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 2x7r_1_A DATA FIRST_RESID 542 DATA SEQUENCE RQLLSGIVQQ QNNLLRAIEA QQHLLQLTVW GIKQLQARI 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 542 R HA 0.000 nan 4.340 nan 0.000 0.208 542 R C 0.000 176.300 176.300 0.000 0.000 0.893 542 R CA 0.000 56.100 56.100 0.000 0.000 0.921 542 R CB 0.000 30.300 30.300 0.000 0.000 0.687 543 Q N 1.225 121.025 119.800 0.000 0.000 2.394 543 Q HA -0.121 4.219 4.340 -0.000 0.000 0.347 543 Q C 0.686 176.686 176.000 0.000 0.000 1.144 543 Q CA 0.338 56.141 55.803 0.000 0.000 1.050 543 Q CB 0.516 29.254 28.738 0.000 0.000 1.188 543 Q HN 0.557 nan 8.270 nan 0.000 0.406 544 L N 3.995 125.218 121.223 0.000 0.000 2.141 544 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 544 L C 1.414 178.284 176.870 0.000 0.000 1.094 544 L CA 1.615 56.455 54.840 0.000 0.000 0.763 544 L CB -0.232 41.827 42.059 0.000 0.000 0.908 544 L HN 0.875 nan 8.230 nan 0.000 0.437 545 L N -2.004 119.219 121.223 0.000 0.000 2.109 545 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 545 L C 2.625 179.495 176.870 0.000 0.000 1.086 545 L CA 1.172 56.011 54.840 0.000 0.000 0.760 545 L CB -0.784 41.275 42.059 0.000 0.000 0.910 545 L HN 0.234 nan 8.230 nan 0.000 0.437 546 S N 0.178 115.878 115.700 0.000 0.000 2.365 546 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 546 S C 2.005 176.605 174.600 0.000 0.000 1.039 546 S CA 1.671 59.871 58.200 0.000 0.000 1.033 546 S CB -0.467 62.733 63.200 0.000 0.000 0.887 546 S HN 0.549 nan 8.310 nan 0.000 0.447 547 G N 1.162 109.962 108.800 0.000 0.000 2.404 547 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.215 547 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.215 547 G C 1.413 176.313 174.900 0.000 0.000 1.174 547 G CA 0.900 46.000 45.100 0.000 0.000 0.780 547 G HN 0.549 nan 8.290 nan 0.000 0.537 548 I N 0.336 120.906 120.570 -0.000 0.000 2.099 548 I HA -0.204 3.966 4.170 -0.000 0.000 0.239 548 I C 2.849 178.966 176.117 -0.000 0.000 1.066 548 I CA 0.860 62.160 61.300 -0.000 0.000 1.324 548 I CB -0.400 37.600 38.000 -0.000 0.000 1.037 548 I HN 0.034 nan 8.210 nan 0.000 0.401 549 V N 0.538 120.452 119.914 -0.000 0.000 2.287 549 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 549 V C 2.455 178.549 176.094 0.000 0.000 1.053 549 V CA 2.279 64.579 62.300 -0.000 0.000 1.027 549 V CB -0.808 31.015 31.823 0.000 0.000 0.646 549 V HN 0.524 nan 8.190 nan 0.000 0.447 550 Q N 0.329 120.130 119.800 0.000 0.000 2.291 550 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 550 Q C 2.027 178.027 176.000 0.001 0.000 0.976 550 Q CA 2.078 57.882 55.803 0.001 0.000 0.875 550 Q CB -0.336 28.403 28.738 0.001 0.000 0.927 550 Q HN 0.698 nan 8.270 nan 0.000 0.450 551 Q N -0.254 119.547 119.800 0.000 0.000 2.187 551 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 551 Q C 1.872 177.872 176.000 -0.001 0.000 0.957 551 Q CA 1.526 57.329 55.803 -0.000 0.000 0.857 551 Q CB 0.024 28.762 28.738 -0.000 0.000 0.929 551 Q HN 0.582 nan 8.270 nan 0.000 0.453 552 Q N -0.179 119.620 119.800 -0.001 0.000 2.124 552 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 552 Q C 1.773 177.772 176.000 -0.002 0.000 0.977 552 Q CA 1.388 57.190 55.803 -0.002 0.000 0.850 552 Q CB -0.197 28.540 28.738 -0.002 0.000 0.901 552 Q HN 0.416 nan 8.270 nan 0.000 0.429 553 N N 1.012 119.711 118.700 -0.000 0.000 2.120 553 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 553 N C 1.431 176.941 175.510 0.001 0.000 1.024 553 N CA 1.267 54.318 53.050 0.001 0.000 0.852 553 N CB -0.065 38.423 38.487 0.002 0.000 1.003 553 N HN 0.165 nan 8.380 nan 0.000 0.424 554 N N 0.242 118.942 118.700 0.001 0.000 2.120 554 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 554 N C 1.685 177.195 175.510 -0.001 0.000 1.024 554 N CA 0.780 53.831 53.050 0.001 0.000 0.852 554 N CB -0.311 38.177 