288 118.832 0.456 RESID 215 (K): CA 57.321 57.321 59.117 -1.796 RESID 215 (K): H 8.028 8.028 7.507 0.521 RESID 216 (M): N 118.857 118.857 117.263 1.594 RESID 216 (M): CA 55.769 55.769 56.403 -0.634 RESID 216 (M): H 7.704 7.704 8.102 -0.398 RESID 217 (S): N 114.896 114.896 115.426 -0.530 RESID 217 (S): HA 4.712 4.712 4.191 0.521 RESID 217 (S): CA 57.381 57.381 60.156 -2.775 RESID 217 (S): H 7.976 7.976 7.802 0.174 RESID 218 (K): N 122.161 122.161 122.033 0.128 RESID 218 (K): CA 59.747 59.747 59.154 0.593 RESID 218 (K): H 8.340 8.340 7.489 0.851 RESID 219 (D): N 117.236 117.236 119.630 -2.394 RESID 219 (D): CA 56.885 56.885 56.794 0.091 RESID 219 (D): H 8.270 8.270 8.059 0.211 RESID 220 (E): N 120.135 120.135 119.844 0.291 RESID 220 (E): HA 4.221 4.221 4.028 0.193 RESID 220 (E): CA 58.214 58.214 58.885 -0.671 RESID 220 (E): H 7.793 7.793 7.644 0.149 RESID 221 (I): N 120.312 120.312 119.439 0.873 RESID 221 (I): HA 3.818 3.818 3.709 0.109 RESID 221 (I): CA 64.473 64.473 64.364 0.109 RESID 221 (I): H 7.914 7.914 7.536 0.378 RESID 222 (K): N 119.364 119.364 119.571 -0.207 RESID 222 (K): HA 4.154 4.154 3.954 0.200 RESID 222 (K): CA 59.674 59.674 58.959 0.715 RESID 222 (K): H 8.023 8.023 8.257 -0.234 RESID 223 (R): N 118.474 118.474 118.782 -0.308 RESID 223 (R): HA 4.411 4.411 4.029 0.382 RESID 223 (R): CA 58.795 58.795 59.606 -0.811 RESID 223 (R): H 7.745 7.745 7.596 0.149 RESID 224 (E): N 118.550 118.550 117.662 0.888 RESID 224 (E): CA 58.213 58.213 59.037 -0.824 RESID 224 (E): H 8.204 8.204 7.756 0.448 RESID 225 (Y): N 119.626 119.626 119.526 0.100 RESID 225 (Y): HA 4.252 4.252 4.278 -0.026 RESID 225 (Y): CA 61.040 61.040 60.847 0.193 RESID 225 (Y): H 8.333 8.333 7.514 0.819 RESID 226 (K): N 118.110 118.110 119.195 -1.085 RESID 226 (K): HA 3.958 3.958 3.910 0.048 RESID 226 (K): CA 57.890 57.890 59.368 -1.478 RESID 226 (K): H 7.976 7.976 7.815 0.161 RESID 227 (E): N 117.719 117.719 118.789 -1.070 RESID 227 (E): HA 4.188 4.188 4.067 0.121 RESID 227 (E): CA 57.241 57.241 57.826 -0.585 RESID 227 (E): H 7.866 7.866 7.587 0.279 RESID 228 (M): N 119.119 119.119 118.788 0.331 RESID 228 (M): CA 56.556 56.556 58.231 -1.675 RESID 228 (M): H 7.683 7.683 7.669 0.014 RESID 229 (E): N 120.999 120.999 116.250 4.749 RESID 229 (E): HA 4.138 4.138 4.166 -0.028 RESID 229 (E): CA 57.153 57.153 56.277 0.876 RESID 229 (E): H 8.139 8.139 7.753 0.386 RESID 230 (G): N 108.965 108.965 107.554 1.411 RESID 230 (G): CA 45.003 45.003 45.059 -0.056 RESID 230 (G): H 8.123 8.123 7.369 0.754 RESID 231 (S): N 115.944 115.944 114.085 1.859 RESID 231 (S): HA 4.771 4.771 4.139 0.632 RESID 231 (S): CA 56.111 56.111 58.256 -2.145 RESID 231 (S): H 7.931 7.931 7.919 0.012 RESID 233 (E): N 119.071 119.071 121.317 -2.246 RESID 233 (E): HA 4.266 4.266 4.053 0.213 RESID 233 (E): CA 57.838 57.838 58.624 -0.786 RESID 233 (E): H 8.385 8.385 8.804 -0.419 RESID 234 (I): N 120.601 120.601 121.423 -0.822 RESID 234 (I): CA 63.303 63.303 64.115 -0.812 RESID 234 (I): H 7.773 7.773 7.905 -0.132 RESID 235 (K): N 120.451 120.451 119.143 1.308 RESID 235 (K): HA 4.209 4.209 4.079 0.130 RESID 235 (K): CA 59.121 59.121 58.546 0.575 RESID 235 (K): H 8.020 8.020 7.825 0.195 RESID 236 (S): N 113.609 113.609 116.427 -2.818 RESID 236 (S): HA 4.293 4.293 4.212 0.081 RESID 236 (S): CA 60.452 60.452 61.497 -1.045 RESID 236 (S): H 7.962 7.962 7.812 0.150 RESID 237 (K): N 122.074 122.074 121.369 0.705 RESID 237 (K): CA 57.883 57.883 59.288 -1.405 RESID 237 (K): H 7.919 7.919 7.737 0.182 RESID 238 (R): N 118.978 118.978 118.760 0.218 RESID 238 (R): HA 4.058 4.058 4.347 -0.289 RESID 238 (R): CA 58.860 58.860 59.112 -0.252 RESID 238 (R): H 8.138 8.138 7.689 0.449 RESID 239 (R): N 118.881 118.881 117.987 0.894 RESID 239 (R): HA 4.143 4.143 4.136 0.007 RESID 239 (R): CA 58.093 58.093 58.426 -0.333 RESID 239 (R): H 7.919 7.919 7.579 0.340 RESID 240 (Q): N 119.222 119.222 118.823 0.399 RESID 240 (Q): CA 57.592 57.592 58.555 -0.963 RESID 240 (Q): H 8.014 8.014 7.633 0.381 RESID 241 (F): N 120.243 120.243 118.779 1.464 RESID 241 (F): HA 4.370 4.370 4.304 0.066 RESID 241 (F): CA 59.810 59.810 61.721 -1.911 RESID 241 (F): H 8.280 8.280 7.861 0.419 RESID 242 (H): N 117.219 117.219 117.617 -0.398 RESID 242 (H): CA 57.801 57.801 58.982 -1.181 RESID 242 (H): H 8.457 8.457 7.889 0.568 RESID 243 (Q): N 118.125 118.125 119.556 -1.431 RESID 243 (Q): CA 57.882 57.882 58.534 -0.652 RESID 243 (Q): H 8.077 8.077 7.844 0.233 RESID 244 (E): N 119.972 119.972 119.526 0.446 RESID 244 (E): HA 4.080 4.080 4.028 0.052 RESID 244 (E): CA 57.989 57.989 58.987 -0.998 RESID 244 (E): H 8.195 8.195 7.730 0.465 RESID 245 (I): N 119.490 119.490 118.751 0.739 RESID 245 (I): CA 63.401 63.401 64.419 -1.018 RESID 245 (I): H 8.004 8.004 7.298 0.706 RESID 246 (Q): N 120.075 120.075 119.408 0.667 RESID 246 (Q): HA 4.277 4.277 3.911 0.366 RESID 246 (Q): CA 57.798 57.798 58.590 -0.791 RESID 246 (Q): H 8.045 8.045 7.985 0.060 RESID 247 (S): N 114.107 114.107 113.822 0.285 RESID 247 (S): HA 4.375 4.375 4.235 0.140 RESID 247 (S): CA 59.540 59.540 60.645 -1.105 RESID 247 (S): H 7.922 7.922 7.584 0.338 RESID 248 (R): N 120.466 120.466 121.820 -1.354 RESID 248 (R): CA 56.071 56.071 55.516 0.555 RESID 248 (R): H 7.757 7.757 7.500 0.257 RESID 249 (N): N 117.681 117.681 118.246 -0.565 RESID 249 (N): HA 4.748 4.748 4.603 0.145 RESID 249 (N): CA 53.204 53.204 53.313 -0.109 RESID 249 (N): H 8.178 8.178 7.613 0.565 RESID 250 (M): N 119.723 119.723 122.827 -3.104 RESID 250 (M): HA 4.262 4.262 4.315 -0.053 RESID 250 (M): CA 58.246 58.246 57.138 1.108 RESID 250 (M): H 8.388 8.388 8.656 -0.268 RESID 251 (R): N 117.005 117.005 119.166 -2.161 RESID 251 (R): HA 4.022 4.022 4.052 -0.030 RESID 251 (R): CA 58.358 58.358 58.941 -0.583 RESID 251 (R): H 8.207 8.207 8.386 -0.179 RESID 252 (E): N 117.352 117.352 117.240 0.112 RESID 252 (E): CA 57.568 57.568 58.232 -0.664 RESID 252 (E): H 7.701 7.701 7.729 -0.028 RESID 253 (N): N 116.356 116.356 116.287 0.069 RESID 253 (N): HA 4.700 4.700 4.573 0.127 RESID 253 (N): CA 54.255 54.255 54.791 -0.535 RESID 253 (N): H 7.913 7.913 7.821 0.092 RESID 254 (V): N 118.438 118.438 120.784 -2.346 RESID 254 (V): CA 63.314 63.314 61.778 1.536 RESID 254 (V): H 7.710 7.710 7.759 -0.049 RESID 255 (K): N 122.175 122.175 127.600 -5.425 RESID 255 (K): CA 56.720 56.720 57.163 -0.443 RESID 255 (K): H 7.894 7.894 8.625 -0.731 RESID 256 (R): N 119.935 119.935 127.407 -7.472 RESID 256 (R): HA 4.318 4.318 4.078 0.240 RESID 256 (R): CA 56.654 56.654 58.469 -1.815 RESID 256 (R): H 7.944 7.944 8.795 -0.851 RESID 257 (S): N 114.974 114.974 112.867 2.107 RESID 257 (S): HA 4.432 4.432 4.309 0.123 RESID 257 (S): CA 58.820 58.820 59.822 -1.002 RESID 257 (S): H 8.060 8.060 8.111 -0.051 RESID 258 (S): N 116.707 116.707 119.701 -2.994 RESID 258 (S): HA 4.475 4.475 4.572 -0.097 RESID 258 (S): CA 58.688 58.688 58.319 0.369 RESID 258 (S): H 8.095 8.095 7.623 0.472 RESID 259 (V): N 120.429 120.429 122.707 -2.278 RESID 259 (V): HA 4.098 4.098 4.314 -0.216 RESID 259 (V): CA 62.802 62.802 61.236 1.566 RESID 259 (V): H 7.843 7.843 8.357 -0.514 RESID 260 (V): N 122.090 122.090 123.725 -1.635 RESID 260 (V): CA 62.470 62.470 62.315 0.155 RESID 260 (V): H 7.891 7.891 8.501 -0.610 RESID 261 (V): N 123.189 123.189 121.750 1.439 RESID 261 (V): HA 4.116 4.116 4.303 -0.187 RESID 261 (V): CA 62.061 62.061 61.637 0.424 RESID 261 (V): H 7.990 7.990 7.487 0.503 RESID 262 (A): N 128.015 128.015 129.241 -1.226 RESID 262 (A): HA 4.380 4.380 4.408 -0.028 RESID 262 (A): CA 52.178 52.178 51.798 0.380 RESID 262 (A): H 8.161 8.161 8.221 -0.060 N HA C CA CB H RESID -1 (G): 2.548 ----- ----- 1.591 ----- 0.257 RESID 212 (K): -3.556 0.095 ----- -0.674 ----- -0.268 RESID 213 (E): 0.735 0.051 ----- -0.606 ----- -0.665 RESID 214 (L): 0.949 0.166 ----- -1.658 ----- 0.266 RESID 215 (K): 0.456 ----- ----- -1.796 ----- 0.521 RESID 216 (M): 1.594 ----- ----- -0.634 ----- -0.398 RESID 217 (S): -0.530 0.521 ----- -2.775 ----- 0.174 RESID 218 (K): 0.128 ----- ----- 0.593 ----- 0.851 RESID 219 (D): -2.394 ----- ----- 0.091 ----- 0.211 RESID 220 (E): 0.291 0.193 ----- -0.671 ----- 0.149 RESID 221 (I): 0.873 0.109 ----- 0.109 ----- 0.378 RESID 222 (K): -0.207 0.200 ----- 0.715 ----- -0.234 RESID 223 (R): -0.308 0.382 ----- -0.811 ----- 0.149 RESID 224 (E): 0.888 ----- ----- -0.824 ----- 0.448 RESID 225 (Y): 0.100 -0.026 ----- 0.193 ----- 0.819 RESID 226 (K): -1.085 0.048 ----- -1.478 ----- 0.161 RESID 227 (E): -1.070 0.121 ----- -0.585 ----- 0.279 RESID 228 (M): 0.331 ----- ----- -1.675 ----- 0.014 RESID 229 (E): 4.749 -0.028 ----- 0.876 ----- 0.386 RESID 230 (G): 1.411 ----- ----- -0.056 ----- 0.754 RESID 231 (S): 1.859 0.632 ----- -2.145 ----- 0.012 RESID 233 (E): -2.246 0.213 ----- -0.786 ----- -0.419 RESID 234 (I): -0.822 ----- ----- -0.812 ----- -0.132 RESID 235 (K): 1.308 0.130 ----- 0.575 ----- 0.195 RESID 236 (S): -2.818 0.081 ----- -1.045 ----- 0.150 RESID 237 (K): 0.705 ----- ----- -1.405 ----- 0.182 RESID 238 (R): 0.218 -0.289 ----- -0.252 ----- 0.449 RESID 239 (R): 0.894 0.007 ----- -0.333 ----- 0.340 RESID 240 (Q): 0.399 ----- ----- -0.963 ----- 0.381 RESID 241 (F): 1.464 0.066 ----- -1.911 ----- 0.419 RESID 242 (H): -0.398 ----- ----- -1.181 ----- 0.568 RESID 243 (Q): -1.431 ----- ----- -0.652 ----- 0.233 RESID 244 (E): 0.446 0.052 ----- -0.998 ----- 0.465 RESID 245 (I): 0.739 ----- ----- -1.018 ----- 0.706 RESID 246 (Q): 0.667 0.366 ----- -0.791 ----- 0.060 RESID 247 (S): 0.285 0.140 ----- -1.105 ----- 0.338 RESID 248 (R): -1.354 ----- ----- 0.555 ----- 0.257 RESID 249 (N): -0.565 0.145 ----- -0.109 ----- 0.565 RESID 250 (M): -3.104 -0.053 ----- 1.108 ----- -0.268 RESID 251 (R): -2.161 -0.030 ----- -0.583 ----- -0.179 RESID 252 (E): 0.112 ----- ----- -0.664 ----- -0.028 RESID 253 (N): 0.069 0.127 ----- -0.535 ----- 0.092 RESID 254 (V): -2.346 ----- ----- 1.536 ----- -0.049 RESID 255 (K): -5.425 ----- ----- -0.443 ----- -0.731 RESID 256 (R): -7.472 0.240 ----- -1.815 ----- -0.851 RESID 257 (S): 2.107 0.123 ----- -1.002 ----- -0.051 RESID 258 (S): -2.994 -0.097 ----- 0.369 ----- 0.472 RESID 259 (V): -2.278 -0.216 ----- 1.566 ----- -0.514 RESID 260 (V): -1.635 ----- ----- 0.155 ----- -0.610 RESID 261 (V): 1.439 -0.187 ----- 0.424 ----- 0.503 RESID 262 (A): -1.226 -0.028 ----- 0.380 ----- -0.060 DATA CS_STAT_INFO N RMS: 2.043 ppm Count: 52 Average Difference: 0.396 +/- 2.024 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 37 Average Difference: -0.110 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 52 Average Difference: 0.467 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 52 Average Difference: -0.129 +/- 0.395 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 114.668 2.555 RESID -2 (L): HA 4.230 4.230 4.523 -0.293 RESID -2 (L): CA 56.876 56.876 55.664 1.212 RESID -2 (L): H 8.057 8.057 7.673 0.384 RESID -1 (G): N 106.874 106.874 107.088 -0.214 RESID -1 (G): CA 46.612 46.612 45.232 1.380 RESID -1 (G): H 7.984 7.984 8.466 -0.482 RESID 212 (K): N 118.975 118.975 121.209 -2.234 RESID 212 (K): HA 4.108 4.108 3.953 0.155 RESID 212 (K): CA 58.402 58.402 58.949 -0.547 RESID 212 (K): H 7.889 7.889 8.216 -0.327 RESID 213 (E): N 117.397 117.397 119.498 -2.101 RESID 213 (E): HA 4.234 4.234 4.104 0.130 RESID 213 (E): CA 56.825 56.825 58.658 -1.833 RESID 213 (E): H 7.706 7.706 7.938 -0.232 RESID 214 (L): N 121.336 121.336 120.838 0.498 RESID 214 (L): HA 4.242 4.242 4.009 0.233 RESID 214 (L): CA 56.082 56.082 57.489 -1.407 RESID 214 (L): H 7.762 7.762 7.344 0.418 RESID 215 (K): N 119.288 119.288 118.816 0.472 RESID 215 (K): CA 57.321 57.321 59.010 -1.689 RESID 215 (K): H 8.028 8.028 7.713 0.315 RESID 216 (M): N 118.857 118.857 120.300 -1.443 RESID 216 (M): CA 55.769 55.769 57.509 -1.740 RESID 216 (M): H 7.704 7.704 7.945 -0.241 RESID 217 (S): N 114.896 114.896 114.826 0.070 RESID 217 (S): HA 4.712 4.712 4.108 0.604 RESID 217 (S): CA 57.381 57.381 61.987 -4.606 RESID 217 (S): H 7.976 7.976 8.278 -0.302 RESID 218 (K): N 122.161 122.161 120.347 1.814 RESID 218 (K): CA 59.747 59.747 59.316 0.431 RESID 218 (K): H 8.340 8.340 7.316 1.024 RESID 219 (D): N 117.236 117.236 120.625 -3.389 RESID 219 (D): CA 56.885 56.885 56.933 -0.048 RESID 219 (D): H 8.270 8.270 7.916 0.354 RESID 220 (E): N 120.135 120.135 119.883 0.252 RESID 220 (E): HA 4.221 4.221 4.072 0.149 RESID 220 (E): CA 58.214 58.214 58.849 -0.635 RESID 220 (E): H 7.793 7.793 7.798 -0.005 RESID 221 (I): N 120.312 120.312 119.816 0.496 RESID 221 (I): HA 3.818 3.818 3.812 0.006 RESID 221 (I): CA 64.473 64.473 64.002 0.470 RESID 221 (I): H 7.914 7.914 7.560 0.354 RESID 222 (K): N 119.364 119.364 120.705 -1.341 RESID 222 (K): HA 4.154 4.154 3.957 0.197 RESID 222 (K): CA 59.674 59.674 59.606 0.068 RESID 222 (K): H 8.023 8.023 8.369 -0.346 RESID 223 (R): N 118.474 118.474 118.566 -0.092 RESID 223 (R): HA 4.411 4.411 4.063 0.348 RESID 223 (R): CA 58.795 58.795 59.048 -0.254 RESID 223 (R): H 7.745 7.745 7.782 -0.037 RESID 224 (E): N 118.550 118.550 119.974 -1.424 RESID 224 (E): CA 58.213 58.213 58.734 -0.521 RESID 224 (E): H 8.204 8.204 7.965 0.239 RESID 225 (Y): N 119.626 119.626 120.956 -1.330 RESID 225 (Y): HA 4.252 4.252 4.115 0.137 RESID 225 (Y): CA 61.040 61.040 61.850 -0.810 RESID 225 (Y): H 8.333 8.333 8.646 -0.313 RESID 226 (K): N 118.110 118.110 118.646 -0.536 RESID 226 (K): HA 3.958 3.958 3.914 0.044 RESID 226 (K): CA 57.890 57.890 59.127 -1.237 RESID 226 (K): H 7.976 7.976 7.824 0.152 RESID 227 (E): N 117.719 117.719 119.598 -1.879 RESID 227 (E): HA 4.188 4.188 3.991 0.197 RESID 227 (E): CA 57.241 57.241 59.099 -1.858 RESID 227 (E): H 7.866 7.866 7.459 0.407 RESID 228 (M): N 119.119 119.119 117.804 1.315 RESID 228 (M): CA 56.556 56.556 57.730 -1.174 RESID 228 (M): H 7.683 7.683 7.582 0.101 RESID 229 (E): N 120.999 120.999 117.915 3.084 RESID 229 (E): HA 4.138 4.138 3.973 0.165 RESID 229 (E): CA 57.153 57.153 57.605 -0.452 RESID 229 (E): H 8.139 8.139 7.412 0.727 RESID 230 (G): N 108.965 108.965 108.807 0.158 RESID 230 (G): CA 45.003 45.003 45.203 -0.200 RESID 230 (G): H 8.123 8.123 7.984 0.139 RESID 231 (S): N 115.944 115.944 117.480 -1.536 RESID 231 (S): HA 4.771 4.771 4.835 -0.064 RESID 231 (S): CA 56.111 56.111 55.655 0.456 RESID 231 (S): H 7.931 7.931 8.478 -0.547 RESID 233 (E): N 119.071 119.071 122.586 -3.515 RESID 233 (E): HA 4.266 4.266 4.288 -0.022 RESID 233 (E): CA 57.838 57.838 57.013 0.825 RESID 233 (E): H 8.385 8.385 8.837 -0.452 RESID 234 (I): N 120.601 120.601 121.324 -0.723 RESID 234 (I): CA 63.303 63.303 64.335 -1.032 RESID 234 (I): H 7.773 7.773 8.016 -0.243 RESID 235 (K): N 120.451 120.451 118.454 1.997 RESID 235 (K): HA 4.209 4.209 4.077 0.132 RESID 235 (K): CA 59.121 59.121 58.521 0.600 RESID 235 (K): H 8.020 8.020 8.348 -0.328 RESID 236 (S): N 113.609 113.609 115.996 -2.387 RESID 236 (S): HA 4.293 4.293 4.249 0.044 RESID 236 (S): CA 60.452 60.452 60.783 -0.331 RESID 236 (S): H 7.962 7.962 7.815 0.147 RESID 237 (K): N 122.074 122.074 120.117 1.957 RESID 237 (K): CA 57.883 57.883 58.547 -0.664 RESID 237 (K): H 7.919 7.919 7.643 0.276 RESID 238 (R): N 118.978 118.978 120.050 -1.072 RESID 238 (R): HA 4.058 4.058 4.095 -0.037 RESID 238 (R): CA 58.860 58.860 59.475 -0.615 RESID 238 (R): H 8.138 8.138 7.990 0.148 RESID 239 (R): N 118.881 118.881 118.724 0.157 RESID 239 (R): HA 4.143 4.143 4.229 -0.086 RESID 239 (R): CA 58.093 58.093 59.393 -1.300 RESID 239 (R): H 7.919 7.919 7.742 0.177 RESID 240 (Q): N 119.222 119.222 118.201 1.021 RESID 240 (Q): CA 57.592 57.592 58.501 -0.909 RESID 240 (Q): H 8.014 8.014 7.713 0.301 RESID 241 (F): N 120.243 120.243 120.207 0.036 RESID 241 (F): HA 4.370 4.370 4.109 0.261 RESID 241 (F): CA 59.810 59.810 61.712 -1.902 RESID 241 (F): H 8.280 8.280 7.533 0.747 RESID 242 (H): N 117.219 117.219 116.548 0.671 RESID 242 (H): CA 57.801 57.801 60.593 -2.792 RESID 242 (H): H 8.457 8.457 7.974 0.483 RESID 243 (Q): N 118.125 118.125 117.292 0.833 RESID 243 (Q): CA 57.882 57.882 58.123 -0.241 RESID 243 (Q): H 8.077 8.077 7.851 0.226 RESID 244 (E): N 119.972 119.972 120.584 -0.612 RESID 244 (E): HA 4.080 4.080 4.014 0.066 RESID 244 (E): CA 57.989 57.989 58.648 -0.659 RESID 244 (E): H 8.195 8.195 7.653 0.542 RESID 245 (I): N 119.490 119.490 118.702 0.788 RESID 245 (I): CA 63.401 63.401 65.074 -1.673 RESID 245 (I): H 8.004 8.004 7.227 0.777 RESID 246 (Q): N 120.075 120.075 118.382 1.693 RESID 246 (Q): HA 4.277 4.277 4.072 0.205 RESID 246 (Q): CA 57.798 57.798 58.153 -0.354 RESID 246 (Q): H 8.045 8.045 7.824 0.221 RESID 247 (S): N 114.107 114.107 114.949 -0.842 RESID 247 (S): HA 4.375 4.375 4.209 0.166 RESID 247 (S): CA 59.540 59.540 60.545 -1.005 RESID 247 (S): H 7.922 7.922 7.638 0.284 RESID 248 (R): N 120.466 120.466 119.128 1.338 RESID 248 (R): CA 56.071 56.071 57.172 -1.101 RESID 248 (R): H 7.757 7.757 7.464 0.293 RESID 249 (N): N 117.681 117.681 121.885 -4.204 RESID 249 (N): HA 4.748 4.748 4.566 0.182 RESID 249 (N): CA 53.204 53.204 53.657 -0.453 RESID 249 (N): H 8.178 8.178 7.775 0.403 RESID 250 (M): N 119.723 119.723 121.183 -1.460 RESID 250 (M): HA 4.262 4.262 4.175 0.087 RESID 250 (M): CA 58.246 58.246 59.769 -1.523 RESID 250 (M): H 8.388 8.388 8.160 0.228 RESID 251 (R): N 117.005 117.005 121.092 -4.087 RESID 251 (R): HA 4.022 4.022 3.959 0.063 RESID 251 (R): CA 58.358 58.358 59.306 -0.948 RESID 251 (R): H 8.207 8.207 8.501 -0.294 RESID 252 (E): N 117.352 117.352 116.401 0.951 RESID 252 (E): CA 57.568 57.568 58.521 -0.953 RESID 252 (E): H 7.701 7.701 8.326 -0.625 RESID 253 (N): N 116.356 116.356 115.965 0.391 RESID 253 (N): HA 4.700 4.700 4.599 0.101 RESID 253 (N): CA 54.255 54.255 55.225 -0.970 RESID 253 (N): H 7.913 7.913 7.664 0.249 RESID 254 (V): N 118.438 118.438 120.421 -1.983 RESID 254 (V): CA 63.314 63.314 62.252 1.062 RESID 254 (V): H 7.710 7.710 7.949 -0.239 RESID 255 (K): N 122.175 122.175 123.784 -1.609 RESID 255 (K): CA 56.720 56.720 55.981 0.739 RESID 255 (K): H 7.894 7.894 8.269 -0.375 RESID 256 (R): N 119.935 119.935 121.237 -1.302 RESID 256 (R): HA 4.318 4.318 4.391 -0.073 RESID 256 (R): CA 56.654 56.654 56.776 -0.122 RESID 256 (R): H 7.944 7.944 8.166 -0.222 RESID 257 (S): N 114.974 114.974 120.092 -5.118 RESID 257 (S): HA 4.432 4.432 4.484 -0.052 RESID 257 (S): CA 58.820 58.820 58.540 0.280 RESID 257 (S): H 8.060 8.060 8.897 -0.837 RESID 258 (S): N 116.707 116.707 117.041 -0.334 RESID 258 (S): HA 4.475 4.475 5.096 -0.621 RESID 258 (S): CA 58.688 58.688 57.788 0.900 RESID 258 (S): H 8.095 8.095 8.141 -0.046 RESID 259 (V): N 120.429 120.429 122.309 -1.880 RESID 259 (V): HA 4.098 4.098 4.239 -0.141 RESID 259 (V): CA 62.802 62.802 62.201 0.601 RESID 259 (V): H 7.843 7.843 8.298 -0.455 RESID 260 (V): N 122.090 122.090 120.199 1.891 RESID 260 (V): CA 62.470 62.470 65.109 -2.639 RESID 260 (V): H 7.891 7.891 7.846 0.045 RESID 261 (V): N 123.189 123.189 116.595 6.594 RESID 261 (V): HA 4.116 4.116 4.196 -0.080 RESID 261 (V): CA 62.061 62.061 62.000 0.061 RESID 261 (V): H 7.990 7.990 7.642 0.348 RESID 262 (A): N 128.015 128.015 129.425 -1.410 RESID 262 (A): HA 4.380 4.380 3.916 0.464 RESID 262 (A): CA 52.178 52.178 53.537 -1.359 RESID 262 (A): H 8.161 8.161 8.247 -0.086 N HA C CA CB H RESID -1 (G): -0.214 ----- ----- 1.380 ----- -0.482 RESID 212 (K): -2.234 0.155 ----- -0.547 ----- -0.327 RESID 213 (E): -2.101 0.130 ----- -1.833 ----- -0.232 RESID 214 (L): 0.498 0.233 ----- -1.407 ----- 0.418 RESID 215 (K): 0.472 ----- ----- -1.689 ----- 0.315 RESID 216 (M): -1.443 ----- ----- -1.740 ----- -0.241 RESID 217 (S): 0.070 0.604 ----- -4.606 ----- -0.302 RESID 218 (K): 1.814 ----- ----- 0.431 ----- 1.024 RESID 219 (D): -3.389 ----- ----- -0.048 ----- 0.354 RESID 220 (E): 0.252 0.149 ----- -0.635 ----- -0.005 RESID 221 (I): 0.496 0.006 ----- 0.470 ----- 0.354 RESID 222 (K): -1.341 0.197 ----- 0.068 ----- -0.346 RESID 223 (R): -0.092 0.348 ----- -0.254 ----- -0.037 RESID 224 (E): -1.424 ----- ----- -0.521 ----- 0.239 RESID 225 (Y): -1.330 0.137 ----- -0.810 ----- -0.313 RESID 226 (K): -0.536 0.044 ----- -1.237 ----- 0.152 RESID 227 (E): -1.879 0.197 ----- -1.858 ----- 0.407 RESID 228 (M): 1.315 ----- ----- -1.174 ----- 0.101 RESID 229 (E): 3.084 0.165 ----- -0.452 ----- 0.727 RESID 230 (G): 0.158 ----- ----- -0.200 ----- 0.139 RESID 231 (S): -1.536 -0.064 ----- 0.456 ----- -0.547 RESID 233 (E): -3.515 -0.022 ----- 0.825 ----- -0.452 RESID 234 (I): -0.723 ----- ----- -1.032 ----- -0.243 RESID 235 (K): 1.997 0.132 ----- 0.600 ----- -0.328 RESID 236 (S): -2.387 0.044 ----- -0.331 ----- 0.147 RESID 237 (K): 1.957 ----- ----- -0.664 ----- 0.276 RESID 238 (R): -1.072 -0.037 ----- -0.615 ----- 0.148 RESID 239 (R): 0.157 -0.086 ----- -1.300 ----- 0.177 RESID 240 (Q): 1.021 ----- ----- -0.909 ----- 0.301 RESID 241 (F): 0.036 0.261 ----- -1.902 ----- 0.747 RESID 242 (H): 0.671 ----- ----- -2.792 ----- 0.483 RESID 243 (Q): 0.833 ----- ----- -0.241 ----- 0.226 RESID 244 (E): -0.612 0.066 ----- -0.659 ----- 0.542 RESID 245 (I): 0.788 ----- ----- -1.673 ----- 0.777 RESID 246 (Q): 1.693 0.205 ----- -0.354 ----- 0.221 RESID 247 (S): -0.842 0.166 ----- -1.005 ----- 0.284 RESID 248 (R): 1.338 ----- ----- -1.101 ----- 0.293 RESID 249 (N): -4.204 0.182 ----- -0.453 ----- 0.403 RESID 250 (M): -1.460 0.087 ----- -1.523 ----- 0.228 RESID 251 (R): -4.087 0.063 ----- -0.948 ----- -0.294 RESID 252 (E): 0.951 ----- ----- -0.953 ----- -0.625 RESID 253 (N): 0.391 0.101 ----- -0.970 ----- 0.249 RESID 254 (V): -1.983 ----- ----- 1.062 ----- -0.239 RESID 255 (K): -1.609 ----- ----- 0.739 ----- -0.375 RESID 256 (R): -1.302 -0.073 ----- -0.122 ----- -0.222 RESID 257 (S): -5.118 -0.052 ----- 0.280 ----- -0.837 RESID 258 (S): -0.334 -0.621 ----- 0.900 ----- -0.046 RESID 259 (V): -1.880 -0.141 ----- 0.601 ----- -0.455 RESID 260 (V): 1.891 ----- ----- -2.639 ----- 0.045 RESID 261 (V): 6.594 -0.080 ----- 0.061 ----- 0.348 RESID 262 (A): -1.410 0.464 ----- -1.359 ----- -0.086 DATA CS_STAT_INFO N RMS: 2.045 ppm Count: 52 Average Difference: 0.366 +/- 2.032 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 37 Average Difference: -0.097 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.274 ppm Count: 52 Average Difference: 0.644 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 52 Average Difference: -0.067 +/- 0.395 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 122.540 -5.317 RESID -2 (L): HA 4.230 4.230 4.507 -0.277 RESID -2 (L): CA 56.876 56.876 54.652 2.224 RESID -2 (L): H 8.057 8.057 8.381 -0.324 RESID -1 (G): N 106.874 106.874 110.662 -3.788 RESID -1 (G): CA 46.612 46.612 45.670 0.942 RESID -1 (G): H 7.984 7.984 8.703 -0.719 RESID 212 (K): N 118.975 118.975 122.630 -3.655 RESID 212 (K): HA 4.108 4.108 4.024 0.084 RESID 212 (K): CA 58.402 58.402 59.084 -0.682 RESID 212 (K): H 7.889 7.889 8.164 -0.275 RESID 213 (E): N 117.397 117.397 117.627 -0.230 RESID 213 (E): HA 4.234 4.234 4.113 0.121 RESID 213 (E): CA 56.825 56.825 57.246 -0.421 RESID 213 (E): H 7.706 7.706 8.177 -0.471 RESID 214 (L): N 121.336 121.336 119.383 1.953 RESID 214 (L): HA 4.242 4.242 4.084 0.158 RESID 214 (L): CA 56.082 56.082 57.941 -1.859 RESID 214 (L): H 7.762 7.762 7.457 0.305 RESID 215 (K): N 119.288 119.288 115.519 3.769 RESID 215 (K): CA 57.321 57.321 58.233 -0.912 RESID 215 (K): H 8.028 8.028 7.471 0.557 RESID 216 (M): N 118.857 118.857 119.837 -0.980 RESID 216 (M): CA 55.769 55.769 54.397 1.372 RESID 216 (M): H 7.704 7.704 7.902 -0.198 RESID 217 (S): N 114.896 114.896 115.314 -0.418 RESID 217 (S): HA 4.712 4.712 4.451 0.261 RESID 217 (S): CA 57.381 57.381 58.007 -0.626 RESID 217 (S): H 7.976 7.976 7.365 0.611 RESID 218 (K): N 122.161 122.161 121.609 0.552 RESID 218 (K): CA 59.747 59.747 59.382 0.365 RESID 218 (K): H 8.340 8.340 8.842 -0.502 RESID 219 (D): N 117.236 117.236 117.760 -0.524 RESID 219 (D): CA 56.885 56.885 56.902 -0.017 RESID 219 (D): H 8.270 8.270 8.438 -0.168 RESID 220 (E): N 120.135 120.135 119.444 0.691 RESID 220 (E): HA 4.221 4.221 4.089 0.132 RESID 220 (E): CA 58.214 58.214 59.130 -0.916 RESID 220 (E): H 7.793 7.793 7.564 0.229 RESID 221 (I): N 120.312 120.312 119.008 1.304 RESID 221 (I): HA 3.818 3.818 3.825 -0.007 RESID 221 (I): CA 64.473 64.473 64.331 0.142 RESID 221 (I): H 7.914 7.914 7.327 0.587 RESID 222 (K): N 119.364 119.364 119.823 -0.459 RESID 222 (K): HA 4.154 4.154 4.070 0.084 RESID 222 (K): CA 59.674 59.674 59.276 0.398 RESID 222 (K): H 8.023 8.023 7.489 0.534 RESID 223 (R): N 118.474 118.474 117.964 0.510 RESID 223 (R): HA 4.411 4.411 4.043 0.368 RESID 223 (R): CA 58.795 58.795 59.390 -0.595 RESID 223 (R): H 7.745 7.745 7.824 -0.079 RESID 224 (E): N 118.550 118.550 119.220 -0.670 RESID 224 (E): CA 58.213 58.213 59.248 -1.035 RESID 224 (E): H 8.204 8.204 7.850 0.354 RESID 225 (Y): N 119.626 119.626 117.817 1.809 RESID 225 (Y): HA 4.252 4.252 4.253 -0.001 RESID 225 (Y): CA 61.040 61.040 60.974 0.066 RESID 225 (Y): H 8.333 8.333 7.562 0.771 RESID 226 (K): N 118.110 118.110 119.687 -1.577 RESID 226 (K): HA 3.958 3.958 3.984 -0.026 RESID 226 (K): CA 57.890 57.890 59.000 -1.110 RESID 226 (K): H 7.976 7.976 7.639 0.337 RESID 227 (E): N 117.719 117.719 119.784 -2.065 RESID 227 (E): HA 4.188 4.188 4.080 0.108 RESID 227 (E): CA 57.241 57.241 59.028 -1.787 RESID 227 (E): H 7.866 7.866 7.757 0.109 RESID 228 (M): N 119.119 119.119 116.776 2.343 RESID 228 (M): CA 56.556 56.556 58.132 -1.576 RESID 228 (M): H 7.683 7.683 7.530 0.153 RESID 229 (E): N 120.999 120.999 117.164 3.835 RESID 229 (E): HA 4.138 4.138 4.198 -0.060 RESID 229 (E): CA 57.153 57.153 57.362 -0.209 RESID 229 (E): H 8.139 8.139 7.757 0.382 RESID 230 (G): N 108.965 108.965 107.722 1.243 RESID 230 (G): CA 45.003 45.003 45.425 -0.422 RESID 230 (G): H 8.123 8.123 8.279 -0.156 RESID 231 (S): N 115.944 115.944 114.312 1.632 RESID 231 (S): HA 4.771 4.771 4.152 0.619 RESID 231 (S): CA 56.111 56.111 57.963 -1.852 RESID 231 (S): H 7.931 7.931 8.336 -0.405 RESID 233 (E): N 119.071 119.071 121.988 -2.917 RESID 233 (E): HA 4.266 