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_D DATA FIRST_RESID 534 DATA SEQUENCE SMTLTVQARQ LLSGIVQQQN NLLRAIEAQQ HLLQLTVWGI KQLQARIL 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 534 S HA 0.000 nan 4.470 nan 0.000 0.327 534 S C 0.000 174.600 174.600 0.000 0.000 1.055 534 S CA 0.000 58.200 58.200 0.000 0.000 1.107 534 S CB 0.000 63.200 63.200 0.000 0.000 0.593 535 M N 3.163 122.763 119.600 0.000 0.000 2.106 535 M HA -0.097 4.383 4.480 0.000 0.000 0.259 535 M C 2.536 178.836 176.300 0.000 0.000 1.068 535 M CA 2.623 57.923 55.300 0.000 0.000 1.100 535 M CB -1.429 31.171 32.600 0.000 0.000 1.351 535 M HN 0.850 nan 8.290 nan 0.000 0.404 536 T N -1.428 113.126 114.554 0.000 0.000 2.867 536 T HA -0.063 4.287 4.350 0.000 0.000 0.268 536 T C 1.949 176.649 174.700 0.000 0.000 1.057 536 T CA 0.764 62.864 62.100 0.000 0.000 1.136 536 T CB -0.588 68.281 68.868 0.000 0.000 0.874 536 T HN 0.313 nan 8.240 nan 0.000 0.466 537 L N 1.704 122.927 121.223 0.000 0.000 1.994 537 L HA -0.089 4.251 4.340 0.000 0.000 0.208 537 L C 3.356 180.226 176.870 0.000 0.000 1.071 537 L CA 2.090 56.930 54.840 0.000 0.000 0.745 537 L CB -1.508 40.551 42.059 0.000 0.000 0.892 537 L HN 0.549 nan 8.230 nan 0.000 0.431 538 T N -2.159 112.395 114.554 0.000 0.000 2.569 538 T HA -0.188 4.162 4.350 0.000 0.000 0.263 538 T C 1.852 176.552 174.700 0.000 0.000 1.074 538 T CA 1.523 63.623 62.100 0.000 0.000 1.176 538 T CB -1.101 67.767 68.868 0.000 0.000 0.863 538 T HN 0.053 nan 8.240 nan 0.000 0.410 539 V N 2.366 122.280 119.914 0.000 0.000 2.363 539 V HA -0.322 3.798 4.120 0.000 0.000 0.254 539 V C 2.980 179.074 176.094 0.000 0.000 1.074 539 V CA 2.369 64.669 62.300 0.000 0.000 1.069 539 V CB -1.067 30.756 31.823 0.000 0.000 0.659 539 V HN 0.582 nan 8.190 nan 0.000 0.455 540 Q N -0.028 119.773 119.800 0.000 0.000 1.993 540 Q HA -0.007 4.333 4.340 0.000 0.000 0.202 540 Q C 1.477 177.477 176.000 0.000 0.000 0.984 540 Q CA 1.080 56.883 55.803 0.000 0.000 0.837 540 Q CB -0.418 28.320 28.738 0.000 0.000 0.902 540 Q HN 0.646 nan 8.270 nan 0.000 0.423 541 A N 1.901 124.721 122.820 0.000 0.000 2.513 541 A HA -0.132 4.188 4.320 0.000 0.000 0.293 541 A C -0.092 177.492 177.584 0.000 0.000 1.260 541 A CA 0.555 52.592 52.037 0.000 0.000 1.059 541 A CB -0.495 18.506 19.000 0.000 0.000 0.913 541 A HN 0.116 nan 8.150 nan 0.000 0.542 542 R N 1.817 122.318 120.500 0.000 0.000 2.565 542 R HA 0.215 4.555 4.340 0.000 0.000 0.286 542 R C 1.159 177.459 176.300 0.001 0.000 1.256 542 R CA -0.194 55.906 56.100 0.001 0.000 1.238 542 R CB 0.215 30.516 30.300 0.001 0.000 1.153 542 R HN 0.759 nan 8.270 nan 0.000 0.553 543 Q N 1.803 121.604 119.800 0.001 0.000 2.119 543 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 