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_C DATA FIRST_RESID 536 DATA SEQUENCE ADLSIILSKS QLQDTLIHLI KNDSSFLSTL HEVYLQVLTK NKDNHNL 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 536 A HA 0.000 nan 4.320 nan 0.000 0.244 536 A C 0.000 177.587 177.584 0.005 0.000 1.274 536 A CA 0.000 52.039 52.037 0.004 0.000 0.836 536 A CB 0.000 19.002 19.000 0.004 0.000 0.831 537 D N 1.206 121.610 120.400 0.006 0.000 2.741 537 D HA 0.377 5.018 4.640 0.001 0.000 0.233 537 D C -0.303 176.002 176.300 0.007 0.000 1.160 537 D CA 0.108 54.112 54.000 0.007 0.000 1.003 537 D CB -0.083 40.722 40.800 0.008 0.000 1.064 537 D HN 0.338 nan 8.370 nan 0.000 0.503 538 L N 1.529 122.756 121.223 0.006 0.000 2.331 538 L HA 0.337 4.678 4.340 0.001 0.000 0.278 538 L C -0.112 176.762 176.870 0.007 0.000 1.106 538 L CA 0.218 55.061 54.840 0.005 0.000 0.824 538 L CB 1.256 43.317 42.059 0.003 0.000 1.142 538 L HN 0.034 nan 8.230 nan 0.000 0.443 539 S N 5.200 120.904 115.700 0.007 0.000 2.578 539 S HA 0.777 5.247 4.470 0.001 0.000 0.301 539 S C -0.488 174.115 174.600 0.005 0.000 1.091 539 S CA -0.589 57.616 58.200 0.008 0.000 1.032 539 S CB 1.528 64.734 63.200 0.010 0.000 1.064 539 S HN 0.559 nan 8.310 nan 0.000 0.508 540 I N -0.669 119.904 120.570 0.004 0.000 3.002 540 I HA 0.706 4.876 4.170 0.001 0.000 0.310 540 I C -1.037 175.082 176.117 0.003 0.000 1.087 540 I CA -1.239 60.061 61.300 0.002 0.000 1.017 540 I CB 1.637 39.636 38.000 -0.003 0.000 1.226 540 I HN 0.655 nan 8.210 nan 0.000 0.443 541 I N 4.076 124.647 120.570 0.002 0.000 2.354 541 I HA 0.473 4.644 4.170 0.001 0.000 0.292 541 I C -1.126 174.991 176.117 0.000 0.000 0.989 541 I CA -0.708 60.594 61.300 0.003 0.000 1.188 541 I CB 1.166 39.169 38.000 0.004 0.000 1.342 541 I HN 0.568 nan 8.210 nan 0.000 0.457 542 L N 6.964 128.188 121.223 0.002 0.000 2.334 542 L HA 0.407 4.748 4.340 0.001 0.000 0.277 542 L C 0.765 177.636 176.870 0.001 0.000 1.075 542 L CA -0.446 54.393 54.840 -0.001 0.000 0.804 542 L CB 1.566 43.624 42.059 -0.001 0.000 1.174 542 L HN 0.729 nan 8.230 nan 0.000 0.438 543 S N 1.635 117.334 115.700 -0.001 0.000 2.626 543 S HA 0.077 4.547 4.470 0.001 0.000 0.257 543 S C 0.978 175.579 174.600 0.002 0.000 1.288 543 S CA -0.391 57.809 58.200 0.001 0.000 0.980 543 S CB 0.886 64.085 63.200 -0.001 0.000 0.975 543 S HN 0.727 nan 8.310 nan 0.000 0.577 544 K N 0.327 120.729 120.400 0.004 0.000 2.057 544 K HA -0.108 4.213 4.320 0.001 0.000 0.207 544 K C 2.208 178.810 176.600 0.004 0.000 1.049 544 K CA 1.605 57.895 56.287 0.006 0.000 0.931 544 K CB -0.613 31.891 32.500 0.006 0.000 0.714 544 K HN 0.651 nan 8.250 nan 0.000 0.440 545 S N 1.188 116.889 115.700 0.002 0.000 