REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2wx3_1_B DATA FIRST_RESID 535 DATA SEQUENCE MADLSIILSK SQLQDTLIHL IKNDSSFLST LHEVYLQVLT KN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 535 M HA 0.000 nan 4.480 nan 0.000 0.227 535 M C 0.000 176.308 176.300 0.013 0.000 1.140 535 M CA 0.000 55.309 55.300 0.015 0.000 0.988 535 M CB 0.000 32.612 32.600 0.020 0.000 1.302 536 A N 0.998 123.824 122.820 0.011 0.000 1.865 536 A HA 0.014 4.335 4.320 0.000 0.000 0.217 536 A C 0.500 178.089 177.584 0.009 0.000 1.191 536 A CA 2.123 54.166 52.037 0.009 0.000 0.623 536 A CB -0.116 18.889 19.000 0.008 0.000 0.826 536 A HN 0.745 nan 8.150 nan 0.000 0.444 537 D N -2.201 118.205 120.400 0.009 0.000 2.990 537 D HA 0.535 5.175 4.640 0.000 0.000 0.227 537 D C -1.402 174.904 176.300 0.009 0.000 1.249 537 D CA -0.320 53.685 54.000 0.009 0.000 0.891 537 D CB 1.026 41.830 40.800 0.007 0.000 1.647 537 D HN 0.112 nan 8.370 nan 0.000 0.530 538 L N 3.200 124.429 121.223 0.010 0.000 2.294 538 L HA 0.360 4.700 4.340 0.000 0.000 0.283 538 L C 1.157 178.032 176.870 0.008 0.000 1.015 538 L CA -0.395 54.451 54.840 0.011 0.000 0.831 538 L CB 1.614 43.681 42.059 0.014 0.000 1.217 538 L HN 0.520 nan 8.230 nan 0.000 0.420 539 S N 2.301 118.005 115.700 0.007 0.000 2.497 539 S HA 0.240 4.711 4.470 0.000 0.000 0.221 539 S C 0.708 175.310 174.600 0.004 0.000 1.037 539 S CA -0.223 57.980 58.200 0.005 0.000 0.920 539 S CB 0.089 63.292 63.200 0.004 0.000 0.800 539 S HN 0.396 nan 8.310 nan 0.000 0.505 540 I N 2.012 122.585 120.570 0.005 0.000 2.696 540 I HA 0.312 4.482 4.170 0.000 0.000 0.284 540 I C -0.204 175.916 176.117 0.005 0.000 1.129 540 I CA -0.108 61.194 61.300 0.003 0.000 1.410 540 I CB 0.982 38.983 38.000 0.002 0.000 1.399 540 I HN 0.307 nan 8.210 nan 0.000 0.579 541 I N 6.783 127.355 120.570 0.003 0.000 2.503 541 I HA 0.334 4.505 4.170 0.000 0.000 0.282 541 I C -0.928 175.191 176.117 0.003 0.000 1.059 541 I CA -0.383 60.920 61.300 0.005 0.000 1.081 541 I CB 0.597 38.600 38.000 0.005 0.000 1.210 541 I HN 0.401 nan 8.210 nan 0.000 0.450 542 L N 6.236 127.462 121.223 0.005 0.000 2.395 542 L HA 0.428 4.768 4.340 0.000 0.000 0.269 542 L C 0.886 177.758 176.870 0.003 0.000 1.133 542 L CA -0.354 54.487 54.840 0.002 0.000 0.812 542 L CB 1.286 43.346 42.059 0.002 0.000 1.125 542 L HN 0.692 nan 8.230 nan 0.000 0.452 543 S N 1.202 116.903 115.700 0.001 0.000 2.634 543 S HA 0.119 4.589 4.470 0.000 0.000 0.261 543 S C 0.937 175.539 174.600 0.004 0.000 1.271 543 S CA -0.562 57.639 58.200 0.002 0.000 0.985 543 S CB 1.100 64.299 63.200 -0.000 0.000 0.968 543 S HN 0.694 nan 8.310 nan 0.000 0.568 544 K N 0.519 120.923 120.400 0.005 0.000 2.044 544 K HA -0.162 4.158 4.320 0.000 0.000 0.210 544 K C 2.304 178.908 176.600 0.007 0.000 1.049 544 K CA 1.915 58.207 56.287 0.008 0.000 0.927 544 K CB -0.631 31.873 32.500 0.007 0.000 0.713 544 K HN 0.814 nan 8.250 nan 0.000 0.443 545 S N -0.117 115.586 115.700 0.003 0.000 2.461 545 S HA -0.083 4.387 4.470 0.000 