543 Q C 1.413 177.413 176.000 0.001 0.000 0.972 543 Q CA 0.939 56.742 55.803 0.001 0.000 0.847 543 Q CB -0.076 28.663 28.738 0.001 0.000 0.903 543 Q HN 0.484 nan 8.270 nan 0.000 0.433 544 L N 0.941 122.164 121.223 0.001 0.000 2.089 544 L HA -0.218 4.122 4.340 0.000 0.000 0.213 544 L C 2.103 178.973 176.870 0.001 0.000 1.079 544 L CA 1.550 56.390 54.840 0.001 0.000 0.758 544 L CB -0.616 41.443 42.059 0.001 0.000 0.891 544 L HN 0.173 nan 8.230 nan 0.000 0.433 545 L N -1.897 119.326 121.223 0.001 0.000 2.083 545 L HA -0.205 4.135 4.340 0.000 0.000 0.209 545 L C 2.624 179.494 176.870 0.001 0.000 1.083 545 L CA 1.493 56.334 54.840 0.001 0.000 0.752 545 L CB -0.675 41.385 42.059 0.001 0.000 0.899 545 L HN 0.297 nan 8.230 nan 0.000 0.433 546 S N -0.207 115.494 115.700 0.001 0.000 2.355 546 S HA -0.105 4.365 4.470 0.000 0.000 0.222 546 S C 1.972 176.573 174.600 0.001 0.000 1.031 546 S CA 1.253 59.454 58.200 0.001 0.000 0.993 546 S CB -0.328 62.873 63.200 0.001 0.000 0.859 546 S HN 0.550 nan 8.310 nan 0.000 0.453 547 G N 1.821 110.622 108.800 0.001 0.000 2.459 547 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 547 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 547 G C 1.379 176.280 174.900 0.002 0.000 1.183 547 G CA 0.996 46.097 45.100 0.001 0.000 0.776 547 G HN 0.541 nan 8.290 nan 0.000 0.552 548 I N 0.434 121.005 120.570 0.002 0.000 2.208 548 I HA -0.183 3.987 4.170 0.000 0.000 0.245 548 I C 2.718 178.836 176.117 0.002 0.000 1.097 548 I CA 0.708 62.009 61.300 0.002 0.000 1.363 548 I CB -0.227 37.774 38.000 0.001 0.000 1.051 548 I HN 0.046 nan 8.210 nan 0.000 0.413 549 V N 0.403 120.318 119.914 0.002 0.000 2.548 549 V HA -0.245 3.875 4.120 0.000 0.000 0.249 549 V C 2.357 178.452 176.094 0.002 0.000 1.055 549 V CA 1.729 64.031 62.300 0.002 0.000 1.065 549 V CB -0.524 31.300 31.823 0.002 0.000 0.681 549 V HN 0.449 nan 8.190 nan 0.000 0.462 550 Q N 0.742 120.544 119.800 0.002 0.000 2.083 550 Q HA -0.248 4.093 4.340 0.000 0.000 0.198 550 Q C 2.181 178.183 176.000 0.003 0.000 0.969 550 Q CA 2.147 57.951 55.803 0.003 0.000 0.838 550 Q CB -0.424 28.315 28.738 0.002 0.000 0.900 550 Q HN 0.610 nan 8.270 nan 0.000 0.436 551 Q N 0.061 119.863 119.800 0.003 0.000 2.181 551 Q HA -0.193 4.148 4.340 0.000 0.000 0.205 551 Q C 1.929 177.931 176.000 0.004 0.000 0.980 551 Q CA 2.073 57.878 55.803 0.003 0.000 0.862 551 Q CB -0.080 28.659 28.738 0.003 0.000 0.905 551 Q HN 0.616 nan 8.270 nan 0.000 0.429 552 Q N -0.425 119.376 119.800 0.003 0.000 2.167 552 Q HA -0.130 4.211 4.340 0.000 0.000 0.202 552 Q C 1.923 177.925 176.000 0.004 0.000 0.970 552 Q CA 1.139 56.944 55.803 0.003 0.000 0.855 552 Q CB -0.246 28.493 28.738 0.002 0.000 0.911 552 Q HN 0.566 nan 8.270 nan 0.000 0.438 