2.382 545 S HA -0.169 4.302 4.470 0.001 0.000 0.228 545 S C 1.838 176.436 174.600 -0.003 0.000 1.027 545 S CA 1.329 59.529 58.200 -0.000 0.000 0.991 545 S CB -0.194 63.005 63.200 -0.002 0.000 0.823 545 S HN 0.419 nan 8.310 nan 0.000 0.469 546 Q N 0.203 120.000 119.800 -0.005 0.000 2.172 546 Q HA 0.065 4.406 4.340 0.001 0.000 0.200 546 Q C 2.202 178.197 176.000 -0.009 0.000 0.964 546 Q CA 0.663 56.460 55.803 -0.010 0.000 0.855 546 Q CB -0.280 28.450 28.738 -0.013 0.000 0.918 546 Q HN 0.384 nan 8.270 nan 0.000 0.444 547 L N 1.005 122.227 121.223 -0.002 0.000 2.027 547 L HA -0.227 4.114 4.340 0.001 0.000 0.206 547 L C 2.461 179.334 176.870 0.005 0.000 1.074 547 L CA 1.921 56.763 54.840 0.004 0.000 0.745 547 L CB -0.565 41.502 42.059 0.012 0.000 0.898 547 L HN 0.203 nan 8.230 nan 0.000 0.433 548 Q N -0.622 119.182 119.800 0.005 0.000 2.045 548 Q HA -0.325 4.016 4.340 0.001 0.000 0.206 548 Q C 1.994 177.996 176.000 0.003 0.000 0.991 548 Q CA 2.545 58.352 55.803 0.006 0.000 0.851 548 Q CB -0.348 28.393 28.738 0.006 0.000 0.911 548 Q HN 0.704 nan 8.270 nan 0.000 0.418 549 D N -1.100 119.300 120.400 -0.000 0.000 2.097 549 D HA -0.145 4.496 4.640 0.001 0.000 0.195 549 D C 1.701 178.004 176.300 0.006 0.000 0.989 549 D CA 2.152 56.153 54.000 0.002 0.000 0.827 549 D CB -0.029 40.767 40.800 -0.007 0.000 0.966 549 D HN 0.313 nan 8.370 nan 0.000 0.456 550 T N 0.148 114.695 114.554 -0.013 0.000 2.674 550 T HA -0.128 4.223 4.350 0.001 0.000 0.265 550 T C 2.073 176.751 174.700 -0.037 0.000 1.039 550 T CA 0.882 62.965 62.100 -0.029 0.000 1.150 550 T CB -0.445 68.395 68.868 -0.047 0.000 0.864 550 T HN 0.138 nan 8.240 nan 0.000 0.427 551 L N 0.168 121.368 121.223 -0.037 0.000 2.042 551 L HA -0.099 4.242 4.340 0.001 0.000 0.210 551 L C 2.475 179.318 176.870 -0.046 0.000 1.076 551 L CA 1.279 56.090 54.840 -0.048 0.000 0.749 551 L CB -0.563 41.507 42.059 0.018 0.000 0.893 551 L HN 0.276 nan 8.230 nan 0.000 0.432 552 I N -1.266 119.296 120.570 -0.014 0.000 2.286 552 I HA -0.336 3.834 4.170 0.001 0.000 0.248 552 I C 2.682 178.774 176.117 -0.042 0.000 1.115 552 I CA 1.136 62.426 61.300 -0.018 0.000 1.392 552 I CB -0.545 37.453 38.000 -0.003 0.000 1.065 552 I HN 0.377 nan 8.210 nan 0.000 0.418 553 H N 1.583 120.596 119.070 -0.095 0.000 2.319 553 H HA -0.157 4.399 4.556 0.001 0.000 0.299 553 H C 2.227 177.463 175.328 -0.152 0.000 1.092 553 H CA 1.807 57.792 56.048 -0.104 0.000 1.302 553 H CB -0.070 29.630 29.762 -0.104 0.000 1.373 553 H HN 0.282 nan 8.280 nan 0.000 0.497 554 L N 0.042 121.137 121.223 -0.213 0.000 2.109 554 L HA -0.115 4.225 4.340 0.001 0.000 0.207 554 L C 2.830 179.504 176.870 -0.327 0.000 1.086 554 L CA 0.746 