38.487 0.001 0.000 1.003 554 N HN 0.347 nan 8.380 nan 0.000 0.424 555 L N 0.277 121.499 121.223 -0.003 0.000 2.027 555 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 555 L C 2.335 179.199 176.870 -0.009 0.000 1.074 555 L CA 0.532 55.368 54.840 -0.005 0.000 0.745 555 L CB -0.481 41.575 42.059 -0.005 0.000 0.898 555 L HN 0.123 nan 8.230 nan 0.000 0.433 556 L N 0.170 121.388 121.223 -0.009 0.000 2.013 556 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 556 L C 2.785 179.646 176.870 -0.016 0.000 1.073 556 L CA 1.803 56.635 54.840 -0.013 0.000 0.753 556 L CB -0.559 41.495 42.059 -0.008 0.000 0.890 556 L HN 0.115 nan 8.230 nan 0.000 0.432 557 R N -0.354 120.143 120.500 -0.006 0.000 2.096 557 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 557 R C 2.219 178.515 176.300 -0.005 0.000 1.127 557 R CA 1.307 57.407 56.100 0.001 0.000 0.968 557 R CB -0.833 29.473 30.300 0.011 0.000 0.861 557 R HN 0.571 nan 8.270 nan 0.000 0.440 558 A N 1.560 124.376 122.820 -0.007 0.000 1.877 558 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 558 A C 2.215 179.783 177.584 -0.026 0.000 1.186 558 A CA 1.197 53.229 52.037 -0.009 0.000 0.620 558 A CB -0.490 18.506 19.000 -0.006 0.000 0.822 558 A HN 0.161 nan 8.150 nan 0.000 0.443 559 I N -0.341 120.208 120.570 -0.034 0.000 2.127 559 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 559 I C 2.551 178.607 176.117 -0.102 0.000 1.075 559 I CA 1.923 63.191 61.300 -0.053 0.000 1.334 559 I CB -0.518 37.456 38.000 -0.044 0.000 1.040 559 I HN 0.436 nan 8.210 nan 0.000 0.405 560 E N 0.807 120.936 120.200 -0.119 0.000 2.058 560 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 560 E C 2.311 178.673 176.600 -0.397 0.000 0.997 560 E CA 1.457 57.710 56.400 -0.245 0.000 0.801 560 E CB -0.281 29.344 29.700 -0.125 0.000 0.746 560 E HN 0.555 nan 8.360 nan 0.000 0.450 561 A N 1.152 123.898 122.820 -0.125 0.000 1.902 561 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 561 A C 2.064 179.631 177.584 -0.027 0.000 1.181 561 A CA 1.425 53.472 52.037 0.016 0.000 0.623 561 A CB -0.412 18.620 19.000 0.053 0.000 0.818 561 A HN 0.186 nan 8.150 nan 0.000 0.443 562 Q N -1.335 118.430 119.800 -0.058 0.000 2.119 562 Q HA -0.236 4.104 4.340 -0.000 0.000 0.201 562 Q C 2.296 178.260 176.000 -0.061 0.000 0.972 562 Q CA 1.551 57.331 55.803 -0.038 0.000 0.847 562 Q CB -0.155 28.565 28.738 -0.029 0.000 0.903 562 Q HN 0.739 nan 8.270 nan 0.000 0.433 563 Q N 0.509 120.221 119.800 -0.146 0.000 2.061 563 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 563 Q C 1.422 177.367 176.000 -0.091 0.000 0.984 563 Q CA 1.949 57.664 55.803 -0.147 0.000 0.846 563 Q CB -0.216 28.392 28.738 -0.216 0.000 0.902 563 Q HN 0.594 nan 8.270 nan 0.000 0.421 564 H N -0.978 118.094 119.070 0.003 0.000 2.352 564 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 564 H C 1.793 177.123 175.328 0.004 0.000 1.097 564 H CA 1.097 57.144 56.048 -0.001 0.000 1.311 564 H CB -0.060 29.697 29.762 -0.010 0.000 1.377 564 H HN 0.199 nan 8.280 nan 0.000 0.504 565 L N 0.588 121.877 121.223 0.110 0.000 2.017 565 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 565 L C 2.138 179.043 176.870 0.059 0.000 1.073 565 L CA 1.359 56.241 54.840 0.070 0.000 0.745 565 L CB -0.560 41.527 42.059 0.047 0.000 0.894 565 L HN 0.298 nan 8.230 nan 0.000 0.432 566 L N -0.963 120.285 121.223 0.042 0.000 2.131 566 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 566 L C 2.644 179.552 176.870 0.063 0.000 1.092 566 L CA 1.035 55.900 54.840 0.041 0.000 0.759 566 L CB -0.394 41.677 42.059 0.020 0.000 0.903 566 L HN 0.443 nan 8.230 nan 0.000 0.435 567 Q N -0.392 119.452 119.800 0.073 0.000 2.119 567 Q HA -0.178 4.162 4.340 -0.000 0.000 0.201 567 Q C 2.311 178.386 176.000 0.125 0.000 0.972 567 Q CA 1.214 57.074 55.803 0.096 0.000 0.847 567 Q CB -0.245 28.550 28.738 0.096 0.000 