553 N N 0.679 119.382 118.700 0.004 0.000 2.084 553 N HA -0.161 4.579 4.740 0.000 0.000 0.190 553 N C 1.489 177.004 175.510 0.008 0.000 1.030 553 N CA 0.915 53.968 53.050 0.006 0.000 0.849 553 N CB 0.113 38.603 38.487 0.005 0.000 1.012 553 N HN 0.238 nan 8.380 nan 0.000 0.423 554 N N 1.358 120.062 118.700 0.007 0.000 2.061 554 N HA -0.159 4.581 4.740 0.000 0.000 0.193 554 N C 1.992 177.508 175.510 0.009 0.000 1.030 554 N CA 0.887 53.942 53.050 0.008 0.000 0.856 554 N CB -0.595 37.896 38.487 0.006 0.000 1.023 554 N HN 0.324 nan 8.380 nan 0.000 0.424 555 L N 0.359 121.587 121.223 0.007 0.000 2.046 555 L HA -0.133 4.208 4.340 0.000 0.000 0.208 555 L C 2.345 179.220 176.870 0.008 0.000 1.077 555 L CA 0.504 55.348 54.840 0.007 0.000 0.747 555 L CB -0.458 41.604 42.059 0.005 0.000 0.896 555 L HN 0.128 nan 8.230 nan 0.000 0.432 556 L N 0.167 121.394 121.223 0.007 0.000 2.042 556 L HA -0.209 4.131 4.340 0.000 0.000 0.210 556 L C 2.693 179.571 176.870 0.012 0.000 1.076 556 L CA 1.810 56.654 54.840 0.006 0.000 0.749 556 L CB -0.561 41.502 42.059 0.006 0.000 0.893 556 L HN 0.123 nan 8.230 nan 0.000 0.432 557 R N -0.763 119.748 120.500 0.018 0.000 2.115 557 R HA 0.019 4.359 4.340 0.000 0.000 0.226 557 R C 2.198 178.519 176.300 0.036 0.000 1.100 557 R CA 0.937 57.055 56.100 0.030 0.000 0.980 557 R CB -0.516 29.800 30.300 0.027 0.000 0.875 557 R HN 0.511 nan 8.270 nan 0.000 0.445 558 A N 1.650 124.485 122.820 0.025 0.000 1.877 558 A HA -0.139 4.182 4.320 0.000 0.000 0.216 558 A C 2.148 179.747 177.584 0.025 0.000 1.186 558 A CA 1.169 53.221 52.037 0.025 0.000 0.620 558 A CB -0.445 18.564 19.000 0.017 0.000 0.822 558 A HN 0.145 nan 8.150 nan 0.000 0.443 559 I N -0.642 119.937 120.570 0.014 0.000 2.179 559 I HA -0.269 3.902 4.170 0.000 0.000 0.242 559 I C 2.546 178.658 176.117 -0.009 0.000 1.088 559 I CA 1.586 62.887 61.300 0.002 0.000 1.357 559 I CB -0.505 37.493 38.000 -0.005 0.000 1.051 559 I HN 0.443 nan 8.210 nan 0.000 0.409 560 E N 0.867 121.065 120.200 -0.003 0.000 2.065 560 E HA -0.300 4.050 4.350 0.000 0.000 0.201 560 E C 2.283 178.893 176.600 0.017 0.000 1.016 560 E CA 1.750 58.135 56.400 -0.025 0.000 0.818 560 E CB -0.191 29.539 29.700 0.050 0.000 0.749 560 E HN 0.545 nan 8.360 nan 0.000 0.453 561 A N 0.493 123.406 122.820 0.155 0.000 2.014 561 A HA -0.193 4.127 4.320 0.000 0.000 0.218 561 A C 1.979 179.663 177.584 0.166 0.000 1.163 561 A CA 1.216 53.427 52.037 0.291 0.000 0.652 561 A CB -0.310 18.776 19.000 0.143 0.000 0.808 561 A HN 0.202 nan 8.150 nan 0.000 0.449 562 Q N -1.180 118.663 119.800 0.071 0.000 2.224 562 Q HA -0.218 4.122 4.340 0.000 0.000 0.203 562 Q C 2.166 178.177 176.000 0.019 0.000 0.970 562 Q CA 1.595 57.422 55.803 0.040 0.000 0.865 562 Q CB -0.044 