55.322 54.840 -0.440 0.000 0.760 554 L CB -0.189 41.268 42.059 -1.003 0.000 0.910 554 L HN 0.214 nan 8.230 nan 0.000 0.437 555 I N -0.419 120.053 120.570 -0.165 0.000 2.286 555 I HA -0.253 3.918 4.170 0.001 0.000 0.245 555 I C 2.617 178.704 176.117 -0.050 0.000 1.104 555 I CA 1.109 62.415 61.300 0.010 0.000 1.397 555 I CB -0.178 37.855 38.000 0.055 0.000 1.072 555 I HN 0.162 nan 8.210 nan 0.000 0.417 556 K N 1.067 121.398 120.400 -0.114 0.000 2.057 556 K HA -0.153 4.167 4.320 0.001 0.000 0.207 556 K C 1.408 177.911 176.600 -0.162 0.000 1.049 556 K CA 2.091 58.304 56.287 -0.124 0.000 0.931 556 K CB 0.052 32.478 32.500 -0.123 0.000 0.714 556 K HN 0.375 nan 8.250 nan 0.000 0.440 557 N N -0.638 117.892 118.700 -0.284 0.000 2.382 557 N HA -0.033 4.708 4.740 0.001 0.000 0.200 557 N C -0.600 174.799 175.510 -0.184 0.000 1.122 557 N CA -0.110 52.769 53.050 -0.285 0.000 0.870 557 N CB 0.652 38.852 38.487 -0.479 0.000 1.176 557 N HN 0.011 nan 8.380 nan 0.000 0.474 558 D N 0.801 121.101 120.400 -0.166 0.000 2.441 558 D HA 0.084 4.725 4.640 0.001 0.000 0.221 558 D C 0.737 177.075 176.300 0.063 0.000 1.156 558 D CA -0.095 53.890 54.000 -0.025 0.000 0.896 558 D CB 0.705 41.500 40.800 -0.008 0.000 1.028 558 D HN 0.190 nan 8.370 nan 0.000 0.509 559 S N 1.603 117.325 115.700 0.038 0.000 2.428 559 S HA -0.165 4.305 4.470 0.001 0.000 0.230 559 S C 1.904 176.547 174.600 0.070 0.000 1.014 559 S CA 0.888 59.113 58.200 0.042 0.000 0.957 559 S CB 0.026 63.235 63.200 0.014 0.000 0.784 559 S HN 0.311 nan 8.310 nan 0.000 0.499 560 S N 0.523 116.275 115.700 0.085 0.000 2.402 560 S HA -0.014 4.457 4.470 0.001 0.000 0.229 560 S C 1.420 176.096 174.600 0.126 0.000 1.021 560 S CA 0.686 58.939 58.200 0.089 0.000 0.974 560 S CB -0.694 62.552 63.200 0.077 0.000 0.800 560 S HN 0.594 nan 8.310 nan 0.000 0.484 561 F N 1.606 121.563 119.950 0.010 0.000 2.113 561 F HA 0.047 4.574 4.527 0.001 0.000 0.297 561 F C 1.858 177.667 175.800 0.015 0.000 1.103 561 F CA 1.419 59.428 58.000 0.015 0.000 1.248 561 F CB -0.503 38.505 39.000 0.014 0.000 0.999 561 F HN 0.300 nan 8.300 nan 0.000 0.475 562 L N 0.091 121.457 121.223 0.240 0.000 2.042 562 L HA -0.197 4.144 4.340 0.001 0.000 0.210 562 L C 2.350 179.246 176.870 0.044 0.000 1.076 562 L CA 2.166 57.072 54.840 0.111 0.000 0.749 562 L CB -1.113 41.007 42.059 0.101 0.000 0.893 562 L HN 0.131 nan 8.230 nan 0.000 0.432 563 S N -1.164 114.563 115.700 0.046 0.000 2.368 563 S HA -0.183 4.287 4.470 0.001 0.000 0.225 563 S C 1.794 176.418 174.600 0.040 0.000 1.030 563 S CA 1.669 59.902 58.200 0.055 0.000 0.999 563 S CB -0.624 62.603 63.200 0.044 0.000 0.844 563 S HN 0.601 nan 8.310 nan 0.000 0.459 564 T N 