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_A DATA FIRST_RESID 532 DATA SEQUENCE GPHMADLSII LSKSQLQDTL IHLIKNDSSF LSTLHEVYLQ VLT 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 532 G HA2 0.000 nan 3.960 nan 0.000 0.244 532 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 532 G C 0.000 174.693 174.900 -0.345 0.000 0.946 532 G CA 0.000 45.003 45.100 -0.162 0.000 0.502 533 P HA 0.448 nan 4.420 nan 0.000 0.272 533 P C -0.827 176.183 177.300 -0.484 0.000 1.240 533 P CA -0.178 62.741 63.100 -0.302 0.000 0.791 533 P CB 0.754 32.380 31.700 -0.123 0.000 0.978 534 H N -0.677 118.396 119.070 0.005 0.000 2.797 534 H HA 0.359 4.915 4.556 -0.000 0.000 0.362 534 H C 0.387 175.718 175.328 0.005 0.000 1.183 534 H CA -0.750 55.301 56.048 0.005 0.000 1.197 534 H CB 1.073 30.839 29.762 0.006 0.000 1.835 534 H HN 0.287 nan 8.280 nan 0.000 0.567 535 M N 0.910 120.597 119.600 0.144 0.000 2.242 535 M HA 0.286 4.765 4.480 -0.000 0.000 0.344 535 M C 0.684 177.027 176.300 0.071 0.000 1.140 535 M CA -0.440 54.906 55.300 0.076 0.000 1.160 535 M CB 0.451 33.083 32.600 0.054 0.000 1.491 535 M HN 0.619 nan 8.290 nan 0.000 0.459 536 A N 2.081 124.929 122.820 0.046 0.000 2.304 536 A HA 0.308 4.627 4.320 -0.000 0.000 0.271 536 A C 1.012 178.610 177.584 0.023 0.000 1.091 536 A CA -0.310 51.748 52.037 0.035 0.000 0.812 536 A CB 0.187 19.203 19.000 0.026 0.000 1.056 536 A HN 0.892 nan 8.150 nan 0.000 0.489 537 D N 0.619 121.029 120.400 0.017 0.000 2.190 537 D HA -0.232 4.408 4.640 -0.000 0.000 0.200 537 D C 1.431 177.737 176.300 0.009 0.000 0.992 537 D CA 1.592 55.597 54.000 0.010 0.000 0.854 537 D CB -0.433 40.371 40.800 0.006 0.000 0.936 537 D HN 0.356 nan 8.370 nan 0.000 0.462 538 L N 0.770 121.998 121.223 0.010 0.000 2.017 538 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 538 L C 2.314 179.188 176.870 0.008 0.000 1.073 538 L CA 1.692 56.536 54.840 0.008 0.000 0.745 538 L CB -0.831 41.233 42.059 0.007 0.000 0.894 538 L HN -0.053 nan 8.230 nan 0.000 0.432 539 S N -0.388 115.318 115.700 0.011 0.000 2.368 539 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 539 S C 1.962 176.569 174.600 0.010 0.000 1.030 539 S CA 1.656 59.863 58.200 0.011 0.000 0.999 539 S CB -0.403 62.806 63.200 0.014 0.000 0.844 539 S HN 0.467 nan 8.310 nan 0.000 0.459 540 I N 1.223 121.800 120.570 0.012 0.000 2.179 540 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 540 I C 2.000 178.121 176.117 0.007 0.000 1.088 540 I CA 1.301 62.607 61.300 0.010 0.000 1.357 540 I CB -0.410 37.596 38.000 0.009 0.000 1.051 540 I HN 0.246 nan 8.210 nan 0.000 0.409 541 I N 0.406 120.980 120.570 0.005 0.000 2.286 541 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 541 I C 2.312 178.430 176.117 0.003 0.000 1.115 541 I CA 1.440 62.742 61.300 0.003 0.000 1.392 541 I CB -0.232 37.770 38.000 0.003 0.000 1.065 541 I HN 0.212 nan 8.210 nan 0.000 0.418 542 L N -0.707 120.518 121.223 0.003 0.000 2.240 542 L HA -0.065 4.275 4.340 -0.000 0.000 0.211 542 L C 2.445 179.316 176.870 0.001 0.000 1.106 542 L CA 0.691 55.532 54.840 0.002 0.000 0.793 542 L CB -0.336 41.724 42.059 0.002 