28.707 28.738 0.021 0.000 0.922 562 Q HN 0.706 nan 8.270 nan 0.000 0.445 563 Q N -0.765 119.015 119.800 -0.033 0.000 2.083 563 Q HA -0.150 4.191 4.340 0.000 0.000 0.198 563 Q C 1.266 177.218 176.000 -0.080 0.000 0.969 563 Q CA 1.926 57.676 55.803 -0.089 0.000 0.838 563 Q CB -0.075 28.559 28.738 -0.174 0.000 0.900 563 Q HN 0.591 nan 8.270 nan 0.000 0.436 564 H N -0.628 118.444 119.070 0.003 0.000 2.319 564 H HA -0.144 4.412 4.556 0.000 0.000 0.299 564 H C 1.743 177.074 175.328 0.004 0.000 1.092 564 H CA 1.498 57.545 56.048 -0.002 0.000 1.302 564 H CB -0.183 29.573 29.762 -0.010 0.000 1.373 564 H HN 0.205 nan 8.280 nan 0.000 0.497 565 L N 0.402 121.709 121.223 0.141 0.000 2.013 565 L HA -0.196 4.144 4.340 0.000 0.000 0.212 565 L C 2.109 179.019 176.870 0.067 0.000 1.073 565 L CA 1.466 56.356 54.840 0.084 0.000 0.753 565 L CB -0.642 41.455 42.059 0.064 0.000 0.890 565 L HN 0.266 nan 8.230 nan 0.000 0.432 566 L N -1.066 120.187 121.223 0.050 0.000 2.012 566 L HA -0.295 4.045 4.340 0.000 0.000 0.210 566 L C 2.680 179.586 176.870 0.060 0.000 1.073 566 L CA 1.689 56.555 54.840 0.043 0.000 0.748 566 L CB -0.494 41.577 42.059 0.021 0.000 0.891 566 L HN 0.424 nan 8.230 nan 0.000 0.431 567 Q N -0.594 119.241 119.800 0.059 0.000 2.167 567 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 567 Q C 2.343 178.418 176.000 0.126 0.000 0.970 567 Q CA 1.152 57.003 55.803 0.080 0.000 0.855 567 Q CB -0.154 28.618 28.738 0.057 0.000 0.911 567 Q HN 0.541 nan 8.270 nan 0.000 0.438 568 L N 0.699 121.986 121.223 0.106 0.000 2.017 568 L HA -0.186 4.154 4.340 0.000 0.000 0.208 568 L C 2.841 179.828 176.870 0.195 0.000 1.073 568 L CA 1.750 56.665 54.840 0.125 0.000 0.745 568 L CB -0.797 41.302 42.059 0.066 0.000 0.894 568 L HN 0.405 nan 8.230 nan 0.000 0.432 569 T N -3.510 111.124 114.554 0.133 0.000 2.788 569 T HA -0.144 4.206 4.350 0.000 0.000 0.268 569 T C 1.801 176.572 174.700 0.118 0.000 1.044 569 T CA 1.243 63.413 62.100 0.117 0.000 1.139 569 T CB -0.737 68.174 68.868 0.072 0.000 0.867 569 T HN 0.079 nan 8.240 nan 0.000 0.454 570 V N 0.032 120.017 119.914 0.118 0.000 2.295 570 V HA -0.089 4.032 4.120 0.000 0.000 0.246 570 V C 2.220 178.389 176.094 0.125 0.000 1.049 570 V CA 1.866 64.224 62.300 0.096 0.000 1.024 570 V CB -0.890 30.985 31.823 0.086 0.000 0.648 570 V HN 0.731 nan 8.190 nan 0.000 0.447 571 W N 1.178 122.483 121.300 0.009 0.000 2.335 571 W HA -0.112 4.548 4.660 0.000 0.000 0.311 571 W C 2.334 178.857 176.519 0.007 0.000 1.213 571 W CA 2.022 59.373 57.345 0.008 0.000 1.274 571 W CB -0.763 28.704 29.460 0.011 0.000 1.148 571 W HN 0.255 nan 8.180 nan 0.000 0.498 572 G N 0.919 109.892 108.800 0.288 0.000 2.476 572 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 572 