0.000 0.228 545 S C 1.795 176.395 174.600 -0.001 0.000 1.005 545 S CA 0.434 58.635 58.200 0.002 0.000 0.942 545 S CB -0.026 63.174 63.200 0.000 0.000 0.776 545 S HN 0.349 nan 8.310 nan 0.000 0.514 546 Q N 0.501 120.299 119.800 -0.003 0.000 2.079 546 Q HA 0.027 4.367 4.340 0.000 0.000 0.200 546 Q C 2.163 178.160 176.000 -0.005 0.000 0.974 546 Q CA 1.363 57.161 55.803 -0.009 0.000 0.840 546 Q CB -0.419 28.313 28.738 -0.010 0.000 0.898 546 Q HN 0.482 nan 8.270 nan 0.000 0.430 547 L N 1.121 122.346 121.223 0.004 0.000 1.989 547 L HA -0.268 4.072 4.340 0.000 0.000 0.211 547 L C 2.435 179.314 176.870 0.016 0.000 1.071 547 L CA 1.995 56.843 54.840 0.012 0.000 0.749 547 L CB -0.723 41.347 42.059 0.019 0.000 0.890 547 L HN 0.256 nan 8.230 nan 0.000 0.431 548 Q N -0.798 119.011 119.800 0.015 0.000 2.014 548 Q HA -0.272 4.068 4.340 0.000 0.000 0.207 548 Q C 1.837 177.846 176.000 0.015 0.000 0.993 548 Q CA 2.354 58.167 55.803 0.017 0.000 0.850 548 Q CB -0.205 28.541 28.738 0.013 0.000 0.916 548 Q HN 0.565 nan 8.270 nan 0.000 0.417 549 D N -0.449 119.956 120.400 0.008 0.000 2.149 549 D HA -0.129 4.511 4.640 0.000 0.000 0.198 549 D C 1.868 178.175 176.300 0.012 0.000 0.990 549 D CA 1.854 55.858 54.000 0.007 0.000 0.839 549 D CB -0.356 40.440 40.800 -0.008 0.000 0.948 549 D HN 0.338 nan 8.370 nan 0.000 0.460 550 T N 0.808 115.359 114.554 -0.005 0.000 2.851 550 T HA 0.018 4.368 4.350 0.000 0.000 0.262 550 T C 2.268 176.949 174.700 -0.031 0.000 1.043 550 T CA 0.235 62.322 62.100 -0.021 0.000 1.140 550 T CB -0.205 68.639 68.868 -0.041 0.000 0.872 550 T HN 0.093 nan 8.240 nan 0.000 0.446 551 L N 0.395 121.614 121.223 -0.007 0.000 2.042 551 L HA -0.092 4.248 4.340 0.000 0.000 0.210 551 L C 2.429 179.302 176.870 0.006 0.000 1.076 551 L CA 1.400 56.249 54.840 0.015 0.000 0.749 551 L CB -0.528 41.575 42.059 0.073 0.000 0.893 551 L HN 0.271 nan 8.230 nan 0.000 0.432 552 I N -1.310 119.272 120.570 0.020 0.000 2.315 552 I HA -0.308 3.862 4.170 0.000 0.000 0.248 552 I C 2.536 178.650 176.117 -0.005 0.000 1.117 552 I CA 1.117 62.426 61.300 0.016 0.000 1.404 552 I CB -0.344 37.669 38.000 0.021 0.000 1.071 552 I HN 0.296 nan 8.210 nan 0.000 0.419 553 H N 1.177 120.201 119.070 -0.077 0.000 2.321 553 H HA -0.152 4.404 4.556 0.000 0.000 0.300 553 H C 2.132 177.378 175.328 -0.137 0.000 1.087 553 H CA 1.861 57.854 56.048 -0.092 0.000 1.319 553 H CB -0.032 29.673 29.762 -0.095 0.000 1.379 553 H HN 0.176 nan 8.280 nan 0.000 0.501 554 L N -0.343 120.738 121.223 -0.237 0.000 2.072 554 L HA -0.100 4.240 4.340 0.000 0.000 0.205 554 L C 2.482 179.221 176.870 -0.218 0.000 1.079 554 L CA 1.127 55.697 54.840 -0.450 0.000 0.752 554 L CB -0.266 41.133 42.059 -1.100 0.000 0.906 554 L HN 0.342 nan 8.230 nan 0.000 0.436 555 I N -0.449 120.091 120.570 -0.050 0.000 2.264 555 I HA -0.309 3.861 4.170 0.000 0.000 0.248 555 I C 2.524 178.637 176.117 -0.007 0.000 1.111 555 I CA 1.366 62.721 61.300 0.092 0.000 1.382 555 I CB -0.314 37.757 38.000 0.117 0.000 1.060 