3.270 117.811 114.554 -0.021 0.000 2.674 564 T HA 0.003 4.354 4.350 0.001 0.000 0.265 564 T C 1.789 176.442 174.700 -0.079 0.000 1.039 564 T CA 1.101 63.162 62.100 -0.065 0.000 1.150 564 T CB -0.563 68.232 68.868 -0.122 0.000 0.864 564 T HN 0.254 nan 8.240 nan 0.000 0.427 565 L N 0.239 121.382 121.223 -0.134 0.000 2.013 565 L HA -0.204 4.137 4.340 0.001 0.000 0.212 565 L C 2.680 179.573 176.870 0.038 0.000 1.073 565 L CA 1.811 56.600 54.840 -0.085 0.000 0.753 565 L CB -0.803 41.189 42.059 -0.111 0.000 0.890 565 L HN 0.454 nan 8.230 nan 0.000 0.432 566 H N 0.004 119.061 119.070 -0.021 0.000 2.389 566 H HA -0.119 4.437 4.556 0.001 0.000 0.299 566 H C 2.130 177.523 175.328 0.107 0.000 1.081 566 H CA 1.169 57.242 56.048 0.042 0.000 1.345 566 H CB 0.450 30.216 29.762 0.006 0.000 1.393 566 H HN 0.290 nan 8.280 nan 0.000 0.520 567 E N 0.447 120.673 120.200 0.042 0.000 2.077 567 E HA -0.110 4.241 4.350 0.001 0.000 0.193 567 E C 2.563 179.140 176.600 -0.039 0.000 0.989 567 E CA 0.746 57.139 56.400 -0.012 0.000 0.800 567 E CB -0.324 29.383 29.700 0.012 0.000 0.746 567 E HN 0.315 nan 8.360 nan 0.000 0.452 568 V N 0.895 120.799 119.914 -0.017 0.000 2.358 568 V HA -0.255 3.866 4.120 0.001 0.000 0.246 568 V C 2.240 178.332 176.094 -0.003 0.000 1.047 568 V CA 1.786 64.075 62.300 -0.018 0.000 1.035 568 V CB -0.726 31.087 31.823 -0.017 0.000 0.658 568 V HN 0.240 nan 8.190 nan 0.000 0.452 569 Y N 0.731 120.954 120.300 -0.127 0.000 2.128 569 Y HA -0.266 4.284 4.550 0.001 0.000 0.284 569 Y C 2.233 178.030 175.900 -0.171 0.000 1.154 569 Y CA 1.787 59.806 58.100 -0.136 0.000 1.149 569 Y CB -0.355 38.023 38.460 -0.137 0.000 0.976 569 Y HN 0.136 nan 8.280 nan 0.000 0.505 570 L N -0.041 121.041 121.223 -0.236 0.000 2.012 570 L HA -0.281 4.059 4.340 0.001 0.000 0.210 570 L C 2.631 179.367 176.870 -0.224 0.000 1.073 570 L CA 1.885 56.550 54.840 -0.292 0.000 0.748 570 L CB -0.730 41.200 42.059 -0.216 0.000 0.891 570 L HN 0.288 nan 8.230 nan 0.000 0.431 571 Q N -0.031 119.678 119.800 -0.150 0.000 2.061 571 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 571 Q C 2.113 178.038 176.000 -0.124 0.000 0.984 571 Q CA 1.986 57.723 55.803 -0.110 0.000 0.846 571 Q CB -0.429 28.266 28.738 -0.072 0.000 0.902 571 Q HN 0.273 nan 8.270 nan 0.000 0.421 572 V N 0.192 120.020 119.914 -0.143 0.000 2.295 572 V HA -0.258 3.862 4.120 0.001 0.000 0.246 572 V C 2.309 178.298 176.094 -0.176 0.000 1.049 572 V CA 1.799 64.016 62.300 -0.138 0.000 1.024 572 V CB -0.493 31.259 31.823 -0.119 0.000 0.648 572 V HN 0.379 nan 8.190 nan 0.000 0.447 573 L N 0.127 121.180 121.223 -0.284 0.000 2.027 573 L HA -0.172 4.169 4.340 0.001 0.000 0.206 573 L C 2.851 179.618 