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 572 G C 1.486 176.315 174.900 -0.118 0.000 1.164 572 G CA 1.664 46.811 45.100 0.077 0.000 0.768 572 G HN 0.380 nan 8.290 nan 0.000 0.560 573 I N 0.443 120.980 120.570 -0.056 0.000 2.226 573 I HA -0.183 3.987 4.170 0.000 0.000 0.245 573 I C 2.849 178.880 176.117 -0.143 0.000 1.100 573 I CA 1.303 62.559 61.300 -0.074 0.000 1.374 573 I CB -0.172 37.809 38.000 -0.031 0.000 1.057 573 I HN 0.155 nan 8.210 nan 0.000 0.413 574 K N 0.284 120.562 120.400 -0.204 0.000 2.009 574 K HA -0.225 4.095 4.320 0.000 0.000 0.210 574 K C 2.209 178.607 176.600 -0.336 0.000 1.049 574 K CA 1.279 57.412 56.287 -0.255 0.000 0.929 574 K CB -0.276 32.055 32.500 -0.281 0.000 0.714 574 K HN 0.247 nan 8.250 nan 0.000 0.440 575 Q N 0.998 120.463 119.800 -0.558 0.000 2.077 575 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 575 Q C 2.314 178.158 176.000 -0.259 0.000 0.989 575 Q CA 1.513 57.022 55.803 -0.490 0.000 0.853 575 Q CB -0.662 27.665 28.738 -0.685 0.000 0.907 575 Q HN 0.372 nan 8.270 nan 0.000 0.418 576 L N 0.559 121.658 121.223 -0.207 0.000 2.012 576 L HA -0.271 4.069 4.340 0.000 0.000 0.210 576 L C 2.620 179.430 176.870 -0.101 0.000 1.073 576 L CA 1.563 56.331 54.840 -0.119 0.000 0.748 576 L CB -0.619 41.388 42.059 -0.086 0.000 0.891 576 L HN 0.305 nan 8.230 nan 0.000 0.431 577 Q N -0.047 119.687 119.800 -0.109 0.000 2.096 577 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 577 Q C 2.272 178.222 176.000 -0.082 0.000 0.982 577 Q CA 1.591 57.343 55.803 -0.085 0.000 0.850 577 Q CB -0.379 28.308 28.738 -0.085 0.000 0.901 577 Q HN 0.577 nan 8.270 nan 0.000 0.422 578 A N 0.413 123.167 122.820 -0.109 0.000 2.259 578 A HA -0.143 4.177 4.320 0.000 0.000 0.212 578 A C 1.823 179.365 177.584 -0.071 0.000 1.178 578 A CA 1.142 53.124 52.037 -0.092 0.000 0.734 578 A CB -0.184 18.745 19.000 -0.118 0.000 0.774 578 A HN 0.184 nan 8.150 nan 0.000 0.481 579 R N -1.021 119.438 120.500 -0.068 0.000 2.243 579 R HA 0.306 4.646 4.340 0.000 0.000 0.193 579 R C 0.225 176.501 176.300 -0.039 0.000 0.933 579 R CA 0.464 56.534 56.100 -0.051 0.000 1.105 579 R CB 0.295 30.563 30.300 -0.054 0.000 1.169 579 R HN 0.520 nan 8.270 nan 0.000 0.599 580 I N 1.016 121.562 120.570 -0.041 0.000 2.517 580 I HA 0.388 4.558 4.170 0.000 0.000 0.289 580 I C -1.062 175.037 176.117 -0.030 0.000 1.149 580 I CA -0.378 60.903 61.300 -0.031 0.000 1.189 580 I CB 0.645 38.628 38.000 -0.029 0.000 1.641 580 I HN -0.058 nan 8.210 nan 0.000 0.560 581 L N 0.000 121.206 121.223 -0.029 0.000 2.949 581 L HA 0.000 4.340 4.340 0.000 0.000 0.249 581 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 581 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 581 L HN 0.000 nan 8.230 nan 0.000 0.502