4.266 4.240 0.026 RESID 233 (E): CA 57.838 57.838 57.496 0.342 RESID 233 (E): H 8.385 8.385 8.814 -0.429 RESID 234 (I): N 120.601 120.601 121.089 -0.488 RESID 234 (I): CA 63.303 63.303 63.747 -0.444 RESID 234 (I): H 7.773 7.773 8.071 -0.298 RESID 235 (K): N 120.451 120.451 120.068 0.383 RESID 235 (K): HA 4.209 4.209 3.996 0.213 RESID 235 (K): CA 59.121 59.121 59.728 -0.607 RESID 235 (K): H 8.020 8.020 7.658 0.362 RESID 236 (S): N 113.609 113.609 115.052 -1.443 RESID 236 (S): HA 4.293 4.293 4.204 0.089 RESID 236 (S): CA 60.452 60.452 61.913 -1.460 RESID 236 (S): H 7.962 7.962 7.944 0.018 RESID 237 (K): N 122.074 122.074 121.289 0.785 RESID 237 (K): CA 57.883 57.883 59.412 -1.529 RESID 237 (K): H 7.919 7.919 7.470 0.449 RESID 238 (R): N 118.978 118.978 118.098 0.880 RESID 238 (R): HA 4.058 4.058 4.388 -0.330 RESID 238 (R): CA 58.860 58.860 58.786 0.074 RESID 238 (R): H 8.138 8.138 7.593 0.545 RESID 239 (R): N 118.881 118.881 119.536 -0.655 RESID 239 (R): HA 4.143 4.143 4.269 -0.126 RESID 239 (R): CA 58.093 58.093 58.839 -0.746 RESID 239 (R): H 7.919 7.919 7.956 -0.037 RESID 240 (Q): N 119.222 119.222 118.409 0.813 RESID 240 (Q): CA 57.592 57.592 58.739 -1.147 RESID 240 (Q): H 8.014 8.014 7.674 0.340 RESID 241 (F): N 120.243 120.243 117.516 2.727 RESID 241 (F): HA 4.370 4.370 4.166 0.204 RESID 241 (F): CA 59.810 59.810 61.560 -1.750 RESID 241 (F): H 8.280 8.280 7.786 0.494 RESID 242 (H): N 117.219 117.219 117.208 0.011 RESID 242 (H): CA 57.801 57.801 59.906 -2.105 RESID 242 (H): H 8.457 8.457 7.757 0.700 RESID 243 (Q): N 118.125 118.125 118.768 -0.643 RESID 243 (Q): CA 57.882 57.882 58.465 -0.583 RESID 243 (Q): H 8.077 8.077 8.184 -0.107 RESID 244 (E): N 119.972 119.972 118.354 1.618 RESID 244 (E): HA 4.080 4.080 4.105 -0.025 RESID 244 (E): CA 57.989 57.989 58.618 -0.629 RESID 244 (E): H 8.195 8.195 7.716 0.479 RESID 245 (I): N 119.490 119.490 121.020 -1.530 RESID 245 (I): CA 63.401 63.401 64.559 -1.158 RESID 245 (I): H 8.004 8.004 7.519 0.485 RESID 246 (Q): N 120.075 120.075 118.781 1.294 RESID 246 (Q): HA 4.277 4.277 4.027 0.250 RESID 246 (Q): CA 57.798 57.798 58.427 -0.629 RESID 246 (Q): H 8.045 8.045 8.032 0.013 RESID 247 (S): N 114.107 114.107 114.350 -0.243 RESID 247 (S): HA 4.375 4.375 4.256 0.119 RESID 247 (S): CA 59.540 59.540 60.295 -0.755 RESID 247 (S): H 7.922 7.922 7.576 0.346 RESID 248 (R): N 120.466 120.466 118.144 2.322 RESID 248 (R): CA 56.071 56.071 56.749 -0.678 RESID 248 (R): H 7.757 7.757 7.591 0.166 RESID 249 (N): N 117.681 117.681 116.955 0.726 RESID 249 (N): HA 4.748 4.748 4.771 -0.023 RESID 249 (N): CA 53.204 53.204 53.623 -0.419 RESID 249 (N): H 8.178 8.178 7.595 0.583 RESID 250 (M): N 119.723 119.723 125.616 -5.893 RESID 250 (M): HA 4.262 4.262 4.301 -0.039 RESID 250 (M): CA 58.246 58.246 56.775 1.471 RESID 250 (M): H 8.388 8.388 8.866 -0.478 RESID 251 (R): N 117.005 117.005 120.262 -3.257 RESID 251 (R): HA 4.022 4.022 3.997 0.025 RESID 251 (R): CA 58.358 58.358 59.231 -0.873 RESID 251 (R): H 8.207 8.207 7.950 0.257 RESID 252 (E): N 117.352 117.352 119.111 -1.759 RESID 252 (E): CA 57.568 57.568 58.360 -0.792 RESID 252 (E): H 7.701 7.701 7.683 0.018 RESID 253 (N): N 116.356 116.356 116.023 0.333 RESID 253 (N): HA 4.700 4.700 4.559 0.141 RESID 253 (N): CA 54.255 54.255 54.239 0.016 RESID 253 (N): H 7.913 7.913 8.127 -0.214 RESID 254 (V): N 118.438 118.438 119.318 -0.880 RESID 254 (V): CA 63.314 63.314 61.166 2.148 RESID 254 (V): H 7.710 7.710 7.667 0.043 RESID 255 (K): N 122.175 122.175 128.282 -6.107 RESID 255 (K): CA 56.720 56.720 55.843 0.877 RESID 255 (K): H 7.894 7.894 8.513 -0.619 RESID 256 (R): N 119.935 119.935 125.563 -5.628 RESID 256 (R): HA 4.318 4.318 4.607 -0.289 RESID 256 (R): CA 56.654 56.654 56.605 0.049 RESID 256 (R): H 7.944 7.944 8.741 -0.797 RESID 257 (S): N 114.974 114.974 116.630 -1.656 RESID 257 (S): HA 4.432 4.432 4.265 0.167 RESID 257 (S): CA 58.820 58.820 59.482 -0.662 RESID 257 (S): H 8.060 8.060 8.167 -0.107 RESID 258 (S): N 116.707 116.707 117.968 -1.261 RESID 258 (S): HA 4.475 4.475 4.570 -0.095 RESID 258 (S): CA 58.688 58.688 57.921 0.767 RESID 258 (S): H 8.095 8.095 8.088 0.007 RESID 259 (V): N 120.429 120.429 123.189 -2.760 RESID 259 (V): HA 4.098 4.098 4.030 0.068 RESID 259 (V): CA 62.802 62.802 63.705 -0.903 RESID 259 (V): H 7.843 7.843 7.905 -0.062 RESID 260 (V): N 122.090 122.090 117.778 4.312 RESID 260 (V): CA 62.470 62.470 63.666 -1.196 RESID 260 (V): H 7.891 7.891 7.892 -0.001 RESID 261 (V): N 123.189 123.189 116.996 6.193 RESID 261 (V): HA 4.116 4.116 4.096 0.020 RESID 261 (V): CA 62.061 62.061 61.712 0.348 RESID 261 (V): H 7.990 7.990 7.423 0.567 RESID 262 (A): N 128.015 128.015 127.161 0.854 RESID 262 (A): HA 4.380 4.380 4.253 0.127 RESID 262 (A): CA 52.178 52.178 51.919 0.259 RESID 262 (A): H 8.161 8.161 8.134 0.027 N HA C CA CB H RESID -1 (G): -3.788 ----- ----- 0.942 ----- -0.719 RESID 212 (K): -3.655 0.084 ----- -0.682 ----- -0.275 RESID 213 (E): -0.230 0.121 ----- -0.421 ----- -0.471 RESID 214 (L): 1.953 0.158 ----- -1.859 ----- 0.305 RESID 215 (K): 3.769 ----- ----- -0.912 ----- 0.557 RESID 216 (M): -0.980 ----- ----- 1.372 ----- -0.198 RESID 217 (S): -0.418 0.261 ----- -0.626 ----- 0.611 RESID 218 (K): 0.552 ----- ----- 0.365 ----- -0.502 RESID 219 (D): -0.524 ----- ----- -0.017 ----- -0.168 RESID 220 (E): 0.691 0.132 ----- -0.916 ----- 0.229 RESID 221 (I): 1.304 -0.007 ----- 0.142 ----- 0.587 RESID 222 (K): -0.459 0.084 ----- 0.398 ----- 0.534 RESID 223 (R): 0.510 0.368 ----- -0.595 ----- -0.079 RESID 224 (E): -0.670 ----- ----- -1.035 ----- 0.354 RESID 225 (Y): 1.809 -0.001 ----- 0.066 ----- 0.771 RESID 226 (K): -1.577 -0.026 ----- -1.110 ----- 0.337 RESID 227 (E): -2.065 0.108 ----- -1.787 ----- 0.109 RESID 228 (M): 2.343 ----- ----- -1.576 ----- 0.153 RESID 229 (E): 3.835 -0.060 ----- -0.209 ----- 0.382 RESID 230 (G): 1.243 ----- ----- -0.422 ----- -0.156 RESID 231 (S): 1.632 0.619 ----- -1.852 ----- -0.405 RESID 233 (E): -2.917 0.026 ----- 0.342 ----- -0.429 RESID 234 (I): -0.488 ----- ----- -0.444 ----- -0.298 RESID 235 (K): 0.383 0.213 ----- -0.607 ----- 0.362 RESID 236 (S): -1.443 0.089 ----- -1.460 ----- 0.018 RESID 237 (K): 0.785 ----- ----- -1.529 ----- 0.449 RESID 238 (R): 0.880 -0.330 ----- 0.074 ----- 0.545 RESID 239 (R): -0.655 -0.126 ----- -0.746 ----- -0.037 RESID 240 (Q): 0.813 ----- ----- -1.147 ----- 0.340 RESID 241 (F): 2.727 0.204 ----- -1.750 ----- 0.494 RESID 242 (H): 0.011 ----- ----- -2.105 ----- 0.700 RESID 243 (Q): -0.643 ----- ----- -0.583 ----- -0.107 RESID 244 (E): 1.618 -0.025 ----- -0.629 ----- 0.479 RESID 245 (I): -1.530 ----- ----- -1.158 ----- 0.485 RESID 246 (Q): 1.294 0.250 ----- -0.629 ----- 0.013 RESID 247 (S): -0.243 0.119 ----- -0.755 ----- 0.346 RESID 248 (R): 2.322 ----- ----- -0.678 ----- 0.166 RESID 249 (N): 0.726 -0.023 ----- -0.419 ----- 0.583 RESID 250 (M): -5.893 -0.039 ----- 1.471 ----- -0.478 RESID 251 (R): -3.257 0.025 ----- -0.873 ----- 0.257 RESID 252 (E): -1.759 ----- ----- -0.792 ----- 0.018 RESID 253 (N): 0.333 0.141 ----- 0.016 ----- -0.214 RESID 254 (V): -0.880 ----- ----- 2.148 ----- 0.043 RESID 255 (K): -6.107 ----- ----- 0.877 ----- -0.619 RESID 256 (R): -5.628 -0.289 ----- 0.049 ----- -0.797 RESID 257 (S): -1.656 0.167 ----- -0.662 ----- -0.107 RESID 258 (S): -1.261 -0.095 ----- 0.767 ----- 0.007 RESID 259 (V): -2.760 0.068 ----- -0.903 ----- -0.062 RESID 260 (V): 4.312 ----- ----- -1.196 ----- -0.001 RESID 261 (V): 6.193 0.020 ----- 0.348 ----- 0.567 RESID 262 (A): 0.854 0.127 ----- 0.259 ----- 0.027 DATA CS_STAT_INFO N RMS: 2.539 ppm Count: 52 Average Difference: 0.268 +/- 2.549 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 37 Average Difference: -0.088 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 52 Average Difference: 0.408 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 52 Average Difference: -0.084 +/- 0.395 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 122.206 -4.983 RESID -2 (L): HA 4.230 4.230 4.403 -0.173 RESID -2 (L): CA 56.876 56.876 55.588 1.288 RESID -2 (L): H 8.057 8.057 8.306 -0.249 RESID -1 (G): N 106.874 106.874 105.544 1.330 RESID -1 (G): CA 46.612 46.612 45.012 1.600 RESID -1 (G): H 7.984 7.984 8.263 -0.279 RESID 212 (K): N 118.975 118.975 121.579 -2.604 RESID 212 (K): HA 4.108 4.108 4.102 0.006 RESID 212 (K): CA 58.402 58.402 58.390 0.012 RESID 212 (K): H 7.889 7.889 8.201 -0.312 RESID 213 (E): N 117.397 117.397 121.454 -4.057 RESID 213 (E): HA 4.234 4.234 4.153 0.081 RESID 213 (E): CA 56.825 56.825 58.838 -2.013 RESID 213 (E): H 7.706 7.706 7.669 0.037 RESID 214 (L): N 121.336 121.336 119.524 1.812 RESID 214 (L): HA 4.242 4.242 3.959 0.283 RESID 214 (L): CA 56.082 56.082 57.888 -1.806 RESID 214 (L): H 7.762 7.762 7.748 0.014 RESID 215 (K): N 119.288 119.288 117.711 1.577 RESID 215 (K): CA 57.321 57.321 58.732 -1.411 RESID 215 (K): H 8.028 8.028 7.610 0.418 RESID 216 (M): N 118.857 118.857 120.170 -1.313 RESID 216 (M): CA 55.769 55.769 59.079 -3.310 RESID 216 (M): H 7.704 7.704 7.882 -0.178 RESID 217 (S): N 114.896 114.896 115.157 -0.261 RESID 217 (S): HA 4.712 4.712 4.187 0.525 RESID 217 (S): CA 57.381 57.381 61.288 -3.907 RESID 217 (S): H 7.976 7.976 8.178 -0.202 RESID 218 (K): N 122.161 122.161 121.533 0.628 RESID 218 (K): CA 59.747 59.747 59.774 -0.027 RESID 218 (K): H 8.340 8.340 7.795 0.545 RESID 219 (D): N 117.236 117.236 119.507 -2.271 RESID 219 (D): CA 56.885 56.885 57.373 -0.488 RESID 219 (D): H 8.270 8.270 7.861 0.409 RESID 220 (E): N 120.135 120.135 120.481 -0.346 RESID 220 (E): HA 4.221 4.221 4.053 0.168 RESID 220 (E): CA 58.214 58.214 59.291 -1.077 RESID 220 (E): H 7.793 7.793 7.628 0.165 RESID 221 (I): N 120.312 120.312 120.527 -0.215 RESID 221 (I): HA 3.818 3.818 3.710 0.108 RESID 221 (I): CA 64.473 64.473 65.352 -0.879 RESID 221 (I): H 7.914 7.914 8.287 -0.373 RESID 222 (K): N 119.364 119.364 120.327 -0.963 RESID 222 (K): HA 4.154 4.154 4.079 0.075 RESID 222 (K): CA 59.674 59.674 59.892 -0.218 RESID 222 (K): H 8.023 8.023 8.191 -0.168 RESID 223 (R): N 118.474 118.474 118.665 -0.191 RESID 223 (R): HA 4.411 4.411 4.031 0.380 RESID 223 (R): CA 58.795 58.795 59.422 -0.627 RESID 223 (R): H 7.745 7.745 8.203 -0.458 RESID 224 (E): N 118.550 118.550 120.065 -1.515 RESID 224 (E): CA 58.213 58.213 59.908 -1.695 RESID 224 (E): H 8.204 8.204 8.192 0.012 RESID 225 (Y): N 119.626 119.626 117.270 2.356 RESID 225 (Y): HA 4.252 4.252 4.243 0.009 RESID 225 (Y): CA 61.040 61.040 61.314 -0.274 RESID 225 (Y): H 8.333 8.333 7.531 0.802 RESID 226 (K): N 118.110 118.110 119.351 -1.241 RESID 226 (K): HA 3.958 3.958 3.963 -0.005 RESID 226 (K): CA 57.890 57.890 60.156 -2.266 RESID 226 (K): H 7.976 7.976 7.465 0.511 RESID 227 (E): N 117.719 117.719 119.106 -1.387 RESID 227 (E): HA 4.188 4.188 4.051 0.137 RESID 227 (E): CA 57.241 57.241 58.792 -1.551 RESID 227 (E): H 7.866 7.866 8.537 -0.671 RESID 228 (M): N 119.119 119.119 118.982 0.137 RESID 228 (M): CA 56.556 56.556 58.299 -1.743 RESID 228 (M): H 7.683 7.683 7.946 -0.263 RESID 229 (E): N 120.999 120.999 116.844 4.155 RESID 229 (E): HA 4.138 4.138 4.243 -0.105 RESID 229 (E): CA 57.153 57.153 57.210 -0.057 RESID 229 (E): H 8.139 8.139 7.876 0.263 RESID 230 (G): N 108.965 108.965 107.180 1.785 RESID 230 (G): CA 45.003 45.003 46.213 -1.210 RESID 230 (G): H 8.123 8.123 8.340 -0.217 RESID 231 (S): N 115.944 115.944 114.694 1.250 RESID 231 (S): HA 4.771 4.771 4.476 0.295 RESID 231 (S): CA 56.111 56.111 58.894 -2.783 RESID 231 (S): H 7.931 7.931 8.344 -0.413 RESID 233 (E): N 119.071 119.071 123.685 -4.614 RESID 233 (E): HA 4.266 4.266 4.250 0.016 RESID 233 (E): CA 57.838 57.838 58.631 -0.793 RESID 233 (E): H 8.385 8.385 8.848 -0.463 RESID 234 (I): N 120.601 120.601 116.431 4.170 RESID 234 (I): CA 63.303 63.303 62.186 1.117 RESID 234 (I): H 7.773 7.773 8.175 -0.402 RESID 235 (K): N 120.451 120.451 121.041 -0.590 RESID 235 (K): HA 4.209 4.209 4.124 0.085 RESID 235 (K): CA 59.121 59.121 59.089 0.032 RESID 235 (K): H 8.020 8.020 8.438 -0.418 RESID 236 (S): N 113.609 113.609 115.020 -1.411 RESID 236 (S): HA 4.293 4.293 4.217 0.076 RESID 236 (S): CA 60.452 60.452 61.294 -0.842 RESID 236 (S): H 7.962 7.962 8.234 -0.272 RESID 237 (K): N 122.074 122.074 122.171 -0.097 RESID 237 (K): CA 57.883 57.883 59.064 -1.181 RESID 237 (K): H 7.919 7.919 7.639 0.280 RESID 238 (R): N 118.978 118.978 118.628 0.350 RESID 238 (R): HA 4.058 4.058 4.230 -0.172 RESID 238 (R): CA 58.860 58.860 59.069 -0.209 RESID 238 (R): H 8.138 8.138 7.844 0.294 RESID 239 (R): N 118.881 118.881 118.539 0.342 RESID 239 (R): HA 4.143 4.143 4.306 -0.163 RESID 239 (R): CA 58.093 58.093 58.675 -0.582 RESID 239 (R): H 7.919 7.919 7.699 0.220 RESID 240 (Q): N 119.222 119.222 117.692 1.530 RESID 240 (Q): CA 57.592 57.592 58.619 -1.027 RESID 240 (Q): H 8.014 8.014 7.669 0.345 RESID 241 (F): N 120.243 120.243 116.934 3.309 RESID 241 (F): HA 4.370 4.370 4.146 0.224 RESID 241 (F): CA 59.810 59.810 61.636 -1.826 RESID 241 (F): H 8.280 8.280 7.603 0.677 RESID 242 (H): N 117.219 117.219 117.816 -0.597 RESID 242 (H): CA 57.801 57.801 59.199 -1.398 RESID 242 (H): H 8.457 8.457 7.340 1.117 RESID 243 (Q): N 118.125 118.125 117.989 0.136 RESID 243 (Q): CA 57.882 57.882 58.795 -0.913 RESID 243 (Q): H 8.077 8.077 8.415 -0.338 RESID 244 (E): N 119.972 119.972 119.490 0.482 RESID 244 (E): HA 4.080 4.080 4.057 0.023 RESID 244 (E): CA 57.989 57.989 59.114 -1.125 RESID 244 (E): H 8.195 8.195 7.557 0.638 RESID 245 (I): N 119.490 119.490 118.304 1.186 RESID 245 (I): CA 63.401 63.401 64.734 -1.333 RESID 245 (I): H 8.004 8.004 7.356 0.648 RESID 246 (Q): N 120.075 120.075 119.726 0.349 RESID 246 (Q): HA 4.277 4.277 4.086 0.191 RESID 246 (Q): CA 57.798 57.798 58.213 -0.415 RESID 246 (Q): H 8.045 8.045 7.919 0.126 RESID 247 (S): N 114.107 114.107 115.005 -0.898 RESID 247 (S): HA 4.375 4.375 4.325 0.050 RESID 247 (S): CA 59.540 59.540 60.393 -0.853 RESID 247 (S): H 7.922 7.922 7.712 0.210 RESID 248 (R): N 120.466 120.466 120.465 0.001 RESID 248 (R): CA 56.071 56.071 55.973 0.098 RESID 248 (R): H 7.757 7.757 7.456 0.301 RESID 249 (N): N 117.681 117.681 118.244 -0.563 RESID 249 (N): HA 4.748 4.748 4.647 0.101 RESID 249 (N): CA 53.204 53.204 53.224 -0.020 RESID 249 (N): H 8.178 8.178 7.447 0.731 RESID 250 (M): N 119.723 119.723 119.496 0.227 RESID 250 (M): HA 4.262 4.262 4.334 -0.072 RESID 250 (M): CA 58.246 58.246 58.333 -0.087 RESID 250 (M): H 8.388 8.388 8.481 -0.093 RESID 251 (R): N 117.005 117.005 120.947 -3.942 RESID 251 (R): HA 4.022 4.022 4.090 -0.068 RESID 251 (R): CA 58.358 58.358 59.084 -0.726 RESID 251 (R): H 8.207 8.207 8.213 -0.006 RESID 252 (E): N 117.352 117.352 116.930 0.422 RESID 252 (E): CA 57.568 57.568 58.443 -0.875 RESID 252 (E): H 7.701 7.701 8.713 -1.012 RESID 253 (N): N 116.356 116.356 115.837 0.519 RESID 253 (N): HA 4.700 4.700 4.660 0.040 RESID 253 (N): CA 54.255 54.255 53.073 1.182 RESID 253 (N): H 7.913 7.913 7.455 0.458 RESID 254 (V): N 118.438 118.438 121.300 -2.862 RESID 254 (V): CA 63.314 63.314 63.656 -0.342 RESID 254 (V): H 7.710 7.710 7.386 0.324 RESID 255 (K): N 122.175 122.175 124.291 -2.116 RESID 255 (K): CA 56.720 56.720 58.431 -1.711 RESID 255 (K): H 7.894 7.894 8.389 -0.495 RESID 256 (R): N 119.935 119.935 121.652 -1.717 RESID 256 (R): HA 4.318 4.318 4.180 0.138 RESID 256 (R): CA 56.654 56.654 57.279 -0.625 RESID 256 (R): H 7.944 7.944 8.058 -0.114 RESID 257 (S): N 114.974 114.974 117.983 -3.009 RESID 257 (S): HA 4.432 4.432 4.477 -0.045 RESID 257 (S): CA 58.820 58.820 58.209 0.611 RESID 257 (S): H 8.060 8.060 8.722 -0.661 RESID 258 (S): N 116.707 116.707 118.586 -1.879 RESID 258 (S): HA 4.475 4.475 4.492 -0.017 RESID 258 (S): CA 58.688 58.688 58.797 -0.109 RESID 258 (S): H 8.095 8.095 8.259 -0.164 RESID 259 (V): N 120.429 120.429 121.697 -1.268 RESID 259 (V): HA 4.098 4.098 4.449 -0.351 RESID 259 (V): CA 62.802 62.802 61.830 0.973 RESID 259 (V): H 7.843 7.843 7.850 -0.007 RESID 260 (V): N 122.090 122.090 116.411 5.679 RESID 260 (V): CA 62.470 62.470 64.466 -1.996 RESID 260 (V): H 7.891 7.891 8.199 -0.308 RESID 261 (V): N 123.189 123.189 120.273 2.916 RESID 261 (V): HA 4.116 4.116 3.844 0.272 RESID 261 (V): CA 62.061 62.061 64.158 -2.097 RESID 261 (V): H 7.990 7.990 7.847 0.143 RESID 262 (A): N 128.015 128.015 122.042 5.973 RESID 262 (A): HA 4.380 4.380 4.054 0.326 RESID 262 (A): CA 52.178 52.178 53.642 -1.464 RESID 262 (A): H 8.161 8.161 7.725 0.436 N HA C CA CB H RESID -1 (G): 1.330 ----- ----- 1.600 ----- -0.279 RESID 212 (K): -2.604 0.006 ----- 0.012 ----- -0.312 RESID 213 (E): -4.057 0.081 ----- -2.013 ----- 0.037 RESID 214 (L): 1.812 0.283 ----- -1.806 ----- 0.014 RESID 215 (K): 1.577 ----- ----- -1.411 ----- 0.418 RESID 216 (M): -1.313 ----- ----- -3.310 ----- -0.178 RESID 217 (S): -0.261 0.525 ----- -3.907 ----- -0.202 RESID 218 (K): 0.628 ----- ----- -0.027 ----- 0.545 RESID 219 (D): -2.271 ----- ----- -0.488 ----- 0.409 RESID 220 (E): -0.346 0.168 ----- -1.077 ----- 0.165 RESID 221 (I): -0.215 0.108 ----- -0.879 ----- -0.373 RESID 222 (K): -0.963 0.075 ----- -0.218 ----- -0.168 RESID 223 (R): -0.191 0.380 ----- -0.627 ----- -0.458 RESID 224 (E): -1.515 ----- ----- -1.695 ----- 0.012 RESID 225 (Y): 2.356 0.009 ----- -0.274 ----- 0.802 RESID 226 (K): -1.241 -0.005 ----- -2.266 ----- 0.511 RESID 227 (E): -1.387 0.137 ----- -1.551 ----- -0.671 RESID 228 (M): 0.137 ----- ----- -1.743 ----- -0.263 RESID 229 (E): 4.155 -0.105 ----- -0.057 ----- 0.263 RESID 230 (G): 1.785 ----- ----- -1.210 ----- -0.217 RESID 231 (S): 1.250 0.295 ----- -2.783 ----- -0.413 RESID 233 (E): -4.614 0.016 ----- -0.793 ----- -0.463 RESID 234 (I): 4.170 ----- ----- 1.117 ----- -0.402 RESID 235 (K): -0.590 0.085 ----- 0.032 ----- -0.418 RESID 236 (S): -1.411 0.076 ----- -0.842 ----- -0.272 RESID 237 (K): -0.097 ----- ----- -1.181 ----- 0.280 RESID 238 (R): 0.350 -0.172 ----- -0.209 ----- 0.294 RESID 239 (R): 0.342 -0.163 ----- -0.582 ----- 0.220 RESID 240 (Q): 1.530 ----- ----- -1.027 ----- 0.345 RESID 241 (F): 3.309 0.224 ----- -1.826 ----- 0.677 RESID 242 (H): -0.597 ----- ----- -1.398 ----- 1.117 RESID 243 (Q): 0.136 ----- ----- -0.913 ----- -0.338 RESID 244 (E): 0.482 0.023 ----- -1.125 ----- 0.638 RESID 245 (I): 1.186 ----- ----- -1.333 ----- 0.648 RESID 246 (Q): 0.349 0.191 ----- -0.415 ----- 0.126 RESID 247 (S): -0.898 0.050 ----- -0.853 ----- 0.210 RESID 248 (R): 0.001 ----- ----- 0.098 ----- 0.301 RESID 249 (N): -0.563 0.101 ----- -0.020 ----- 0.731 RESID 250 (M): 0.227 -0.072 ----- -0.087 ----- -0.093 RESID 251 (R): -3.942 -0.068 ----- -0.726 ----- -0.006 RESID 252 (E): 0.422 ----- ----- -0.875 ----- -1.012 RESID 253 (N): 0.519 0.040 ----- 1.182 ----- 0.458 RESID 254 (V): -2.862 ----- ----- -0.342 ----- 0.324 RESID 255 (K): -2.116 ----- ----- -1.711 ----- -0.495 RESID 256 (R): -1.717 0.138 ----- -0.625 ----- -0.114 RESID 257 (S): -3.009 -0.045 ----- 0.611 ----- -0.661 RESID 258 (S): -1.879 -0.017 ----- -0.109 ----- -0.164 RESID 259 (V): -1.268 -0.351 ----- 0.973 ----- -0.007 RESID 260 (V): 5.679 ----- ----- -1.996 ----- -0.308 RESID 261 (V): 2.916 0.272 ----- -2.097 ----- 0.143 RESID 262 (A): 5.973 0.326 ----- -1.464 ----- 0.436 DATA CS_STAT_INFO N RMS: 2.310 ppm Count: 52 Average Difference: 0.082 +/- 2.331 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 37 Average Difference: -0.086 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 52 Average Difference: 0.827 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 52 Average Difference: -0.030 +/- 0.436 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 121.760 -4.537 RESID -2 (L): HA 4.230 4.230 4.481 -0.251 RESID -2 (L): CA 56.876 56.876 56.575 0.301 RESID -2 (L): H 8.057 8.057 8.601 -0.544 RESID -1 (G): N 106.874 106.874 107.444 -0.570 RESID -1 (G): CA 46.612 46.612 45.420 1.192 RESID -1 (G): H 7.984 7.984 8.551 -0.567 RESID 212 (K): N 118.975 118.975 122.352 -3.377 RESID 212 (K): HA 4.108 4.108 4.060 0.048 RESID 212 (K): CA 58.402 58.402 58.752 -0.350 RESID 212 (K): H 7.889 7.889 8.227 -0.338 RESID 213 (E): N 117.397 117.397 117.779 -0.382 RESID 213 (E): HA 4.234 4.234 4.090 0.144 RESID 213 (E): CA 56.825 56.825 58.522 -1.697 RESID 213 (E): H 7.706 7.706 7.693 0.013 RESID 214 (L): N 121.336 121.336 119.553 1.783 RESID 214 (L): HA 4.242 4.242 4.086 0.156 RESID 214 (L): CA 56.082 56.082 57.076 -0.994 RESID 214 (L): H 7.762 7.762 7.396 0.366 RESID 215 (K): N 119.288 119.288 119.105 0.183 RESID 215 (K): CA 57.321 57.321 58.936 -1.615 RESID 215 (K): H 8.028 8.028 7.727 0.301 RESID 216 (M): N 118.857 118.857 119.723 -0.866 RESID 216 (M): CA 55.769 55.769 54.966 0.803 RESID 216 (M): H 7.704 7.704 7.634 0.070 RESID 217 (S): N 114.896 114.896 116.280 -1.384 RESID 217 (S): HA 4.712 4.712 4.250 0.462 RESID 217 (S): CA 57.381 57.381 58.977 -1.596 RESID 217 (S): H 7.976 7.976 8.045 -0.069 RESID 218 (K): N 122.161 122.161 127.038 -4.877 RESID 218 (K): CA 59.747 59.747 59.413 0.335 RESID 218 (K): H 8.340 8.340 8.762 -0.422 RESID 219 (D): N 117.236 117.236 119.325 -2.089 RESID 219 (D): CA 56.885 56.885 56.996 -0.111 RESID 219 (D): H 8.270 8.270 7.672 0.598 RESID 220 (E): N 120.135 120.135 119.969 0.166 RESID 220 (E): HA 4.221 4.221 4.145 0.076 RESID 220 (E): CA 58.214 58.214 59.053 -0.839 RESID 220 (E): H 7.793 7.793 8.193 -0.400 RESID 221 (I): N 120.312 120.312 119.907 0.405 RESID 221 (I): HA 3.818 3.818 3.727 0.091 RESID 221 (I): CA 64.473 64.473 64.005 0.467 RESID 221 (I): H 7.914 7.914 7.831 0.083 RESID 222 (K): N 119.364 119.364 120.071 -0.707 RESID 222 (K): HA 4.154 4.154 3.906 0.248 RESID 222 (K): CA 59.674 59.674 60.048 -0.374 RESID 222 (K): H 8.023 8.023 7.886 0.137 RESID 223 (R): N 118.474 118.474 118.170 0.304 RESID 223 (R): HA 4.411 4.411 4.177 0.234 RESID 223 (R): CA 58.795 58.795 58.761 0.034 RESID 223 (R): H 7.745 7.745 7.781 -0.036 RESID 224 (E): N 118.550 118.550 119.798 -1.248 RESID 224 (E): CA 58.213 58.213 58.706 -0.492 RESID 224 (E): H 8.204 8.204 7.930 0.274 RESID 225 (Y): N 119.626 119.626 120.975 -1.349 RESID 225 (Y): HA 4.252 4.252 4.131 0.121 RESID 225 (Y): CA 61.040 61.040 61.340 -0.300 RESID 225 (Y): H 8.333 8.333 7.940 0.393 RESID 226 (K): N 118.110 118.110 118.791 -0.681 RESID 226 (K): HA 3.958 3.958 3.911 0.047 RESID 226 (K): CA 57.890 57.890 59.382 -1.492 RESID 226 (K): H 7.976 7.976 7.783 0.193 RESID 227 (E): N 117.719 117.719 119.093 -1.374 RESID 227 (E): HA 4.188 4.188 4.065 0.123 RESID 227 (E): CA 57.241 57.241 59.123 -1.882 RESID 227 (E): H 7.866 7.866 7.667 0.199 RESID 228 (M): N 119.119 119.119 116.198 2.921 RESID 228 (M): CA 56.556 56.556 57.485 -0.929 RESID 228 (M): H 7.683 7.683 7.312 0.371 RESID 229 (E): N 120.999 120.999 117.532 3.467 RESID 229 (E): HA 4.138 4.138 4.101 0.037 RESID 229 (E): CA 57.153 57.153 57.966 -0.813 RESID 229 (E): H 8.139 8.139 7.465 0.674 RESID 230 (G): N 108.965 108.965 106.790 2.175 RESID 230 (G): CA 45.003 45.003 45.167 -0.164 RESID 230 (G): H 8.123 8.123 7.487 0.636 RESID 231 (S): N 115.944 115.944 115.122 0.822 RESID 231 (S): HA 4.771 4.771 4.217 0.554 RESID 231 (S): CA 56.111 56.111 57.572 -1.461 RESID 231 (S): H 7.931 7.931 7.605 0.326 RESID 233 (E): N 119.071 119.071 120.267 -1.196 RESID 233 (E): HA 4.266 4.266 4.045 0.221 RESID 233 (E): CA 57.838 57.838 59.349 -1.511 RESID 233 (E): H 8.385 8.385 8.812 -0.427 RESID 234 (I): N 120.601 120.601 118.929 1.672 RESID 234 (I): CA 63.303 63.303 65.067 -1.764 RESID 234 (I): H 7.773 7.773 7.929 -0.156 RESID 235 (K): N 120.451 120.451 119.810 0.641 RESID 235 (K): HA 4.209 4.209 4.031 0.178 RESID 235 (K): CA 59.121 59.121 59.050 0.071 RESID 235 (K): H 8.020 8.020 7.686 0.334 RESID 236 (S): N 113.609 113.609 114.776 -1.167 RESID 236 (S): HA 4.293 4.293 4.165 0.128 RESID 236 (S): CA 60.452 60.452 61.475 -1.023 RESID 236 (S): H 7.962 7.962 7.767 0.195 RESID 237 (K): N 122.074 122.074 122.780 -0.706 RESID 237 (K): CA 57.883 57.883 58.640 -0.757 RESID 237 (K): H 7.919 7.919 7.600 0.319 RESID 238 (R): N 118.978 118.978 118.295 0.683 RESID 238 (R): HA 4.058 4.058 4.398 -0.340 RESID 238 (R): CA 58.860 58.860 58.208 0.652 RESID 238 (R): H 8.138 8.138 7.712 0.426 RESID 239 (R): N 118.881 118.881 120.991 -2.110 RESID 239 (R): HA 4.143 4.143 4.010 0.133 RESID 239 (R): CA 58.093 58.093 59.586 -1.493 RESID 239 (R): H 7.919 7.919 7.812 0.107 RESID 240 (Q): N 119.222 119.222 117.198 2.024 RESID 240 (Q): CA 57.592 57.592 58.549 -0.957 RESID 240 (Q): H 8.014 8.014 7.604 0.410 RESID 241 (F): N 120.243 120.243 119.092 1.151 RESID 241 (F): HA 4.370 4.370 4.296 0.074 RESID 241 (F): CA 59.810 59.810 61.038 -1.228 RESID 241 (F): H 8.280 8.280 7.622 0.658 RESID 242 (H): N 117.219 117.219 118.534 -1.315 RESID 242 (H): CA 57.801 57.801 59.429 -1.628 RESID 242 (H): H 8.457 8.457 8.299 0.158 RESID 243 (Q): N 118.125 118.125 119.428 -1.303 RESID 243 (Q): CA 57.882 57.882 59.237 -1.355 RESID 243 (Q): H 8.077 8.077 7.766 0.311 RESID 244 (E): N 119.972 119.972 119.980 -0.008 RESID 244 (E): HA 4.080 4.080 4.052 0.028 RESID 244 (E): CA 57.989 57.989 59.199 -1.210 RESID 244 (E): H 8.195 8.195 7.771 0.424 RESID 245 (I): N 119.490 119.490 119.610 -0.120 RESID 245 (I): CA 63.401 63.401 63.340 0.062 RESID 245 (I): H 8.004 8.004 7.230 0.774 RESID 246 (Q): N 120.075 120.075 117.425 2.650 RESID 246 (Q): HA 4.277 4.277 3.964 0.313 RESID 246 (Q): CA 57.798 57.798 58.574 -0.776 RESID 246 (Q): H 8.045 8.045 7.585 0.460 RESID 247 (S): N 114.107 114.107 116.289 -2.182 RESID 247 (S): HA 4.375 4.375 4.249 0.126 RESID 247 (S): CA 59.540 59.540 60.932 -1.392 RESID 247 (S): H 7.922 7.922 7.800 0.122 RESID 248 (R): N 120.466 120.466 118.689 1.777 RESID 248 (R): CA 56.071 56.071 55.715 0.356 RESID 248 (R): H 7.757 7.757 7.726 0.031 RESID 249 (N): N 117.681 117.681 120.109 -2.428 RESID 249 (N): HA 4.748 4.748 4.585 0.163 RESID 249 (N): CA 53.204 53.204 53.675 -0.471 RESID 249 (N): H 8.178 8.178 7.574 0.604 RESID 250 (M): N 119.723 119.723 124.707 -4.984 RESID 250 (M): HA 4.262 4.262 4.185 0.077 RESID 250 (M): CA 