555 I HN 0.213 nan 8.210 nan 0.000 0.418 556 K N 0.679 121.029 120.400 -0.083 0.000 2.031 556 K HA -0.097 4.224 4.320 0.000 0.000 0.205 556 K C 1.395 177.916 176.600 -0.133 0.000 1.049 556 K CA 1.796 58.022 56.287 -0.102 0.000 0.939 556 K CB -0.112 32.317 32.500 -0.118 0.000 0.717 556 K HN 0.418 nan 8.250 nan 0.000 0.438 557 N N -0.340 118.218 118.700 -0.237 0.000 2.257 557 N HA -0.041 4.699 4.740 0.000 0.000 0.200 557 N C -0.517 174.901 175.510 -0.154 0.000 1.163 557 N CA -0.077 52.831 53.050 -0.237 0.000 0.891 557 N CB 0.683 38.925 38.487 -0.408 0.000 1.067 557 N HN -0.017 nan 8.380 nan 0.000 0.497 558 D N 0.081 120.406 120.400 -0.124 0.000 2.373 558 D HA 0.183 4.823 4.640 0.000 0.000 0.227 558 D C 0.628 176.973 176.300 0.074 0.000 1.091 558 D CA -0.122 53.864 54.000 -0.024 0.000 0.840 558 D CB 1.469 42.240 40.800 -0.048 0.000 1.060 558 D HN -0.116 nan 8.370 nan 0.000 0.502 559 S N 2.524 118.253 115.700 0.049 0.000 2.368 559 S HA -0.164 4.306 4.470 0.000 0.000 0.224 559 S C 1.850 176.494 174.600 0.074 0.000 1.029 559 S CA 1.829 60.058 58.200 0.048 0.000 0.988 559 S CB -0.062 63.153 63.200 0.024 0.000 0.838 559 S HN 0.564 nan 8.310 nan 0.000 0.462 560 S N 0.092 115.845 115.700 0.089 0.000 2.428 560 S HA -0.006 4.465 4.470 0.000 0.000 0.230 560 S C 1.646 176.317 174.600 0.119 0.000 1.014 560 S CA 0.667 58.920 58.200 0.089 0.000 0.957 560 S CB -0.841 62.407 63.200 0.080 0.000 0.784 560 S HN 0.563 nan 8.310 nan 0.000 0.499 561 F N 2.212 122.169 119.950 0.011 0.000 2.102 561 F HA 0.035 4.562 4.527 0.000 0.000 0.298 561 F C 1.966 177.777 175.800 0.019 0.000 1.105 561 F CA 1.152 59.161 58.000 0.015 0.000 1.239 561 F CB -0.507 38.499 39.000 0.009 0.000 0.991 561 F HN 0.254 nan 8.300 nan 0.000 0.474 562 L N -0.041 121.285 121.223 0.172 0.000 2.042 562 L HA -0.198 4.142 4.340 0.000 0.000 0.210 562 L C 2.391 179.273 176.870 0.020 0.000 1.076 562 L CA 2.127 57.005 54.840 0.065 0.000 0.749 562 L CB -1.239 40.864 42.059 0.073 0.000 0.893 562 L HN 0.125 nan 8.230 nan 0.000 0.432 563 S N -1.132 114.589 115.700 0.036 0.000 2.356 563 S HA -0.188 4.282 4.470 0.000 0.000 0.223 563 S C 1.790 176.412 174.600 0.037 0.000 1.032 563 S CA 1.730 59.967 58.200 0.061 0.000 1.005 563 S CB -0.609 62.621 63.200 0.051 0.000 0.867 563 S HN 0.602 nan 8.310 nan 0.000 0.449 564 T N 2.907 117.437 114.554 -0.040 0.000 2.720 564 T HA -0.009 4.341 4.350 0.000 0.000 0.268 564 T C 1.754 176.380 174.700 -0.123 0.000 1.037 564 T CA 1.009 63.051 62.100 -0.097 0.000 1.144 564 T CB -0.453 68.313 68.868 -0.169 0.000 0.864 564 T HN 0.231 nan 8.240 nan 0.000 0.444 565 L N -0.061 121.053 121.223 -0.183 0.000 2.046 565 L HA -0.140 4.200 4.340 0.000 0.000 0.208 565 L C 2.648 179.545 176.870 0.046 0.000 1.077 565 L CA 1.539 56.306 54.840 -0.121 0.000 0.747 565 L CB -0.624 41.344 42.059 -0.150 0.000 0.896 565 L HN 0.459 nan 8.230 nan 0.000 0.432 566 H N 0.470 119.530 119.070 -0.016 0.000 2.293 566 H HA -0.195 4.361 4.556 0.000 0.000 0.300 566 H C 2.077 177.470 