0.903 567 Q HN 0.546 nan 8.270 nan 0.000 0.433 568 L N 1.016 122.301 121.223 0.104 0.000 2.046 568 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 568 L C 2.780 179.755 176.870 0.174 0.000 1.077 568 L CA 1.823 56.730 54.840 0.113 0.000 0.747 568 L CB -0.870 41.228 42.059 0.065 0.000 0.896 568 L HN 0.368 nan 8.230 nan 0.000 0.432 569 T N -3.652 110.977 114.554 0.125 0.000 2.904 569 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 569 T C 1.816 176.584 174.700 0.114 0.000 1.059 569 T CA 0.938 63.106 62.100 0.112 0.000 1.137 569 T CB -0.605 68.305 68.868 0.069 0.000 0.879 569 T HN 0.065 nan 8.240 nan 0.000 0.467 570 V N -0.031 119.955 119.914 0.119 0.000 2.407 570 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 570 V C 2.170 178.344 176.094 0.132 0.000 1.055 570 V CA 1.862 64.223 62.300 0.101 0.000 1.049 570 V CB -0.803 31.077 31.823 0.095 0.000 0.662 570 V HN 0.738 nan 8.190 nan 0.000 0.455 571 W N 0.981 122.287 121.300 0.011 0.000 2.409 571 W HA 0.018 4.678 4.660 0.000 0.000 0.299 571 W C 2.299 178.822 176.519 0.007 0.000 1.203 571 W CA 1.519 58.869 57.345 0.009 0.000 1.298 571 W CB -0.554 28.912 29.460 0.010 0.000 1.127 571 W HN 0.226 nan 8.180 nan 0.000 0.528 572 G N 0.925 109.857 108.800 0.220 0.000 2.421 572 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 572 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 572 G C 1.483 176.311 174.900 -0.121 0.000 1.171 572 G CA 1.489 46.608 45.100 0.033 0.000 0.775 572 G HN 0.327 nan 8.290 nan 0.000 0.543 573 I N 0.425 120.961 120.570 -0.056 0.000 2.264 573 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 573 I C 2.827 178.864 176.117 -0.133 0.000 1.111 573 I CA 1.340 62.598 61.300 -0.070 0.000 1.382 573 I CB -0.119 37.864 38.000 -0.028 0.000 1.060 573 I HN 0.139 nan 8.210 nan 0.000 0.418 574 K N 0.129 120.415 120.400 -0.191 0.000 2.057 574 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 574 K C 2.178 178.579 176.600 -0.332 0.000 1.050 574 K CA 1.275 57.418 56.287 -0.240 0.000 0.935 574 K CB -0.213 32.135 32.500 -0.252 0.000 0.715 574 K HN 0.346 nan 8.250 nan 0.000 0.439 575 Q N 1.006 120.484 119.800 -0.537 0.000 2.124 575 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 575 Q C 2.072 177.913 176.000 -0.265 0.000 0.977 575 Q CA 1.122 56.622 55.803 -0.505 0.000 0.850 575 Q CB 0.047 28.328 28.738 -0.762 0.000 0.901 575 Q HN 0.301 nan 8.270 nan 0.000 0.429 576 L N 0.185 121.285 121.223 -0.206 0.000 2.027 576 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 576 L C 2.509 179.319 176.870 -0.100 0.000 1.074 576 L CA 1.303 56.071 54.840 -0.119 0.000 0.745 576 L CB -0.371 41.639 42.059 -0.082 0.000 0.898 576 L HN 0.284 nan 8.230 nan 0.000 0.433 577 Q N -0.420 119.316 119.800 -0.107 0.000 2.297 577 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 577 Q C 2.271 178.222 176.000 -0.082 0.000 0.981 577 Q CA 1.332 57.086 55.803 -0.082 0.000 0.876 577 Q CB -0.153 28.538 28.738 -0.079 0.000 0.921 577 Q HN 0.565 nan 8.270 nan 0.000 0.446 578 A N 0.592 123.348 122.820 -0.107 0.000 1.970 578 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 578 A C 1.852 179.394 177.584 -0.070 0.000 1.170 578 A CA 0.701 52.683 52.037 -0.092 0.000 0.645 578 A CB 0.052 18.981 19.000 -0.119 0.000 0.816 578 A HN 0.100 nan 8.150 nan 0.000 0.447 579 R N -0.144 120.313 120.500 -0.071 0.000 2.100 579 R HA 0.285 4.625 4.340 -0.000 0.000 0.220 579 R C 1.017 177.294 176.300 -0.040 0.000 1.091 579 R CA 0.125 56.194 56.100 -0.051 0.000 0.986 579 R CB -0.893 29.377 30.300 -0.050 0.000 0.888 579 R HN 0.481 nan 8.270 nan 0.000 0.444 580 I N 0.000 120.545 120.570 -0.042 0.000 2.984 580 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 580 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 580 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 580 I HN 0.000 nan 8.210 nan 0.000 0.494