58.246 58.246 59.370 -1.123 RESID 250 (M): H 8.388 8.388 7.897 0.491 RESID 251 (R): N 117.005 117.005 118.374 -1.369 RESID 251 (R): HA 4.022 4.022 3.935 0.087 RESID 251 (R): CA 58.358 58.358 58.655 -0.297 RESID 251 (R): H 8.207 8.207 8.416 -0.209 RESID 252 (E): N 117.352 117.352 117.561 -0.209 RESID 252 (E): CA 57.568 57.568 58.504 -0.936 RESID 252 (E): H 7.701 7.701 7.886 -0.185 RESID 253 (N): N 116.356 116.356 117.674 -1.318 RESID 253 (N): HA 4.700 4.700 4.568 0.132 RESID 253 (N): CA 54.255 54.255 55.108 -0.853 RESID 253 (N): H 7.913 7.913 8.033 -0.120 RESID 254 (V): N 118.438 118.438 120.957 -2.519 RESID 254 (V): CA 63.314 63.314 62.035 1.279 RESID 254 (V): H 7.710 7.710 7.615 0.095 RESID 255 (K): N 122.175 122.175 126.823 -4.648 RESID 255 (K): CA 56.720 56.720 58.331 -1.611 RESID 255 (K): H 7.894 7.894 7.948 -0.054 RESID 256 (R): N 119.935 119.935 118.295 1.640 RESID 256 (R): HA 4.318 4.318 4.140 0.178 RESID 256 (R): CA 56.654 56.654 57.707 -1.053 RESID 256 (R): H 7.944 7.944 8.331 -0.387 RESID 257 (S): N 114.974 114.974 115.777 -0.803 RESID 257 (S): HA 4.432 4.432 4.248 0.184 RESID 257 (S): CA 58.820 58.820 60.798 -1.978 RESID 257 (S): H 8.060 8.060 7.846 0.214 RESID 258 (S): N 116.707 116.707 114.452 2.255 RESID 258 (S): HA 4.475 4.475 4.524 -0.049 RESID 258 (S): CA 58.688 58.688 58.190 0.498 RESID 258 (S): H 8.095 8.095 8.383 -0.288 RESID 259 (V): N 120.429 120.429 119.106 1.323 RESID 259 (V): HA 4.098 4.098 4.297 -0.199 RESID 259 (V): CA 62.802 62.802 61.187 1.615 RESID 259 (V): H 7.843 7.843 7.508 0.335 RESID 260 (V): N 122.090 122.090 123.265 -1.175 RESID 260 (V): CA 62.470 62.470 62.922 -0.452 RESID 260 (V): H 7.891 7.891 8.194 -0.303 RESID 261 (V): N 123.189 123.189 125.750 -2.561 RESID 261 (V): HA 4.116 4.116 4.299 -0.183 RESID 261 (V): CA 62.061 62.061 61.682 0.379 RESID 261 (V): H 7.990 7.990 7.772 0.218 RESID 262 (A): N 128.015 128.015 127.774 0.241 RESID 262 (A): HA 4.380 4.380 4.216 0.164 RESID 262 (A): CA 52.178 52.178 51.790 0.388 RESID 262 (A): H 8.161 8.161 8.146 0.015 N HA C CA CB H RESID -1 (G): -0.570 ----- ----- 1.192 ----- -0.567 RESID 212 (K): -3.377 0.048 ----- -0.350 ----- -0.338 RESID 213 (E): -0.382 0.144 ----- -1.697 ----- 0.013 RESID 214 (L): 1.783 0.156 ----- -0.994 ----- 0.366 RESID 215 (K): 0.183 ----- ----- -1.615 ----- 0.301 RESID 216 (M): -0.866 ----- ----- 0.803 ----- 0.070 RESID 217 (S): -1.384 0.462 ----- -1.596 ----- -0.069 RESID 218 (K): -4.877 ----- ----- 0.335 ----- -0.422 RESID 219 (D): -2.089 ----- ----- -0.111 ----- 0.598 RESID 220 (E): 0.166 0.076 ----- -0.839 ----- -0.400 RESID 221 (I): 0.405 0.091 ----- 0.467 ----- 0.083 RESID 222 (K): -0.707 0.248 ----- -0.374 ----- 0.137 RESID 223 (R): 0.304 0.234 ----- 0.034 ----- -0.036 RESID 224 (E): -1.248 ----- ----- -0.492 ----- 0.274 RESID 225 (Y): -1.349 0.121 ----- -0.300 ----- 0.393 RESID 226 (K): -0.681 0.047 ----- -1.492 ----- 0.193 RESID 227 (E): -1.374 0.123 ----- -1.882 ----- 0.199 RESID 228 (M): 2.921 ----- ----- -0.929 ----- 0.371 RESID 229 (E): 3.467 0.037 ----- -0.813 ----- 0.674 RESID 230 (G): 2.175 ----- ----- -0.164 ----- 0.636 RESID 231 (S): 0.822 0.554 ----- -1.461 ----- 0.326 RESID 233 (E): -1.196 0.221 ----- -1.511 ----- -0.427 RESID 234 (I): 1.672 ----- ----- -1.764 ----- -0.156 RESID 235 (K): 0.641 0.178 ----- 0.071 ----- 0.334 RESID 236 (S): -1.167 0.128 ----- -1.023 ----- 0.195 RESID 237 (K): -0.706 ----- ----- -0.757 ----- 0.319 RESID 238 (R): 0.683 -0.340 ----- 0.652 ----- 0.426 RESID 239 (R): -2.110 0.133 ----- -1.493 ----- 0.107 RESID 240 (Q): 2.024 ----- ----- -0.957 ----- 0.410 RESID 241 (F): 1.151 0.074 ----- -1.228 ----- 0.658 RESID 242 (H): -1.315 ----- ----- -1.628 ----- 0.158 RESID 243 (Q): -1.303 ----- ----- -1.355 ----- 0.311 RESID 244 (E): -0.008 0.028 ----- -1.210 ----- 0.424 RESID 245 (I): -0.120 ----- ----- 0.062 ----- 0.774 RESID 246 (Q): 2.650 0.313 ----- -0.776 ----- 0.460 RESID 247 (S): -2.182 0.126 ----- -1.392 ----- 0.122 RESID 248 (R): 1.777 ----- ----- 0.356 ----- 0.031 RESID 249 (N): -2.428 0.163 ----- -0.471 ----- 0.604 RESID 250 (M): -4.984 0.077 ----- -1.123 ----- 0.491 RESID 251 (R): -1.369 0.087 ----- -0.297 ----- -0.209 RESID 252 (E): -0.209 ----- ----- -0.936 ----- -0.185 RESID 253 (N): -1.318 0.132 ----- -0.853 ----- -0.120 RESID 254 (V): -2.519 ----- ----- 1.279 ----- 0.095 RESID 255 (K): -4.648 ----- ----- -1.611 ----- -0.054 RESID 256 (R): 1.640 0.178 ----- -1.053 ----- -0.387 RESID 257 (S): -0.803 0.184 ----- -1.978 ----- 0.214 RESID 258 (S): 2.255 -0.049 ----- 0.498 ----- -0.288 RESID 259 (V): 1.323 -0.199 ----- 1.615 ----- 0.335 RESID 260 (V): -1.175 ----- ----- -0.452 ----- -0.303 RESID 261 (V): -2.561 -0.183 ----- 0.379 ----- 0.218 RESID 262 (A): 0.241 0.164 ----- 0.388 ----- 0.015 DATA CS_STAT_INFO N RMS: 2.032 ppm Count: 52 Average Difference: 0.525 +/- 1.982 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 37 Average Difference: -0.115 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 52 Average Difference: 0.587 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 52 Average Difference: -0.131 +/- 0.338 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 119.414 -2.191 RESID -2 (L): HA 4.230 4.230 4.439 -0.209 RESID -2 (L): CA 56.876 56.876 55.029 1.847 RESID -2 (L): H 8.057 8.057 7.981 0.076 RESID -1 (G): N 106.874 106.874 107.784 -0.910 RESID -1 (G): CA 46.612 46.612 46.383 0.229 RESID -1 (G): H 7.984 7.984 7.755 0.229 RESID 212 (K): N 118.975 118.975 122.136 -3.161 RESID 212 (K): HA 4.108 4.108 3.995 0.113 RESID 212 (K): CA 58.402 58.402 59.809 -1.407 RESID 212 (K): H 7.889 7.889 7.864 0.025 RESID 213 (E): N 117.397 117.397 119.187 -1.790 RESID 213 (E): HA 4.234 4.234 4.004 0.230 RESID 213 (E): CA 56.825 56.825 59.016 -2.191 RESID 213 (E): H 7.706 7.706 7.686 0.020 RESID 214 (L): N 121.336 121.336 118.326 3.010 RESID 214 (L): HA 4.242 4.242 4.025 0.217 RESID 214 (L): CA 56.082 56.082 56.927 -0.845 RESID 214 (L): H 7.762 7.762 7.537 0.225 RESID 215 (K): N 119.288 119.288 119.722 -0.434 RESID 215 (K): CA 57.321 57.321 58.681 -1.360 RESID 215 (K): H 8.028 8.028 7.437 0.591 RESID 216 (M): N 118.857 118.857 118.942 -0.085 RESID 216 (M): CA 55.769 55.769 53.793 1.976 RESID 216 (M): H 7.704 7.704 7.630 0.074 RESID 217 (S): N 114.896 114.896 116.793 -1.897 RESID 217 (S): HA 4.712 4.712 4.380 0.332 RESID 217 (S): CA 57.381 57.381 59.104 -1.723 RESID 217 (S): H 7.976 7.976 7.837 0.139 RESID 218 (K): N 122.161 122.161 123.294 -1.133 RESID 218 (K): CA 59.747 59.747 58.727 1.020 RESID 218 (K): H 8.340 8.340 8.709 -0.369 RESID 219 (D): N 117.236 117.236 120.628 -3.392 RESID 219 (D): CA 56.885 56.885 56.648 0.236 RESID 219 (D): H 8.270 8.270 7.893 0.377 RESID 220 (E): N 120.135 120.135 119.692 0.443 RESID 220 (E): HA 4.221 4.221 4.089 0.132 RESID 220 (E): CA 58.214 58.214 58.648 -0.434 RESID 220 (E): H 7.793 7.793 7.633 0.160 RESID 221 (I): N 120.312 120.312 120.609 -0.297 RESID 221 (I): HA 3.818 3.818 3.775 0.043 RESID 221 (I): CA 64.473 64.473 63.713 0.760 RESID 221 (I): H 7.914 7.914 7.487 0.427 RESID 222 (K): N 119.364 119.364 118.968 0.396 RESID 222 (K): HA 4.154 4.154 3.989 0.165 RESID 222 (K): CA 59.674 59.674 59.900 -0.226 RESID 222 (K): H 8.023 8.023 7.996 0.027 RESID 223 (R): N 118.474 118.474 118.632 -0.158 RESID 223 (R): HA 4.411 4.411 4.099 0.312 RESID 223 (R): CA 58.795 58.795 58.713 0.082 RESID 223 (R): H 7.745 7.745 7.771 -0.026 RESID 224 (E): N 118.550 118.550 119.996 -1.446 RESID 224 (E): CA 58.213 58.213 59.265 -1.052 RESID 224 (E): H 8.204 8.204 7.651 0.553 RESID 225 (Y): N 119.626 119.626 120.955 -1.329 RESID 225 (Y): HA 4.252 4.252 4.225 0.027 RESID 225 (Y): CA 61.040 61.040 60.937 0.103 RESID 225 (Y): H 8.333 8.333 7.884 0.449 RESID 226 (K): N 118.110 118.110 118.771 -0.661 RESID 226 (K): HA 3.958 3.958 3.782 0.176 RESID 226 (K): CA 57.890 57.890 59.291 -1.401 RESID 226 (K): H 7.976 7.976 7.778 0.198 RESID 227 (E): N 117.719 117.719 119.523 -1.804 RESID 227 (E): HA 4.188 4.188 4.035 0.153 RESID 227 (E): CA 57.241 57.241 58.848 -1.607 RESID 227 (E): H 7.866 7.866 7.640 0.226 RESID 228 (M): N 119.119 119.119 117.179 1.940 RESID 228 (M): CA 56.556 56.556 59.012 -2.456 RESID 228 (M): H 7.683 7.683 7.312 0.371 RESID 229 (E): N 120.999 120.999 117.194 3.805 RESID 229 (E): HA 4.138 4.138 4.089 0.049 RESID 229 (E): CA 57.153 57.153 56.404 0.749 RESID 229 (E): H 8.139 8.139 7.338 0.801 RESID 230 (G): N 108.965 108.965 108.041 0.924 RESID 230 (G): CA 45.003 45.003 44.819 0.184 RESID 230 (G): H 8.123 8.123 7.232 0.891 RESID 231 (S): N 115.944 115.944 115.178 0.766 RESID 231 (S): HA 4.771 4.771 4.213 0.558 RESID 231 (S): CA 56.111 56.111 58.111 -2.000 RESID 231 (S): H 7.931 7.931 8.322 -0.391 RESID 233 (E): N 119.071 119.071 121.364 -2.293 RESID 233 (E): HA 4.266 4.266 4.154 0.112 RESID 233 (E): CA 57.838 57.838 57.884 -0.046 RESID 233 (E): H 8.385 8.385 8.805 -0.420 RESID 234 (I): N 120.601 120.601 120.560 0.041 RESID 234 (I): CA 63.303 63.303 63.620 -0.317 RESID 234 (I): H 7.773 7.773 8.131 -0.358 RESID 235 (K): N 120.451 120.451 119.222 1.229 RESID 235 (K): HA 4.209 4.209 3.979 0.230 RESID 235 (K): CA 59.121 59.121 59.194 -0.073 RESID 235 (K): H 8.020 8.020 7.476 0.544 RESID 236 (S): N 113.609 113.609 115.978 -2.369 RESID 236 (S): HA 4.293 4.293 4.199 0.094 RESID 236 (S): CA 60.452 60.452 61.108 -0.656 RESID 236 (S): H 7.962 7.962 8.150 -0.188 RESID 237 (K): N 122.074 122.074 121.577 0.497 RESID 237 (K): CA 57.883 57.883 58.930 -1.047 RESID 237 (K): H 7.919 7.919 7.614 0.305 RESID 238 (R): N 118.978 118.978 118.954 0.024 RESID 238 (R): HA 4.058 4.058 4.105 -0.047 RESID 238 (R): CA 58.860 58.860 59.242 -0.382 RESID 238 (R): H 8.138 8.138 7.692 0.446 RESID 239 (R): N 118.881 118.881 118.043 0.838 RESID 239 (R): HA 4.143 4.143 4.261 -0.118 RESID 239 (R): CA 58.093 58.093 58.567 -0.474 RESID 239 (R): H 7.919 7.919 7.640 0.279 RESID 240 (Q): N 119.222 119.222 118.163 1.059 RESID 240 (Q): CA 57.592 57.592 58.468 -0.876 RESID 240 (Q): H 8.014 8.014 7.579 0.435 RESID 241 (F): N 120.243 120.243 121.947 -1.704 RESID 241 (F): HA 4.370 4.370 4.149 0.221 RESID 241 (F): CA 59.810 59.810 61.203 -1.393 RESID 241 (F): H 8.280 8.280 7.957 0.323 RESID 242 (H): N 117.219 117.219 116.564 0.655 RESID 242 (H): CA 57.801 57.801 59.977 -2.176 RESID 242 (H): H 8.457 8.457 8.143 0.314 RESID 243 (Q): N 118.125 118.125 118.485 -0.360 RESID 243 (Q): CA 57.882 57.882 58.481 -0.599 RESID 243 (Q): H 8.077 8.077 7.650 0.427 RESID 244 (E): N 119.972 119.972 118.411 1.561 RESID 244 (E): HA 4.080 4.080 3.955 0.125 RESID 244 (E): CA 57.989 57.989 57.824 0.165 RESID 244 (E): H 8.195 8.195 8.449 -0.254 RESID 245 (I): N 119.490 119.490 120.717 -1.227 RESID 245 (I): CA 63.401 63.401 63.227 0.174 RESID 245 (I): H 8.004 8.004 7.034 0.970 RESID 246 (Q): N 120.075 120.075 117.818 2.257 RESID 246 (Q): HA 4.277 4.277 3.854 0.423 RESID 246 (Q): CA 57.798 57.798 58.837 -1.039 RESID 246 (Q): H 8.045 8.045 7.521 0.524 RESID 247 (S): N 114.107 114.107 115.335 -1.228 RESID 247 (S): HA 4.375 4.375 4.273 0.102 RESID 247 (S): CA 59.540 59.540 61.146 -1.606 RESID 247 (S): H 7.922 7.922 8.430 -0.508 RESID 248 (R): N 120.466 120.466 118.388 2.078 RESID 248 (R): CA 56.071 56.071 54.897 1.174 RESID 248 (R): H 7.757 7.757 7.375 0.382 RESID 249 (N): N 117.681 117.681 118.583 -0.902 RESID 249 (N): HA 4.748 4.748 4.520 0.228 RESID 249 (N): CA 53.204 53.204 54.636 -1.432 RESID 249 (N): H 8.178 8.178 7.512 0.666 RESID 250 (M): N 119.723 119.723 118.473 1.250 RESID 250 (M): HA 4.262 4.262 4.270 -0.008 RESID 250 (M): CA 58.246 58.246 58.120 0.126 RESID 250 (M): H 8.388 8.388 8.538 -0.150 RESID 251 (R): N 117.005 117.005 119.196 -2.191 RESID 251 (R): HA 4.022 4.022 4.012 0.010 RESID 251 (R): CA 58.358 58.358 59.072 -0.714 RESID 251 (R): H 8.207 8.207 7.656 0.551 RESID 252 (E): N 117.352 117.352 115.469 1.883 RESID 252 (E): CA 57.568 57.568 58.484 -0.916 RESID 252 (E): H 7.701 7.701 8.426 -0.725 RESID 253 (N): N 116.356 116.356 117.236 -0.880 RESID 253 (N): HA 4.700 4.700 4.694 0.006 RESID 253 (N): CA 54.255 54.255 53.077 1.179 RESID 253 (N): H 7.913 7.913 7.908 0.005 RESID 254 (V): N 118.438 118.438 122.029 -3.591 RESID 254 (V): CA 63.314 63.314 63.236 0.078 RESID 254 (V): H 7.710 7.710 7.514 0.196 RESID 255 (K): N 122.175 122.175 126.219 -4.044 RESID 255 (K): CA 56.720 56.720 55.887 0.833 RESID 255 (K): H 7.894 7.894 8.245 -0.351 RESID 256 (R): N 119.935 119.935 124.578 -4.643 RESID 256 (R): HA 4.318 4.318 4.287 0.031 RESID 256 (R): CA 56.654 56.654 58.010 -1.356 RESID 256 (R): H 7.944 7.944 8.874 -0.930 RESID 257 (S): N 114.974 114.974 115.509 -0.535 RESID 257 (S): HA 4.432 4.432 4.268 0.164 RESID 257 (S): CA 58.820 58.820 59.566 -0.746 RESID 257 (S): H 8.060 8.060 8.033 0.027 RESID 258 (S): N 116.707 116.707 113.968 2.739 RESID 258 (S): HA 4.475 4.475 4.258 0.217 RESID 258 (S): CA 58.688 58.688 59.058 -0.370 RESID 258 (S): H 8.095 8.095 7.981 0.114 RESID 259 (V): N 120.429 120.429 119.260 1.169 RESID 259 (V): HA 4.098 4.098 3.892 0.206 RESID 259 (V): CA 62.802 62.802 64.224 -1.421 RESID 259 (V): H 7.843 7.843 7.776 0.067 RESID 260 (V): N 122.090 122.090 115.840 6.250 RESID 260 (V): CA 62.470 62.470 64.275 -1.806 RESID 260 (V): H 7.891 7.891 7.731 0.160 RESID 261 (V): N 123.189 123.189 120.611 2.578 RESID 261 (V): HA 4.116 4.116 4.320 -0.204 RESID 261 (V): CA 62.061 62.061 62.037 0.024 RESID 261 (V): H 7.990 7.990 7.681 0.309 RESID 262 (A): N 128.015 128.015 127.495 0.520 RESID 262 (A): HA 4.380 4.380 4.654 -0.274 RESID 262 (A): CA 52.178 52.178 50.957 1.221 RESID 262 (A): H 8.161 8.161 8.101 0.060 N HA C CA CB H RESID -1 (G): -0.910 ----- ----- 0.229 ----- 0.229 RESID 212 (K): -3.161 0.113 ----- -1.407 ----- 0.025 RESID 213 (E): -1.790 0.230 ----- -2.191 ----- 0.020 RESID 214 (L): 3.010 0.217 ----- -0.845 ----- 0.225 RESID 215 (K): -0.434 ----- ----- -1.360 ----- 0.591 RESID 216 (M): -0.085 ----- ----- 1.976 ----- 0.074 RESID 217 (S): -1.897 0.332 ----- -1.723 ----- 0.139 RESID 218 (K): -1.133 ----- ----- 1.020 ----- -0.369 RESID 219 (D): -3.392 ----- ----- 0.236 ----- 0.377 RESID 220 (E): 0.443 0.132 ----- -0.434 ----- 0.160 RESID 221 (I): -0.297 0.043 ----- 0.760 ----- 0.427 RESID 222 (K): 0.396 0.165 ----- -0.226 ----- 0.027 RESID 223 (R): -0.158 0.312 ----- 0.082 ----- -0.026 RESID 224 (E): -1.446 ----- ----- -1.052 ----- 0.553 RESID 225 (Y): -1.329 0.027 ----- 0.103 ----- 0.449 RESID 226 (K): -0.661 0.176 ----- -1.401 ----- 0.198 RESID 227 (E): -1.804 0.153 ----- -1.607 ----- 0.226 RESID 228 (M): 1.940 ----- ----- -2.456 ----- 0.371 RESID 229 (E): 3.805 0.049 ----- 0.749 ----- 0.801 RESID 230 (G): 0.924 ----- ----- 0.184 ----- 0.891 RESID 231 (S): 0.766 0.558 ----- -2.000 ----- -0.391 RESID 233 (E): -2.293 0.112 ----- -0.046 ----- -0.420 RESID 234 (I): 0.041 ----- ----- -0.317 ----- -0.358 RESID 235 (K): 1.229 0.230 ----- -0.073 ----- 0.544 RESID 236 (S): -2.369 0.094 ----- -0.656 ----- -0.188 RESID 237 (K): 0.497 ----- ----- -1.047 ----- 0.305 RESID 238 (R): 0.024 -0.047 ----- -0.382 ----- 0.446 RESID 239 (R): 0.838 -0.118 ----- -0.474 ----- 0.279 RESID 240 (Q): 1.059 ----- ----- -0.876 ----- 0.435 RESID 241 (F): -1.704 0.221 ----- -1.393 ----- 0.323 RESID 242 (H): 0.655 ----- ----- -2.176 ----- 0.314 RESID 243 (Q): -0.360 ----- ----- -0.599 ----- 0.427 RESID 244 (E): 1.561 0.125 ----- 0.165 ----- -0.254 RESID 245 (I): -1.227 ----- ----- 0.174 ----- 0.970 RESID 246 (Q): 2.257 0.423 ----- -1.039 ----- 0.524 RESID 247 (S): -1.228 0.102 ----- -1.606 ----- -0.508 RESID 248 (R): 2.078 ----- ----- 1.174 ----- 0.382 RESID 249 (N): -0.902 0.228 ----- -1.432 ----- 0.666 RESID 250 (M): 1.250 -0.008 ----- 0.126 ----- -0.150 RESID 251 (R): -2.191 0.010 ----- -0.714 ----- 0.551 RESID 252 (E): 1.883 ----- ----- -0.916 ----- -0.725 RESID 253 (N): -0.880 0.006 ----- 1.179 ----- 0.005 RESID 254 (V): -3.591 ----- ----- 0.078 ----- 0.196 RESID 255 (K): -4.044 ----- ----- 0.833 ----- -0.351 RESID 256 (R): -4.643 0.031 ----- -1.356 ----- -0.930 RESID 257 (S): -0.535 0.164 ----- -0.746 ----- 0.027 RESID 258 (S): 2.739 0.217 ----- -0.370 ----- 0.114 RESID 259 (V): 1.169 0.206 ----- -1.421 ----- 0.067 RESID 260 (V): 6.250 ----- ----- -1.806 ----- 0.160 RESID 261 (V): 2.578 -0.204 ----- 0.024 ----- 0.309 RESID 262 (A): 0.520 -0.274 ----- 1.221 ----- 0.060 DATA CS_STAT_INFO N RMS: 2.068 ppm Count: 52 Average Difference: 0.168 +/- 2.081 ppm DATA CS_STAT_INFO HA RMS: 0.214 ppm Count: 37 Average Difference: -0.130 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.140 ppm Count: 52 Average Difference: 0.461 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 52 Average Difference: -0.160 +/- 0.389 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 122.393 -5.170 RESID -2 (L): HA 4.230 4.230 4.592 -0.362 RESID -2 (L): CA 56.876 56.876 54.482 2.394 RESID -2 (L): H 8.057 8.057 8.321 -0.264 RESID -1 (G): N 106.874 106.874 110.340 -3.466 RESID -1 (G): CA 46.612 46.612 45.384 1.228 RESID -1 (G): H 7.984 7.984 8.849 -0.865 RESID 212 (K): N 118.975 118.975 122.623 -3.648 RESID 212 (K): HA 4.108 4.108 4.021 0.087 RESID 212 (K): CA 58.402 58.402 58.940 -0.538 RESID 212 (K): H 7.889 7.889 8.228 -0.339 RESID 213 (E): N 117.397 117.397 118.189 -0.792 RESID 213 (E): HA 4.234 4.234 4.275 -0.041 RESID 213 (E): CA 56.825 56.825 56.805 0.020 RESID 213 (E): H 7.706 7.706 8.310 -0.604 RESID 214 (L): N 121.336 121.336 121.193 0.143 RESID 214 (L): HA 4.242 4.242 4.021 0.221 RESID 214 (L): CA 56.082 56.082 57.906 -1.824 RESID 214 (L): H 7.762 7.762 7.463 0.299 RESID 215 (K): N 119.288 119.288 118.285 1.003 RESID 215 (K): CA 57.321 57.321 58.898 -1.577 RESID 215 (K): H 8.028 8.028 7.683 0.345 RESID 216 (M): N 118.857 118.857 116.112 2.745 RESID 216 (M): CA 55.769 55.769 55.787 -0.018 RESID 216 (M): H 7.704 7.704 8.055 -0.351 RESID 217 (S): N 114.896 114.896 112.880 2.016 RESID 217 (S): HA 4.712 4.712 4.171 0.541 RESID 217 (S): CA 57.381 57.381 58.950 -1.569 RESID 217 (S): H 7.976 7.976 7.392 0.584 RESID 218 (K): N 122.161 122.161 126.216 -4.055 RESID 218 (K): CA 59.747 59.747 59.325 0.422 RESID 218 (K): H 8.340 8.340 8.709 -0.369 RESID 219 (D): N 117.236 117.236 117.780 -0.544 RESID 219 (D): CA 56.885 56.885 57.752 -0.867 RESID 219 (D): H 8.270 8.270 8.411 -0.141 RESID 220 (E): N 120.135 120.135 120.456 -0.321 RESID 220 (E): HA 4.221 4.221 4.121 0.100 RESID 220 (E): CA 58.214 58.214 59.214 -1.000 RESID 220 (E): H 7.793 7.793 7.509 0.284 RESID 221 (I): N 120.312 120.312 119.787 0.525 RESID 221 (I): HA 3.818 3.818 3.718 0.100 RESID 221 (I): CA 64.473 64.473 64.882 -0.409 RESID 221 (I): H 7.914 7.914 7.499 0.415 RESID 222 (K): N 119.364 119.364 119.178 0.186 RESID 222 (K): HA 4.154 4.154 4.043 0.111 RESID 222 (K): CA 59.674 59.674 59.728 -0.054 RESID 222 (K): H 8.023 8.023 7.675 0.348 RESID 223 (R): N 118.474 118.474 120.034 -1.560 RESID 223 (R): HA 4.411 4.411 4.082 0.329 RESID 223 (R): CA 58.795 58.795 59.379 -0.584 RESID 223 (R): H 7.745 7.745 8.056 -0.311 RESID 224 (E): N 118.550 118.550 118.780 -0.230 RESID 224 (E): CA 58.213 58.213 59.393 -1.180 RESID 224 (E): H 8.204 8.204 7.863 0.341 RESID 225 (Y): N 119.626 119.626 118.146 1.480 RESID 225 (Y): HA 4.252 4.252 4.199 0.053 RESID 225 (Y): CA 61.040 61.040 61.011 0.029 RESID 225 (Y): H 8.333 8.333 7.715 0.618 RESID 226 (K): N 118.110 118.110 120.283 -2.173 RESID 226 (K): HA 3.958 3.958 3.994 -0.036 RESID 226 (K): CA 57.890 57.890 59.298 -1.408 RESID 226 (K): H 7.976 7.976 8.210 -0.234 RESID 227 (E): N 117.719 117.719 119.388 -1.669 RESID 227 (E): HA 4.188 4.188 4.090 0.098 RESID 227 (E): CA 57.241 57.241 59.122 -1.881 RESID 227 (E): H 7.866 7.866 7.803 0.063 RESID 228 (M): N 119.119 119.119 116.741 2.378 RESID 228 (M): CA 56.556 56.556 57.734 -1.178 RESID 228 (M): H 7.683 7.683 7.412 0.271 RESID 229 (E): N 120.999 120.999 117.872 3.127 RESID 229 (E): HA 4.138 4.138 4.085 0.053 RESID 229 (E): CA 57.153 57.153 57.425 -0.272 RESID 229 (E): H 8.139 8.139 7.680 0.459 RESID 230 (G): N 108.965 108.965 107.202 1.763 RESID 230 (G): CA 45.003 45.003 45.689 -0.686 RESID 230 (G): H 8.123 8.123 7.882 0.241 RESID 231 (S): N 115.944 115.944 114.871 1.073 RESID 231 (S): HA 4.771 4.771 4.424 0.347 RESID 231 (S): CA 56.111 56.111 58.440 -2.329 RESID 231 (S): H 7.931 7.931 8.425 -0.494 RESID 233 (E): N 119.071 119.071 121.496 -2.425 RESID 233 (E): HA 4.266 4.266 4.032 0.234 RESID 233 (E): CA 57.838 57.838 58.516 -0.678 RESID 233 (E): H 8.385 8.385 8.836 -0.451 RESID 234 (I): N 120.601 120.601 118.066 2.535 RESID 234 (I): CA 63.303 63.303 63.471 -0.168 RESID 234 (I): H 7.773 7.773 8.003 -0.230 RESID 235 (K): N 120.451 120.451 120.254 0.197 RESID 235 (K): HA 4.209 4.209 4.025 0.184 RESID 235 (K): CA 59.121 59.121 59.007 0.114 RESID 235 (K): H 8.020 8.020 7.996 0.024 RESID 236 (S): N 113.609 113.609 114.333 -0.724 RESID 236 (S): HA 4.293 4.293 4.205 0.088 RESID 236 (S): CA 60.452 60.452 61.246 -0.794 RESID 236 (S): H 7.962 7.962 7.843 0.119 RESID 237 (K): N 122.074 122.074 121.899 0.175 RESID 237 (K): CA 57.883 57.883 59.487 -1.604 RESID 237 (K): H 7.919 7.919 7.485 0.434 RESID 238 (R): N 118.978 118.978 118.190 0.788 RESID 238 (R): HA 4.058 4.058 4.016 0.042 RESID 238 (R): CA 58.860 58.860 59.297 -0.437 RESID 238 (R): H 8.138 8.138 7.499 0.639 RESID 239 (R): N 118.881 118.881 120.417 -1.536 RESID 239 (R): HA 4.143 4.143 4.069 0.074 RESID 239 (R): CA 58.093 58.093 59.757 -1.664 RESID 239 (R): H 7.919 7.919 7.639 0.280 RESID 240 (Q): N 119.222 119.222 116.693 2.529 RESID 240 (Q): CA 57.592 57.592 57.998 -0.406 RESID 240 (Q): H 8.014 8.014 7.809 0.205 RESID 241 (F): N 120.243 120.243 122.555 -2.312 RESID 241 (F): HA 4.370 4.370 4.052 0.318 RESID 241 (F): CA 59.810 59.810 61.188 -1.378 RESID 241 (F): H 8.280 8.280 8.086 0.194 RESID 242 (H): N 117.219 117.219 116.886 0.333 RESID 242 (H): CA 57.801 57.801 59.396 -1.595 RESID 242 (H): H 8.457 8.457 8.145 0.312 RESID 243 (Q): N 118.125 118.125 119.046 -0.921 RESID 243 (Q): CA 57.882 57.882 58.337 -0.455 RESID 243 (Q): H 8.077 8.077 7.801 0.276 RESID 244 (E): N 119.972 119.972 118.909 1.063 RESID 244 (E): HA 4.080 4.080 4.007 0.073 RESID 244 (E): CA 57.989 57.989 58.695 -0.706 RESID 244 (E): H 8.195 8.195 7.486 0.709 RESID 245 (I): N 119.490 119.490 119.703 -0.213 RESID 245 (I): CA 63.401 63.401 64.085 -0.684 RESID 245 (I): H 8.004 8.004 7.350 0.654 RESID 246 (Q): N 120.075 120.075 118.193 1.882 RESID 246 (Q): HA 4.277 4.277 4.029 0.248 RESID 246 (Q): CA 57.798 57.798 58.233 -0.435 RESID 246 (Q): H 8.045 8.045 7.860 0.185 RESID 247 (S): N 114.107 114.107 115.139 -1.032 RESID 247 (S): HA 4.375 4.375 4.277 0.098 RESID 247 (S): CA 59.540 59.540 59.730 -0.190 RESID 247 (S): H 7.922 7.922 7.350 0.572 RESID 248 (R): N 120.466 120.466 119.286 1.180 RESID 248 (R): CA 56.071 56.071 56.022 0.049 RESID 248 (R): H 7.757 7.757 7.460 0.297 RESID 249 (N): N 117.681 117.681 118.901 -1.220 RESID 249 (N): HA 4.748 4.748 4.618 0.130 RESID 249 (N): CA 53.204 53.204 53.684 -0.480 RESID 249 (N): H 8.178 8.178 7.538 0.640 RESID 250 (M): N 119.723 119.723 125.132 -5.409 RESID 250 (M): HA 4.262 4.262 4.213 0.049 RESID 250 (M): CA 58.246 58.246 58.168 0.078 RESID 250 (M): H 8.388 8.388 8.763 -0.375 RESID 251 (R): N 117.005 117.005 118.809 -1.804 RESID 251 (R): HA 4.022 4.022 3.990 0.032 RESID 251 (R): CA 58.358 58.358 59.292 -0.934 RESID 251 (R): H 8.207 8.207 8.816 -0.609 RESID 252 (E): N 117.352 117.352 118.347 -0.995 RESID 252 (E): CA 57.568 57.568 58.847 -1.279 RESID 252 (E): H 7.701 7.701 7.845 -0.144 RESID 253 (N): N 116.356 116.356 115.660 0.696 RESID 253 (N): HA 4.700 4.700 4.513 0.187 RESID 253 (N): CA 54.255 54.255 55.009 -0.754 RESID 253 (N): H 7.913 7.913 7.818 0.095 RESID 254 (V): N 118.438 118.438 116.707 1.731 RESID 254 (V): CA 63.314 63.314 61.186 2.128 RESID 254 (V): H 7.710 7.710 7.605 0.105 RESID 255 (K): N 122.175 122.175 125.802 -3.627 RESID 255 (K): CA 56.720 56.720 54.882 1.838 RESID 255 (K): H 7.894 7.894 8.565 -0.671 RESID 256 (R): N 119.935 119.935 119.622 0.313 RESID 256 (R): HA 4.318 4.318 4.006 0.312 RESID 256 (R): CA 56.654 56.654 56.441 0.214 RESID 256 (R): H 7.944 7.944 8.284 -0.340 RESID 257 (S): N 114.974 114.974 113.555 1.419 RESID 257 (S): HA 4.432 4.432 4.310 0.122 RESID 257 (S): CA 58.820 58.820 58.824 -0.004 RESID 257 (S): H 8.060 8.060 8.074 -0.014 RESID 258 (S): N 116.707 116.707 117.890 -1.183 RESID 258 (S): HA 4.475 4.475 4.637 -0.162 RESID 258 (S): CA 58.688 58.688 58.130 0.558 RESID 258 (S): H 8.095 8.095 8.220 -0.125 RESID 259 (V): N 120.429 120.429 124.644 -4.215 RESID 259 (V): HA 4.098 4.098 4.390 -0.292 RESID 259 (V): CA 62.802 62.802 61.617 1.185 RESID 259 (V): H 7.843 7.843 7.982 -0.139 RESID 260 (V): N 122.090 122.090 123.896 -1.806 RESID 260 (V): CA 62.470 62.470 63.480 -1.010 RESID 260 (V): H 7.891 7.891 8.368 -0.477 RESID 261 (V): N 123.189 123.189 122.639 0.550 RESID 261 (V): HA 4.116 4.116 4.252 -0.136 RESID 261 (V): CA 62.061 62.061 61.697 0.364 RESID 261 (V): H 7.990 7.990 7.826 0.164 RESID 262 (A): N 128.015 128.015 126.676 1.339 RESID 262 (A): HA 4.380 4.380 3.980 0.400 RESID 262 (A): CA 52.178 52.178 52.105 0.073 RESID 262 (A): H 8.161 8.161 8.485 -0.324 N HA C CA CB H RESID -1 (G): -3.466 ----- ----- 1.228 ----- -0.865 RESID 212 (K): -3.648 0.087 ----- -0.538 ----- -0.339 RESID 213 (E): -0.792 -0.041 ----- 0.020 ----- -0.604 RESID 214 (L): 0.143 0.221 ----- -1.824 ----- 0.299 RESID 215 (K): 1.003 ----- ----- -1.577 ----- 0.345 RESID 216 (M): 2.745 ----- ----- -0.018 ----- -0.351 RESID 217 (S): 2.016 0.541 ----- -1.569 ----- 0.584 RESID 218 (K): -4.055 ----- ----- 0.422 ----- -0.369 RESID 219 (D): -0.544 ----- ----- -0.867 ----- -0.141 RESID 220 (E): -0.321 0.100 ----- -1.000 ----- 0.284 RESID 221 (I): 0.525 0.100 ----- -0.409 ----- 0.415 RESID 222 (K): 0.186 0.111 ----- -0.054 ----- 0.348 RESID 223 (R): -1.560 0.329 ----- -0.584 ----- -0.311 RESID 224 (E): -0.230 ----- ----- -1.180 ----- 0.341 RESID 225 (Y): 1.480 0.053 ----- 0.029 ----- 0.618 RESID 226 (K): -2.173 -0.036 ----- -1.408 ----- -0.234 RESID 227 (E): -1.669 0.098 ----- -1.881 ----- 0.063 RESID 228 (M): 2.378 ----- ----- -1.178 ----- 0.271 RESID 229 (E): 3.127 0.053 ----- -0.272 ----- 0.459 RESID 230 (G): 1.763 ----- ----- -0.686 ----- 0.241 RESID 231 (S): 1.073 0.347 ----- -2.329 ----- -0.494 RESID 233 (E): -2.425 0.234 ----- -0.678 ----- -0.451 RESID 234 (I): 2.535 ----- ----- -0.168 ----- -0.230 RESID 235 (K): 0.197 0.184 ----- 0.114 ----- 0.024 RESID 236 (S): -0.724 0.088 ----- -0.794 ----- 0.119 RESID 237 (K): 0.175 ----- ----- -1.604 ----- 0.434 RESID 238 (R): 0.788 0.042 ----- -0.437 ----- 0.639 RESID 239 (R): -1.536 0.074 ----- -1.664 ----- 0.280 RESID 240 (Q): 2.529 ----- ----- -0.406 ----- 0.205 RESID 241 (F): -2.312 0.318 ----- -1.378 ----- 0.194 RESID 242 (H): 0.333 ----- ----- -1.595 ----- 0.312 RESID 243 (Q): -0.921 ----- ----- -0.455 ----- 0.276 RESID 244 (E): 1.063 0.073 ----- -0.706 ----- 0.709 RESID 245 (I): -0.213 ----- ----- -0.684 ----- 0.654 RESID 246 (Q): 1.882 0.248 ----- -0.435 ----- 0.185 RESID 247 (S): -1.032 0.098 ----- -0.190 ----- 0.572 RESID 248 (R): 1.180 ----- ----- 0.049 ----- 0.297 RESID 249 (N): -1.220 0.130 ----- -0.480 ----- 0.640 RESID 250 (M): -5.409 0.049 ----- 0.078 ----- -0.375 RESID 251 (R): -1.804 0.032 ----- -0.934 ----- -0.609 RESID 252 (E): -0.995 ----- ----- -1.279 ----- -0.144 RESID 253 (N): 0.696 0.187 ----- -0.754 ----- 0.095 RESID 254 (V): 1.731 ----- ----- 2.128 ----- 0.105 RESID 255 (K): -3.627 ----- ----- 1.838 ----- -0.671 RESID 256 (R): 0.313 0.312 ----- 0.214 ----- -0.340 RESID 257 (S): 1.419 0.122 ----- -0.004 ----- -0.014 RESID 258 (S): -1.183 -0.162 ----- 0.558 ----- -0.125 RESID 259 (V): -4.215 -0.292 ----- 1.185 ----- -0.139 RESID 260 (V): -1.806 ----- ----- -1.010 ----- -0.477 RESID 261 (V): 0.550 -0.136 ----- 0.364 ----- 0.164 RESID 262 (A): 1.339 0.400 ----- 0.073 ----- -0.324 DATA CS_STAT_INFO N RMS: 2.096 ppm Count: 52 Average Difference: 0.382 +/- 2.080 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 37 Average Difference: -0.120 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 52 Average Difference: 0.430 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 52 Average Difference: -0.044 +/- 0.400 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 121.081 -3.858 RESID -2 (L): HA 4.230 4.230 4.533 -0.303 RESID -2 (L): CA 56.876 56.876 56.406 0.470 RESID -2 (L): H 8.057 8.057 8.285 -0.228 RESID -1 (G): N 106.874 106.874 106.472 0.402 RESID -1 (G): CA 46.612 46.612 46.512 0.100 RESID -1 (G): H 7.984 7.984 8.545 -0.561 RESID 212 (K): N 118.975 118.975 122.280 -3.305 RESID 212 (K): HA 4.108 4.108 4.034 0.074 RESID 212 (K): CA 58.402 58.402 59.189 -0.787 RESID 212 (K): H 7.889 7.889 8.098 -0.209 RESID 213 (E): N 117.397 117.397 119.134 -1.737 RESID 213 (E): HA 4.234 4.234 4.018 0.216 RESID 213 (E): CA 56.825 56.825 58.686 -1.861 RESID 213 (E): H 7.706 7.706 7.636 0.070 RESID 214 (L): N 121.336 121.336 120.943 0.393 RESID 214 (L): HA 4.242 4.242 4.109 0.133 RESID 214 (L): CA 56.082 56.082 57.532 -1.450 RESID 214 (L): H 7.762 7.762 7.595 0.167 RESID 215 (K): N 119.288 119.288 116.306 2.982 RESID 215 (K): CA 57.321 57.321 58.868 -1.547 RESID 215 (K): H 8.028 8.028 7.779 0.249 RESID 216 (M): N 118.857 118.857 117.589 1.268 RESID 216 (M): CA 55.769 55.769 56.921 -1.152 RESID 216 (M): H 7.704 7.704 7.507 0.197 RESID 217 (S): N 114.896 114.896 113.916 0.980 RESID 217 (S): HA 4.712 4.712 4.429 0.283 RESID 217 (S): CA 57.381 57.381 57.138 0.243 RESID 217 (S): H 7.976 7.976 7.874 0.102 RESID 218 (K): N 122.161 122.161 125.947 -3.786 RESID 218 (K): CA 59.747 59.747 59.087 0.660 RESID 218 (K): H 8.340 8.340 7.695 0.645 RESID 219 (D): N 117.236 117.236 116.319 0.917 RESID 219 (D): CA 56.885 56.885 56.681 0.204 RESID 219 (D): H 8.270 8.270 8.557 -0.287 RESID 220 (E): N 120.135 120.135 119.573 0.562 RESID 220 (E): HA 4.221 4.221 4.037 0.184 RESID 220 (E): CA 58.214 58.214 58.964 -0.750 RESID 220 (E): H 7.793 7.793 7.592 0.201 RESID 221 (I): N 120.312 120.312 119.055 1.257 RESID 221 (I): HA 3.818 3.818 3.742 0.076 RESID 221 (I): CA 64.473 64.473 63.352 1.121 RESID 221 (I): H 7.914 7.914 7.464 0.450 RESID 222 (K): N 119.364 119.364 119.132 0.232 RESID 222 (K): HA 4.154 4.154 4.195 -0.041 RESID 222 (K): CA 59.674 59.674 59.661 0.013 RESID 222 (K): H 8.023 8.023 7.511 0.512 RESID 223 (R): N 118.474 118.474 118.754 -0.280 RESID 223 (R): HA 4.411 4.411 4.080 0.331 RESID 223 (R): CA 58.795 58.795 59.007 -0.212 RESID 223 (R): H 7.745 7.745 8.135 -0.390 RESID 224 (E): N 118.550 118.550 119.014 -0.464 RESID 224 (E): CA 58.213 58.213 59.094 -0.881 RESID 224 (E): H 8.204 8.204 7.687 0.517 RESID 225 (Y): N 119.626 119.626 117.582 2.044 RESID 225 (Y): HA 4.252 4.252 4.196 0.056 RESID 225 (Y): CA 61.040 61.040 61.384 -0.344 RESID 225 (Y): H 8.333 8.333 7.561 0.772 RESID 226 (K): N 118.110 118.110 119.311 -1.201 RESID 226 (K): HA 3.958 3.958 4.025 -0.067 RESID 226 (K): CA 57.890 57.890 58.694 -0.804 RESID 226 (K): H 7.976 7.976 7.718 0.258 RESID 227 (E): N 117.719 117.719 120.325 -2.606 RESID 227 (E): HA 4.188 4.188 3.978 0.210 RESID 227 (E): CA 57.241 57.241 59.117 -1.876 RESID 227 (E): H 7.866 7.866 8.139 -0.273 RESID 228 (M): N 119.119 119.119 116.887 2.232 RESID 228 (M): CA 56.556 56.556 58.483 -1.927 RESID 228 (M): H 7.683 7.683 7.570 0.113 RESID 229 (E): N 120.999 120.999 117.439 3.560 RESID 229 (E): HA 4.138 4.138 4.209 -0.071 RESID 229 (E): CA 57.153 57.153 58.269 -1.116 RESID 229 (E): H 8.139 8.139 8.105 0.034 RESID 230 (G): N 108.965 108.965 105.942 3.023 RESID 230 (G): CA 45.003 45.003 45.805 -0.802 RESID 230 (G): H 8.123 8.123 7.459 0.664 RESID 231 (S): N 115.944 115.944 115.262 0.682 RESID 231 (S): HA 4.771 4.771 4.196 0.575 RESID 231 (S): CA 56.111 56.111 57.881 -1.770 RESID 231 (S): H 7.931 7.931 8.015 -0.084 RESID 233 (E): N 119.071 119.071 118.786 0.285 RESID 233 (E): HA 4.266 4.266 4.063 0.203 RESID 233 (E): CA 57.838 57.838 59.174 -1.336 RESID 233 (E): H 8.385 8.385 8.575 -0.190 RESID 234 (I): N 120.601 120.601 117.998 2.603 RESID 234 (I): CA 63.303 63.303 63.128 0.175 RESID 234 (I): H 7.773 7.773 8.271 -0.498 RESID 235 (K): N 120.451 120.451 120.318 0.133 RESID 235 (K): HA 4.209 4.209 3.987 0.222 RESID 235 (K): CA 59.121 59.121 59.221 -0.100 RESID 235 (K): H 8.020 8.020 7.594 0.426 RESID 236 (S): N 113.609 113.609 115.280 -1.671 RESID 236 (S): HA 4.293 4.293 4.210 0.083 RESID 236 (S): CA 60.452 60.452 61.172 -0.720 RESID 236 (S): H 7.962 7.962 8.279 -0.317 RESID 237 (K): N 122.074 122.074 122.218 -0.144 RESID 237 (K): CA 57.883 57.883 58.908 -1.025 RESID 237 (K): H 7.919 7.919 7.626 0.293 RESID 238 (R): N 118.978 118.978 118.214 0.764 RESID 238 (R): HA 4.058 4.058 4.183 -0.125 RESID 238 (R): CA 58.860 58.860 58.621 0.239 RESID 238 (R): H 8.138 8.138 7.563 0.575 RESID 239 (R): N 118.881 118.881 118.227 0.654 RESID 239 (R): HA 4.143 4.143 4.003 0.140 RESID 239 (R): CA 58.093 58.093 59.040 -0.947 RESID 239 (R): H 7.919 7.919 7.615 0.304 RESID 240 (Q): N 119.222 119.222 120.053 -0.831 RESID 240 (Q): CA 57.592 57.592 58.930 -1.338 RESID 240 (Q): H 8.014 8.014 7.756 0.258 RESID 241 (F): N 120.243 120.243 116.496 3.747 RESID 241 (F): HA 4.370 4.370 4.346 0.024 RESID 241 (F): CA 59.810 59.810 60.599 -0.789 RESID 241 (F): H 8.280 8.280 7.928 0.352 RESID 242 (H): N 117.219 117.219 118.834 -1.615 RESID 242 (H): CA 57.801 57.801 58.806 -1.005 RESID 242 (H): H 8.457 8.457 8.072 0.385 RESID 243 (Q): N 118.125 118.125 119.391 -1.266 RESID 243 (Q): CA 57.882 57.882 58.419 -0.537 RESID 243 (Q): H 8.077 8.077 7.810 0.267 RESID 244 (E): N 119.972 119.972 119.762 0.210 RESID 244 (E): HA 4.080 4.080 4.085 -0.005 RESID 244 (E): CA 57.989 57.989 59.136 -1.147 RESID 244 (E): H 8.195 8.195 8.512 -0.317 RESID 245 (I): N 119.490 119.490 118.527 0.963 RESID 245 (I): CA 63.401 63.401 64.061 -0.660 RESID 245 (I): H 8.004 8.004 7.593 0.411 RESID 246 (Q): N 120.075 120.075 119.988 0.087 RESID 246 (Q): HA 4.277 4.277 4.264 0.013 RESID 246 (Q): CA 57.798 57.798 58.192 -0.394 RESID 246 (Q): H 8.045 8.045 7.821 0.224 RESID 247 (S): N 114.107 114.107 113.379 0.728 RESID 247 (S): HA 4.375 4.375 4.247 0.128 RESID 247 (S): CA 59.540 59.540 59.767 -0.227 RESID 247 (S): H 7.922 7.922 7.672 0.250 RESID 248 (R): N 120.466 120.466 118.099 2.367 RESID 248 (R): CA 56.071 56.071 55.672 0.399 RESID 248 (R): H 7.757 7.757 7.199 0.558 RESID 249 (N): N 117.681 117.681 122.225 -4.544 RESID 249 (N): HA 4.748 4.748 4.592 0.156 RESID 249 (N): CA 53.204 53.204 53.880 -0.676 RESID 249 (N): H 8.178 8.178 7.960 0.218 RESID 250 (M): N 119.723 119.723 119.743 -0.020 RESID 250 (M): HA 4.262 4.262 4.081 0.181 RESID 250 (M): CA 58.246 58.246 59.588 -1.342 RESID 250 (M): H 8.388 8.388 8.682 -0.294 RESID 251 (R): N 117.005 117.005 119.488 -2.483 RESID 251 (R): HA 4.022 4.022 4.068 -0.046 RESID 251 (R): CA 58.358 58.358 59.192 -0.834 RESID 251 (R): H 8.207 8.207 8.459 -0.252 RESID 252 (E): N 117.352 117.352 117.521 -0.169 RESID 252 (E): CA 57.568 57.568 58.583 -1.015 RESID 252 (E): H 7.701 7.701 8.567 -0.866 RESID 253 (N): N 116.356 116.356 116.213 0.143 RESID 253 (N): HA 4.700 4.700 4.567 0.133 RESID 253 (N): CA 54.255 54.255 54.861 -0.606 RESID 253 (N): H 7.913 7.913 7.637 0.276 RESID 254 (V): N 118.438 118.438 120.414 -1.976 RESID 254 (V): CA 63.314 63.314 62.971 0.343 RESID 254 (V): H 7.710 7.710 7.495 0.215 RESID 255 (K): N 122.175 122.175 127.927 -5.752 RESID 255 (K): CA 56.720 56.720 55.377 1.343 RESID 255 (K): H 7.894 7.894 8.496 -0.602 RESID 256 (R): N 119.935 119.935 124.549 -4.614 RESID 256 (R): HA 4.318 4.318 4.105 0.213 RESID 256 (R): CA 56.654 56.654 58.549 -1.895 RESID 256 (R): H 7.944 7.944 8.786 -0.842 RESID 257 (S): N 114.974 114.974 109.963 5.011 RESID 257 (S): HA 4.432 4.432 4.545 -0.113 RESID 257 (S): CA 58.820 58.820 57.741 1.079 RESID 257 (S): H 8.060 8.060 8.159 -0.099 RESID 258 (S): N 116.707 116.707 116.860 -0.153 RESID 258 (S): HA 4.475 4.475 4.425 0.050 RESID 258 (S): CA 58.688 58.688 59.360 -0.672 RESID 258 (S): H 8.095 8.095 8.299 -0.204 RESID 259 (V): N 120.429 120.429 117.417 3.012 RESID 259 (V): HA 4.098 4.098 4.000 0.098 RESID 259 (V): CA 62.802 62.802 63.648 -0.846 RESID 259 (V): H 7.843 7.843 7.780 0.063 RESID 260 (V): N 122.090 122.090 119.964 2.126 RESID 260 (V): CA 62.470 62.470 61.998 0.472 RESID 260 (V): H 7.891 7.891 7.459 0.432 RESID 261 (V): N 123.189 123.189 125.125 -1.936 RESID 261 (V): HA 4.116 4.116 4.201 -0.085 RESID 261 (V): CA 62.061 62.061 62.175 -0.114 RESID 261 (V): H 7.990 7.990 8.520 -0.530 RESID 262 (A): N 128.015 128.015 123.490 4.525 RESID 262 (A): HA 4.380 4.380 4.381 -0.001 RESID 262 (A): CA 52.178 52.178 52.025 0.153 RESID 262 (A): H 8.161 8.161 7.628 0.533 N HA C CA CB H RESID -1 (G): 0.402 ----- ----- 0.100 ----- -0.561 RESID 212 (K): -3.305 0.074 ----- -0.787 ----- -0.209 RESID 213 (E): -1.737 0.216 ----- -1.861 ----- 0.070 RESID 214 (L): 0.393 0.133 ----- -1.450 ----- 0.167 RESID 215 (K): 2.982 ----- ----- -1.547 ----- 0.249 RESID 216 (M): 1.268 ----- ----- -1.152 ----- 0.197 RESID 217 (S): 0.980 0.283 ----- 0.243 ----- 0.102 RESID 218 (K): -3.786 ----- ----- 0.660 ----- 0.645 RESID 219 (D): 0.917 ----- ----- 0.204 ----- -0.287 RESID 220 (E): 0.562 0.184 ----- -0.750 ----- 0.201 RESID 221 (I): 1.257 0.076 ----- 1.121 ----- 0.450 RESID 222 (K): 0.232 -0.041 ----- 0.013 ----- 0.512 RESID 223 (R): -0.280 0.331 ----- -0.212 ----- -0.390 RESID 224 (E): -0.464 ----- ----- -0.881 ----- 0.517 RESID 225 (Y): 2.044 0.056 ----- -0.344 ----- 0.772 RESID 226 (K): -1.201 -0.067 ----- -0.804 ----- 0.258 RESID 227 (E): -2.606 0.210 ----- -1.876 ----- -0.273 RESID 228 (M): 2.232 ----- ----- -1.927 ----- 0.113 RESID 229 (E): 3.560 -0.071 ----- -1.116 ----- 0.034 RESID 230 (G): 3.023 ----- ----- -0.802 ----- 0.664 RESID 231 (S): 0.682 0.575 ----- -1.770 ----- -0.084 RESID 233 (E): 0.285 0.203 ----- -1.336 ----- -0.190 RESID 234 (I): 2.603 ----- ----- 0.175 ----- -0.498 RESID 235 (K): 0.133 0.222 ----- -0.100 ----- 0.426 RESID 236 (S): -1.671 0.083 ----- -0.720 ----- -0.317 RESID 237 (K): -0.144 ----- ----- -1.025 ----- 0.293 RESID 238 (R): 0.764 -0.125 ----- 0.239 ----- 0.575 RESID 239 (R): 0.654 0.140 ----- -0.947 ----- 0.304 RESID 240 (Q): -0.831 ----- ----- -1.338 ----- 0.258 RESID 241 (F): 3.747 0.024 ----- -0.789 ----- 0.352 RESID 242 (H): -1.615 ----- ----- -1.005 ----- 0.385 RESID 243 (Q): -1.266 ----- ----- -0.537 ----- 0.267 RESID 244 (E): 0.210 -0.005 ----- -1.147 ----- -0.317 RESID 245 (I): 0.963 ----- ----- -0.660 ----- 0.411 RESID 246 (Q): 0.087 0.013 ----- -0.394 ----- 0.224 RESID 247 (S): 0.728 0.128 ----- -0.227 ----- 0.250 RESID 248 (R): 2.367 ----- ----- 0.399 ----- 0.558 RESID 249 (N): -4.544 0.156 ----- -0.676 ----- 0.218 RESID 250 (M): -0.020 0.181 ----- -1.342 ----- -0.294 RESID 251 (R): -2.483 -0.046 ----- -0.834 ----- -0.252 RESID 252 (E): -0.169 ----- ----- -1.015 ----- -0.866 RESID 253 (N): 0.143 0.133 ----- -0.606 ----- 0.276 RESID 254 (V): -1.976 ----- ----- 0.343 ----- 0.215 RESID 255 (K): -5.752 ----- ----- 1.343 ----- -0.602 RESID 256 (R): -4.614 0.213 ----- -1.895 ----- -0.842 RESID 257 (S): 5.011 -0.113 ----- 1.079 ----- -0.099 RESID 258 (S): -0.153 0.050 ----- -0.672 ----- -0.204 RESID 259 (V): 3.012 0.098 ----- -0.846 ----- 0.063 RESID 260 (V): 2.126 ----- ----- 0.472 ----- 0.432 RESID 261 (V): -1.936 -0.085 ----- -0.114 ----- -0.530 RESID 262 (A): 4.525 -0.001 ----- 0.153 ----- 0.533 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 52 Average Difference: -0.067 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 37 Average Difference: -0.107 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.970 ppm Count: 52 Average Difference: 0.548 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 52 Average Difference: -0.076 +/- 0.396 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 119.153 -1.930 RESID -2 (L): HA 4.230 4.230 4.400 -0.170 RESID -2 (L): CA 56.876 56.876 55.275 1.601 RESID -2 (L): H 8.057 8.057 7.970 0.087 RESID -1 (G): N 106.874 106.874 107.221 -0.347 RESID -1 (G): CA 46.612 46.612 45.224 1.388 RESID -1 (G): H 7.984 7.984 7.858 0.126 RESID 212 (K): N 118.975 118.975 121.562 -2.587 RESID 212 (K): HA 4.108 4.108 3.949 0.159 RESID 212 (K): CA 58.402 58.402 58.942 -0.540 RESID 212 (K): H 7.889 7.889 8.422 -0.533 RESID 213 (E): N 117.397 117.397 119.327 -1.930 RESID 213 (E): HA 4.234 4.234 4.046 0.188 RESID 213 (E): CA 56.825 56.825 59.377 -2.553 RESID 213 (E): H 7.706 7.706 7.647 0.059 RESID 214 (L): N 121.336 121.336 118.025 3.311 RESID 214 (L): HA 4.242 4.242 4.078 0.164 RESID 214 (L): CA 56.082 56.082 57.540 -1.458 RESID 214 (L): H 7.762 7.762 7.404 0.358 RESID 215 (K): N 119.288 119.288 120.399 -1.111 RESID 215 (K): CA 57.321 57.321 59.047 -1.726 RESID 215 (K): H 8.028 8.028 7.534 0.494 RESID 216 (M): N 118.857 118.857 116.621 2.236 RESID 216 (M): CA 55.769 55.769 54.851 0.918 RESID 216 (M): H 7.704 7.704 7.769 -0.065 RESID 217 (S): N 114.896 114.896 116.123 -1.227 RESID 217 (S): HA 4.712 4.712 4.405 0.307 RESID 217 (S): CA 57.381 57.381 58.073 -0.692 RESID 217 (S): H 7.976 7.976 7.747 0.229 RESID 218 (K): N 122.161 122.161 124.669 -2.508 RESID 218 (K): CA 59.747 59.747 59.775 -0.028 RESID 218 (K): H 8.340 8.340 7.978 0.362 RESID 219 (D): N 117.236 117.236 119.453 -2.217 RESID 219 (D): CA 56.885 56.885 56.546 0.339 RESID 219 (D): H 8.270 8.270 8.509 -0.239 RESID 220 (E): N 120.135 120.135 119.644 0.491 RESID 220 (E): HA 4.221 4.221 4.071 0.150 RESID 220 (E): CA 58.214 58.214 59.059 -0.845 RESID 220 (E): H 7.793 7.793 8.404 -0.611 RESID 221 (I): N 120.312 120.312 119.550 0.762 RESID 221 (I): HA 3.818 3.818 3.723 0.095 RESID 221 (I): CA 64.473 64.473 64.636 -0.163 RESID 221 (I): H 7.914 7.914 7.595 0.319 RESID 222 (K): N 119.364 119.364 119.482 -0.118 RESID 222 (K): HA 4.154 4.154 4.055 0.099 RESID 222 (K): CA 59.674 59.674 58.897 0.777 RESID 222 (K): H 8.023 8.023 7.854 0.169 RESID 223 (R): N 118.474 118.474 118.409 0.065 RESID 223 (R): HA 4.411 4.411 4.157 0.254 RESID 223 (R): CA 58.795 58.795 58.418 0.377 RESID 223 (R): H 7.745 7.745 7.527 0.218 RESID 224 (E): N 118.550 118.550 119.522 -0.972 RESID 224 (E): CA 58.213 58.213 58.956 -0.743 RESID 224 (E): H 8.204 8.204 7.794 0.410 RESID 225 (Y): N 119.626 119.626 120.171 -0.545 RESID 225 (Y): HA 4.252 4.252 4.264 -0.012 RESID 225 (Y): CA 61.040 61.040 60.183 0.857 RESID 225 (Y): H 8.333 8.333 7.431 0.902 RESID 226 (K): N 118.110 118.110 118.588 -0.478 RESID 226 (K): HA 3.958 3.958 3.998 -0.040 RESID 226 (K): CA 57.890 57.890 58.672 -0.782 RESID 226 (K): H 7.976 7.976 7.589 0.387 RESID 227 (E): N 117.719 117.719 116.073 1.646 RESID 227 (E): HA 4.188 4.188 4.194 -0.006 RESID 227 (E): CA 57.241 57.241 57.349 -0.108 RESID 227 (E): H 7.866 7.866 7.593 0.273 RESID 228 (M): N 119.119 119.119 118.428 0.691 RESID 228 (M): CA 56.556 56.556 57.423 -0.867 RESID 228 (M): H 7.683 7.683 7.321 0.362 RESID 229 (E): N 120.999 120.999 117.879 3.120 RESID 229 (E): HA 4.138 4.138 4.166 -0.028 RESID 229 (E): CA 57.153 57.153 56.853 0.299 RESID 229 (E): H 8.139 8.139 7.907 0.232 RESID 230 (G): N 108.965 108.965 109.087 -0.122 RESID 230 (G): CA 45.003 45.003 44.698 0.305 RESID 230 (G): H 8.123 8.123 7.753 0.370 RESID 231 (S): N 115.944 115.944 117.676 -1.732 RESID 231 (S): HA 4.771 4.771 4.560 0.211 RESID 231 (S): CA 56.111 56.111 58.938 -2.827 RESID 231 (S): H 7.931 7.931 8.263 -0.332 RESID 233 (E): N 119.071 119.071 124.634 -5.563 RESID 233 (E): HA 4.266 4.266 4.047 0.219 RESID 233 (E): CA 57.838 57.838 58.955 -1.117 RESID 233 (E): H 8.385 8.385 8.695 -0.310 RESID 234 (I): N 120.601 120.601 121.127 -0.526 RESID 234 (I): CA 63.303 63.303 64.675 -1.372 RESID 234 (I): H 7.773 7.773 7.899 -0.126 RESID 235 (K): N 120.451 120.451 120.184 0.267 RESID 235 (K): HA 4.209 4.209 4.006 0.203 RESID 235 (K): CA 59.121 59.121 59.630 -0.509 RESID 235 (K): H 8.020 8.020 8.239 -0.219 RESID 236 (S): N 113.609 113.609 115.356 -1.747 RESID 236 (S): HA 4.293 4.293 4.141 0.152 RESID 236 (S): CA 60.452 60.452 62.426 -1.974 RESID 236 (S): H 7.962 7.962 7.657 0.305 RESID 237 (K): N 122.074 122.074 121.603 0.471 RESID 237 (K): CA 57.883 57.883 59.588 -1.705 RESID 237 (K): H 7.919 7.919 7.611 0.308 RESID 238 (R): N 118.978 118.978 118.737 0.241 RESID 238 (R): HA 4.058 4.058 4.040 0.018 RESID 238 (R): CA 58.860 58.860 58.774 0.086 RESID 238 (R): H 8.138 8.138 7.701 0.437 RESID 239 (R): N 118.881 118.881 120.468 -1.587 RESID 239 (R): HA 4.143 4.143 4.209 -0.066 RESID 239 (R): CA 58.093 58.093 59.271 -1.178 RESID 239 (R): H 7.919 7.919 8.171 -0.252 RESID 240 (Q): N 119.222 119.222 118.021 1.201 RESID 240 (Q): CA 57.592 57.592 58.245 -0.653 RESID 240 (Q): H 8.014 8.014 8.024 -0.010 RESID 241 (F): N 120.243 120.243 122.000 -1.757 RESID 241 (F): HA 4.370 4.370 4.017 0.353 RESID 241 (F): CA 59.810 59.810 61.444 -1.634 RESID 241 (F): H 8.280 8.280 8.051 0.229 RESID 242 (H): N 117.219 117.219 116.157 1.062 RESID 242 (H): CA 57.801 57.801 59.645 -1.844 RESID 242 (H): H 8.457 8.457 7.818 0.639 RESID 243 (Q): N 118.125 118.125 119.936 -1.811 RESID 243 (Q): CA 57.882 57.882 58.635 -0.752 RESID 243 (Q): H 8.077 8.077 8.018 0.059 RESID 244 (E): N 119.972 119.972 120.010 -0.038 RESID 244 (E): HA 4.080 4.080 4.040 0.040 RESID 244 (E): CA 57.989 57.989 58.551 -0.562 RESID 244 (E): H 8.195 8.195 7.892 0.303 RESID 245 (I): N 119.490 119.490 119.051 0.439 RESID 245 (I): CA 63.401 63.401 64.625 -1.224 RESID 245 (I): H 8.004 8.004 7.276 0.728 RESID 246 (Q): N 120.075 120.075 120.081 -0.006 RESID 246 (Q): HA 4.277 4.277 3.969 0.308 RESID 246 (Q): CA 57.798 57.798 59.096 -1.298 RESID 246 (Q): H 8.045 8.045 7.999 0.046 RESID 247 (S): N 114.107 114.107 113.584 0.523 RESID 247 (S): HA 4.375 4.375 4.253 0.122 RESID 247 (S): CA 59.540 59.540 59.975 -0.435 RESID 247 (S): H 7.922 7.922 7.764 0.158 RESID 248 (R): N 120.466 120.466 121.212 -0.746 RESID 248 (R): CA 56.071 56.071 58.056 -1.985 RESID 248 (R): H 7.757 7.757 7.543 0.214 RESID 249 (N): N 117.681 117.681 112.606 5.075 RESID 249 (N): HA 4.748 4.748 4.792 -0.044 RESID 249 (N): CA 53.204 53.204 52.389 0.815 RESID 249 (N): H 8.178 8.178 7.801 0.377 RESID 250 (M): N 119.723 119.723 120.775 -1.052 RESID 250 (M): HA 4.262 4.262 4.229 0.033 RESID 250 (M): CA 58.246 58.246 58.167 0.079 RESID 250 (M): H 8.388 8.388 8.305 0.083 RESID 251 (R): N 117.005 117.005 118.559 -1.554 RESID 251 (R): HA 4.022 4.022 4.036 -0.014 RESID 251 (R): CA 58.358 58.358 58.708 -0.350 RESID 251 (R): H 8.207 8.207 8.372 -0.165 RESID 252 (E): N 117.352 117.352 119.531 -2.179 RESID 252 (E): CA 57.568 57.568 58.410 -0.842 RESID 252 (E): H 7.701 7.701 7.698 0.003 RESID 253 (N): N 116.356 116.356 115.254 1.102 RESID 253 (N): HA 4.700 4.700 4.523 0.177 RESID 253 (N): CA 54.255 54.255 54.038 0.217 RESID 253 (N): H 7.913 7.913 7.900 0.013 RESID 254 (V): N 118.438 118.438 121.306 -2.868 RESID 254 (V): CA 63.314 63.314 63.450 -0.136 RESID 254 (V): H 7.710 7.710 7.660 0.050 RESID 255 (K): N 122.175 122.175 123.918 -1.743 RESID 255 (K): CA 56.720 56.720 56.839 -0.119 RESID 255 (K): H 7.894 7.894 8.557 -0.663 RESID 256 (R): N 119.935 119.935 120.322 -0.387 RESID 256 (R): HA 4.318 4.318 4.459 -0.141 RESID 256 (R): CA 56.654 56.654 55.719 0.935 RESID 256 (R): H 7.944 7.944 8.108 -0.164 RESID 257 (S): N 114.974 114.974 116.714 -1.740 RESID 257 (S): HA 4.432 4.432 4.522 -0.090 RESID 257 (S): CA 58.820 58.820 57.261 1.559 RESID 257 (S): H 8.060 8.060 8.782 -0.722 RESID 258 (S): N 116.707 116.707 117.935 -1.228 RESID 258 (S): HA 4.475 4.475 4.445 0.030 RESID 258 (S): CA 58.688 58.688 59.956 -1.268 RESID 258 (S): H 8.095 8.095 8.305 -0.210 RESID 259 (V): N 120.429 120.429 122.282 -1.853 RESID 259 (V): HA 4.098 4.098 3.834 0.264 RESID 259 (V): CA 62.802 62.802 65.051 -2.249 RESID 259 (V): H 7.843 7.843 7.756 0.087 RESID 260 (V): N 122.090 122.090 119.171 2.919 RESID 260 (V): CA 62.470 62.470 63.797 -1.327 RESID 260 (V): H 7.891 7.891 7.850 0.041 RESID 261 (V): N 123.189 123.189 118.368 4.821 RESID 261 (V): HA 4.116 4.116 3.824 0.292 RESID 261 (V): CA 62.061 62.061 62.863 -0.802 RESID 261 (V): H 7.990 7.990 7.493 0.497 RESID 262 (A): N 128.015 128.015 128.565 -0.550 RESID 262 (A): HA 4.380 4.380 4.123 0.257 RESID 262 (A): CA 52.178 52.178 53.201 -1.023 RESID 262 (A): H 8.161 8.161 8.794 -0.633 N HA C CA CB H RESID -1 (G): -0.347 ----- ----- 1.388 ----- 0.126 RESID 212 (K): -2.587 0.159 ----- -0.540 ----- -0.533 RESID 213 (E): -1.930 0.188 ----- -2.553 ----- 0.059 RESID 214 (L): 3.311 0.164 ----- -1.458 ----- 0.358 RESID 215 (K): -1.111 ----- ----- -1.726 ----- 0.494 RESID 216 (M): 2.236 ----- ----- 0.918 ----- -0.065 RESID 217 (S): -1.227 0.307 ----- -0.692 ----- 0.229 RESID 218 (K): -2.508 ----- ----- -0.028 ----- 0.362 RESID 219 (D): -2.217 ----- ----- 0.339 ----- -0.239 RESID 220 (E): 0.491 0.150 ----- -0.845 ----- -0.611 RESID 221 (I): 0.762 0.095 ----- -0.163 ----- 0.319 RESID 222 (K): -0.118 0.099 ----- 0.777 ----- 0.169 RESID 223 (R): 0.065 0.254 ----- 0.377 ----- 0.218 RESID 224 (E): -0.972 ----- ----- -0.743 ----- 0.410 RESID 225 (Y): -0.545 -0.012 ----- 0.857 ----- 0.902 RESID 226 (K): -0.478 -0.040 ----- -0.782 ----- 0.387 RESID 227 (E): 1.646 -0.006 ----- -0.108 ----- 0.273 RESID 228 (M): 0.691 ----- ----- -0.867 ----- 0.362 RESID 229 (E): 3.120 -0.028 ----- 0.299 ----- 0.232 RESID 230 (G): -0.122 ----- ----- 0.305 ----- 0.370 RESID 231 (S): -1.732 0.211 ----- -2.827 ----- -0.332 RESID 233 (E): -5.563 0.219 ----- -1.117 ----- -0.310 RESID 234 (I): -0.526 ----- ----- -1.372 ----- -0.126 RESID 235 (K): 0.267 0.203 ----- -0.509 ----- -0.219 RESID 236 (S): -1.747 0.152 ----- -1.974 ----- 0.305 RESID 237 (K): 0.471 ----- ----- -1.705 ----- 0.308 RESID 238 (R): 0.241 0.018 ----- 0.086 ----- 0.437 RESID 239 (R): -1.587 -0.066 ----- -1.178 ----- -0.252 RESID 240 (Q): 1.201 ----- ----- -0.653 ----- -0.010 RESID 241 (F): -1.757 0.353 ----- -1.634 ----- 0.229 RESID 242 (H): 1.062 ----- ----- -1.844 ----- 0.639 RESID 243 (Q): -1.811 ----- ----- -0.752 ----- 0.059 RESID 244 (E): -0.038 0.040 ----- -0.562 ----- 0.303 RESID 245 (I): 0.439 ----- ----- -1.224 ----- 0.728 RESID 246 (Q): -0.006 0.308 ----- -1.298 ----- 0.046 RESID 247 (S): 0.523 0.122 ----- -0.435 ----- 0.158 RESID 248 (R): -0.746 ----- ----- -1.985 ----- 0.214 RESID 249 (N): 5.075 -0.044 ----- 0.815 ----- 0.377 RESID 250 (M): -1.052 0.033 ----- 0.079 ----- 0.083 RESID 251 (R): -1.554 -0.014 ----- -0.350 ----- -0.165 RESID 252 (E): -2.179 ----- ----- -0.842 ----- 0.003 RESID 253 (N): 1.102 0.177 ----- 0.217 ----- 0.013 RESID 254 (V): -2.868 ----- ----- -0.136 ----- 0.050 RESID 255 (K): -1.743 ----- ----- -0.119 ----- -0.663 RESID 256 (R): -0.387 -0.141 ----- 0.935 ----- -0.164 RESID 257 (S): -1.740 -0.090 ----- 1.559 ----- -0.722 RESID 258 (S): -1.228 0.030 ----- -1.268 ----- -0.210 RESID 259 (V): -1.853 0.264 ----- -2.249 ----- 0.087 RESID 260 (V): 2.919 ----- ----- -1.327 ----- 0.041 RESID 261 (V): 4.821 0.292 ----- -0.802 ----- 0.497 RESID 262 (A): -0.550 0.257 ----- -1.023 ----- -0.633 DATA CS_STAT_INFO N RMS: 1.942 ppm Count: 52 Average Difference: 0.314 +/- 1.936 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 37 Average Difference: -0.115 +/- 0.135 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 52 Average Difference: 0.560 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 52 Average Difference: -0.090 +/- 0.352 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 117.329 -0.106 RESID -2 (L): HA 4.230 4.230 3.975 0.255 RESID -2 (L): CA 56.876 56.876 55.246 1.629 RESID -2 (L): H 8.057 8.057 8.055 0.002 RESID -1 (G): N 106.874 106.874 104.938 1.936 RESID -1 (G): CA 46.612 46.612 45.364 1.248 RESID -1 (G): H 7.984 7.984 8.538 -0.554 RESID 212 (K): N 118.975 118.975 122.373 -3.398 RESID 212 (K): HA 4.108 4.108 3.942 0.166 RESID 212 (K): CA 58.402 58.402 59.452 -1.050 RESID 