175.328 0.107 0.000 1.082 566 H CA 2.011 58.103 56.048 0.074 0.000 1.308 566 H CB 0.255 30.043 29.762 0.044 0.000 1.375 566 H HN 0.408 nan 8.280 nan 0.000 0.495 567 E N -0.114 120.058 120.200 -0.047 0.000 2.097 567 E HA -0.156 4.194 4.350 0.000 0.000 0.196 567 E C 2.427 178.972 176.600 -0.092 0.000 1.000 567 E CA 1.470 57.805 56.400 -0.109 0.000 0.804 567 E CB 0.073 29.745 29.700 -0.046 0.000 0.740 567 E HN 0.256 nan 8.360 nan 0.000 0.454 568 V N 0.478 120.367 119.914 -0.041 0.000 2.453 568 V HA -0.223 3.897 4.120 0.000 0.000 0.247 568 V C 1.971 178.057 176.094 -0.012 0.000 1.048 568 V CA 1.577 63.857 62.300 -0.033 0.000 1.049 568 V CB -0.488 31.319 31.823 -0.027 0.000 0.672 568 V HN 0.322 nan 8.190 nan 0.000 0.457 569 Y N 0.755 120.999 120.300 -0.094 0.000 2.128 569 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 569 Y C 2.137 177.974 175.900 -0.105 0.000 1.154 569 Y CA 1.735 59.789 58.100 -0.076 0.000 1.149 569 Y CB -0.331 38.108 38.460 -0.034 0.000 0.976 569 Y HN 0.159 nan 8.280 nan 0.000 0.505 570 L N -0.057 120.946 121.223 -0.365 0.000 2.093 570 L HA -0.242 4.098 4.340 0.000 0.000 0.208 570 L C 2.553 179.241 176.870 -0.303 0.000 1.085 570 L CA 1.568 56.142 54.840 -0.445 0.000 0.755 570 L CB -0.620 41.227 42.059 -0.353 0.000 0.904 570 L HN 0.328 nan 8.230 nan 0.000 0.435 571 Q N -0.686 118.992 119.800 -0.203 0.000 2.084 571 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 571 Q C 2.352 178.268 176.000 -0.140 0.000 0.978 571 Q CA 1.435 57.154 55.803 -0.140 0.000 0.844 571 Q CB -0.181 28.501 28.738 -0.093 0.000 0.898 571 Q HN 0.338 nan 8.270 nan 0.000 0.426 572 V N 0.879 120.704 119.914 -0.149 0.000 2.343 572 V HA -0.247 3.873 4.120 0.000 0.000 0.247 572 V C 2.137 178.136 176.094 -0.157 0.000 1.051 572 V CA 1.438 63.668 62.300 -0.117 0.000 1.036 572 V CB -0.436 31.352 31.823 -0.058 0.000 0.654 572 V HN 0.302 nan 8.190 nan 0.000 0.451 573 L N 0.931 121.981 121.223 -0.288 0.000 1.994 573 L HA -0.136 4.204 4.340 0.000 0.000 0.208 573 L C 2.579 179.339 176.870 -0.183 0.000 1.071 573 L CA 2.710 57.374 54.840 -0.294 0.000 0.745 573 L CB -0.869 40.853 42.059 -0.562 0.000 0.892 573 L HN 0.555 nan 8.230 nan 0.000 0.431 574 T N -3.496 110.949 114.554 -0.182 0.000 3.284 574 T HA -0.026 4.325 4.350 0.000 0.000 0.252 574 T C 0.932 175.579 174.700 -0.088 0.000 1.144 574 T CA 0.199 62.227 62.100 -0.120 0.000 1.021 574 T CB -0.736 68.063 68.868 -0.115 0.000 0.984 574 T HN 0.391 nan 8.240 nan 0.000 0.545 575 K N 0.668 121.017 120.400 -0.085 0.000 3.078 575 K HA -0.192 4.129 4.320 0.000 0.000 0.261 575 K C 0.083 176.651 176.600 -0.054 0.000 0.947 575 K CA 0.548 56.799 56.287 -0.061 0.000 0.702 575 K CB -1.188 31.284 32.500 -0.046 0.000 1.318 575 K HN 0.569 nan 8.250 nan 0.000 0.473 576 N N 0.000 118.662 118.700 -0.063 0.000 1.763 576 N HA 0.000 4.740 4.740 0.000 0.000 0.220 576 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 576 N CB 0.000 38.455 38.487 -0.054 0.000 1.341 576 N HN 0.000 nan 8.380 nan 0.000 0.667