0.000 0.927 542 L HN 0.112 nan 8.230 nan 0.000 0.446 543 S N -0.495 115.207 115.700 0.003 0.000 2.446 543 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 543 S C 1.874 176.475 174.600 0.002 0.000 1.016 543 S CA 0.549 58.751 58.200 0.002 0.000 0.943 543 S CB 0.044 63.248 63.200 0.005 0.000 0.786 543 S HN 0.267 nan 8.310 nan 0.000 0.508 544 K N 1.714 122.116 120.400 0.003 0.000 2.052 544 K HA -0.220 4.099 4.320 -0.000 0.000 0.215 544 K C 2.216 178.817 176.600 0.002 0.000 1.053 544 K CA 2.023 58.312 56.287 0.004 0.000 0.934 544 K CB -0.328 32.174 32.500 0.003 0.000 0.717 544 K HN 0.495 nan 8.250 nan 0.000 0.450 545 S N -0.438 115.262 115.700 0.000 0.000 2.436 545 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 545 S C 1.839 176.437 174.600 -0.004 0.000 1.014 545 S CA 0.699 58.899 58.200 -0.001 0.000 0.950 545 S CB -0.014 63.185 63.200 -0.002 0.000 0.784 545 S HN 0.345 nan 8.310 nan 0.000 0.504 546 Q N 0.335 120.131 119.800 -0.006 0.000 2.172 546 Q HA 0.214 4.553 4.340 -0.000 0.000 0.200 546 Q C 1.787 177.780 176.000 -0.011 0.000 0.964 546 Q CA 0.924 56.719 55.803 -0.012 0.000 0.855 546 Q CB -0.311 28.419 28.738 -0.014 0.000 0.918 546 Q HN 0.391 nan 8.270 nan 0.000 0.444 547 L N 0.124 121.344 121.223 -0.004 0.000 2.072 547 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 547 L C 2.300 179.171 176.870 0.002 0.000 1.079 547 L CA 1.653 56.493 54.840 0.000 0.000 0.752 547 L CB -0.733 41.330 42.059 0.007 0.000 0.906 547 L HN 0.256 nan 8.230 nan 0.000 0.436 548 Q N -0.216 119.586 119.800 0.004 0.000 1.993 548 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 548 Q C 1.685 177.687 176.000 0.003 0.000 0.984 548 Q CA 2.109 57.916 55.803 0.006 0.000 0.837 548 Q CB -0.001 28.741 28.738 0.006 0.000 0.902 548 Q HN 0.410 nan 8.270 nan 0.000 0.423 549 D N -0.339 120.061 120.400 0.000 0.000 2.190 549 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 549 D C 1.830 178.133 176.300 0.006 0.000 0.992 549 D CA 1.739 55.741 54.000 0.004 0.000 0.854 549 D CB -0.462 40.336 40.800 -0.004 0.000 0.936 549 D HN 0.315 nan 8.370 nan 0.000 0.462 550 T N 0.681 115.226 114.554 -0.014 0.000 2.674 550 T HA -0.055 4.294 4.350 -0.000 0.000 0.265 550 T C 2.201 176.870 174.700 -0.053 0.000 1.039 550 T CA 0.591 62.672 62.100 -0.031 0.000 1.150 550 T CB -0.326 68.520 68.868 -0.038 0.000 0.864 550 T HN 0.118 nan 8.240 nan 0.000 0.427 551 L N 0.256 121.447 121.223 -0.053 0.000 2.046 551 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 551 L C 2.478 179.292 176.870 -0.093 0.000 1.077 551 L CA 1.148 55.937 54.840 -0.085 0.000 0.747 551 L CB -0.546 41.522 42.059 0.014 0.000 0.896 551 L HN 0.262 nan 8.230 nan 0.000 0.432 552 I N -0.862 119.689 120.570 -0.032 0.000 2.286 552 I HA -0.347 3.823 4.170 -0.000 0.000 0.248 552 I C 2.588 178.673 176.117 -0.053 0.000 1.115 552 I CA 1.355 62.639 61.300 -0.027 0.000 1.392 552 I CB -0.372 37.627 38.000 -0.002 0.000 1.065 552 I HN 0.331 nan 8.210 nan 0.000 0.418 553 H N 1.225 120.225 119.070 -0.118 0.000 2.321 553 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 553 H C 2.167 177.384 175.328 -0.185 0.000 