212 (K): H 7.889 7.889 8.404 -0.515 RESID 213 (E): N 117.397 117.397 117.459 -0.062 RESID 213 (E): HA 4.234 4.234 4.095 0.139 RESID 213 (E): CA 56.825 56.825 59.502 -2.677 RESID 213 (E): H 7.706 7.706 7.721 -0.015 RESID 214 (L): N 121.336 121.336 120.281 1.055 RESID 214 (L): HA 4.242 4.242 4.039 0.203 RESID 214 (L): CA 56.082 56.082 57.835 -1.753 RESID 214 (L): H 7.762 7.762 7.623 0.139 RESID 215 (K): N 119.288 119.288 119.399 -0.111 RESID 215 (K): CA 57.321 57.321 59.720 -2.399 RESID 215 (K): H 8.028 8.028 7.466 0.562 RESID 216 (M): N 118.857 118.857 119.541 -0.684 RESID 216 (M): CA 55.769 55.769 58.974 -3.205 RESID 216 (M): H 7.704 7.704 8.075 -0.371 RESID 217 (S): N 114.896 114.896 115.944 -1.048 RESID 217 (S): HA 4.712 4.712 4.171 0.541 RESID 217 (S): CA 57.381 57.381 61.496 -4.115 RESID 217 (S): H 7.976 7.976 8.059 -0.083 RESID 218 (K): N 122.161 122.161 122.029 0.132 RESID 218 (K): CA 59.747 59.747 59.583 0.164 RESID 218 (K): H 8.340 8.340 7.622 0.718 RESID 219 (D): N 117.236 117.236 119.015 -1.779 RESID 219 (D): CA 56.885 56.885 57.062 -0.177 RESID 219 (D): H 8.270 8.270 7.811 0.459 RESID 220 (E): N 120.135 120.135 120.554 -0.419 RESID 220 (E): HA 4.221 4.221 4.080 0.141 RESID 220 (E): CA 58.214 58.214 59.480 -1.266 RESID 220 (E): H 7.793 7.793 7.783 0.010 RESID 221 (I): N 120.312 120.312 116.254 4.058 RESID 221 (I): HA 3.818 3.818 3.846 -0.028 RESID 221 (I): CA 64.473 64.473 64.258 0.215 RESID 221 (I): H 7.914 7.914 7.888 0.026 RESID 222 (K): N 119.364 119.364 121.395 -2.031 RESID 222 (K): HA 4.154 4.154 3.960 0.194 RESID 222 (K): CA 59.674 59.674 59.945 -0.271 RESID 222 (K): H 8.023 8.023 7.835 0.188 RESID 223 (R): N 118.474 118.474 119.095 -0.621 RESID 223 (R): HA 4.411 4.411 4.036 0.375 RESID 223 (R): CA 58.795 58.795 59.501 -0.706 RESID 223 (R): H 7.745 7.745 7.731 0.014 RESID 224 (E): N 118.550 118.550 119.106 -0.556 RESID 224 (E): CA 58.213 58.213 59.228 -1.015 RESID 224 (E): H 8.204 8.204 7.620 0.584 RESID 225 (Y): N 119.626 119.626 120.829 -1.203 RESID 225 (Y): HA 4.252 4.252 4.188 0.064 RESID 225 (Y): CA 61.040 61.040 61.134 -0.094 RESID 225 (Y): H 8.333 8.333 7.916 0.417 RESID 226 (K): N 118.110 118.110 118.555 -0.445 RESID 226 (K): HA 3.958 3.958 3.846 0.112 RESID 226 (K): CA 57.890 57.890 58.681 -0.791 RESID 226 (K): H 7.976 7.976 7.770 0.206 RESID 227 (E): N 117.719 117.719 119.090 -1.371 RESID 227 (E): HA 4.188 4.188 4.069 0.119 RESID 227 (E): CA 57.241 57.241 58.810 -1.569 RESID 227 (E): H 7.866 7.866 7.861 0.005 RESID 228 (M): N 119.119 119.119 117.142 1.977 RESID 228 (M): CA 56.556 56.556 58.568 -2.012 RESID 228 (M): H 7.683 7.683 7.376 0.307 RESID 229 (E): N 120.999 120.999 115.570 5.429 RESID 229 (E): HA 4.138 4.138 4.103 0.035 RESID 229 (E): CA 57.153 57.153 56.433 0.720 RESID 229 (E): H 8.139 8.139 7.480 0.659 RESID 230 (G): N 108.965 108.965 109.765 -0.800 RESID 230 (G): CA 45.003 45.003 45.647 -0.644 RESID 230 (G): H 8.123 8.123 7.520 0.603 RESID 231 (S): N 115.944 115.944 115.854 0.090 RESID 231 (S): HA 4.771 4.771 4.577 0.194 RESID 231 (S): CA 56.111 56.111 59.553 -3.442 RESID 231 (S): H 7.931 7.931 8.501 -0.570 RESID 233 (E): N 119.071 119.071 122.011 -2.940 RESID 233 (E): HA 4.266 4.266 4.251 0.015 RESID 233 (E): CA 57.838 57.838 57.280 0.558 RESID 233 (E): H 8.385 8.385 8.702 -0.317 RESID 234 (I): N 120.601 120.601 121.092 -0.491 RESID 234 (I): CA 63.303 63.303 64.289 -0.986 RESID 234 (I): H 7.773 7.773 8.003 -0.230 RESID 235 (K): N 120.451 120.451 118.283 2.168 RESID 235 (K): HA 4.209 4.209 4.095 0.114 RESID 235 (K): CA 59.121 59.121 58.550 0.571 RESID 235 (K): H 8.020 8.020 8.523 -0.503 RESID 236 (S): N 113.609 113.609 116.610 -3.001 RESID 236 (S): HA 4.293 4.293 4.096 0.197 RESID 236 (S): CA 60.452 60.452 61.238 -0.786 RESID 236 (S): H 7.962 7.962 7.775 0.187 RESID 237 (K): N 122.074 122.074 120.744 1.330 RESID 237 (K): CA 57.883 57.883 58.264 -0.381 RESID 237 (K): H 7.919 7.919 7.707 0.212 RESID 238 (R): N 118.978 118.978 120.133 -1.155 RESID 238 (R): HA 4.058 4.058 4.223 -0.165 RESID 238 (R): CA 58.860 58.860 58.952 -0.091 RESID 238 (R): H 8.138 8.138 7.779 0.359 RESID 239 (R): N 118.881 118.881 119.218 -0.337 RESID 239 (R): HA 4.143 4.143 4.226 -0.083 RESID 239 (R): CA 58.093 58.093 58.901 -0.808 RESID 239 (R): H 7.919 7.919 7.694 0.225 RESID 240 (Q): N 119.222 119.222 118.969 0.253 RESID 240 (Q): CA 57.592 57.592 58.785 -1.193 RESID 240 (Q): H 8.014 8.014 7.777 0.237 RESID 241 (F): N 120.243 120.243 118.218 2.025 RESID 241 (F): HA 4.370 4.370 4.299 0.071 RESID 241 (F): CA 59.810 59.810 61.204 -1.394 RESID 241 (F): H 8.280 8.280 7.793 0.487 RESID 242 (H): N 117.219 117.219 118.942 -1.723 RESID 242 (H): CA 57.801 57.801 59.877 -2.076 RESID 242 (H): H 8.457 8.457 8.074 0.383 RESID 243 (Q): N 118.125 118.125 118.266 -0.141 RESID 243 (Q): CA 57.882 57.882 58.382 -0.500 RESID 243 (Q): H 8.077 8.077 7.780 0.297 RESID 244 (E): N 119.972 119.972 120.331 -0.359 RESID 244 (E): HA 4.080 4.080 4.065 0.015 RESID 244 (E): CA 57.989 57.989 58.890 -0.901 RESID 244 (E): H 8.195 8.195 8.425 -0.230 RESID 245 (I): N 119.490 119.490 119.253 0.237 RESID 245 (I): CA 63.401 63.401 65.037 -1.636 RESID 245 (I): H 8.004 8.004 7.396 0.608 RESID 246 (Q): N 120.075 120.075 117.231 2.844 RESID 246 (Q): HA 4.277 4.277 4.013 0.264 RESID 246 (Q): CA 57.798 57.798 58.007 -0.209 RESID 246 (Q): H 8.045 8.045 7.942 0.103 RESID 247 (S): N 114.107 114.107 116.018 -1.911 RESID 247 (S): HA 4.375 4.375 4.252 0.123 RESID 247 (S): CA 59.540 59.540 60.834 -1.294 RESID 247 (S): H 7.922 7.922 7.613 0.309 RESID 248 (R): N 120.466 120.466 120.404 0.062 RESID 248 (R): CA 56.071 56.071 55.299 0.772 RESID 248 (R): H 7.757 7.757 7.588 0.169 RESID 249 (N): N 117.681 117.681 118.275 -0.594 RESID 249 (N): HA 4.748 4.748 4.494 0.254 RESID 249 (N): CA 53.204 53.204 55.079 -1.875 RESID 249 (N): H 8.178 8.178 8.022 0.156 RESID 250 (M): N 119.723 119.723 117.906 1.817 RESID 250 (M): HA 4.262 4.262 4.215 0.047 RESID 250 (M): CA 58.246 58.246 58.977 -0.731 RESID 250 (M): H 8.388 8.388 7.816 0.572 RESID 251 (R): N 117.005 117.005 119.586 -2.581 RESID 251 (R): HA 4.022 4.022 4.094 -0.072 RESID 251 (R): CA 58.358 58.358 58.920 -0.562 RESID 251 (R): H 8.207 8.207 7.763 0.444 RESID 252 (E): N 117.352 117.352 117.236 0.116 RESID 252 (E): CA 57.568 57.568 57.414 0.154 RESID 252 (E): H 7.701 7.701 7.739 -0.038 RESID 253 (N): N 116.356 116.356 118.348 -1.992 RESID 253 (N): HA 4.700 4.700 4.503 0.198 RESID 253 (N): CA 54.255 54.255 55.013 -0.758 RESID 253 (N): H 7.913 7.913 7.483 0.430 RESID 254 (V): N 118.438 118.438 119.837 -1.399 RESID 254 (V): CA 63.314 63.314 63.584 -0.270 RESID 254 (V): H 7.710 7.710 7.839 -0.129 RESID 255 (K): N 122.175 122.175 123.381 -1.206 RESID 255 (K): CA 56.720 56.720 56.194 0.526 RESID 255 (K): H 7.894 7.894 8.419 -0.525 RESID 256 (R): N 119.935 119.935 121.243 -1.308 RESID 256 (R): HA 4.318 4.318 4.104 0.214 RESID 256 (R): CA 56.654 56.654 58.018 -1.364 RESID 256 (R): H 7.944 7.944 8.149 -0.205 RESID 257 (S): N 114.974 114.974 111.550 3.424 RESID 257 (S): HA 4.432 4.432 4.245 0.187 RESID 257 (S): CA 58.820 58.820 59.572 -0.752 RESID 257 (S): H 8.060 8.060 8.513 -0.453 RESID 258 (S): N 116.707 116.707 115.776 0.931 RESID 258 (S): HA 4.475 4.475 4.549 -0.074 RESID 258 (S): CA 58.688 58.688 58.851 -0.163 RESID 258 (S): H 8.095 8.095 8.200 -0.105 RESID 259 (V): N 120.429 120.429 122.048 -1.619 RESID 259 (V): HA 4.098 4.098 3.787 0.311 RESID 259 (V): CA 62.802 62.802 64.944 -2.142 RESID 259 (V): H 7.843 7.843 7.999 -0.156 RESID 260 (V): N 122.090 122.090 115.271 6.819 RESID 260 (V): CA 62.470 62.470 64.603 -2.133 RESID 260 (V): H 7.891 7.891 7.576 0.315 RESID 261 (V): N 123.189 123.189 115.764 7.425 RESID 261 (V): HA 4.116 4.116 3.932 0.184 RESID 261 (V): CA 62.061 62.061 64.216 -2.155 RESID 261 (V): H 7.990 7.990 7.459 0.531 RESID 262 (A): N 128.015 128.015 122.257 5.758 RESID 262 (A): HA 4.380 4.380 4.466 -0.086 RESID 262 (A): CA 52.178 52.178 51.066 1.112 RESID 262 (A): H 8.161 8.161 7.456 0.705 N HA C CA CB H RESID -1 (G): 1.936 ----- ----- 1.248 ----- -0.554 RESID 212 (K): -3.398 0.166 ----- -1.050 ----- -0.515 RESID 213 (E): -0.062 0.139 ----- -2.677 ----- -0.015 RESID 214 (L): 1.055 0.203 ----- -1.753 ----- 0.139 RESID 215 (K): -0.111 ----- ----- -2.399 ----- 0.562 RESID 216 (M): -0.684 ----- ----- -3.205 ----- -0.371 RESID 217 (S): -1.048 0.541 ----- -4.115 ----- -0.083 RESID 218 (K): 0.132 ----- ----- 0.164 ----- 0.718 RESID 219 (D): -1.779 ----- ----- -0.177 ----- 0.459 RESID 220 (E): -0.419 0.141 ----- -1.266 ----- 0.010 RESID 221 (I): 4.058 -0.028 ----- 0.215 ----- 0.026 RESID 222 (K): -2.031 0.194 ----- -0.271 ----- 0.188 RESID 223 (R): -0.621 0.375 ----- -0.706 ----- 0.014 RESID 224 (E): -0.556 ----- ----- -1.015 ----- 0.584 RESID 225 (Y): -1.203 0.064 ----- -0.094 ----- 0.417 RESID 226 (K): -0.445 0.112 ----- -0.791 ----- 0.206 RESID 227 (E): -1.371 0.119 ----- -1.569 ----- 0.005 RESID 228 (M): 1.977 ----- ----- -2.012 ----- 0.307 RESID 229 (E): 5.429 0.035 ----- 0.720 ----- 0.659 RESID 230 (G): -0.800 ----- ----- -0.644 ----- 0.603 RESID 231 (S): 0.090 0.194 ----- -3.442 ----- -0.570 RESID 233 (E): -2.940 0.015 ----- 0.558 ----- -0.317 RESID 234 (I): -0.491 ----- ----- -0.986 ----- -0.230 RESID 235 (K): 2.168 0.114 ----- 0.571 ----- -0.503 RESID 236 (S): -3.001 0.197 ----- -0.786 ----- 0.187 RESID 237 (K): 1.330 ----- ----- -0.381 ----- 0.212 RESID 238 (R): -1.155 -0.165 ----- -0.091 ----- 0.359 RESID 239 (R): -0.337 -0.083 ----- -0.808 ----- 0.225 RESID 240 (Q): 0.253 ----- ----- -1.193 ----- 0.237 RESID 241 (F): 2.025 0.071 ----- -1.394 ----- 0.487 RESID 242 (H): -1.723 ----- ----- -2.076 ----- 0.383 RESID 243 (Q): -0.141 ----- ----- -0.500 ----- 0.297 RESID 244 (E): -0.359 0.015 ----- -0.901 ----- -0.230 RESID 245 (I): 0.237 ----- ----- -1.636 ----- 0.608 RESID 246 (Q): 2.844 0.264 ----- -0.209 ----- 0.103 RESID 247 (S): -1.911 0.123 ----- -1.294 ----- 0.309 RESID 248 (R): 0.062 ----- ----- 0.772 ----- 0.169 RESID 249 (N): -0.594 0.254 ----- -1.875 ----- 0.156 RESID 250 (M): 1.817 0.047 ----- -0.731 ----- 0.572 RESID 251 (R): -2.581 -0.072 ----- -0.562 ----- 0.444 RESID 252 (E): 0.116 ----- ----- 0.154 ----- -0.038 RESID 253 (N): -1.992 0.198 ----- -0.758 ----- 0.430 RESID 254 (V): -1.399 ----- ----- -0.270 ----- -0.129 RESID 255 (K): -1.206 ----- ----- 0.526 ----- -0.525 RESID 256 (R): -1.308 0.214 ----- -1.364 ----- -0.205 RESID 257 (S): 3.424 0.187 ----- -0.752 ----- -0.453 RESID 258 (S): 0.931 -0.074 ----- -0.163 ----- -0.105 RESID 259 (V): -1.619 0.311 ----- -2.142 ----- -0.156 RESID 260 (V): 6.819 ----- ----- -2.133 ----- 0.315 RESID 261 (V): 7.425 0.184 ----- -2.155 ----- 0.531 RESID 262 (A): 5.758 -0.086 ----- 1.112 ----- 0.705 DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 52 Average Difference: -0.240 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 37 Average Difference: -0.130 +/- 0.138 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 52 Average Difference: 0.859 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 52 Average Difference: -0.128 +/- 0.362 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 124.045 -6.822 RESID -2 (L): HA 4.230 4.230 4.541 -0.311 RESID -2 (L): CA 56.876 56.876 55.401 1.475 RESID -2 (L): H 8.057 8.057 8.253 -0.196 RESID -1 (G): N 106.874 106.874 105.286 1.588 RESID -1 (G): CA 46.612 46.612 45.328 1.284 RESID -1 (G): H 7.984 7.984 8.296 -0.312 RESID 212 (K): N 118.975 118.975 122.360 -3.385 RESID 212 (K): HA 4.108 4.108 4.054 0.054 RESID 212 (K): CA 58.402 58.402 58.530 -0.128 RESID 212 (K): H 7.889 7.889 8.322 -0.433 RESID 213 (E): N 117.397 117.397 117.685 -0.288 RESID 213 (E): HA 4.234 4.234 4.101 0.133 RESID 213 (E): CA 56.825 56.825 57.298 -0.473 RESID 213 (E): H 7.706 7.706 7.655 0.051 RESID 214 (L): N 121.336 121.336 119.554 1.782 RESID 214 (L): HA 4.242 4.242 4.136 0.106 RESID 214 (L): CA 56.082 56.082 57.292 -1.210 RESID 214 (L): H 7.762 7.762 7.846 -0.084 RESID 215 (K): N 119.288 119.288 118.679 0.609 RESID 215 (K): CA 57.321 57.321 59.105 -1.784 RESID 215 (K): H 8.028 8.028 7.505 0.523 RESID 216 (M): N 118.857 118.857 118.421 0.436 RESID 216 (M): CA 55.769 55.769 55.415 0.354 RESID 216 (M): H 7.704 7.704 8.058 -0.354 RESID 217 (S): N 114.896 114.896 115.605 -0.709 RESID 217 (S): HA 4.712 4.712 4.093 0.619 RESID 217 (S): CA 57.381 57.381 60.602 -3.221 RESID 217 (S): H 7.976 7.976 7.896 0.079 RESID 218 (K): N 122.161 122.161 121.439 0.722 RESID 218 (K): CA 59.747 59.747 59.653 0.094 RESID 218 (K): H 8.340 8.340 7.388 0.952 RESID 219 (D): N 117.236 117.236 117.740 -0.504 RESID 219 (D): CA 56.885 56.885 56.755 0.130 RESID 219 (D): H 8.270 8.270 8.027 0.243 RESID 220 (E): N 120.135 120.135 120.845 -0.710 RESID 220 (E): HA 4.221 4.221 4.041 0.180 RESID 220 (E): CA 58.214 58.214 59.317 -1.103 RESID 220 (E): H 7.793 7.793 7.515 0.278 RESID 221 (I): N 120.312 120.312 116.479 3.833 RESID 221 (I): HA 3.818 3.818 3.760 0.058 RESID 221 (I): CA 64.473 64.473 64.684 -0.211 RESID 221 (I): H 7.914 7.914 7.796 0.118 RESID 222 (K): N 119.364 119.364 120.642 -1.278 RESID 222 (K): HA 4.154 4.154 4.015 0.139 RESID 222 (K): CA 59.674 59.674 59.725 -0.051 RESID 222 (K): H 8.023 8.023 7.411 0.612 RESID 223 (R): N 118.474 118.474 118.616 -0.142 RESID 223 (R): HA 4.411 4.411 4.107 0.304 RESID 223 (R): CA 58.795 58.795 58.765 0.030 RESID 223 (R): H 7.745 7.745 8.019 -0.274 RESID 224 (E): N 118.550 118.550 120.056 -1.506 RESID 224 (E): CA 58.213 58.213 59.142 -0.929 RESID 224 (E): H 8.204 8.204 7.827 0.377 RESID 225 (Y): N 119.626 119.626 120.345 -0.719 RESID 225 (Y): HA 4.252 4.252 4.140 0.112 RESID 225 (Y): CA 61.040 61.040 61.702 -0.662 RESID 225 (Y): H 8.333 8.333 7.655 0.678 RESID 226 (K): N 118.110 118.110 117.858 0.252 RESID 226 (K): HA 3.958 3.958 3.856 0.102 RESID 226 (K): CA 57.890 57.890 59.043 -1.153 RESID 226 (K): H 7.976 7.976 7.572 0.404 RESID 227 (E): N 117.719 117.719 119.144 -1.425 RESID 227 (E): HA 4.188 4.188 4.032 0.156 RESID 227 (E): CA 57.241 57.241 58.921 -1.680 RESID 227 (E): H 7.866 7.866 7.766 0.100 RESID 228 (M): N 119.119 119.119 116.769 2.350 RESID 228 (M): CA 56.556 56.556 57.406 -0.850 RESID 228 (M): H 7.683 7.683 7.549 0.134 RESID 229 (E): N 120.999 120.999 118.519 2.480 RESID 229 (E): HA 4.138 4.138 4.060 0.078 RESID 229 (E): CA 57.153 57.153 58.148 -0.995 RESID 229 (E): H 8.139 8.139 7.514 0.625 RESID 230 (G): N 108.965 108.965 107.386 1.579 RESID 230 (G): CA 45.003 45.003 45.255 -0.252 RESID 230 (G): H 8.123 8.123 8.154 -0.031 RESID 231 (S): N 115.944 115.944 115.449 0.495 RESID 231 (S): HA 4.771 4.771 4.686 0.085 RESID 231 (S): CA 56.111 56.111 56.026 0.085 RESID 231 (S): H 7.931 7.931 7.823 0.108 RESID 233 (E): N 119.071 119.071 120.850 -1.779 RESID 233 (E): HA 4.266 4.266 4.240 0.026 RESID 233 (E): CA 57.838 57.838 58.340 -0.502 RESID 233 (E): H 8.385 8.385 8.837 -0.452 RESID 234 (I): N 120.601 120.601 119.636 0.965 RESID 234 (I): CA 63.303 63.303 63.980 -0.677 RESID 234 (I): H 7.773 7.773 8.033 -0.260 RESID 235 (K): N 120.451 120.451 119.522 0.929 RESID 235 (K): HA 4.209 4.209 3.995 0.214 RESID 235 (K): CA 59.121 59.121 59.315 -0.194 RESID 235 (K): H 8.020 8.020 8.118 -0.098 RESID 236 (S): N 113.609 113.609 114.874 -1.265 RESID 236 (S): HA 4.293 4.293 4.157 0.136 RESID 236 (S): CA 60.452 60.452 61.503 -1.051 RESID 236 (S): H 7.962 7.962 7.763 0.199 RESID 237 (K): N 122.074 122.074 121.444 0.630 RESID 237 (K): CA 57.883 57.883 59.294 -1.411 RESID 237 (K): H 7.919 7.919 7.609 0.310 RESID 238 (R): N 118.978 118.978 117.594 1.384 RESID 238 (R): HA 4.058 4.058 4.214 -0.156 RESID 238 (R): CA 58.860 58.860 59.112 -0.252 RESID 238 (R): H 8.138 8.138 7.593 0.545 RESID 239 (R): N 118.881 118.881 120.599 -1.718 RESID 239 (R): HA 4.143 4.143 3.989 0.154 RESID 239 (R): CA 58.093 58.093 59.220 -1.127 RESID 239 (R): H 7.919 7.919 7.711 0.208 RESID 240 (Q): N 119.222 119.222 119.362 -0.140 RESID 240 (Q): CA 57.592 57.592 58.591 -0.999 RESID 240 (Q): H 8.014 8.014 7.884 0.130 RESID 241 (F): N 120.243 120.243 118.664 1.579 RESID 241 (F): HA 4.370 4.370 4.321 0.049 RESID 241 (F): CA 59.810 59.810 60.683 -0.873 RESID 241 (F): H 8.280 8.280 8.087 0.193 RESID 242 (H): N 117.219 117.219 118.495 -1.276 RESID 242 (H): CA 57.801 57.801 58.110 -0.309 RESID 242 (H): H 8.457 8.457 9.083 -0.626 RESID 243 (Q): N 118.125 118.125 119.199 -1.074 RESID 243 (Q): CA 57.882 57.882 58.140 -0.258 RESID 243 (Q): H 8.077 8.077 7.735 0.342 RESID 244 (E): N 119.972 119.972 119.382 0.590 RESID 244 (E): HA 4.080 4.080 4.146 -0.066 RESID 244 (E): CA 57.989 57.989 59.044 -1.055 RESID 244 (E): H 8.195 8.195 8.603 -0.408 RESID 245 (I): N 119.490 119.490 119.436 0.054 RESID 245 (I): CA 63.401 63.401 64.647 -1.246 RESID 245 (I): H 8.004 8.004 7.236 0.768 RESID 246 (Q): N 120.075 120.075 117.899 2.176 RESID 246 (Q): HA 4.277 4.277 4.023 0.254 RESID 246 (Q): CA 57.798 57.798 58.634 -0.836 RESID 246 (Q): H 8.045 8.045 7.761 0.284 RESID 247 (S): N 114.107 114.107 116.375 -2.268 RESID 247 (S): HA 4.375 4.375 4.192 0.183 RESID 247 (S): CA 59.540 59.540 60.924 -1.384 RESID 247 (S): H 7.922 7.922 7.709 0.213 RESID 248 (R): N 120.466 120.466 119.381 1.085 RESID 248 (R): CA 56.071 56.071 57.965 -1.894 RESID 248 (R): H 7.757 7.757 7.514 0.243 RESID 249 (N): N 117.681 117.681 120.034 -2.353 RESID 249 (N): HA 4.748 4.748 4.624 0.124 RESID 249 (N): CA 53.204 53.204 52.970 0.234 RESID 249 (N): H 8.178 8.178 7.882 0.296 RESID 250 (M): N 119.723 119.723 119.576 0.147 RESID 250 (M): HA 4.262 4.262 4.218 0.044 RESID 250 (M): CA 58.246 58.246 57.933 0.313 RESID 250 (M): H 8.388 8.388 8.480 -0.092 RESID 251 (R): N 117.005 117.005 118.070 -1.065 RESID 251 (R): HA 4.022 4.022 4.015 0.007 RESID 251 (R): CA 58.358 58.358 58.000 0.358 RESID 251 (R): H 8.207 8.207 8.079 0.128 RESID 252 (E): N 117.352 117.352 120.479 -3.127 RESID 252 (E): CA 57.568 57.568 58.881 -1.313 RESID 252 (E): H 7.701 7.701 7.670 0.031 RESID 253 (N): N 116.356 116.356 118.394 -2.038 RESID 253 (N): HA 4.700 4.700 4.473 0.227 RESID 253 (N): CA 54.255 54.255 55.701 -1.446 RESID 253 (N): H 7.913 7.913 7.892 0.021 RESID 254 (V): N 118.438 118.438 118.375 0.063 RESID 254 (V): CA 63.314 63.314 64.902 -1.588 RESID 254 (V): H 7.710 7.710 7.494 0.216 RESID 255 (K): N 122.175 122.175 118.803 3.372 RESID 255 (K): CA 56.720 56.720 58.637 -1.917 RESID 255 (K): H 7.894 7.894 7.383 0.511 RESID 256 (R): N 119.935 119.935 115.251 4.684 RESID 256 (R): HA 4.318 4.318 4.363 -0.045 RESID 256 (R): CA 56.654 56.654 56.978 -0.324 RESID 256 (R): H 7.944 7.944 8.356 -0.412 RESID 257 (S): N 114.974 114.974 113.061 1.913 RESID 257 (S): HA 4.432 4.432 4.701 -0.269 RESID 257 (S): CA 58.820 58.820 57.747 1.073 RESID 257 (S): H 8.060 8.060 8.063 -0.003 RESID 258 (S): N 116.707 116.707 114.573 2.134 RESID 258 (S): HA 4.475 4.475 4.117 0.358 RESID 258 (S): CA 58.688 58.688 59.085 -0.397 RESID 258 (S): H 8.095 8.095 8.051 0.044 RESID 259 (V): N 120.429 120.429 117.447 2.982 RESID 259 (V): HA 4.098 4.098 3.783 0.315 RESID 259 (V): CA 62.802 62.802 64.508 -1.706 RESID 259 (V): H 7.843 7.843 8.322 -0.479 RESID 260 (V): N 122.090 122.090 116.519 5.571 RESID 260 (V): CA 62.470 62.470 60.361 2.109 RESID 260 (V): H 7.891 7.891 7.576 0.315 RESID 261 (V): N 123.189 123.189 121.945 1.244 RESID 261 (V): HA 4.116 4.116 4.570 -0.454 RESID 261 (V): CA 62.061 62.061 62.132 -0.071 RESID 261 (V): H 7.990 7.990 8.285 -0.295 RESID 262 (A): N 128.015 128.015 128.431 -0.416 RESID 262 (A): HA 4.380 4.380 4.542 -0.162 RESID 262 (A): CA 52.178 52.178 52.514 -0.336 RESID 262 (A): H 8.161 8.161 8.506 -0.345 N HA C CA CB H RESID -1 (G): 1.588 ----- ----- 1.284 ----- -0.312 RESID 212 (K): -3.385 0.054 ----- -0.128 ----- -0.433 RESID 213 (E): -0.288 0.133 ----- -0.473 ----- 0.051 RESID 214 (L): 1.782 0.106 ----- -1.210 ----- -0.084 RESID 215 (K): 0.609 ----- ----- -1.784 ----- 0.523 RESID 216 (M): 0.436 ----- ----- 0.354 ----- -0.354 RESID 217 (S): -0.709 0.619 ----- -3.221 ----- 0.079 RESID 218 (K): 0.722 ----- ----- 0.094 ----- 0.952 RESID 219 (D): -0.504 ----- ----- 0.130 ----- 0.243 RESID 220 (E): -0.710 0.180 ----- -1.103 ----- 0.278 RESID 221 (I): 3.833 0.058 ----- -0.211 ----- 0.118 RESID 222 (K): -1.278 0.139 ----- -0.051 ----- 0.612 RESID 223 (R): -0.142 0.304 ----- 0.030 ----- -0.274 RESID 224 (E): -1.506 ----- ----- -0.929 ----- 0.377 RESID 225 (Y): -0.719 0.112 ----- -0.662 ----- 0.678 RESID 226 (K): 0.252 0.102 ----- -1.153 ----- 0.404 RESID 227 (E): -1.425 0.156 ----- -1.680 ----- 0.100 RESID 228 (M): 2.350 ----- ----- -0.850 ----- 0.134 RESID 229 (E): 2.480 0.078 ----- -0.995 ----- 0.625 RESID 230 (G): 1.579 ----- ----- -0.252 ----- -0.031 RESID 231 (S): 0.495 0.085 ----- 0.085 ----- 0.108 RESID 233 (E): -1.779 0.026 ----- -0.502 ----- -0.452 RESID 234 (I): 0.965 ----- ----- -0.677 ----- -0.260 RESID 235 (K): 0.929 0.214 ----- -0.194 ----- -0.098 RESID 236 (S): -1.265 0.136 ----- -1.051 ----- 0.199 RESID 237 (K): 0.630 ----- ----- -1.411 ----- 0.310 RESID 238 (R): 1.384 -0.156 ----- -0.252 ----- 0.545 RESID 239 (R): -1.718 0.154 ----- -1.127 ----- 0.208 RESID 240 (Q): -0.140 ----- ----- -0.999 ----- 0.130 RESID 241 (F): 1.579 0.049 ----- -0.873 ----- 0.193 RESID 242 (H): -1.276 ----- ----- -0.309 ----- -0.626 RESID 243 (Q): -1.074 ----- ----- -0.258 ----- 0.342 RESID 244 (E): 0.590 -0.066 ----- -1.055 ----- -0.408 RESID 245 (I): 0.054 ----- ----- -1.246 ----- 0.768 RESID 246 (Q): 2.176 0.254 ----- -0.836 ----- 0.284 RESID 247 (S): -2.268 0.183 ----- -1.384 ----- 0.213 RESID 248 (R): 1.085 ----- ----- -1.894 ----- 0.243 RESID 249 (N): -2.353 0.124 ----- 0.234 ----- 0.296 RESID 250 (M): 0.147 0.044 ----- 0.313 ----- -0.092 RESID 251 (R): -1.065 0.007 ----- 0.358 ----- 0.128 RESID 252 (E): -3.127 ----- ----- -1.313 ----- 0.031 RESID 253 (N): -2.038 0.227 ----- -1.446 ----- 0.021 RESID 254 (V): 0.063 ----- ----- -1.588 ----- 0.216 RESID 255 (K): 3.372 ----- ----- -1.917 ----- 0.511 RESID 256 (R): 4.684 -0.045 ----- -0.324 ----- -0.412 RESID 257 (S): 1.913 -0.269 ----- 1.073 ----- -0.003 RESID 258 (S): 2.134 0.358 ----- -0.397 ----- 0.044 RESID 259 (V): 2.982 0.315 ----- -1.706 ----- -0.479 RESID 260 (V): 5.571 ----- ----- 2.109 ----- 0.315 RESID 261 (V): 1.244 -0.454 ----- -0.071 ----- -0.295 RESID 262 (A): -0.416 -0.162 ----- -0.336 ----- -0.345 DATA CS_STAT_INFO N RMS: 2.122 ppm Count: 52 Average Difference: -0.223 +/- 2.130 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 37 Average Difference: -0.075 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 52 Average Difference: 0.583 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 52 Average Difference: -0.099 +/- 0.352 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 116.206 1.017 RESID -2 (L): HA 4.230 4.230 3.992 0.238 RESID -2 (L): CA 56.876 56.876 54.446 2.430 RESID -2 (L): H 8.057 8.057 7.811 0.246 RESID -1 (G): N 106.874 106.874 105.231 1.643 RESID -1 (G): CA 46.612 46.612 45.861 0.751 RESID -1 (G): H 7.984 7.984 8.468 -0.484 RESID 212 (K): N 118.975 118.975 121.418 -2.443 RESID 212 (K): HA 4.108 4.108 4.051 0.057 RESID 212 (K): CA 58.402 58.402 58.453 -0.051 RESID 212 (K): H 7.889 7.889 8.071 -0.182 RESID 213 (E): N 117.397 117.397 119.115 -1.718 RESID 213 (E): HA 4.234 4.234 3.998 0.236 RESID 213 (E): CA 56.825 56.825 59.151 -2.326 RESID 213 (E): H 7.706 7.706 8.007 -0.301 RESID 214 (L): N 121.336 121.336 118.138 3.198 RESID 214 (L): HA 4.242 4.242 4.069 0.173 RESID 214 (L): CA 56.082 56.082 57.384 -1.302 RESID 214 (L): H 7.762 7.762 7.490 0.272 RESID 215 (K): N 119.288 119.288 121.369 -2.081 RESID 215 (K): CA 57.321 57.321 58.571 -1.250 RESID 215 (K): H 8.028 8.028 7.947 0.081 RESID 216 (M): N 118.857 118.857 115.297 3.560 RESID 216 (M): CA 55.769 55.769 54.478 1.291 RESID 216 (M): H 7.704 7.704 7.567 0.137 RESID 217 (S): N 114.896 114.896 118.287 -3.391 RESID 217 (S): HA 4.712 4.712 4.417 0.295 RESID 217 (S): CA 57.381 57.381 59.408 -2.027 RESID 217 (S): H 7.976 7.976 7.616 0.360 RESID 218 (K): N 122.161 122.161 126.866 -4.705 RESID 218 (K): CA 59.747 59.747 58.859 0.888 RESID 218 (K): H 8.340 8.340 8.812 -0.472 RESID 219 (D): N 117.236 117.236 119.409 -2.173 RESID 219 (D): CA 56.885 56.885 56.998 -0.113 RESID 219 (D): H 8.270 8.270 7.954 0.316 RESID 220 (E): N 120.135 120.135 119.940 0.195 RESID 220 (E): HA 4.221 4.221 4.026 0.195 RESID 220 (E): CA 58.214 58.214 58.638 -0.424 RESID 220 (E): H 7.793 7.793 7.627 0.166 RESID 221 (I): N 120.312 120.312 120.520 -0.208 RESID 221 (I): HA 3.818 3.818 3.723 0.095 RESID 221 (I): CA 64.473 64.473 63.993 0.480 RESID 221 (I): H 7.914 7.914 7.467 0.447 RESID 222 (K): N 119.364 119.364 119.353 0.011 RESID 222 (K): HA 4.154 4.154 3.985 0.169 RESID 222 (K): CA 59.674 59.674 60.374 -0.700 RESID 222 (K): H 8.023 8.023 8.187 -0.164 RESID 223 (R): N 118.474 118.474 118.995 -0.521 RESID 223 (R): HA 4.411 4.411 4.070 0.341 RESID 223 (R): CA 58.795 58.795 59.478 -0.683 RESID 223 (R): H 7.745 7.745 7.625 0.120 RESID 224 (E): N 118.550 118.550 119.903 -1.353 RESID 224 (E): CA 58.213 58.213 58.645 -0.432 RESID 224 (E): H 8.204 8.204 7.796 0.408 RESID 225 (Y): N 119.626 119.626 121.702 -2.076 RESID 225 (Y): HA 4.252 4.252 4.162 0.090 RESID 225 (Y): CA 61.040 61.040 61.464 -0.424 RESID 225 (Y): H 8.333 8.333 8.083 0.250 RESID 226 (K): N 118.110 118.110 119.979 -1.869 RESID 226 (K): HA 3.958 3.958 3.834 0.124 RESID 226 (K): CA 57.890 57.890 59.739 -1.849 RESID 226 (K): H 7.976 7.976 7.772 0.204 RESID 227 (E): N 117.719 117.719 118.943 -1.224 RESID 227 (E): HA 4.188 4.188 3.963 0.225 RESID 227 (E): CA 57.241 57.241 58.944 -1.703 RESID 227 (E): H 7.866 7.866 7.681 0.185 RESID 228 (M): N 119.119 119.119 118.418 0.701 RESID 228 (M): CA 56.556 56.556 58.365 -1.809 RESID 228 (M): H 7.683 7.683 8.051 -0.368 RESID 229 (E): N 120.999 120.999 118.442 2.557 RESID 229 (E): HA 4.138 4.138 4.045 0.093 RESID 229 (E): CA 57.153 57.153 57.104 0.049 RESID 229 (E): H 8.139 8.139 7.723 0.416 RESID 230 (G): N 108.965 108.965 107.049 1.916 RESID 230 (G): CA 45.003 45.003 45.016 -0.013 RESID 230 (G): H 8.123 8.123 7.501 0.622 RESID 231 (S): N 115.944 115.944 119.104 -3.160 RESID 231 (S): HA 4.771 4.771 4.707 0.064 RESID 231 (S): CA 56.111 56.111 56.231 -0.120 RESID 231 (S): H 7.931 7.931 8.016 -0.085 RESID 233 (E): N 119.071 119.071 121.556 -2.485 RESID 233 (E): HA 4.266 4.266 4.180 0.086 RESID 233 (E): CA 57.838 57.838 58.132 -0.293 RESID 233 (E): H 8.385 8.385 8.878 -0.493 RESID 234 (I): N 120.601 120.601 121.532 -0.931 RESID 234 (I): CA 63.303 63.303 63.373 -0.070 RESID 234 (I): H 7.773 7.773 8.044 -0.271 RESID 235 (K): N 120.451 120.451 118.308 2.143 RESID 235 (K): HA 4.209 4.209 3.982 0.227 RESID 235 (K): CA 59.121 59.121 59.341 -0.220 RESID 235 (K): H 8.020 8.020 7.692 0.328 RESID 236 (S): N 113.609 113.609 116.310 -2.701 RESID 236 (S): HA 4.293 4.293 4.217 0.076 RESID 236 (S): CA 60.452 60.452 61.153 -0.701 RESID 236 (S): H 7.962 7.962 7.993 -0.031 RESID 237 (K): N 122.074 122.074 120.915 1.159 RESID 237 (K): CA 57.883 57.883 58.623 -0.740 RESID 237 (K): H 7.919 7.919 7.553 0.366 RESID 238 (R): N 118.978 118.978 118.722 0.256 RESID 238 (R): HA 4.058 4.058 4.246 -0.188 RESID 238 (R): CA 58.860 58.860 59.618 -0.758 RESID 238 (R): H 8.138 8.138 7.824 0.314 RESID 239 (R): N 118.881 118.881 117.916 0.965 RESID 239 (R): HA 4.143 4.143 4.124 0.019 RESID 239 (R): CA 58.093 58.093 58.843 -0.750 RESID 239 (R): H 7.919 7.919 7.618 0.301 RESID 240 (Q): N 119.222 119.222 118.469 0.753 RESID 240 (Q): CA 57.592 57.592 58.399 -0.807 RESID 240 (Q): H 8.014 8.014 7.664 0.350 RESID 241 (F): N 120.243 120.243 118.275 1.968 RESID 241 (F): HA 4.370 4.370 4.285 0.085 RESID 241 (F): CA 59.810 59.810 61.302 -1.492 RESID 241 (F): H 8.280 8.280 7.673 0.607 RESID 242 (H): N 117.219 117.219 119.712 -2.493 RESID 242 (H): CA 57.801 57.801 59.685 -1.884 RESID 242 (H): H 8.457 8.457 8.425 0.032 RESID 243 (Q): N 118.125 118.125 119.568 -1.443 RESID 243 (Q): CA 57.882 57.882 58.745 -0.863 RESID 243 (Q): H 8.077 8.077 8.286 -0.209 RESID 244 (E): N 119.972 119.972 119.527 0.445 RESID 244 (E): HA 4.080 4.080 4.038 0.042 RESID 244 (E): CA 57.989 57.989 58.480 -0.491 RESID 244 (E): H 8.195 8.195 7.664 0.531 RESID 245 (I): N 119.490 119.490 120.972 -1.482 RESID 245 (I): CA 63.401 63.401 63.239 0.162 RESID 245 (I): H 8.004 8.004 7.543 0.461 RESID 246 (Q): N 120.075 120.075 119.491 0.584 RESID 246 (Q): HA 4.277 4.277 4.065 0.212 RESID 246 (Q): CA 57.798 57.798 58.475 -0.677 RESID 246 (Q): H 8.045 8.045 7.879 0.166 RESID 247 (S): N 114.107 114.107 114.367 -0.260 RESID 247 (S): HA 4.375 4.375 4.174 0.201 RESID 247 (S): CA 59.540 59.540 60.481 -0.941 RESID 247 (S): H 7.922 7.922 7.624 0.298 RESID 248 (R): N 120.466 120.466 121.158 -0.692 RESID 248 (R): CA 56.071 56.071 58.286 -2.215 RESID 248 (R): H 7.757 7.757 7.702 0.055 RESID 249 (N): N 117.681 117.681 118.588 -0.907 RESID 249 (N): HA 4.748 4.748 4.594 0.154 RESID 249 (N): CA 53.204 53.204 52.970 0.234 RESID 249 (N): H 8.178 8.178 7.821 0.358 RESID 250 (M): N 119.723 119.723 122.547 -2.824 RESID 250 (M): HA 4.262 4.262 4.065 0.197 RESID 250 (M): CA 58.246 58.246 59.785 -1.539 RESID 250 (M): H 8.388 8.388 7.760 0.628 RESID 251 (R): N 117.005 117.005 117.851 -0.846 RESID 251 (R): HA 4.022 4.022 4.014 0.008 RESID 251 (R): CA 58.358 58.358 58.733 -0.375 RESID 251 (R): H 8.207 8.207 8.324 -0.117 RESID 252 (E): N 117.352 117.352 117.690 -0.338 RESID 252 (E): CA 57.568 57.568 58.083 -0.515 RESID 252 (E): H 7.701 7.701 7.918 -0.217 RESID 253 (N): N 116.356 116.356 115.702 0.654 RESID 253 (N): HA 4.700 4.700 4.567 0.133 RESID 253 (N): CA 54.255 54.255 54.859 -0.604 RESID 253 (N): H 7.913 7.913 7.422 0.491 RESID 254 (V): N 118.438 118.438 118.522 -0.084 RESID 254 (V): CA 63.314 63.314 61.869 1.445 RESID 254 (V): H 7.710 7.710 7.481 0.229 RESID 255 (K): N 122.175 122.175 125.589 -3.414 RESID 255 (K): CA 56.720 56.720 57.001 -0.281 RESID 255 (K): H 7.894 7.894 8.362 -0.468 RESID 256 (R): N 119.935 119.935 123.547 -3.612 RESID 256 (R): HA 4.318 4.318 4.132 0.186 RESID 256 (R): CA 56.654 56.654 58.337 -1.683 RESID 256 (R): H 7.944 7.944 8.881 -0.937 RESID 257 (S): N 114.974 114.974 114.538 0.436 RESID 257 (S): HA 4.432 4.432 4.268 0.164 RESID 257 (S): CA 58.820 58.820 60.802 -1.982 RESID 257 (S): H 8.060 8.060 8.227 -0.167 RESID 258 (S): N 116.707 116.707 115.677 1.030 RESID 258 (S): HA 4.475 4.475 4.290 0.185 RESID 258 (S): CA 58.688 58.688 59.525 -0.837 RESID 258 (S): H 8.095 8.095 7.545 0.550 RESID 259 (V): N 120.429 120.429 120.893 -0.464 RESID 259 (V): HA 4.098 4.098 3.776 0.322 RESID 259 (V): CA 62.802 62.802 62.350 0.452 RESID 259 (V): H 7.843 7.843 7.527 0.316 RESID 260 (V): N 122.090 122.090 117.579 4.511 RESID 260 (V): CA 62.470 62.470 63.205 -0.735 RESID 260 (V): H 7.891 7.891 8.249 -0.358 RESID 261 (V): N 123.189 123.189 123.972 -0.783 RESID 261 (V): HA 4.116 4.116 3.814 0.302 RESID 261 (V): CA 62.061 62.061 63.734 -1.673 RESID 261 (V): H 7.990 7.990 8.023 -0.033 RESID 262 (A): N 128.015 128.015 123.039 4.976 RESID 262 (A): HA 4.380 4.380 4.189 0.191 RESID 262 (A): CA 52.178 52.178 52.520 -0.342 RESID 262 (A): H 8.161 8.161 8.218 -0.057 N HA C CA CB H RESID -1 (G): 1.643 ----- ----- 0.751 ----- -0.484 RESID 212 (K): -2.443 0.057 ----- -0.051 ----- -0.182 RESID 213 (E): -1.718 0.236 ----- -2.326 ----- -0.301 RESID 214 (L): 3.198 0.173 ----- -1.302 ----- 0.272 RESID 215 (K): -2.081 ----- ----- -1.250 ----- 0.081 RESID 216 (M): 3.560 ----- ----- 1.291 ----- 0.137 RESID 217 (S): -3.391 0.295 ----- -2.027 ----- 0.360 RESID 218 (K): -4.705 ----- ----- 0.888 ----- -0.472 RESID 219 (D): -2.173 ----- ----- -0.113 ----- 0.316 RESID 220 (E): 0.195 0.195 ----- -0.424 ----- 0.166 RESID 221 (I): -0.208 0.095 ----- 0.480 ----- 0.447 RESID 222 (K): 0.011 0.169 ----- -0.700 ----- -0.164 RESID 223 (R): -0.521 0.341 ----- -0.683 ----- 0.120 RESID 224 (E): -1.353 ----- ----- -0.432 ----- 0.408 RESID 225 (Y): -2.076 0.090 ----- -0.424 ----- 0.250 RESID 226 (K): -1.869 0.124 ----- -1.849 ----- 0.204 RESID 227 (E): -1.224 0.225 ----- -1.703 ----- 0.185 RESID 228 (M): 0.701 ----- ----- -1.809 ----- -0.368 RESID 229 (E): 2.557 0.093 ----- 0.049 ----- 0.416 RESID 230 (G): 1.916 ----- ----- -0.013 ----- 0.622 RESID 231 (S): -3.160 0.064 ----- -0.120 ----- -0.085 RESID 233 (E): -2.485 0.086 ----- -0.293 ----- -0.493 RESID 234 (I): -0.931 ----- ----- -0.070 ----- -0.271 RESID 235 (K): 2.143 0.227 ----- -0.220 ----- 0.328 RESID 236 (S): -2.701 0.076 ----- -0.701 ----- -0.031 RESID 237 (K): 1.159 ----- ----- -0.740 ----- 0.366 RESID 238 (R): 0.256 -0.188 ----- -0.758 ----- 0.314 RESID 239 (R): 0.965 0.019 ----- -0.750 ----- 0.301 RESID 240 (Q): 0.753 ----- ----- -0.807 ----- 0.350 RESID 241 (F): 1.968 0.085 ----- -1.492 ----- 0.607 RESID 242 (H): -2.493 ----- ----- -1.884 ----- 0.032 RESID 243 (Q): -1.443 ----- ----- -0.863 ----- -0.209 RESID 244 (E): 0.445 0.042 ----- -0.491 ----- 0.531 RESID 245 (I): -1.482 ----- ----- 0.162 ----- 0.461 RESID 246 (Q): 0.584 0.212 ----- -0.677 ----- 0.166 RESID 247 (S): -0.260 0.201 ----- -0.941 ----- 0.298 RESID 248 (R): -0.692 ----- ----- -2.215 ----- 0.055 RESID 249 (N): -0.907 0.154 ----- 0.234 ----- 0.358 RESID 250 (M): -2.824 0.197 ----- -1.539 ----- 0.628 RESID 251 (R): -0.846 0.008 ----- -0.375 ----- -0.117 RESID 252 (E): -0.338 ----- ----- -0.515 ----- -0.217 RESID 253 (N): 0.654 0.133 ----- -0.604 ----- 0.491 RESID 254 (V): -0.084 ----- ----- 1.445 ----- 0.229 RESID 255 (K): -3.414 ----- ----- -0.281 ----- -0.468 RESID 256 (R): -3.612 0.186 ----- -1.683 ----- -0.937 RESID 257 (S): 0.436 0.164 ----- -1.982 ----- -0.167 RESID 258 (S): 1.030 0.185 ----- -0.837 ----- 0.550 RESID 259 (V): -0.464 0.322 ----- 0.452 ----- 0.316 RESID 260 (V): 4.511 ----- ----- -0.735 ----- -0.358 RESID 261 (V): -0.783 0.302 ----- -1.673 ----- -0.033 RESID 262 (A): 4.976 0.191 ----- -0.342 ----- -0.057 DATA CS_STAT_INFO N RMS: 2.102 ppm Count: 52 Average Difference: 0.346 +/- 2.093 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 37 Average Difference: -0.149 +/- 0.103 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 52 Average Difference: 0.587 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 52 Average Difference: -0.100 +/- 0.348 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 121.349 -4.126 RESID -2 (L): HA 4.230 4.230 4.360 -0.130 RESID -2 (L): CA 56.876 56.876 54.832 2.044 RESID -2 (L): H 8.057 8.057 7.669 0.388 RESID -1 (G): N 106.874 106.874 110.994 -4.120 RESID -1 (G): CA 46.612 46.612 45.491 1.121 RESID -1 (G): H 7.984 7.984 8.762 -0.778 RESID 212 (K): N 118.975 118.975 121.944 -2.969 RESID 212 (K): HA 4.108 4.108 3.988 0.120 RESID 212 (K): CA 58.402 58.402 58.605 -0.203 RESID 212 (K): H 7.889 7.889 8.220 -0.331 RESID 213 (E): N 117.397 117.397 119.386 -1.989 RESID 213 (E): HA 4.234 4.234 4.073 0.161 RESID 213 (E): CA 56.825 56.825 59.054 -2.229 RESID 213 (E): H 7.706 7.706 8.179 -0.473 RESID 214 (L): N 121.336 121.336 120.588 0.748 RESID 214 (L): HA 4.242 4.242 4.037 0.205 RESID 214 (L): CA 56.082 56.082 57.547 -1.465 RESID 214 (L): H 7.762 7.762 7.475 0.287 RESID 215 (K): N 119.288 119.288 117.994 1.294 RESID 215 (K): CA 57.321 57.321 59.560 -2.240 RESID 215 (K): H 8.028 8.028 7.435 0.593 RESID 216 (M): N 118.857 118.857 116.012 2.845 RESID 216 (M): CA 55.769 55.769 57.951 -2.182 RESID 216 (M): H 7.704 7.704 7.866 -0.162 RESID 217 (S): N 114.896 114.896 116.497 -1.601 RESID 217 (S): HA 4.712 4.712 4.262 0.450 RESID 217 (S): CA 57.381 57.381 60.091 -2.710 RESID 217 (S): H 7.976 7.976 7.859 0.117 RESID 218 (K): N 122.161 122.161 121.740 0.421 RESID 218 (K): CA 59.747 59.747 59.713 0.034 RESID 218 (K): H 8.340 8.340 7.323 1.017 RESID 219 (D): N 117.236 117.236 118.719 -1.483 RESID 219 (D): CA 56.885 56.885 57.124 -0.239 RESID 219 (D): H 8.270 8.270 8.037 0.233 RESID 220 (E): N 120.135 120.135 119.285 0.850 RESID 220 (E): HA 4.221 4.221 4.091 0.130 RESID 220 (E): CA 58.214 58.214 59.120 -0.906 RESID 220 (E): H 7.793 7.793 7.898 -0.105 RESID 221 (I): N 120.312 120.312 119.772 0.540 RESID 221 (I): HA 3.818 3.818 3.733 0.085 RESID 221 (I): CA 64.473 64.473 64.686 -0.213 RESID 221 (I): H 7.914 7.914 7.238 0.676 RESID 222 (K): N 119.364 119.364 119.326 0.038 RESID 222 (K): HA 4.154 4.154 4.170 -0.016 RESID 222 (K): CA 59.674 59.674 59.539 0.135 RESID 222 (K): H 8.023 8.023 7.522 0.501 RESID 223 (R): N 118.474 118.474 118.873 -0.399 RESID 223 (R): HA 4.411 4.411 4.134 0.277 RESID 223 (R): CA 58.795 58.795 58.565 0.230 RESID 223 (R): H 7.745 7.745 7.969 -0.224 RESID 224 (E): N 118.550 118.550 120.719 -2.169 RESID 224 (E): CA 58.213 58.213 58.947 -0.734 RESID 224 (E): H 8.204 8.204 7.977 0.227 RESID 225 (Y): N 119.626 119.626 118.067 1.559 RESID 225 (Y): HA 4.252 4.252 4.291 -0.039 RESID 225 (Y): CA 61.040 61.040 59.658 1.382 RESID 225 (Y): H 8.333 8.333 7.709 0.624 RESID 226 (K): N 118.110 118.110 120.544 -2.434 RESID 226 (K): HA 3.958 3.958 4.035 -0.077 RESID 226 (K): CA 57.890 57.890 59.206 -1.315 RESID 226 (K): H 7.976 7.976 8.008 -0.032 RESID 227 (E): N 117.719 117.719 118.237 -0.518 RESID 227 (E): HA 4.188 4.188 4.060 0.128 RESID 227 (E): CA 57.241 57.241 58.736 -1.495 RESID 227 (E): H 7.866 7.866 7.686 0.180 RESID 228 (M): N 119.119 119.119 118.805 0.314 RESID 228 (M): CA 56.556 56.556 57.657 -1.101 RESID 228 (M): H 7.683 7.683 7.787 -0.104 RESID 229 (E): N 120.999 120.999 118.740 2.259 RESID 229 (E): HA 4.138 4.138 4.145 -0.007 RESID 229 (E): CA 57.153 57.153 59.273 -2.120 RESID 229 (E): H 8.139 8.139 7.887 0.252 RESID 230 (G): N 108.965 108.965 105.621 3.344 RESID 230 (G): CA 45.003 45.003 44.816 0.187 RESID 230 (G): H 8.123 8.123 7.571 0.552 RESID 231 (S): N 115.944 115.944 115.325 0.619 RESID 231 (S): HA 4.771 4.771 4.125 0.646 RESID 231 (S): CA 56.111 56.111 58.854 -2.743 RESID 231 (S): H 7.931 7.931 7.778 0.153 RESID 233 (E): N 119.071 119.071 122.024 -2.953 RESID 233 (E): HA 4.266 4.266 4.058 0.208 RESID 233 (E): CA 57.838 57.838 58.593 -0.755 RESID 233 (E): H 8.385 8.385 8.905 -0.520 RESID 234 (I): N 120.601 120.601 121.401 -0.800 RESID 234 (I): CA 63.303 63.303 64.058 -0.755 RESID 234 (I): H 7.773 7.773 7.965 -0.192 RESID 235 (K): N 120.451 120.451 119.124 1.327 RESID 235 (K): HA 4.209 4.209 4.090 0.119 RESID 235 (K): CA 59.121 59.121 58.594 0.527 RESID 235 (K): H 8.020 8.020 7.746 0.274 RESID 236 (S): N 113.609 113.609 116.649 -3.040 RESID 236 (S): HA 4.293 4.293 4.241 0.052 RESID 236 (S): CA 60.452 60.452 61.761 -1.309 RESID 236 (S): H 7.962 7.962 7.834 0.128 RESID 237 (K): N 122.074 122.074 121.620 0.454 RESID 237 (K): CA 57.883 57.883 59.403 -1.520 RESID 237 (K): H 7.919 7.919 7.563 0.356 RESID 238 (R): N 118.978 118.978 118.451 0.527 RESID 238 (R): HA 4.058 4.058 4.067 -0.009 RESID 238 (R): CA 58.860 58.860 59.077 -0.217 RESID 238 (R): H 8.138 8.138 7.874 0.264 RESID 239 (R): N 118.881 118.881 120.335 -1.454 RESID 239 (R): HA 4.143 4.143 4.208 -0.065 RESID 239 (R): CA 58.093 58.093 59.421 -1.328 RESID 239 (R): H 7.919 7.919 8.425 -0.506 RESID 240 (Q): N 119.222 119.222 118.300 0.922 RESID 240 (Q): CA 57.592 57.592 58.764 -1.172 RESID 240 (Q): H 8.014 8.014 8.284 -0.270 RESID 241 (F): N 120.243 120.243 119.254 0.989 RESID 241 (F): HA 4.370 4.370 4.154 0.216 RESID 241 (F): CA 59.810 59.810 61.216 -1.406 RESID 241 (F): H 8.280 8.280 7.641 0.639 RESID 242 (H): N 117.219 117.219 116.487 0.732 RESID 242 (H): CA 57.801 57.801 59.724 -1.923 RESID 242 (H): H 8.457 8.457 7.863 0.594 RESID 243 (Q): N 118.125 118.125 118.947 -0.822 RESID 243 (Q): CA 57.882 57.882 58.478 -0.596 RESID 243 (Q): H 8.077 8.077 8.318 -0.241 RESID 244 (E): N 119.972 119.972 120.647 -0.675 RESID 244 (E): HA 4.080 4.080 4.070 0.010 RESID 244 (E): CA 57.989 57.989 58.680 -0.691 RESID 244 (E): H 8.195 8.195 8.010 0.185 RESID 245 (I): N 119.490 119.490 118.950 0.540 RESID 245 (I): CA 63.401 63.401 63.915 -0.514 RESID 245 (I): H 8.004 8.004 7.349 0.655 RESID 246 (Q): N 120.075 120.075 120.070 0.005 RESID 246 (Q): HA 4.277 4.277 4.174 0.103 RESID 246 (Q): CA 57.798 57.798 58.882 -1.084 RESID 246 (Q): H 8.045 8.045 7.801 0.244 RESID 247 (S): N 114.107 114.107 113.798 0.309 RESID 247 (S): HA 4.375 4.375 4.277 0.098 RESID 247 (S): CA 59.540 59.540 60.450 -0.910 RESID 247 (S): H 7.922 7.922 7.670 0.252 RESID 248 (R): N 120.466 120.466 120.246 0.220 RESID 248 (R): CA 56.071 56.071 56.268 -0.197 RESID 248 (R): H 7.757 7.757 7.456 0.301 RESID 249 (N): N 117.681 117.681 114.606 3.075 RESID 249 (N): HA 4.748 4.748 4.821 -0.073 RESID 249 (N): CA 53.204 53.204 53.329 -0.125 RESID 249 (N): H 8.178 8.178 7.682 0.496 RESID 250 (M): N 119.723 119.723 121.144 -1.421 RESID 250 (M): HA 4.262 4.262 4.131 0.131 RESID 250 (M): CA 58.246 58.246 59.952 -1.706 RESID 250 (M): H 8.388 8.388 8.700 -0.312 RESID 251 (R): N 117.005 117.005 119.315 -2.310 RESID 251 (R): HA 4.022 4.022 4.237 -0.215 RESID 251 (R): CA 58.358 58.358 59.064 -0.706 RESID 251 (R): H 8.207 8.207 8.268 -0.061 RESID 252 (E): N 117.352 117.352 117.316 0.036 RESID 252 (E): CA 57.568 57.568 58.614 -1.046 RESID 252 (E): H 7.701 7.701 8.174 -0.473 RESID 253 (N): N 116.356 116.356 117.555 -1.199 RESID 253 (N): HA 4.700 4.700 4.561 0.139 RESID 253 (N): CA 54.255 54.255 55.052 -0.797 RESID 253 (N): H 7.913 7.913 7.606 0.307 RESID 254 (V): N 118.438 118.438 112.655 5.783 RESID 254 (V): CA 63.314 63.314 60.573 2.741 RESID 254 (V): H 7.710 7.710 8.083 -0.373 RESID 255 (K): N 122.175 122.175 120.701 1.474 RESID 255 (K): CA 56.720 56.720 55.197 1.523 RESID 255 (K): H 7.894 7.894 8.226 -0.332 RESID 256 (R): N 119.935 119.935 118.799 1.136 RESID 256 (R): HA 4.318 4.318 4.105 0.213 RESID 256 (R): CA 56.654 56.654 57.241 -0.587 RESID 256 (R): H 7.944 7.944 8.819 -0.875 RESID 257 (S): N 114.974 114.974 114.798 0.176 RESID 257 (S): HA 4.432 4.432 4.460 -0.028 RESID 257 (S): CA 58.820 58.820 59.500 -0.680 RESID 257 (S): H 8.060 8.060 7.773 0.287 RESID 258 (S): N 116.707 116.707 115.300 1.407 RESID 258 (S): HA 4.475 4.475 4.363 0.112 RESID 258 (S): CA 58.688 58.688 58.953 -0.265 RESID 258 (S): H 8.095 8.095 7.992 0.103 RESID 259 (V): N 120.429 120.429 119.556 0.873 RESID 259 (V): HA 4.098 4.098 3.908 0.190 RESID 259 (V): CA 62.802 62.802 64.649 -1.847 RESID 259 (V): H 7.843 7.843 7.884 -0.041 RESID 260 (V): N 122.090 122.090 115.883 6.207 RESID 260 (V): CA 62.470 62.470 64.007 -1.538 RESID 260 (V): H 7.891 7.891 7.787 0.104 RESID 261 (V): N 123.189 123.189 120.826 2.363 RESID 261 (V): HA 4.116 4.116 4.004 0.112 RESID 261 (V): CA 62.061 62.061 63.184 -1.123 RESID 261 (V): H 7.990 7.990 7.634 0.356 RESID 262 (A): N 128.015 128.015 127.767 0.248 RESID 262 (A): HA 4.380 4.380 3.969 0.411 RESID 262 (A): CA 52.178 52.178 51.943 0.235 RESID 262 (A): H 8.161 8.161 8.125 0.036 N HA C CA CB H RESID -1 (G): -4.120 ----- ----- 1.121 ----- -0.778 RESID 212 (K): -2.969 0.120 ----- -0.203 ----- -0.331 RESID 213 (E): -1.989 0.161 ----- -2.229 ----- -0.473 RESID 214 (L): 0.748 0.205 ----- -1.465 ----- 0.287 RESID 215 (K): 1.294 ----- ----- -2.240 ----- 0.593 RESID 216 (M): 2.845 ----- ----- -2.182 ----- -0.162 RESID 217 (S): -1.601 0.450 ----- -2.710 ----- 0.117 RESID 218 (K): 0.421 ----- ----- 0.034 ----- 1.017 RESID 219 (D): -1.483 ----- ----- -0.239 ----- 0.233 RESID 220 (E): 0.850 0.130 ----- -0.906 ----- -0.105 RESID 221 (I): 0.540 0.085 ----- -0.213 ----- 0.676 RESID 222 (K): 0.038 -0.016 ----- 0.135 ----- 0.501 RESID 223 (R): -0.399 0.277 ----- 0.230 ----- -0.224 RESID 224 (E): -2.169 ----- ----- -0.734 ----- 0.227 RESID 225 (Y): 1.559 -0.039 ----- 1.382 ----- 0.624 RESID 226 (K): -2.434 -0.077 ----- -1.315 ----- -0.032 RESID 227 (E): -0.518 0.128 ----- -1.495 ----- 0.180 RESID 228 (M): 0.314 ----- ----- -1.101 ----- -0.104 RESID 229 (E): 2.259 -0.007 ----- -2.120 ----- 0.252 RESID 230 (G): 3.344 ----- ----- 0.187 ----- 0.552 RESID 231 (S): 0.619 0.646 ----- -2.743 ----- 0.153 RESID 233 (E): -2.953 0.208 ----- -0.755 ----- -0.520 RESID 234 (I): -0.800 ----- ----- -0.755 ----- -0.192 RESID 235 (K): 1.327 0.119 ----- 0.527 ----- 0.274 RESID 236 (S): -3.040 0.052 ----- -1.309 ----- 0.128 RESID 237 (K): 0.454 ----- ----- -1.520 ----- 0.356 RESID 238 (R): 0.527 -0.009 ----- -0.217 ----- 0.264 RESID 239 (R): -1.454 -0.065 ----- -1.328 ----- -0.506 RESID 240 (Q): 0.922 ----- ----- -1.172 ----- -0.270 RESID 241 (F): 0.989 0.216 ----- -1.406 ----- 0.639 RESID 242 (H): 0.732 ----- ----- -1.923 ----- 0.594 RESID 243 (Q): -0.822 ----- ----- -0.596 ----- -0.241 RESID 244 (E): -0.675 0.010 ----- -0.691 ----- 0.185 RESID 245 (I): 0.540 ----- ----- -0.514 ----- 0.655 RESID 246 (Q): 0.005 0.103 ----- -1.084 ----- 0.244 RESID 247 (S): 0.309 0.098 ----- -0.910 ----- 0.252 RESID 248 (R): 0.220 ----- ----- -0.197 ----- 0.301 RESID 249 (N): 3.075 -0.073 ----- -0.125 ----- 0.496 RESID 250 (M): -1.421 0.131 ----- -1.706 ----- -0.312 RESID 251 (R): -2.310 -0.215 ----- -0.706 ----- -0.061 RESID 252 (E): 0.036 ----- ----- -1.046 ----- -0.473 RESID 253 (N): -1.199 0.139 ----- -0.797 ----- 0.307 RESID 254 (V): 5.783 ----- ----- 2.741 ----- -0.373 RESID 255 (K): 1.474 ----- ----- 1.523 ----- -0.332 RESID 256 (R): 1.136 0.213 ----- -0.587 ----- -0.875 RESID 257 (S): 0.176 -0.028 ----- -0.680 ----- 0.287 RESID 258 (S): 1.407 0.112 ----- -0.265 ----- 0.103 RESID 259 (V): 0.873 0.190 ----- -1.847 ----- -0.041 RESID 260 (V): 6.207 ----- ----- -1.538 ----- 0.104 RESID 261 (V): 2.363 0.112 ----- -1.123 ----- 0.356 RESID 262 (A): 0.248 0.411 ----- 0.235 ----- 0.036 DATA CS_STAT_INFO N RMS: 2.068 ppm Count: 52 Average Difference: -0.138 +/- 2.083 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 37 Average Difference: -0.100 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 52 Average Difference: 0.703 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 52 Average Difference: -0.096 +/- 0.400 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 119.406 -2.183 RESID -2 (L): HA 4.230 4.230 4.006 0.224 RESID -2 (L): CA 56.876 56.876 55.654 1.222 RESID -2 (L): H 8.057 8.057 8.682 -0.625 RESID -1 (G): N 106.874 106.874 107.620 -0.746 RESID -1 (G): CA 46.612 46.612 46.002 0.610 RESID -1 (G): H 7.984 7.984 7.877 0.107 RESID 212 (K): N 118.975 118.975 122.091 -3.116 RESID 212 (K): HA 4.108 4.108 3.983 0.125 RESID 212 (K): CA 58.402 58.402 59.448 -1.046 RESID 212 (K): H 7.889 7.889 7.949 -0.060 RESID 213 (E): N 117.397 117.397 119.446 -2.049 RESID 213 (E): HA 4.234 4.234 4.058 0.176 RESID 213 (E): CA 56.825 56.825 59.046 -2.221 RESID 213 (E): H 7.706 7.706 7.796 -0.090 RESID 214 (L): N 121.336 121.336 119.977 1.359 RESID 214 (L): HA 4.242 4.242 4.023 0.219 RESID 214 (L): CA 56.082 56.082 57.906 -1.824 RESID 214 (L): H 7.762 7.762 7.497 0.265 RESID 215 (K): N 119.288 119.288 118.087 1.201 RESID 215 (K): CA 57.321 57.321 58.984 -1.663 RESID 215 (K): H 8.028 8.028 7.355 0.673 RESID 216 (M): N 118.857 118.857 116.666 2.191 RESID 216 (M): CA 55.769 55.769 56.904 -1.135 RESID 216 (M): H 7.704 7.704 7.880 -0.176 RESID 217 (S): N 114.896 114.896 114.259 0.637 RESID 217 (S): HA 4.712 4.712 4.468 0.244 RESID 217 (S): CA 57.381 57.381 56.929 0.452 RESID 217 (S): H 7.976 7.976 7.852 0.124 RESID 218 (K): N 122.161 122.161 119.545 2.616 RESID 218 (K): CA 59.747 59.747 58.047 1.700 RESID 218 (K): H 8.340 8.340 7.606 0.734 RESID 219 (D): N 117.236 117.236 120.462 -3.226 RESID 219 (D): CA 56.885 56.885 56.856 0.029 RESID 219 (D): H 8.270 8.270 8.173 0.097 RESID 220 (E): N 120.135 120.135 118.999 1.136 RESID 220 (E): HA 4.221 4.221 4.037 0.184 RESID 220 (E): CA 58.214 58.214 59.025 -0.811 RESID 220 (E): H 7.793 7.793 8.653 -0.860 RESID 221 (I): N 120.312 120.312 120.423 -0.111 RESID 221 (I): HA 3.818 3.818 3.798 0.020 RESID 221 (I): CA 64.473 64.473 64.403 0.070 RESID 221 (I): H 7.914 7.914 7.480 0.434 RESID 222 (K): N 119.364 119.364 119.407 -0.043 RESID 222 (K): HA 4.154 4.154 4.027 0.127 RESID 222 (K): CA 59.674 59.674 59.178 0.496 RESID 222 (K): H 8.023 8.023 7.778 0.245 RESID 223 (R): N 118.474 118.474 120.113 -1.639 RESID 223 (R): HA 4.411 4.411 4.080 0.331 RESID 223 (R): CA 58.795 58.795 59.379 -0.584 RESID 223 (R): H 7.745 7.745 8.000 -0.255 RESID 224 (E): N 118.550 118.550 119.175 -0.625 RESID 224 (E): CA 58.213 58.213 58.998 -0.785 RESID 224 (E): H 8.204 8.204 8.060 0.144 RESID 225 (Y): N 119.626 119.626 120.931 -1.305 RESID 225 (Y): HA 4.252 4.252 4.184 0.068 RESID 225 (Y): CA 61.040 61.040 60.857 0.183 RESID 225 (Y): H 8.333 8.333 7.877 0.456 RESID 226 (K): N 118.110 118.110 118.845 -0.735 RESID 226 (K): HA 3.958 3.958 3.943 0.015 RESID 226 (K): CA 57.890 57.890 59.348 -1.458 RESID 226 (K): H 7.976 7.976 8.660 -0.684 RESID 227 (E): N 117.719 117.719 119.872 -2.153 RESID 227 (E): HA 4.188 4.188 4.016 0.172 RESID 227 (E): CA 57.241 57.241 58.517 -1.276 RESID 227 (E): H 7.866 7.866 7.856 0.010 RESID 228 (M): N 119.119 119.119 117.381 1.738 RESID 228 (M): CA 56.556 56.556 58.098 -1.542 RESID 228 (M): H 7.683 7.683 7.342 0.341 RESID 229 (E): N 120.999 120.999 118.492 2.507 RESID 229 (E): HA 4.138 4.138 4.065 0.073 RESID 229 (E): CA 57.153 57.153 57.128 0.025 RESID 229 (E): H 8.139 8.139 7.521 0.618 RESID 230 (G): N 108.965 108.965 107.268 1.697 RESID 230 (G): CA 45.003 45.003 45.595 -0.592 RESID 230 (G): H 8.123 8.123 7.599 0.524 RESID 231 (S): N 115.944 115.944 114.838 1.106 RESID 231 (S): HA 4.771 4.771 4.450 0.321 RESID 231 (S): CA 56.111 56.111 58.664 -2.553 RESID 231 (S): H 7.931 7.931 8.182 -0.251 RESID 233 (E): N 119.071 119.071 118.488 0.583 RESID 233 (E): HA 4.266 4.266 4.054 0.212 RESID 233 (E): CA 57.838 57.838 59.350 -1.512 RESID 233 (E): H 8.385 8.385 8.594 -0.209 RESID 234 (I): N 120.601 120.601 119.267 1.334 RESID 234 (I): CA 63.303 63.303 64.655 -1.352 RESID 234 (I): H 7.773 7.773 7.444 0.329 RESID 235 (K): N 120.451 120.451 120.062 0.389 RESID 235 (K): HA 4.209 4.209 3.973 0.236 RESID 235 (K): CA 59.121 59.121 59.568 -0.447 RESID 235 (K): H 8.020 8.020 7.570 0.450 RESID 236 (S): N 113.609 113.609 114.313 -0.704 RESID 236 (S): HA 4.293 4.293 4.208 0.085 RESID 236 (S): CA 60.452 60.452 61.554 -1.102 RESID 236 (S): H 7.962 7.962 8.268 -0.306 RESID 237 (K): N 122.074 122.074 122.122 -0.048 RESID 237 (K): CA 57.883 57.883 58.909 -1.026 RESID 237 (K): H 7.919 7.919 7.554 0.365 RESID 238 (R): N 118.978 118.978 117.908 1.070 RESID 238 (R): HA 4.058 4.058 4.232 -0.174 RESID 238 (R): CA 58.860 58.860 58.615 0.245 RESID 238 (R): H 8.138 8.138 7.545 0.593 RESID 239 (R): N 118.881 118.881 119.141 -0.260 RESID 239 (R): HA 4.143 4.143 4.034 0.109 RESID 239 (R): CA 58.093 58.093 59.821 -1.728 RESID 239 (R): H 7.919 7.919 7.793 0.126 RESID 240 (Q): N 119.222 119.222 117.389 1.833 RESID 240 (Q): CA 57.592 57.592 58.707 -1.115 RESID 240 (Q): H 8.014 8.014 7.799 0.215 RESID 241 (F): N 120.243 120.243 118.645 1.598 RESID 241 (F): HA 4.370 4.370 4.365 0.005 RESID 241 (F): CA 59.810 59.810 61.047 -1.236 RESID 241 (F): H 8.280 8.280 7.702 0.578 RESID 242 (H): N 117.219 117.219 119.278 -2.059 RESID 242 (H): CA 57.801 57.801 61.120 -3.319 RESID 242 (H): H 8.457 8.457 8.122 0.335 RESID 243 (Q): N 118.125 118.125 117.699 0.426 RESID 243 (Q): CA 57.882 57.882 59.190 -1.308 RESID 243 (Q): H 8.077 8.077 7.940 0.137 RESID 244 (E): N 119.972 119.972 120.926 -0.954 RESID 244 (E): HA 4.080 4.080 4.071 0.009 RESID 244 (E): CA 57.989 57.989 58.898 -0.909 RESID 244 (E): H 8.195 8.195 7.523 0.672 RESID 245 (I): N 119.490 119.490 119.156 0.334 RESID 245 (I): CA 63.401 63.401 65.013 -1.612 RESID 245 (I): H 8.004 8.004 8.266 -0.262 RESID 246 (Q): N 120.075 120.075 119.758 0.317 RESID 246 (Q): HA 4.277 4.277 4.011 0.266 RESID 246 (Q): CA 57.798 57.798 58.347 -0.549 RESID 246 (Q): H 8.045 8.045 7.955 0.090 RESID 247 (S): N 114.107 114.107 113.853 0.254 RESID 247 (S): HA 4.375 4.375 4.267 0.108 RESID 247 (S): CA 59.540 59.540 61.339 -1.799 RESID 247 (S): H 7.922 7.922 7.891 0.031 RESID 248 (R): N 120.466 