176.870 -0.172 0.000 1.074 573 L CA 2.227 56.904 54.840 -0.272 0.000 0.745 573 L CB -0.809 40.992 42.059 -0.430 0.000 0.898 573 L HN 0.608 nan 8.230 nan 0.000 0.433 574 T N -2.565 111.895 114.554 -0.157 0.000 2.833 574 T HA -0.267 4.083 4.350 0.001 0.000 0.269 574 T C 1.863 176.515 174.700 -0.081 0.000 1.054 574 T CA 1.456 63.494 62.100 -0.104 0.000 1.135 574 T CB -0.234 68.581 68.868 -0.088 0.000 0.869 574 T HN 0.258 nan 8.240 nan 0.000 0.466 575 K N 1.104 121.455 120.400 -0.082 0.000 2.103 575 K HA 0.014 4.335 4.320 0.001 0.000 0.204 575 K C 2.012 178.580 176.600 -0.054 0.000 1.052 575 K CA 1.157 57.407 56.287 -0.061 0.000 0.945 575 K CB -0.164 32.301 32.500 -0.057 0.000 0.722 575 K HN 0.412 nan 8.250 nan 0.000 0.443 576 N N 0.952 119.613 118.700 -0.065 0.000 2.353 576 N HA -0.062 4.679 4.740 0.001 0.000 0.185 576 N C -0.239 175.243 175.510 -0.047 0.000 1.098 576 N CA 0.030 53.048 53.050 -0.053 0.000 0.872 576 N CB 0.350 38.803 38.487 -0.056 0.000 0.970 576 N HN -0.010 nan 8.380 nan 0.000 0.467 577 K N 2.653 123.020 120.400 -0.055 0.000 2.430 577 K HA -0.040 4.281 4.320 0.001 0.000 0.280 577 K C -0.833 175.747 176.600 -0.033 0.000 1.063 577 K CA 0.151 56.409 56.287 -0.049 0.000 1.071 577 K CB -0.030 32.435 32.500 -0.057 0.000 0.899 577 K HN -0.045 nan 8.250 nan 0.000 0.473 578 D N 3.567 123.954 120.400 -0.022 0.000 2.443 578 D HA -0.035 4.606 4.640 0.001 0.000 0.239 578 D C 0.876 177.167 176.300 -0.014 0.000 1.136 578 D CA 0.029 54.027 54.000 -0.003 0.000 0.879 578 D CB 0.633 41.441 40.800 0.013 0.000 1.195 578 D HN 0.492 nan 8.370 nan 0.000 0.443 579 N N 1.034 119.739 118.700 0.008 0.000 2.149 579 N HA -0.126 4.615 4.740 0.001 0.000 0.188 579 N C 0.236 175.637 175.510 -0.181 0.000 1.019 579 N CA 1.206 54.233 53.050 -0.037 0.000 0.857 579 N CB -0.001 38.535 38.487 0.082 0.000 0.997 579 N HN 0.527 nan 8.380 nan 0.000 0.426 580 H N -0.454 118.610 119.070 -0.010 0.000 2.690 580 H HA 0.375 4.932 4.556 0.001 0.000 0.368 580 H C -0.420 174.903 175.328 -0.008 0.000 1.150 580 H CA -0.703 55.340 56.048 -0.008 0.000 1.174 580 H CB 1.527 31.285 29.762 -0.007 0.000 1.684 580 H HN 0.035 nan 8.280 nan 0.000 0.538 581 N N 0.143 118.899 118.700 0.094 0.000 2.592 581 N HA 0.267 5.008 4.740 0.001 0.000 0.292 581 N C -0.469 175.081 175.510 0.066 0.000 1.260 581 N CA -0.741 52.345 53.050 0.060 0.000 0.910 581 N CB 1.501 40.002 38.487 0.025 0.000 1.257 581 N HN 0.240 nan 8.380 nan 0.000 0.569 582 L N 0.000 121.247 121.223 0.040 0.000 0.000 582 L HA 0.000 4.341 4.340 0.001 0.000 0.000 582 L CA 0.000 54.858 54.840 0.031 0.000 0.000 582 L CB 0.000 42.071 42.059 0.019 0.000 0.000 582 L HN 0.000 nan 8.230 nan 0.000 0.000