1.087 553 H CA 1.837 57.811 56.048 -0.123 0.000 1.319 553 H CB -0.127 29.567 29.762 -0.113 0.000 1.379 553 H HN 0.173 nan 8.280 nan 0.000 0.501 554 L N -0.320 120.720 121.223 -0.305 0.000 2.083 554 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 554 L C 2.481 179.084 176.870 -0.444 0.000 1.083 554 L CA 1.231 55.718 54.840 -0.589 0.000 0.752 554 L CB -0.290 41.003 42.059 -1.277 0.000 0.899 554 L HN 0.371 nan 8.230 nan 0.000 0.433 555 I N -0.512 119.900 120.570 -0.262 0.000 2.315 555 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 555 I C 2.404 178.497 176.117 -0.039 0.000 1.117 555 I CA 1.354 62.657 61.300 0.006 0.000 1.404 555 I CB -0.132 37.904 38.000 0.060 0.000 1.071 555 I HN 0.177 nan 8.210 nan 0.000 0.419 556 K N 0.412 120.742 120.400 -0.117 0.000 2.116 556 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 556 K C 1.112 177.619 176.600 -0.155 0.000 1.052 556 K CA 1.271 57.490 56.287 -0.115 0.000 0.952 556 K CB -0.046 32.385 32.500 -0.114 0.000 0.729 556 K HN 0.330 nan 8.250 nan 0.000 0.446 557 N N -0.053 118.483 118.700 -0.273 0.000 2.184 557 N HA -0.011 4.728 4.740 -0.000 0.000 0.206 557 N C -0.862 174.548 175.510 -0.167 0.000 1.151 557 N CA 0.041 52.929 53.050 -0.269 0.000 0.878 557 N CB 0.844 39.042 38.487 -0.482 0.000 1.014 557 N HN -0.053 nan 8.380 nan 0.000 0.512 558 D N -0.002 120.326 120.400 -0.120 0.000 2.408 558 D HA 0.100 4.740 4.640 -0.000 0.000 0.261 558 D C 0.764 177.094 176.300 0.051 0.000 1.190 558 D CA -0.280 53.707 54.000 -0.022 0.000 0.910 558 D CB 0.786 41.577 40.800 -0.016 0.000 1.097 558 D HN 0.074 nan 8.370 nan 0.000 0.522 559 S N 1.463 117.177 115.700 0.024 0.000 2.400 559 S HA -0.202 4.268 4.470 -0.000 0.000 0.232 559 S C 1.886 176.501 174.600 0.025 0.000 1.025 559 S CA 1.517 59.730 58.200 0.021 0.000 0.993 559 S CB -0.034 63.172 63.200 0.010 0.000 0.808 559 S HN 0.266 nan 8.310 nan 0.000 0.478 560 S N 0.221 115.949 115.700 0.047 0.000 2.423 560 S HA -0.036 4.433 4.470 -0.000 0.000 0.231 560 S C 1.401 176.041 174.600 0.067 0.000 1.014 560 S CA 0.831 59.058 58.200 0.045 0.000 0.965 560 S CB -0.752 62.479 63.200 0.053 0.000 0.785 560 S HN 0.639 nan 8.310 nan 0.000 0.495 561 F N 1.976 121.892 119.950 -0.055 0.000 2.163 561 F HA 0.136 4.663 4.527 -0.000 0.000 0.297 561 F C 1.704 177.442 175.800 -0.104 0.000 1.094 561 F CA 1.349 59.315 58.000 -0.058 0.000 1.290 561 F CB -0.300 38.672 39.000 -0.047 0.000 1.017 561 F HN 0.179 nan 8.300 nan 0.000 0.483 562 L N -0.821 120.343 121.223 -0.100 0.000 2.141 562 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 562 L C 2.540 179.101 176.870 -0.514 0.000 1.094 562 L CA 1.032 55.648 54.840 -0.373 0.000 0.763 562 L CB -1.024 40.871 42.059 -0.273 0.000 0.908 562 L HN 0.071 nan 8.230 nan 0.000 0.437 563 S N -0.438 115.108 115.700 -0.256 0.000 2.365 563 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 563 S C 2.047 176.574 174.600 -0.122 0.000 1.039 563 S CA 2.070 60.185 58.200 -0.141 0.000 1.033 563 S CB -0.272 62.898 63.200 -0.050 0.000 0.887 563 S HN 0.450 nan 8.310 nan 0.000 0.447 564 T N 2.669 117.126 114.554 -0.161 0.000 2.777 564 