120.466 119.550 0.916 RESID 248 (R): CA 56.071 56.071 56.231 -0.160 RESID 248 (R): H 7.757 7.757 7.350 0.407 RESID 249 (N): N 117.681 117.681 117.657 0.024 RESID 249 (N): HA 4.748 4.748 4.770 -0.022 RESID 249 (N): CA 53.204 53.204 53.480 -0.276 RESID 249 (N): H 8.178 8.178 7.755 0.423 RESID 250 (M): N 119.723 119.723 121.676 -1.953 RESID 250 (M): HA 4.262 4.262 4.301 -0.039 RESID 250 (M): CA 58.246 58.246 57.039 1.207 RESID 250 (M): H 8.388 8.388 8.748 -0.360 RESID 251 (R): N 117.005 117.005 119.630 -2.625 RESID 251 (R): HA 4.022 4.022 3.990 0.032 RESID 251 (R): CA 58.358 58.358 59.194 -0.836 RESID 251 (R): H 8.207 8.207 8.222 -0.015 RESID 252 (E): N 117.352 117.352 117.582 -0.230 RESID 252 (E): CA 57.568 57.568 58.442 -0.874 RESID 252 (E): H 7.701 7.701 8.736 -1.035 RESID 253 (N): N 116.356 116.356 116.355 0.001 RESID 253 (N): HA 4.700 4.700 4.610 0.090 RESID 253 (N): CA 54.255 54.255 55.099 -0.844 RESID 253 (N): H 7.913 7.913 7.749 0.164 RESID 254 (V): N 118.438 118.438 117.502 0.936 RESID 254 (V): CA 63.314 63.314 60.729 2.585 RESID 254 (V): H 7.710 7.710 7.500 0.210 RESID 255 (K): N 122.175 122.175 125.765 -3.590 RESID 255 (K): CA 56.720 56.720 58.107 -1.387 RESID 255 (K): H 7.894 7.894 8.619 -0.725 RESID 256 (R): N 119.935 119.935 117.889 2.046 RESID 256 (R): HA 4.318 4.318 4.124 0.194 RESID 256 (R): CA 56.654 56.654 56.154 0.500 RESID 256 (R): H 7.944 7.944 8.292 -0.348 RESID 257 (S): N 114.974 114.974 114.788 0.186 RESID 257 (S): HA 4.432 4.432 4.283 0.149 RESID 257 (S): CA 58.820 58.820 59.074 -0.254 RESID 257 (S): H 8.060 8.060 8.094 -0.034 RESID 258 (S): N 116.707 116.707 117.947 -1.240 RESID 258 (S): HA 4.475 4.475 4.576 -0.101 RESID 258 (S): CA 58.688 58.688 57.837 0.851 RESID 258 (S): H 8.095 8.095 7.984 0.111 RESID 259 (V): N 120.429 120.429 121.818 -1.389 RESID 259 (V): HA 4.098 4.098 3.672 0.426 RESID 259 (V): CA 62.802 62.802 63.209 -0.407 RESID 259 (V): H 7.843 7.843 8.628 -0.785 RESID 260 (V): N 122.090 122.090 117.126 4.964 RESID 260 (V): CA 62.470 62.470 63.229 -0.759 RESID 260 (V): H 7.891 7.891 8.092 -0.201 RESID 261 (V): N 123.189 123.189 120.205 2.984 RESID 261 (V): HA 4.116 4.116 4.030 0.086 RESID 261 (V): CA 62.061 62.061 62.465 -0.404 RESID 261 (V): H 7.990 7.990 7.515 0.475 RESID 262 (A): N 128.015 128.015 129.987 -1.972 RESID 262 (A): HA 4.380 4.380 4.184 0.196 RESID 262 (A): CA 52.178 52.178 53.461 -1.283 RESID 262 (A): H 8.161 8.161 8.530 -0.369 N HA C CA CB H RESID -1 (G): -0.746 ----- ----- 0.610 ----- 0.107 RESID 212 (K): -3.116 0.125 ----- -1.046 ----- -0.060 RESID 213 (E): -2.049 0.176 ----- -2.221 ----- -0.090 RESID 214 (L): 1.359 0.219 ----- -1.824 ----- 0.265 RESID 215 (K): 1.201 ----- ----- -1.663 ----- 0.673 RESID 216 (M): 2.191 ----- ----- -1.135 ----- -0.176 RESID 217 (S): 0.637 0.244 ----- 0.452 ----- 0.124 RESID 218 (K): 2.616 ----- ----- 1.700 ----- 0.734 RESID 219 (D): -3.226 ----- ----- 0.029 ----- 0.097 RESID 220 (E): 1.136 0.184 ----- -0.811 ----- -0.860 RESID 221 (I): -0.111 0.020 ----- 0.070 ----- 0.434 RESID 222 (K): -0.043 0.127 ----- 0.496 ----- 0.245 RESID 223 (R): -1.639 0.331 ----- -0.584 ----- -0.255 RESID 224 (E): -0.625 ----- ----- -0.785 ----- 0.144 RESID 225 (Y): -1.305 0.068 ----- 0.183 ----- 0.456 RESID 226 (K): -0.735 0.015 ----- -1.458 ----- -0.684 RESID 227 (E): -2.153 0.172 ----- -1.276 ----- 0.010 RESID 228 (M): 1.738 ----- ----- -1.542 ----- 0.341 RESID 229 (E): 2.507 0.073 ----- 0.025 ----- 0.618 RESID 230 (G): 1.697 ----- ----- -0.592 ----- 0.524 RESID 231 (S): 1.106 0.321 ----- -2.553 ----- -0.251 RESID 233 (E): 0.583 0.212 ----- -1.512 ----- -0.209 RESID 234 (I): 1.334 ----- ----- -1.352 ----- 0.329 RESID 235 (K): 0.389 0.236 ----- -0.447 ----- 0.450 RESID 236 (S): -0.704 0.085 ----- -1.102 ----- -0.306 RESID 237 (K): -0.048 ----- ----- -1.026 ----- 0.365 RESID 238 (R): 1.070 -0.174 ----- 0.245 ----- 0.593 RESID 239 (R): -0.260 0.109 ----- -1.728 ----- 0.126 RESID 240 (Q): 1.833 ----- ----- -1.115 ----- 0.215 RESID 241 (F): 1.598 0.005 ----- -1.236 ----- 0.578 RESID 242 (H): -2.059 ----- ----- -3.319 ----- 0.335 RESID 243 (Q): 0.426 ----- ----- -1.308 ----- 0.137 RESID 244 (E): -0.954 0.009 ----- -0.909 ----- 0.672 RESID 245 (I): 0.334 ----- ----- -1.612 ----- -0.262 RESID 246 (Q): 0.317 0.266 ----- -0.549 ----- 0.090 RESID 247 (S): 0.254 0.108 ----- -1.799 ----- 0.031 RESID 248 (R): 0.916 ----- ----- -0.160 ----- 0.407 RESID 249 (N): 0.024 -0.022 ----- -0.276 ----- 0.423 RESID 250 (M): -1.953 -0.039 ----- 1.207 ----- -0.360 RESID 251 (R): -2.625 0.032 ----- -0.836 ----- -0.015 RESID 252 (E): -0.230 ----- ----- -0.874 ----- -1.035 RESID 253 (N): 0.001 0.090 ----- -0.844 ----- 0.164 RESID 254 (V): 0.936 ----- ----- 2.585 ----- 0.210 RESID 255 (K): -3.590 ----- ----- -1.387 ----- -0.725 RESID 256 (R): 2.046 0.194 ----- 0.500 ----- -0.348 RESID 257 (S): 0.186 0.149 ----- -0.254 ----- -0.034 RESID 258 (S): -1.240 -0.101 ----- 0.851 ----- 0.111 RESID 259 (V): -1.389 0.426 ----- -0.407 ----- -0.785 RESID 260 (V): 4.964 ----- ----- -0.759 ----- -0.201 RESID 261 (V): 2.984 0.086 ----- -0.404 ----- 0.475 RESID 262 (A): -1.972 0.196 ----- -1.283 ----- -0.369 DATA CS_STAT_INFO N RMS: 1.730 ppm Count: 52 Average Difference: -0.027 +/- 1.747 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 37 Average Difference: -0.152 +/- 0.142 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 52 Average Difference: 0.650 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 52 Average Difference: -0.055 +/- 0.426 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 120.467 -3.244 RESID -2 (L): HA 4.230 4.230 4.200 0.030 RESID -2 (L): CA 56.876 56.876 57.294 -0.418 RESID -2 (L): H 8.057 8.057 8.211 -0.154 RESID -1 (G): N 106.874 106.874 105.013 1.861 RESID -1 (G): CA 46.612 46.612 45.736 0.876 RESID -1 (G): H 7.984 7.984 7.856 0.128 RESID 212 (K): N 118.975 118.975 121.552 -2.577 RESID 212 (K): HA 4.108 4.108 4.050 0.058 RESID 212 (K): CA 58.402 58.402 58.797 -0.395 RESID 212 (K): H 7.889 7.889 8.073 -0.184 RESID 213 (E): N 117.397 117.397 119.165 -1.768 RESID 213 (E): HA 4.234 4.234 4.080 0.154 RESID 213 (E): CA 56.825 56.825 58.755 -1.930 RESID 213 (E): H 7.706 7.706 7.505 0.201 RESID 214 (L): N 121.336 121.336 121.514 -0.178 RESID 214 (L): HA 4.242 4.242 4.073 0.169 RESID 214 (L): CA 56.082 56.082 57.606 -1.524 RESID 214 (L): H 7.762 7.762 7.552 0.210 RESID 215 (K): N 119.288 119.288 118.515 0.773 RESID 215 (K): CA 57.321 57.321 59.744 -2.423 RESID 215 (K): H 8.028 8.028 7.591 0.437 RESID 216 (M): N 118.857 118.857 119.959 -1.102 RESID 216 (M): CA 55.769 55.769 57.856 -2.087 RESID 216 (M): H 7.704 7.704 7.639 0.065 RESID 217 (S): N 114.896 114.896 114.229 0.667 RESID 217 (S): HA 4.712 4.712 4.156 0.556 RESID 217 (S): CA 57.381 57.381 61.398 -4.018 RESID 217 (S): H 7.976 7.976 7.732 0.244 RESID 218 (K): N 122.161 122.161 122.245 -0.084 RESID 218 (K): CA 59.747 59.747 59.087 0.660 RESID 218 (K): H 8.340 8.340 7.560 0.780 RESID 219 (D): N 117.236 117.236 120.113 -2.877 RESID 219 (D): CA 56.885 56.885 57.319 -0.434 RESID 219 (D): H 8.270 8.270 8.387 -0.117 RESID 220 (E): N 120.135 120.135 120.213 -0.078 RESID 220 (E): HA 4.221 4.221 4.045 0.176 RESID 220 (E): CA 58.214 58.214 59.277 -1.063 RESID 220 (E): H 7.793 7.793 7.534 0.259 RESID 221 (I): N 120.312 120.312 120.219 0.093 RESID 221 (I): HA 3.818 3.818 3.716 0.102 RESID 221 (I): CA 64.473 64.473 65.370 -0.897 RESID 221 (I): H 7.914 7.914 7.620 0.294 RESID 222 (K): N 119.364 119.364 119.321 0.043 RESID 222 (K): HA 4.154 4.154 3.967 0.187 RESID 222 (K): CA 59.674 59.674 59.928 -0.254 RESID 222 (K): H 8.023 8.023 7.910 0.113 RESID 223 (R): N 118.474 118.474 119.693 -1.219 RESID 223 (R): HA 4.411 4.411 4.008 0.403 RESID 223 (R): CA 58.795 58.795 59.560 -0.765 RESID 223 (R): H 7.745 7.745 8.061 -0.316 RESID 224 (E): N 118.550 118.550 119.098 -0.548 RESID 224 (E): CA 58.213 58.213 59.057 -0.844 RESID 224 (E): H 8.204 8.204 7.775 0.429 RESID 225 (Y): N 119.626 119.626 121.356 -1.730 RESID 225 (Y): HA 4.252 4.252 4.178 0.074 RESID 225 (Y): CA 61.040 61.040 61.516 -0.476 RESID 225 (Y): H 8.333 8.333 8.090 0.243 RESID 226 (K): N 118.110 118.110 117.522 0.588 RESID 226 (K): HA 3.958 3.958 3.853 0.105 RESID 226 (K): CA 57.890 57.890 58.947 -1.057 RESID 226 (K): H 7.976 7.976 7.983 -0.007 RESID 227 (E): N 117.719 117.719 119.351 -1.632 RESID 227 (E): HA 4.188 4.188 4.036 0.152 RESID 227 (E): CA 57.241 57.241 58.639 -1.398 RESID 227 (E): H 7.866 7.866 7.695 0.171 RESID 228 (M): N 119.119 119.119 118.539 0.580 RESID 228 (M): CA 56.556 56.556 58.182 -1.626 RESID 228 (M): H 7.683 7.683 7.953 -0.270 RESID 229 (E): N 120.999 120.999 116.004 4.995 RESID 229 (E): HA 4.138 4.138 4.094 0.044 RESID 229 (E): CA 57.153 57.153 57.035 0.118 RESID 229 (E): H 8.139 8.139 7.605 0.534 RESID 230 (G): N 108.965 108.965 109.863 -0.898 RESID 230 (G): CA 45.003 45.003 45.558 -0.555 RESID 230 (G): H 8.123 8.123 7.872 0.251 RESID 231 (S): N 115.944 115.944 116.961 -1.017 RESID 231 (S): HA 4.771 4.771 4.309 0.462 RESID 231 (S): CA 56.111 56.111 57.712 -1.601 RESID 231 (S): H 7.931 7.931 7.973 -0.042 RESID 233 (E): N 119.071 119.071 120.662 -1.591 RESID 233 (E): HA 4.266 4.266 4.201 0.065 RESID 233 (E): CA 57.838 57.838 57.601 0.237 RESID 233 (E): H 8.385 8.385 8.719 -0.334 RESID 234 (I): N 120.601 120.601 120.609 -0.008 RESID 234 (I): CA 63.303 63.303 64.498 -1.194 RESID 234 (I): H 7.773 7.773 8.082 -0.309 RESID 235 (K): N 120.451 120.451 118.102 2.349 RESID 235 (K): HA 4.209 4.209 4.053 0.156 RESID 235 (K): CA 59.121 59.121 59.014 0.107 RESID 235 (K): H 8.020 8.020 8.252 -0.232 RESID 236 (S): N 113.609 113.609 114.947 -1.338 RESID 236 (S): HA 4.293 4.293 4.268 0.025 RESID 236 (S): CA 60.452 60.452 61.286 -0.834 RESID 236 (S): H 7.962 7.962 7.998 -0.036 RESID 237 (K): N 122.074 122.074 120.273 1.801 RESID 237 (K): CA 57.883 57.883 57.192 0.691 RESID 237 (K): H 7.919 7.919 7.620 0.299 RESID 238 (R): N 118.978 118.978 119.896 -0.918 RESID 238 (R): HA 4.058 4.058 4.042 0.016 RESID 238 (R): CA 58.860 58.860 59.632 -0.772 RESID 238 (R): H 8.138 8.138 7.766 0.372 RESID 239 (R): N 118.881 118.881 118.279 0.602 RESID 239 (R): HA 4.143 4.143 4.213 -0.070 RESID 239 (R): CA 58.093 58.093 59.293 -1.200 RESID 239 (R): H 7.919 7.919 7.958 -0.039 RESID 240 (Q): N 119.222 119.222 116.516 2.706 RESID 240 (Q): CA 57.592 57.592 57.677 -0.085 RESID 240 (Q): H 8.014 8.014 8.181 -0.167 RESID 241 (F): N 120.243 120.243 121.092 -0.849 RESID 241 (F): HA 4.370 4.370 4.087 0.283 RESID 241 (F): CA 59.810 59.810 61.503 -1.693 RESID 241 (F): H 8.280 8.280 7.860 0.420 RESID 242 (H): N 117.219 117.219 116.098 1.121 RESID 242 (H): CA 57.801 57.801 60.010 -2.209 RESID 242 (H): H 8.457 8.457 7.725 0.732 RESID 243 (Q): N 118.125 118.125 116.499 1.626 RESID 243 (Q): CA 57.882 57.882 57.599 0.284 RESID 243 (Q): H 8.077 8.077 8.043 0.034 RESID 244 (E): N 119.972 119.972 119.828 0.144 RESID 244 (E): HA 4.080 4.080 4.018 0.062 RESID 244 (E): CA 57.989 57.989 58.736 -0.747 RESID 244 (E): H 8.195 8.195 7.666 0.529 RESID 245 (I): N 119.490 119.490 119.947 -0.457 RESID 245 (I): CA 63.401 63.401 64.331 -0.930 RESID 245 (I): H 8.004 8.004 7.200 0.804 RESID 246 (Q): N 120.075 120.075 117.597 2.478 RESID 246 (Q): HA 4.277 4.277 4.046 0.231 RESID 246 (Q): CA 57.798 57.798 58.089 -0.291 RESID 246 (Q): H 8.045 8.045 8.008 0.037 RESID 247 (S): N 114.107 114.107 114.204 -0.097 RESID 247 (S): HA 4.375 4.375 4.269 0.106 RESID 247 (S): CA 59.540 59.540 60.023 -0.483 RESID 247 (S): H 7.922 7.922 7.504 0.418 RESID 248 (R): N 120.466 120.466 121.155 -0.689 RESID 248 (R): CA 56.071 56.071 55.651 0.420 RESID 248 (R): H 7.757 7.757 7.593 0.164 RESID 249 (N): N 117.681 117.681 118.520 -0.839 RESID 249 (N): HA 4.748 4.748 4.591 0.157 RESID 249 (N): CA 53.204 53.204 53.927 -0.723 RESID 249 (N): H 8.178 8.178 7.665 0.513 RESID 250 (M): N 119.723 119.723 122.016 -2.293 RESID 250 (M): HA 4.262 4.262 4.198 0.064 RESID 250 (M): CA 58.246 58.246 58.539 -0.293 RESID 250 (M): H 8.388 8.388 8.652 -0.264 RESID 251 (R): N 117.005 117.005 120.026 -3.021 RESID 251 (R): HA 4.022 4.022 4.055 -0.033 RESID 251 (R): CA 58.358 58.358 59.541 -1.183 RESID 251 (R): H 8.207 8.207 8.987 -0.780 RESID 252 (E): N 117.352 117.352 116.658 0.694 RESID 252 (E): CA 57.568 57.568 57.407 0.161 RESID 252 (E): H 7.701 7.701 7.726 -0.025 RESID 253 (N): N 116.356 116.356 118.504 -2.148 RESID 253 (N): HA 4.700 4.700 4.558 0.142 RESID 253 (N): CA 54.255 54.255 54.612 -0.357 RESID 253 (N): H 7.913 7.913 7.900 0.013 RESID 254 (V): N 118.438 118.438 120.019 -1.581 RESID 254 (V): CA 63.314 63.314 62.840 0.474 RESID 254 (V): H 7.710 7.710 7.559 0.151 RESID 255 (K): N 122.175 122.175 124.618 -2.443 RESID 255 (K): CA 56.720 56.720 55.967 0.753 RESID 255 (K): H 7.894 7.894 8.428 -0.534 RESID 256 (R): N 119.935 119.935 121.728 -1.793 RESID 256 (R): HA 4.318 4.318 4.257 0.061 RESID 256 (R): CA 56.654 56.654 56.268 0.386 RESID 256 (R): H 7.944 7.944 8.233 -0.289 RESID 257 (S): N 114.974 114.974 114.149 0.825 RESID 257 (S): HA 4.432 4.432 4.356 0.076 RESID 257 (S): CA 58.820 58.820 58.406 0.414 RESID 257 (S): H 8.060 8.060 8.017 0.043 RESID 258 (S): N 116.707 116.707 120.355 -3.648 RESID 258 (S): HA 4.475 4.475 4.435 0.040 RESID 258 (S): CA 58.688 58.688 58.735 -0.047 RESID 258 (S): H 8.095 8.095 8.461 -0.366 RESID 259 (V): N 120.429 120.429 121.620 -1.191 RESID 259 (V): HA 4.098 4.098 3.933 0.165 RESID 259 (V): CA 62.802 62.802 62.067 0.735 RESID 259 (V): H 7.843 7.843 7.451 0.392 RESID 260 (V): N 122.090 122.090 126.119 -4.029 RESID 260 (V): CA 62.470 62.470 62.722 -0.252 RESID 260 (V): H 7.891 7.891 8.257 -0.366 RESID 261 (V): N 123.189 123.189 124.567 -1.378 RESID 261 (V): HA 4.116 4.116 4.230 -0.114 RESID 261 (V): CA 62.061 62.061 61.863 0.198 RESID 261 (V): H 7.990 7.990 7.803 0.187 RESID 262 (A): N 128.015 128.015 128.347 -0.332 RESID 262 (A): HA 4.380 4.380 4.295 0.085 RESID 262 (A): CA 52.178 52.178 51.750 0.428 RESID 262 (A): H 8.161 8.161 8.357 -0.196 N HA C CA CB H RESID -1 (G): 1.861 ----- ----- 0.876 ----- 0.128 RESID 212 (K): -2.577 0.058 ----- -0.395 ----- -0.184 RESID 213 (E): -1.768 0.154 ----- -1.930 ----- 0.201 RESID 214 (L): -0.178 0.169 ----- -1.524 ----- 0.210 RESID 215 (K): 0.773 ----- ----- -2.423 ----- 0.437 RESID 216 (M): -1.102 ----- ----- -2.087 ----- 0.065 RESID 217 (S): 0.667 0.556 ----- -4.018 ----- 0.244 RESID 218 (K): -0.084 ----- ----- 0.660 ----- 0.780 RESID 219 (D): -2.877 ----- ----- -0.434 ----- -0.117 RESID 220 (E): -0.078 0.176 ----- -1.063 ----- 0.259 RESID 221 (I): 0.093 0.102 ----- -0.897 ----- 0.294 RESID 222 (K): 0.043 0.187 ----- -0.254 ----- 0.113 RESID 223 (R): -1.219 0.403 ----- -0.765 ----- -0.316 RESID 224 (E): -0.548 ----- ----- -0.844 ----- 0.429 RESID 225 (Y): -1.730 0.074 ----- -0.476 ----- 0.243 RESID 226 (K): 0.588 0.105 ----- -1.057 ----- -0.007 RESID 227 (E): -1.632 0.152 ----- -1.398 ----- 0.171 RESID 228 (M): 0.580 ----- ----- -1.626 ----- -0.270 RESID 229 (E): 4.995 0.044 ----- 0.118 ----- 0.534 RESID 230 (G): -0.898 ----- ----- -0.555 ----- 0.251 RESID 231 (S): -1.017 0.462 ----- -1.601 ----- -0.042 RESID 233 (E): -1.591 0.065 ----- 0.237 ----- -0.334 RESID 234 (I): -0.008 ----- ----- -1.194 ----- -0.309 RESID 235 (K): 2.349 0.156 ----- 0.107 ----- -0.232 RESID 236 (S): -1.338 0.025 ----- -0.834 ----- -0.036 RESID 237 (K): 1.801 ----- ----- 0.691 ----- 0.299 RESID 238 (R): -0.918 0.016 ----- -0.772 ----- 0.372 RESID 239 (R): 0.602 -0.070 ----- -1.200 ----- -0.039 RESID 240 (Q): 2.706 ----- ----- -0.085 ----- -0.167 RESID 241 (F): -0.849 0.283 ----- -1.693 ----- 0.420 RESID 242 (H): 1.121 ----- ----- -2.209 ----- 0.732 RESID 243 (Q): 1.626 ----- ----- 0.284 ----- 0.034 RESID 244 (E): 0.144 0.062 ----- -0.747 ----- 0.529 RESID 245 (I): -0.457 ----- ----- -0.930 ----- 0.804 RESID 246 (Q): 2.478 0.231 ----- -0.291 ----- 0.037 RESID 247 (S): -0.097 0.106 ----- -0.483 ----- 0.418 RESID 248 (R): -0.689 ----- ----- 0.420 ----- 0.164 RESID 249 (N): -0.839 0.157 ----- -0.723 ----- 0.513 RESID 250 (M): -2.293 0.064 ----- -0.293 ----- -0.264 RESID 251 (R): -3.021 -0.033 ----- -1.183 ----- -0.780 RESID 252 (E): 0.694 ----- ----- 0.161 ----- -0.025 RESID 253 (N): -2.148 0.142 ----- -0.357 ----- 0.013 RESID 254 (V): -1.581 ----- ----- 0.474 ----- 0.151 RESID 255 (K): -2.443 ----- ----- 0.753 ----- -0.534 RESID 256 (R): -1.793 0.061 ----- 0.386 ----- -0.289 RESID 257 (S): 0.825 0.076 ----- 0.414 ----- 0.043 RESID 258 (S): -3.648 0.040 ----- -0.047 ----- -0.366 RESID 259 (V): -1.191 0.165 ----- 0.735 ----- 0.392 RESID 260 (V): -4.029 ----- ----- -0.252 ----- -0.366 RESID 261 (V): -1.378 -0.114 ----- 0.198 ----- 0.187 RESID 262 (A): -0.332 0.085 ----- 0.428 ----- -0.196 DATA CS_STAT_INFO N RMS: 1.797 ppm Count: 52 Average Difference: 0.493 +/- 1.745 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 37 Average Difference: -0.157 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 52 Average Difference: 0.579 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 52 Average Difference: -0.085 +/- 0.338 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 121.018 -3.795 RESID -2 (L): HA 4.230 4.230 4.010 0.220 RESID -2 (L): CA 56.876 56.876 54.921 1.955 RESID -2 (L): H 8.057 8.057 8.549 -0.492 RESID -1 (G): N 106.874 106.874 109.230 -2.356 RESID -1 (G): CA 46.612 46.612 45.972 0.640 RESID -1 (G): H 7.984 7.984 8.891 -0.907 RESID 212 (K): N 118.975 118.975 121.648 -2.673 RESID 212 (K): HA 4.108 4.108 3.948 0.160 RESID 212 (K): CA 58.402 58.402 59.361 -0.959 RESID 212 (K): H 7.889 7.889 8.004 -0.115 RESID 213 (E): N 117.397 117.397 118.681 -1.284 RESID 213 (E): HA 4.234 4.234 4.073 0.161 RESID 213 (E): CA 56.825 56.825 58.811 -1.986 RESID 213 (E): H 7.706 7.706 7.938 -0.232 RESID 214 (L): N 121.336 121.336 119.644 1.692 RESID 214 (L): HA 4.242 4.242 4.083 0.159 RESID 214 (L): CA 56.082 56.082 57.508 -1.426 RESID 214 (L): H 7.762 7.762 7.749 0.013 RESID 215 (K): N 119.288 119.288 119.011 0.277 RESID 215 (K): CA 57.321 57.321 58.707 -1.386 RESID 215 (K): H 8.028 8.028 7.569 0.459 RESID 216 (M): N 118.857 118.857 116.910 1.947 RESID 216 (M): CA 55.769 55.769 55.939 -0.170 RESID 216 (M): H 7.704 7.704 7.399 0.305 RESID 217 (S): N 114.896 114.896 115.498 -0.602 RESID 217 (S): HA 4.712 4.712 4.161 0.551 RESID 217 (S): CA 57.381 57.381 59.102 -1.722 RESID 217 (S): H 7.976 7.976 7.624 0.352 RESID 218 (K): N 122.161 122.161 126.540 -4.379 RESID 218 (K): CA 59.747 59.747 59.182 0.565 RESID 218 (K): H 8.340 8.340 8.804 -0.464 RESID 219 (D): N 117.236 117.236 119.443 -2.207 RESID 219 (D): CA 56.885 56.885 56.946 -0.061 RESID 219 (D): H 8.270 8.270 8.317 -0.047 RESID 220 (E): N 120.135 120.135 119.738 0.397 RESID 220 (E): HA 4.221 4.221 4.038 0.183 RESID 220 (E): CA 58.214 58.214 58.948 -0.734 RESID 220 (E): H 7.793 7.793 7.729 0.064 RESID 221 (I): N 120.312 120.312 119.854 0.458 RESID 221 (I): HA 3.818 3.818 3.862 -0.044 RESID 221 (I): CA 64.473 64.473 63.337 1.137 RESID 221 (I): H 7.914 7.914 7.530 0.384 RESID 222 (K): N 119.364 119.364 120.191 -0.827 RESID 222 (K): HA 4.154 4.154 4.009 0.145 RESID 222 (K): CA 59.674 59.674 58.978 0.696 RESID 222 (K): H 8.023 8.023 7.873 0.150 RESID 223 (R): N 118.474 118.474 119.362 -0.888 RESID 223 (R): HA 4.411 4.411 4.075 0.336 RESID 223 (R): CA 58.795 58.795 59.176 -0.381 RESID 223 (R): H 7.745 7.745 7.554 0.191 RESID 224 (E): N 118.550 118.550 118.666 -0.116 RESID 224 (E): CA 58.213 58.213 58.824 -0.611 RESID 224 (E): H 8.204 8.204 7.704 0.500 RESID 225 (Y): N 119.626 119.626 120.999 -1.373 RESID 225 (Y): HA 4.252 4.252 4.118 0.134 RESID 225 (Y): CA 61.040 61.040 61.370 -0.330 RESID 225 (Y): H 8.333 8.333 7.826 0.507 RESID 226 (K): N 118.110 118.110 118.045 0.065 RESID 226 (K): HA 3.958 3.958 3.838 0.120 RESID 226 (K): CA 57.890 57.890 59.238 -1.348 RESID 226 (K): H 7.976 7.976 7.562 0.414 RESID 227 (E): N 117.719 117.719 119.448 -1.729 RESID 227 (E): HA 4.188 4.188 4.029 0.159 RESID 227 (E): CA 57.241 57.241 58.992 -1.751 RESID 227 (E): H 7.866 7.866 7.673 0.193 RESID 228 (M): N 119.119 119.119 117.789 1.330 RESID 228 (M): CA 56.556 56.556 57.371 -0.815 RESID 228 (M): H 7.683 7.683 7.435 0.248 RESID 229 (E): N 120.999 120.999 118.415 2.584 RESID 229 (E): HA 4.138 4.138 4.194 -0.056 RESID 229 (E): CA 57.153 57.153 55.830 1.323 RESID 229 (E): H 8.139 8.139 7.562 0.577 RESID 230 (G): N 108.965 108.965 109.683 -0.718 RESID 230 (G): CA 45.003 45.003 45.651 -0.648 RESID 230 (G): H 8.123 8.123 7.365 0.758 RESID 231 (S): N 115.944 115.944 118.928 -2.984 RESID 231 (S): HA 4.771 4.771 4.660 0.111 RESID 231 (S): CA 56.111 56.111 56.327 -0.216 RESID 231 (S): H 7.931 7.931 8.380 -0.449 RESID 233 (E): N 119.071 119.071 121.611 -2.540 RESID 233 (E): HA 4.266 4.266 4.034 0.232 RESID 233 (E): CA 57.838 57.838 58.266 -0.428 RESID 233 (E): H 8.385 8.385 8.688 -0.303 RESID 234 (I): N 120.601 120.601 119.793 0.808 RESID 234 (I): CA 63.303 63.303 63.105 0.198 RESID 234 (I): H 7.773 7.773 8.079 -0.306 RESID 235 (K): N 120.451 120.451 118.845 1.606 RESID 235 (K): HA 4.209 4.209 4.064 0.145 RESID 235 (K): CA 59.121 59.121 58.450 0.671 RESID 235 (K): H 8.020 8.020 7.743 0.277 RESID 236 (S): N 113.609 113.609 115.305 -1.696 RESID 236 (S): HA 4.293 4.293 4.214 0.079 RESID 236 (S): CA 60.452 60.452 61.043 -0.591 RESID 236 (S): H 7.962 7.962 7.805 0.157 RESID 237 (K): N 122.074 122.074 121.614 0.460 RESID 237 (K): CA 57.883 57.883 59.129 -1.246 RESID 237 (K): H 7.919 7.919 7.731 0.188 RESID 238 (R): N 118.978 118.978 119.249 -0.271 RESID 238 (R): HA 4.058 4.058 4.011 0.047 RESID 238 (R): CA 58.860 58.860 58.854 0.006 RESID 238 (R): H 8.138 8.138 7.647 0.491 RESID 239 (R): N 118.881 118.881 119.510 -0.629 RESID 239 (R): HA 4.143 4.143 3.895 0.248 RESID 239 (R): CA 58.093 58.093 59.153 -1.060 RESID 239 (R): H 7.919 7.919 7.585 0.334 RESID 240 (Q): N 119.222 119.222 118.192 1.030 RESID 240 (Q): CA 57.592 57.592 58.131 -0.539 RESID 240 (Q): H 8.014 8.014 7.770 0.244 RESID 241 (F): N 120.243 120.243 121.854 -1.611 RESID 241 (F): HA 4.370 4.370 4.177 0.193 RESID 241 (F): CA 59.810 59.810 59.885 -0.075 RESID 241 (F): H 8.280 8.280 7.929 0.351 RESID 242 (H): N 117.219 117.219 117.842 -0.623 RESID 242 (H): CA 57.801 57.801 59.166 -1.365 RESID 242 (H): H 8.457 8.457 8.103 0.354 RESID 243 (Q): N 118.125 118.125 118.643 -0.518 RESID 243 (Q): CA 57.882 57.882 58.897 -1.015 RESID 243 (Q): H 8.077 8.077 7.711 0.366 RESID 244 (E): N 119.972 119.972 118.874 1.098 RESID 244 (E): HA 4.080 4.080 3.942 0.138 RESID 244 (E): CA 57.989 57.989 58.376 -0.387 RESID 244 (E): H 8.195 8.195 7.667 0.528 RESID 245 (I): N 119.490 119.490 119.302 0.188 RESID 245 (I): CA 63.401 63.401 63.457 -0.056 RESID 245 (I): H 8.004 8.004 7.103 0.901 RESID 246 (Q): N 120.075 120.075 120.304 -0.229 RESID 246 (Q): HA 4.277 4.277 4.059 0.218 RESID 246 (Q): CA 57.798 57.798 58.665 -0.867 RESID 246 (Q): H 8.045 8.045 7.853 0.192 RESID 247 (S): N 114.107 114.107 114.257 -0.150 RESID 247 (S): HA 4.375 4.375 4.320 0.055 RESID 247 (S): CA 59.540 59.540 60.784 -1.244 RESID 247 (S): H 7.922 7.922 7.804 0.118 RESID 248 (R): N 120.466 120.466 121.764 -1.298 RESID 248 (R): CA 56.071 56.071 56.648 -0.577 RESID 248 (R): H 7.757 7.757 7.416 0.341 RESID 249 (N): N 117.681 117.681 121.233 -3.552 RESID 249 (N): HA 4.748 4.748 4.603 0.145 RESID 249 (N): CA 53.204 53.204 53.910 -0.707 RESID 249 (N): H 8.178 8.178 7.941 0.237 RESID 250 (M): N 119.723 119.723 119.146 0.577 RESID 250 (M): HA 4.262 4.262 4.181 0.081 RESID 250 (M): CA 58.246 58.246 58.318 -0.072 RESID 250 (M): H 8.388 8.388 8.388 0.000 RESID 251 (R): N 117.005 117.005 120.045 -3.040 RESID 251 (R): HA 4.022 4.022 4.019 0.003 RESID 251 (R): CA 58.358 58.358 59.402 -1.044 RESID 251 (R): H 8.207 8.207 8.034 0.173 RESID 252 (E): N 117.352 117.352 119.404 -2.052 RESID 252 (E): CA 57.568 57.568 58.532 -0.964 RESID 252 (E): H 7.701 7.701 7.895 -0.194 RESID 253 (N): N 116.356 116.356 116.241 0.115 RESID 253 (N): HA 4.700 4.700 4.761 -0.061 RESID 253 (N): CA 54.255 54.255 53.203 1.052 RESID 253 (N): H 7.913 7.913 7.626 0.287 RESID 254 (V): N 118.438 118.438 117.307 1.131 RESID 254 (V): CA 63.314 63.314 63.296 0.018 RESID 254 (V): H 7.710 7.710 8.045 -0.335 RESID 255 (K): N 122.175 122.175 119.980 2.195 RESID 255 (K): CA 56.720 56.720 56.936 -0.216 RESID 255 (K): H 7.894 7.894 8.535 -0.641 RESID 256 (R): N 119.935 119.935 122.828 -2.893 RESID 256 (R): HA 4.318 4.318 4.198 0.120 RESID 256 (R): CA 56.654 56.654 56.034 0.620 RESID 256 (R): H 7.944 7.944 8.508 -0.564 RESID 257 (S): N 114.974 114.974 115.273 -0.299 RESID 257 (S): HA 4.432 4.432 4.345 0.087 RESID 257 (S): CA 58.820 58.820 58.311 0.509 RESID 257 (S): H 8.060 8.060 7.969 0.091 RESID 258 (S): N 116.707 116.707 119.361 -2.654 RESID 258 (S): HA 4.475 4.475 4.492 -0.017 RESID 258 (S): CA 58.688 58.688 58.977 -0.289 RESID 258 (S): H 8.095 8.095 8.655 -0.560 RESID 259 (V): N 120.429 120.429 124.616 -4.187 RESID 259 (V): HA 4.098 4.098 4.154 -0.056 RESID 259 (V): CA 62.802 62.802 62.784 0.018 RESID 259 (V): H 7.843 7.843 8.386 -0.543 RESID 260 (V): N 122.090 122.090 120.869 1.221 RESID 260 (V): CA 62.470 62.470 64.389 -1.919 RESID 260 (V): H 7.891 7.891 8.071 -0.180 RESID 261 (V): N 123.189 123.189 118.530 4.659 RESID 261 (V): HA 4.116 4.116 4.171 -0.055 RESID 261 (V): CA 62.061 62.061 62.188 -0.127 RESID 261 (V): H 7.990 7.990 7.568 0.422 RESID 262 (A): N 128.015 128.015 128.267 -0.252 RESID 262 (A): HA 4.380 4.380 4.633 -0.253 RESID 262 (A): CA 52.178 52.178 51.779 0.399 RESID 262 (A): H 8.161 8.161 8.105 0.056 N HA C CA CB H RESID -1 (G): -2.356 ----- ----- 0.640 ----- -0.907 RESID 212 (K): -2.673 0.160 ----- -0.959 ----- -0.115 RESID 213 (E): -1.284 0.161 ----- -1.986 ----- -0.232 RESID 214 (L): 1.692 0.159 ----- -1.426 ----- 0.013 RESID 215 (K): 0.277 ----- ----- -1.386 ----- 0.459 RESID 216 (M): 1.947 ----- ----- -0.170 ----- 0.305 RESID 217 (S): -0.602 0.551 ----- -1.722 ----- 0.352 RESID 218 (K): -4.379 ----- ----- 0.565 ----- -0.464 RESID 219 (D): -2.207 ----- ----- -0.061 ----- -0.047 RESID 220 (E): 0.397 0.183 ----- -0.734 ----- 0.064 RESID 221 (I): 0.458 -0.044 ----- 1.137 ----- 0.384 RESID 222 (K): -0.827 0.145 ----- 0.696 ----- 0.150 RESID 223 (R): -0.888 0.336 ----- -0.381 ----- 0.191 RESID 224 (E): -0.116 ----- ----- -0.611 ----- 0.500 RESID 225 (Y): -1.373 0.134 ----- -0.330 ----- 0.507 RESID 226 (K): 0.065 0.120 ----- -1.348 ----- 0.414 RESID 227 (E): -1.729 0.159 ----- -1.751 ----- 0.193 RESID 228 (M): 1.330 ----- ----- -0.815 ----- 0.248 RESID 229 (E): 2.584 -0.056 ----- 1.323 ----- 0.577 RESID 230 (G): -0.718 ----- ----- -0.648 ----- 0.758 RESID 231 (S): -2.984 0.111 ----- -0.216 ----- -0.449 RESID 233 (E): -2.540 0.232 ----- -0.428 ----- -0.303 RESID 234 (I): 0.808 ----- ----- 0.198 ----- -0.306 RESID 235 (K): 1.606 0.145 ----- 0.671 ----- 0.277 RESID 236 (S): -1.696 0.079 ----- -0.591 ----- 0.157 RESID 237 (K): 0.460 ----- ----- -1.246 ----- 0.188 RESID 238 (R): -0.271 0.047 ----- 0.006 ----- 0.491 RESID 239 (R): -0.629 0.248 ----- -1.060 ----- 0.334 RESID 240 (Q): 1.030 ----- ----- -0.539 ----- 0.244 RESID 241 (F): -1.611 0.193 ----- -0.075 ----- 0.351 RESID 242 (H): -0.623 ----- ----- -1.365 ----- 0.354 RESID 243 (Q): -0.518 ----- ----- -1.015 ----- 0.366 RESID 244 (E): 1.098 0.138 ----- -0.387 ----- 0.528 RESID 245 (I): 0.188 ----- ----- -0.056 ----- 0.901 RESID 246 (Q): -0.229 0.218 ----- -0.867 ----- 0.192 RESID 247 (S): -0.150 0.055 ----- -1.244 ----- 0.118 RESID 248 (R): -1.298 ----- ----- -0.577 ----- 0.341 RESID 249 (N): -3.552 0.145 ----- -0.707 ----- 0.237 RESID 250 (M): 0.577 0.081 ----- -0.072 ----- 0.000 RESID 251 (R): -3.040 0.003 ----- -1.044 ----- 0.173 RESID 252 (E): -2.052 ----- ----- -0.964 ----- -0.194 RESID 253 (N): 0.115 -0.061 ----- 1.052 ----- 0.287 RESID 254 (V): 1.131 ----- ----- 0.018 ----- -0.335 RESID 255 (K): 2.195 ----- ----- -0.216 ----- -0.641 RESID 256 (R): -2.893 0.120 ----- 0.620 ----- -0.564 RESID 257 (S): -0.299 0.087 ----- 0.509 ----- 0.091 RESID 258 (S): -2.654 -0.017 ----- -0.289 ----- -0.560 RESID 259 (V): -4.187 -0.056 ----- 0.018 ----- -0.543 RESID 260 (V): 1.221 ----- ----- -1.919 ----- -0.180 RESID 261 (V): 4.659 -0.055 ----- -0.127 ----- 0.422 RESID 262 (A): -0.252 -0.253 ----- 0.399 ----- 0.056 DATA CS_STAT_INFO N RMS: 1.931 ppm Count: 52 Average Difference: 0.588 +/- 1.857 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 37 Average Difference: -0.129 +/- 0.146 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.930 ppm Count: 52 Average Difference: 0.376 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 52 Average Difference: -0.094 +/- 0.388 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 119.101 -1.878 RESID -2 (L): HA 4.230 4.230 4.552 -0.322 RESID -2 (L): CA 56.876 56.876 55.978 0.898 RESID -2 (L): H 8.057 8.057 8.369 -0.312 RESID -1 (G): N 106.874 106.874 106.899 -0.025 RESID -1 (G): CA 46.612 46.612 46.217 0.395 RESID -1 (G): H 7.984 7.984 8.564 -0.580 RESID 212 (K): N 118.975 118.975 121.125 -2.150 RESID 212 (K): HA 4.108 4.108 4.098 0.010 RESID 212 (K): CA 58.402 58.402 58.334 0.068 RESID 212 (K): H 7.889 7.889 7.900 -0.011 RESID 213 (E): N 117.397 117.397 119.027 -1.630 RESID 213 (E): HA 4.234 4.234 4.162 0.072 RESID 213 (E): CA 56.825 56.825 58.107 -1.282 RESID 213 (E): H 7.706 7.706 8.002 -0.296 RESID 214 (L): N 121.336 121.336 121.520 -0.184 RESID 214 (L): HA 4.242 4.242 4.060 0.182 RESID 214 (L): CA 56.082 56.082 57.746 -1.664 RESID 214 (L): H 7.762 7.762 7.502 0.260 RESID 215 (K): N 119.288 119.288 116.985 2.303 RESID 215 (K): CA 57.321 57.321 58.709 -1.388 RESID 215 (K): H 8.028 8.028 7.586 0.442 RESID 216 (M): N 118.857 118.857 114.077 4.780 RESID 216 (M): CA 55.769 55.769 56.353 -0.584 RESID 216 (M): H 7.704 7.704 7.438 0.266 RESID 217 (S): N 114.896 114.896 119.158 -4.262 RESID 217 (S): HA 4.712 4.712 4.399 0.314 RESID 217 (S): CA 57.381 57.381 59.338 -1.957 RESID 217 (S): H 7.976 7.976 7.770 0.206 RESID 218 (K): N 122.161 122.161 124.797 -2.636 RESID 218 (K): CA 59.747 59.747 58.856 0.891 RESID 218 (K): H 8.340 8.340 8.688 -0.348 RESID 219 (D): N 117.236 117.236 120.412 -3.176 RESID 219 (D): CA 56.885 56.885 56.730 0.155 RESID 219 (D): H 8.270 8.270 8.359 -0.089 RESID 220 (E): N 120.135 120.135 119.738 0.397 RESID 220 (E): HA 4.221 4.221 4.102 0.119 RESID 220 (E): CA 58.214 58.214 59.401 -1.187 RESID 220 (E): H 7.793 7.793 8.405 -0.612 RESID 221 (I): N 120.312 120.312 119.169 1.143 RESID 221 (I): HA 3.818 3.818 3.847 -0.029 RESID 221 (I): CA 64.473 64.473 62.935 1.538 RESID 221 (I): H 7.914 7.914 7.402 0.512 RESID 222 (K): N 119.364 119.364 119.626 -0.262 RESID 222 (K): HA 4.154 4.154 4.061 0.093 RESID 222 (K): CA 59.674 59.674 59.589 0.085 RESID 222 (K): H 8.023 8.023 8.055 -0.032 RESID 223 (R): N 118.474 118.474 118.605 -0.131 RESID 223 (R): HA 4.411 4.411 4.193 0.218 RESID 223 (R): CA 58.795 58.795 58.487 0.307 RESID 223 (R): H 7.745 7.745 8.259 -0.514 RESID 224 (E): N 118.550 118.550 119.811 -1.261 RESID 224 (E): CA 58.213 58.213 58.917 -0.704 RESID 224 (E): H 8.204 8.204 7.964 0.240 RESID 225 (Y): N 119.626 119.626 119.422 0.204 RESID 225 (Y): HA 4.252 4.252 4.296 -0.044 RESID 225 (Y): CA 61.040 61.040 60.257 0.783 RESID 225 (Y): H 8.333 8.333 7.677 0.656 RESID 226 (K): N 118.110 118.110 119.111 -1.001 RESID 226 (K): HA 3.958 3.958 3.856 0.102 RESID 226 (K): CA 57.890 57.890 59.953 -2.063 RESID 226 (K): H 7.976 7.976 7.643 0.333 RESID 227 (E): N 117.719 117.719 118.704 -0.985 RESID 227 (E): HA 4.188 4.188 4.009 0.179 RESID 227 (E): CA 57.241 57.241 58.951 -1.710 RESID 227 (E): H 7.866 7.866 7.622 0.244 RESID 228 (M): N 119.119 119.119 116.300 2.819 RESID 228 (M): CA 56.556 56.556 57.201 -0.645 RESID 228 (M): H 7.683 7.683 7.349 0.334 RESID 229 (E): N 120.999 120.999 117.445 3.554 RESID 229 (E): HA 4.138 4.138 3.949 0.189 RESID 229 (E): CA 57.153 57.153 57.677 -0.524 RESID 229 (E): H 8.139 8.139 7.320 0.819 RESID 230 (G): N 108.965 108.965 109.271 -0.306 RESID 230 (G): CA 45.003 45.003 45.472 -0.469 RESID 230 (G): H 8.123 8.123 7.884 0.239 RESID 231 (S): N 115.944 115.944 117.374 -1.430 RESID 231 (S): HA 4.771 4.771 4.628 0.143 RESID 231 (S): CA 56.111 56.111 57.315 -1.204 RESID 231 (S): H 7.931 7.931 8.355 -0.424 RESID 233 (E): N 119.071 119.071 119.340 -0.269 RESID 233 (E): HA 4.266 4.266 4.016 0.250 RESID 233 (E): CA 57.838 57.838 59.576 -1.738 RESID 233 (E): H 8.385 8.385 8.362 0.023 RESID 234 (I): N 120.601 120.601 119.815 0.786 RESID 234 (I): CA 63.303 63.303 63.617 -0.314 RESID 234 (I): H 7.773 7.773 7.498 0.275 RESID 235 (K): N 120.451 120.451 119.768 0.683 RESID 235 (K): HA 4.209 4.209 3.938 0.271 RESID 235 (K): CA 59.121 59.121 59.854 -0.733 RESID 235 (K): H 8.020 8.020 7.994 0.026 RESID 236 (S): N 113.609 113.609 115.697 -2.088 RESID 236 (S): HA 4.293 4.293 4.199 0.094 RESID 236 (S): CA 60.452 60.452 61.887 -1.435 RESID 236 (S): H 7.962 7.962 8.257 -0.295 RESID 237 (K): N 122.074 122.074 122.315 -0.241 RESID 237 (K): CA 57.883 57.883 58.649 -0.766 RESID 237 (K): H 7.919 7.919 7.827 0.092 RESID 238 (R): N 118.978 118.978 119.059 -0.081 RESID 238 (R): HA 4.058 4.058 4.067 -0.009 RESID 238 (R): CA 58.860 58.860 59.093 -0.233 RESID 238 (R): H 8.138 8.138 7.654 0.484 RESID 239 (R): N 118.881 118.881 119.928 -1.047 RESID 239 (R): HA 4.143 4.143 4.183 -0.040 RESID 239 (R): CA 58.093 58.093 59.637 -1.544 RESID 239 (R): H 7.919 7.919 7.791 0.128 RESID 240 (Q): N 119.222 119.222 118.269 0.953 RESID 240 (Q): CA 57.592 57.592 58.607 -1.015 RESID 240 (Q): H 8.014 8.014 7.804 0.210 RESID 241 (F): N 120.243 120.243 121.358 -1.115 RESID 241 (F): HA 4.370 4.370 4.132 0.238 RESID 241 (F): CA 59.810 59.810 61.183 -1.373 RESID 241 (F): H 8.280 8.280 7.806 0.474 RESID 242 (H): N 117.219 117.219 116.798 0.421 RESID 242 (H): CA 57.801 57.801 60.272 -2.471 RESID 242 (H): H 8.457 8.457 7.749 0.708 RESID 243 (Q): N 118.125 118.125 118.180 -0.055 RESID 243 (Q): CA 57.882 57.882 58.535 -0.653 RESID 243 (Q): H 8.077 8.077 8.002 0.075 RESID 244 (E): N 119.972 119.972 120.468 -0.496 RESID 244 (E): HA 4.080 4.080 4.035 0.045 RESID 244 (E): CA 57.989 57.989 59.217 -1.228 RESID 244 (E): H 8.195 8.195 7.771 0.424 RESID 245 (I): N 119.490 119.490 114.736 4.754 RESID 245 (I): CA 63.401 63.401 62.645 0.756 RESID 245 (I): H 8.004 8.004 7.210 0.794 RESID 246 (Q): N 120.075 120.075 119.311 0.764 RESID 246 (Q): HA 4.277 4.277 4.113 0.164 RESID 246 (Q): CA 57.798 57.798 58.106 -0.308 RESID 246 (Q): H 8.045 8.045 7.563 0.482 RESID 247 (S): N 114.107 114.107 114.678 -0.571 RESID 247 (S): HA 4.375 4.375 4.267 0.108 RESID 247 (S): CA 59.540 59.540 61.292 -1.752 RESID 247 (S): H 7.922 7.922 7.699 0.223 RESID 248 (R): N 120.466 120.466 120.316 0.150 RESID 248 (R): CA 56.071 56.071 56.260 -0.189 RESID 248 (R): H 7.757 7.757 7.729 0.028 RESID 249 (N): N 117.681 117.681 119.457 -1.776 RESID 249 (N): HA 4.748 4.748 4.533 0.215 RESID 249 (N): CA 53.204 53.204 54.698 -1.494 RESID 249 (N): H 8.178 8.178 7.825 0.353 RESID 250 (M): N 119.723 119.723 117.584 2.139 RESID 250 (M): HA 4.262 4.262 4.345 -0.083 RESID 250 (M): CA 58.246 58.246 58.605 -0.359 RESID 250 (M): H 8.388 8.388 7.319 1.069 RESID 251 (R): N 117.005 117.005 119.291 -2.286 RESID 251 (R): HA 4.022 4.022 3.998 0.024 RESID 251 (R): CA 58.358 58.358 58.412 -0.054 RESID 251 (R): H 8.207 8.207 8.036 0.171 RESID 252 (E): N 117.352 117.352 117.762 -0.410 RESID 252 (E): CA 57.568 57.568 58.227 -0.659 RESID 252 (E): H 7.701 7.701 7.597 0.104 RESID 253 (N): N 116.356 116.356 117.843 -1.487 RESID 253 (N): HA 4.700 4.700 4.573 0.127 RESID 253 (N): CA 54.255 54.255 55.229 -0.974 RESID 253 (N): H 7.913 7.913 7.876 0.037 RESID 254 (V): N 118.438 118.438 118.401 0.037 RESID 254 (V): CA 63.314 63.314 62.179 1.135 RESID 254 (V): H 7.710 7.710 7.697 0.013 RESID 255 (K): N 122.175 122.175 122.644 -0.469 RESID 255 (K): CA 56.720 56.720 55.582 1.138 RESID 255 (K): H 7.894 7.894 8.138 -0.244 RESID 256 (R): N 119.935 119.935 125.540 -5.605 RESID 256 (R): HA 4.318 4.318 4.190 0.128 RESID 256 (R): CA 56.654 56.654 57.484 -0.830 RESID 256 (R): H 7.944 7.944 8.722 -0.778 RESID 257 (S): N 114.974 114.974 116.129 -1.155 RESID 257 (S): HA 4.432 4.432 4.151 0.281 RESID 257 (S): CA 58.820 58.820 59.232 -0.412 RESID 257 (S): H 8.060 8.060 8.780 -0.720 RESID 258 (S): N 116.707 116.707 114.504 2.203 RESID 258 (S): HA 4.475 4.475 4.072 0.403 RESID 258 (S): CA 58.688 58.688 59.230 -0.542 RESID 258 (S): H 8.095 8.095 7.455 0.640 RESID 259 (V): N 120.429 120.429 122.358 -1.929 RESID 259 (V): HA 4.098 4.098 4.009 0.089 RESID 259 (V): CA 62.802 62.802 62.165 0.637 RESID 259 (V): H 7.843 7.843 8.185 -0.342 RESID 260 (V): N 122.090 122.090 125.288 -3.198 RESID 260 (V): CA 62.470 62.470 62.932 -0.462 RESID 260 (V): H 7.891 7.891 8.289 -0.398 RESID 261 (V): N 123.189 123.189 126.904 -3.715 RESID 261 (V): HA 4.116 4.116 4.010 0.106 RESID 261 (V): CA 62.061 62.061 63.494 -1.433 RESID 261 (V): H 7.990 7.990 8.152 -0.162 RESID 262 (A): N 128.015 128.015 129.368 -1.353 RESID 262 (A): HA 4.380 4.380 3.982 0.398 RESID 262 (A): CA 52.178 52.178 51.731 0.447 RESID 262 (A): H 8.161 8.161 8.503 -0.342 N HA C CA CB H RESID -1 (G): -0.025 ----- ----- 0.395 ----- -0.580 RESID 212 (K): -2.150 0.010 ----- 0.068 ----- -0.011 RESID 213 (E): -1.630 0.072 ----- -1.282 ----- -0.296 RESID 214 (L): -0.184 0.182 ----- -1.664 ----- 0.260 RESID 215 (K): 2.303 ----- ----- -1.388 ----- 0.442 RESID 216 (M): 4.780 ----- ----- -0.584 ----- 0.266 RESID 217 (S): -4.262 0.314 ----- -1.957 ----- 0.206 RESID 218 (K): -2.636 ----- ----- 0.891 ----- -0.348 RESID 219 (D): -3.176 ----- ----- 0.155 ----- -0.089 RESID 220 (E): 0.397 0.119 ----- -1.187 ----- -0.612 RESID 221 (I): 1.143 -0.029 ----- 1.538 ----- 0.512 RESID 222 (K): -0.262 0.093 ----- 0.085 ----- -0.032 RESID 223 (R): -0.131 0.218 ----- 0.307 ----- -0.514 RESID 224 (E): -1.261 ----- ----- -0.704 ----- 0.240 RESID 225 (Y): 0.204 -0.044 ----- 0.783 ----- 0.656 RESID 226 (K): -1.001 0.102 ----- -2.063 ----- 0.333 RESID 227 (E): -0.985 0.179 ----- -1.710 ----- 0.244 RESID 228 (M): 2.819 ----- ----- -0.645 ----- 0.334 RESID 229 (E): 3.554 0.189 ----- -0.524 ----- 0.819 RESID 230 (G): -0.306 ----- ----- -0.469 ----- 0.239 RESID 231 (S): -1.430 0.143 ----- -1.204 ----- -0.424 RESID 233 (E): -0.269 0.250 ----- -1.738 ----- 0.023 RESID 234 (I): 0.786 ----- ----- -0.314 ----- 0.275 RESID 235 (K): 0.683 0.271 ----- -0.733 ----- 0.026 RESID 236 (S): -2.088 0.094 ----- -1.435 ----- -0.295 RESID 237 (K): -0.241 ----- ----- -0.766 ----- 0.092 RESID 238 (R): -0.081 -0.009 ----- -0.233 ----- 0.484 RESID 239 (R): -1.047 -0.040 ----- -1.544 ----- 0.128 RESID 240 (Q): 0.953 ----- ----- -1.015 ----- 0.210 RESID 241 (F): -1.115 0.238 ----- -1.373 ----- 0.474 RESID 242 (H): 0.421 ----- ----- -2.471 ----- 0.708 RESID 243 (Q): -0.055 ----- ----- -0.653 ----- 0.075 RESID 244 (E): -0.496 0.045 ----- -1.228 ----- 0.424 RESID 245 (I): 4.754 ----- ----- 0.756 ----- 0.794 RESID 246 (Q): 0.764 0.164 ----- -0.308 ----- 0.482 RESID 247 (S): -0.571 0.108 ----- -1.752 ----- 0.223 RESID 248 (R): 0.150 ----- ----- -0.189 ----- 0.028 RESID 249 (N): -1.776 0.215 ----- -1.494 ----- 0.353 RESID 250 (M): 2.139 -0.083 ----- -0.359 ----- 1.069 RESID 251 (R): -2.286 0.024 ----- -0.054 ----- 0.171 RESID 252 (E): -0.410 ----- ----- -0.659 ----- 0.104 RESID 253 (N): -1.487 0.127 ----- -0.974 ----- 0.037 RESID 254 (V): 0.037 ----- ----- 1.135 ----- 0.013 RESID 255 (K): -0.469 ----- ----- 1.138 ----- -0.244 RESID 256 (R): -5.605 0.128 ----- -0.830 ----- -0.778 RESID 257 (S): -1.155 0.281 ----- -0.412 ----- -0.720 RESID 258 (S): 2.203 0.403 ----- -0.542 ----- 0.640 RESID 259 (V): -1.929 0.089 ----- 0.637 ----- -0.342 RESID 260 (V): -3.198 ----- ----- -0.462 ----- -0.398 RESID 261 (V): -3.715 0.106 ----- -1.433 ----- -0.162 RESID 262 (A): -1.353 0.398 ----- 0.447 ----- -0.342 DATA CS_STAT_INFO N RMS: 2.046 ppm Count: 52 Average Difference: 0.434 +/- 2.018 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 37 Average Difference: -0.138 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 52 Average Difference: 0.560 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 52 Average Difference: -0.094 +/- 0.414 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID -2 (L): N 117.223 117.223 121.267 -4.044 RESID -2 (L): HA 4.230 4.230 4.571 -0.341 RESID -2 (L): CA 56.876 56.876 55.614 1.262 RESID -2 (L): H 8.057 8.057 8.184 -0.127 RESID -1 (G): N 106.874 106.874 107.636 -0.762 RESID -1 (G): CA 46.612 46.612 45.859 0.753 RESID -1 (G): H 7.984 7.984 8.387 -0.403 RESID 212 (K): N 118.975 118.975 122.088 -3.113 RESID 212 (K): HA 4.108 4.108 3.920 0.188 RESID 212 (K): CA 58.402 58.402 59.478 -1.076 RESID 212 (K): H 7.889 7.889 8.003 -0.114 RESID 213 (E): N 117.397 117.397 119.006 -1.609 RESID 213 (E): HA 4.234 4.234 4.062 0.172 RESID 213 (E): CA 56.825 56.825 59.429 -2.604 RESID 213 (E): H 7.706 7.706 7.979 -0.273 RESID 214 (L): N 121.336 121.336 119.862 1.474 RESID 214 (L): HA 4.242 4.242 3.989 0.253 RESID 214 (L): CA 56.082 56.082 57.834 -1.752 RESID 214 (L): H 7.762 7.762 7.696 0.066 RESID 215 (K): N 119.288 119.288 116.908 2.380 RESID 215 (K): CA 57.321 57.321 58.624 -1.303 RESID 215 (K): H 8.028 8.028 7.774 0.254 RESID 216 (M): N 118.857 118.857 117.524 1.333 RESID 216 (M): CA 55.769 55.769 57.930 -2.161 RESID 216 (M): H 7.704 7.704 8.172 -0.468 RESID 217 (S): N 114.896 114.896 113.001 1.895 RESID 217 (S): HA 4.712 4.712 4.125 0.587 RESID 217 (S): CA 57.381 57.381 59.067 -1.686 RESID 217 (S): H 7.976 7.976 8.102 -0.126 RESID 218 (K): N 122.161 122.161 124.282 -2.121 RESID 218 (K): CA 59.747 59.747 59.327 0.420 RESID 218 (K): H 8.340 8.340 8.626 -0.286 RESID 219 (D): N 117.236 117.236 117.032 0.204 RESID 219 (D): CA 56.885 56.885 57.100 -0.215 RESID 219 (D): H 8.270 8.270 8.307 -0.037 RESID 220 (E): N 120.135 120.135 119.850 0.285 RESID 220 (E): HA 4.221 4.221 4.137 0.084 RESID 220 (E): CA 58.214 58.214 59.094 -0.880 RESID 220 (E): H 7.793 7.793 7.625 0.168 RESID 221 (I): N 120.312 120.312 119.321 0.991 RESID 221 (I): HA 3.818 3.818 3.828 -0.010 RESID 221 (I): CA 64.473 64.473 63.076 1.397 RESID 221 (I): H 7.914 7.914 7.380 0.534 RESID 222 (K): N 119.364 119.364 120.374 -1.010 RESID 222 (K): HA 4.154 4.154 3.967 0.187 RESID 222 (K): CA 59.674 59.674 59.704 -0.030 RESID 222 (K): H 8.023 8.023 7.605 0.418 RESID 223 (R): N 118.474 118.474 118.182 0.292 RESID 223 (R): HA 4.411 4.411 4.076 0.335 RESID 223 (R): CA 58.795 58.795 59.352 -0.557 RESID 223 (R): H 7.745 7.745 7.630 0.115 RESID 224 (E): N 118.550 118.550 119.219 -0.669 RESID 224 (E): CA 58.213 58.213 58.848 -0.635 RESID 224 (E): H 8.204 8.204 7.683 0.521 RESID 225 (Y): N 119.626 119.626 120.892 -1.266 RESID 225 (Y): HA 4.252 4.252 4.203 0.049 RESID 225 (Y): CA 61.040 61.040 61.516 -0.476 RESID 225 (Y): H 8.333 8.333 7.836 0.497 RESID 226 (K): N 118.110 118.110 118.840 -0.730 RESID 226 (K): HA 3.958 3.958 3.937 0.021 RESID 226 (K): CA 57.890 57.890 59.622 -1.732 RESID 226 (K): H 7.976 7.976 7.881 0.095 RESID 227 (E): N 117.719 117.719 118.827 -1.108 RESID 227 (E): HA 4.188 4.188 4.001 0.187 RESID 227 (E): CA 57.241 57.241 58.908 -1.667 RESID 227 (E): H 7.866 7.866 7.593 0.273 RESID 228 (M): N 119.119 119.119 117.173 1.946 RESID 228 (M): CA 56.556 56.556 58.406 -1.850 RESID 228 (M): H 7.683 7.683 7.708 -0.025 RESID 229 (E): N 120.999 120.999 118.130 2.869 RESID 229 (E): HA 4.138 4.138 4.034 0.104 RESID 229 (E): CA 57.153 57.153 58.172 -1.019 RESID 229 (E): H 8.139 8.139 7.459 0.680 RESID 230 (G): N 108.965 108.965 108.733 0.232 RESID 230 (G): CA 45.003 45.003 46.049 -1.046 RESID 230 (G): H 8.123 8.123 7.518 0.605 RESID 231 (S): N 115.944 115.944 113.257 2.687 RESID 231 (S): HA 4.771 4.771 4.591 0.180 RESID 231 (S): CA 56.111 56.111 57.206 -1.095 RESID 231 (S): H 7.931 7.931 8.349 -0.418 RESID 233 (E): N 119.071 119.071 122.974 -3.903 RESID 233 (E): HA 4.266 4.266 4.030 0.236 RESID 233 (E): CA 57.838 57.838 58.744 -0.906 RESID 233 (E): H 8.385 8.385 8.119 0.266 RESID 234 (I): N 120.601 120.601 120.363 0.238 RESID 234 (I): CA 63.303 63.303 63.604 -0.301 RESID 234 (I): H 7.773 7.773 7.952 -0.179 RESID 235 (K): N 120.451 120.451 118.332 2.119 RESID 235 (K): HA 4.209 4.209 4.130 0.079 RESID 235 (K): CA 59.121 59.121 58.661 0.460 RESID 235 (K): H 8.020 8.020 8.640 -0.620 RESID 236 (S): N 113.609 113.609 116.104 -2.495 RESID 236 (S): HA 4.293 4.293 4.205 0.088 RESID 236 (S): CA 60.452 60.452 61.441 -0.988 RESID 236 (S): H 7.962 7.962 7.577 0.385 RESID 237 (K): N 122.074 122.074 121.686 0.388 RESID 237 (K): CA 57.883 57.883 59.115 -1.232 RESID 237 (K): H 7.919 7.919 7.664 0.255 RESID 238 (R): N 118.978 118.978 118.176 0.802 RESID 238 (R): HA 4.058 4.058 4.094 -0.036 RESID 238 (R): CA 58.860 58.860 59.244 -0.384 RESID 238 (R): H 8.138 8.138 7.579 0.559 RESID 239 (R): N 118.881 118.881 119.068 -0.187 RESID 239 (R): HA 4.143 4.143 4.242 -0.099 RESID 239 (R): CA 58.093 58.093 58.786 -0.693 RESID 239 (R): H 7.919 7.919 7.609 0.310 RESID 240 (Q): N 119.222 119.222 117.898 1.324 RESID 240 (Q): CA 57.592 57.592 58.653 -1.061 RESID 240 (Q): H 8.014 8.014 7.776 0.238 RESID 241 (F): N 120.243 120.243 120.202 0.041 RESID 241 (F): HA 4.370 4.370 4.111 0.259 RESID 241 (F): CA 59.810 59.810 61.431 -1.621 RESID 241 (F): H 8.280 8.280 7.576 0.704 RESID 242 (H): N 117.219 117.219 115.832 1.387 RESID 242 (H): CA 57.801 57.801 59.557 -1.756 RESID 242 (H): H 8.457 8.457 7.514 0.943 RESID 243 (Q): N 118.125 118.125 120.592 -2.467 RESID 243 (Q): CA 57.882 57.882 58.566 -0.685 RESID 243 (Q): H 8.077 8.077 8.597 -0.520 RESID 244 (E): N 119.972 119.972 120.572 -0.600 RESID 244 (E): HA 4.080 4.080 4.039 0.041 RESID 244 (E): CA 57.989 57.989 58.970 -0.981 RESID 244 (E): H 8.195 8.195 7.598 0.597 RESID 245 (I): N 119.490 119.490 120.046 -0.556 RESID 245 (I): CA 63.401 63.401 64.799 -1.398 RESID 245 (I): H 8.004 8.004 7.195 0.809 RESID 246 (Q): N 120.075 120.075 119.424 0.651 RESID 246 (Q): HA 4.277 4.277 3.946 0.331 RESID 246 (Q): CA 57.798 57.798 59.493 -1.695 RESID 246 (Q): H 8.045 8.045 8.060 -0.015 RESID 247 (S): N 114.107 114.107 115.444 -1.337 RESID 247 (S): HA 4.375 4.375 4.181 0.194 RESID 247 (S): CA 59.540 59.540 61.508 -1.968 RESID 247 (S): H 7.922 7.922 7.909 0.013 RESID 248 (R): N 120.466 120.466 120.924 -0.458 RESID 248 (R): CA 56.071 56.071 58.122 -2.051 RESID 248 (R): H 7.757 7.757 7.936 -0.179 RESID 249 (N): N 117.681 117.681 119.353 -1.672 RESID 249 (N): HA 4.748 4.748 4.504 0.244 RESID 249 (N): CA 53.204 53.204 55.958 -2.754 RESID 249 (N): H 8.178 8.178 7.915 0.263 RESID 250 (M): N 119.723 119.723 119.847 -0.124 RESID 250 (M): HA 4.262 4.262 4.191 0.071 RESID 250 (M): CA 58.246 58.246 57.697 0.549 RESID 250 (M): H 8.388 8.388 7.545 0.843 RESID 251 (R): N 117.005 117.005 119.050 -2.045 RESID 251 (R): HA 4.022 4.022 3.949 0.073 RESID 251 (R): CA 58.358 58.358 58.893 -0.535 RESID 251 (R): H 8.207 8.207 7.511 0.696 RESID 252 (E): N 117.352 117.352 117.006 0.346 RESID 252 (E): CA 57.568 57.568 58.470 -0.902 RESID 252 (E): H 7.701 7.701 7.934 -0.233 RESID 253 (N): N 116.356 116.356 115.811 0.545 RESID 253 (N): HA 4.700 4.700 4.537 0.163 RESID 253 (N): CA 54.255 54.255 54.986 -0.731 RESID 253 (N): H 7.913 7.913 7.667 0.246 RESID 254 (V): N 118.438 118.438 116.100 2.338 RESID 254 (V): CA 63.314 63.314 63.791 -0.477 RESID 254 (V): H 7.710 7.710 7.757 -0.047 RESID 255 (K): N 122.175 122.175 113.939 8.236 RESID 255 (K): CA 56.720 56.720 57.537 -0.817 RESID 255 (K): H 7.894 7.894 8.351 -0.457 RESID 256 (R): N 119.935 119.935 121.136 -1.201 RESID 256 (R): HA 4.318 4.318 4.333 -0.015 RESID 256 (R): CA 56.654 56.654 56.714 -0.060 RESID 256 (R): H 7.944 7.944 8.019 -0.075 RESID 257 (S): N 114.974 114.974 114.619 0.355 RESID 257 (S): HA 4.432 4.432 4.292 0.140 RESID 257 (S): CA 58.820 58.820 60.347 -1.527 RESID 257 (S): H 8.060 8.060 8.220 -0.160 RESID 258 (S): N 116.707 116.707 116.153 0.554 RESID 258 (S): HA 4.475 4.475 4.611 -0.136 RESID 258 (S): CA 58.688 58.688 58.174 0.514 RESID 258 (S): H 8.095 8.095 7.793 0.302 RESID 259 (V): N 120.429 120.429 123.296 -2.867 RESID 259 (V): HA 4.098 4.098 3.864 0.234 RESID 259 (V): CA 62.802 62.802 64.676 -1.874 RESID 259 (V): H 7.843 7.843 8.502 -0.659 RESID 260 (V): N 122.090 122.090 115.956 6.134 RESID 260 (V): CA 62.470 62.470 62.456 0.014 RESID 260 (V): H 7.891 7.891 7.700 0.191 RESID 261 (V): N 123.189 123.189 117.365 5.824 RESID 261 (V): HA 4.116 4.116 4.614 -0.498 RESID 261 (V): CA 62.061 62.061 60.780 1.281 RESID 261 (V): H 7.990 7.990 7.766 0.224 RESID 262 (A): N 128.015 128.015 122.943 5.072 RESID 262 (A): HA 4.380 4.380 4.013 0.367 RESID 262 (A): CA 52.178 52.178 53.065 -0.887 RESID 262 (A): H 8.161 8.161 8.615 -0.454 N HA C CA CB H RESID -1 (G): -0.762 ----- ----- 0.753 ----- -0.403 RESID 212 (K): -3.113 0.188 ----- -1.076 ----- -0.114 RESID 213 (E): -1.609 0.172 ----- -2.604 ----- -0.273 RESID 214 (L): 1.474 0.253 ----- -1.752 ----- 0.066 RESID 215 (K): 2.380 ----- ----- -1.303 ----- 0.254 RESID 216 (M): 1.333 ----- ----- -2.161 ----- -0.468 RESID 217 (S): 1.895 0.587 ----- -1.686 ----- -0.126 RESID 218 (K): -2.121 ----- ----- 0.420 ----- -0.286 RESID 219 (D): 0.204 ----- ----- -0.215 ----- -0.037 RESID 220 (E): 0.285 0.084 ----- -0.880 ----- 0.168 RESID 221 (I): 0.991 -0.010 ----- 1.397 ----- 0.534 RESID 222 (K): -1.010 0.187 ----- -0.030 ----- 0.418 RESID 223 (R): 0.292 0.335 ----- -0.557 ----- 0.115 RESID 224 (E): -0.669 ----- ----- -0.635 ----- 0.521 RESID 225 (Y): -1.266 0.049 ----- -0.476 ----- 0.497 RESID 226 (K): -0.730 0.021 ----- -1.732 ----- 0.095 RESID 227 (E): -1.108 0.187 ----- -1.667 ----- 0.273 RESID 228 (M): 1.946 ----- ----- -1.850 ----- -0.025 RESID 229 (E): 2.869 0.104 ----- -1.019 ----- 0.680 RESID 230 (G): 0.232 ----- ----- -1.046 ----- 0.605 RESID 231 (S): 2.687 0.180 ----- -1.095 ----- -0.418 RESID 233 (E): -3.903 0.236 ----- -0.906 ----- 0.266 RESID 234 (I): 0.238 ----- ----- -0.301 ----- -0.179 RESID 235 (K): 2.119 0.079 ----- 0.460 ----- -0.620 RESID 236 (S): -2.495 0.088 ----- -0.988 ----- 0.385 RESID 237 (K): 0.388 ----- ----- -1.232 ----- 0.255 RESID 238 (R): 0.802 -0.036 ----- -0.384 ----- 0.559 RESID 239 (R): -0.187 -0.099 ----- -0.693 ----- 0.310 RESID 240 (Q): 1.324 ----- ----- -1.061 ----- 0.238 RESID 241 (F): 0.041 0.259 ----- -1.621 ----- 0.704 RESID 242 (H): 1.387 ----- ----- -1.756 ----- 0.943 RESID 243 (Q): -2.467 ----- ----- -0.685 ----- -0.520 RESID 244 (E): -0.600 0.041 ----- -0.981 ----- 0.597 RESID 245 (I): -0.556 ----- ----- -1.398 ----- 0.809 RESID 246 (Q): 0.651 0.331 ----- -1.695 ----- -0.015 RESID 247 (S): -1.337 0.194 ----- -1.968 ----- 0.013 RESID 248 (R): -0.458 ----- ----- -2.051 ----- -0.179 RESID 249 (N): -1.672 0.244 ----- -2.754 ----- 0.263 RESID 250 (M): -0.124 0.071 ----- 0.549 ----- 0.843 RESID 251 (R): -2.045 0.073 ----- -0.535 ----- 0.696 RESID 252 (E): 0.346 ----- ----- -0.902 ----- -0.233 RESID 253 (N): 0.545 0.163 ----- -0.731 ----- 0.246 RESID 254 (V): 2.338 ----- ----- -0.477 ----- -0.047 RESID 255 (K): 8.236 ----- ----- -0.817 ----- -0.457 RESID 256 (R): -1.201 -0.015 ----- -0.060 ----- -0.075 RESID 257 (S): 0.355 0.140 ----- -1.527 ----- -0.160 RESID 258 (S): 0.554 -0.136 ----- 0.514 ----- 0.302 RESID 259 (V): -2.867 0.234 ----- -1.874 ----- -0.659 RESID 260 (V): 6.134 ----- ----- 0.014 ----- 0.191 RESID 261 (V): 5.824 -0.498 ----- 1.281 ----- 0.224 RESID 262 (A): 5.072 0.367 ----- -0.887 ----- -0.454 DATA CS_STAT_INFO N RMS: 2.402 ppm Count: 52 Average Difference: -0.319 +/- 2.404 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 37 Average Difference: -0.113 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 52 Average Difference: 0.835 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 52 Average Difference: -0.119 +/- 0.404 ppm