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 564 T C 1.754 176.361 174.700 -0.156 0.000 1.040 564 T CA 0.941 62.959 62.100 -0.137 0.000 1.141 564 T CB -0.368 68.410 68.868 -0.149 0.000 0.868 564 T HN 0.264 nan 8.240 nan 0.000 0.444 565 L N 0.052 121.104 121.223 -0.285 0.000 2.017 565 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 565 L C 2.529 179.426 176.870 0.046 0.000 1.073 565 L CA 1.684 56.412 54.840 -0.186 0.000 0.745 565 L CB -0.804 41.086 42.059 -0.283 0.000 0.894 565 L HN 0.454 nan 8.230 nan 0.000 0.432 566 H N -0.761 118.287 119.070 -0.036 0.000 2.353 566 H HA -0.192 4.364 4.556 -0.000 0.000 0.300 566 H C 2.276 177.635 175.328 0.052 0.000 1.090 566 H CA 1.244 57.310 56.048 0.030 0.000 1.327 566 H CB 0.216 29.985 29.762 0.012 0.000 1.383 566 H HN 0.382 nan 8.280 nan 0.000 0.508 567 E N 0.715 120.995 120.200 0.134 0.000 2.031 567 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 567 E C 2.343 178.970 176.600 0.045 0.000 0.994 567 E CA 1.243 57.682 56.400 0.066 0.000 0.800 567 E CB 0.142 29.858 29.700 0.028 0.000 0.752 567 E HN 0.159 nan 8.360 nan 0.000 0.447 568 V N 0.718 120.655 119.914 0.039 0.000 2.343 568 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 568 V C 2.152 178.279 176.094 0.054 0.000 1.051 568 V CA 2.015 64.332 62.300 0.028 0.000 1.036 568 V CB -0.741 31.090 31.823 0.015 0.000 0.654 568 V HN 0.415 nan 8.190 nan 0.000 0.451 569 Y N 0.224 120.524 120.300 0.001 0.000 2.145 569 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 569 Y C 2.273 178.172 175.900 -0.003 0.000 1.145 569 Y CA 1.598 59.699 58.100 0.002 0.000 1.148 569 Y CB -0.293 38.175 38.460 0.012 0.000 0.981 569 Y HN 0.109 nan 8.280 nan 0.000 0.507 570 L N -0.420 120.733 121.223 -0.117 0.000 1.994 570 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 570 L C 2.542 179.309 176.870 -0.172 0.000 1.071 570 L CA 1.629 56.361 54.840 -0.180 0.000 0.745 570 L CB -0.451 41.589 42.059 -0.032 0.000 0.892 570 L HN 0.282 nan 8.230 nan 0.000 0.431 571 Q N -1.082 118.661 119.800 -0.094 0.000 2.096 571 Q HA -0.089 4.251 4.340 -0.000 0.000 0.197 571 Q C 2.058 178.007 176.000 -0.085 0.000 0.964 571 Q CA 1.312 57.072 55.803 -0.072 0.000 0.838 571 Q CB 0.041 28.758 28.738 -0.035 0.000 0.906 571 Q HN 0.389 nan 8.270 nan 0.000 0.444 572 V N -0.240 119.621 119.914 -0.089 0.000 2.602 572 V HA -0.077 4.042 4.120 -0.000 0.000 0.235 572 V C 2.169 178.202 176.094 -0.102 0.000 1.087 572 V CA 0.574 62.832 62.300 -0.071 0.000 1.117 572 V CB -0.417 31.387 31.823 -0.032 0.000 0.820 572 V HN 0.103 nan 8.190 nan 0.000 0.490 573 L N 0.859 122.001 121.223 -0.136 0.000 2.156 573 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 573 L C 1.797 178.529 176.870 -0.230 0.000 1.095 573 L CA 1.432 56.194 54.840 -0.130 0.000 0.770 573 L CB -0.947 41.127 42.059 0.026 0.000 0.914 573 L HN 0.584 nan 8.230 nan 0.000 0.439 574 T N 0.000 114.290 114.554 -0.440 0.000 3.816 574 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 574 T CA 0.000 61.896 62.100 -0.341 0.000 1.349 574 T CB 0.000 68.636 68.868 -0.386 0.000 0.612 574 T HN 0.000 nan 8.240 nan 0.000 0.658