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 3bj4_1_B DATA FIRST_RESID 584 DATA SEQUENCE GSNTIGARLN RVEDKVTQLD QRLALITDML HQLLSLHG 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 584 G HA2 0.000 nan 3.960 nan 0.000 0.244 584 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 584 G C 0.000 174.900 174.900 0.000 0.000 0.946 584 G CA 0.000 45.100 45.100 0.000 0.000 0.502 585 S N 0.655 116.355 115.700 0.000 0.000 3.357 585 S HA -0.130 4.331 4.470 -0.015 0.000 0.355 585 S C 1.106 175.706 174.600 0.000 0.000 0.712 585 S CA 1.620 59.820 58.200 0.000 0.000 2.083 585 S CB -0.563 62.638 63.200 0.000 0.000 1.143 585 S HN 1.001 nan 8.310 nan 0.000 0.628 586 N N -0.562 118.138 118.700 0.000 0.000 2.494 586 N HA -0.113 4.618 4.740 -0.015 0.000 0.295 586 N C -0.336 175.174 175.510 0.000 0.000 1.001 586 N CA 0.294 53.344 53.050 0.000 0.000 1.691 586 N CB -0.381 38.107 38.487 0.000 0.000 2.217 586 N HN 0.349 nan 8.380 nan 0.000 1.217 587 T N 1.620 116.174 114.554 0.000 0.000 2.937 587 T HA 0.195 4.536 4.350 -0.015 0.000 0.316 587 T C 1.628 176.328 174.700 0.000 0.000 1.079 587 T CA 0.136 62.236 62.100 0.000 0.000 1.131 587 T CB 0.530 69.398 68.868 0.000 0.000 1.000 587 T HN 0.188 nan 8.240 nan 0.000 0.549 588 I N 2.116 122.686 120.570 0.000 0.000 2.226 588 I HA -0.116 4.045 4.170 -0.015 0.000 0.245 588 I C 2.664 178.781 176.117 0.000 0.000 1.100 588 I CA 1.451 62.752 61.300 0.000 0.000 1.374 588 I CB -0.629 37.371 38.000 0.000 0.000 1.057 588 I HN 0.835 nan 8.210 nan 0.000 0.413 589 G N 0.401 109.201 108.800 0.000 0.000 2.422 589 G HA2 -0.201 3.750 3.960 -0.015 0.000 0.218 589 G HA3 -0.201 3.750 3.960 -0.015 0.000 0.218 589 G C 1.839 176.739 174.900 0.001 0.000 1.146 589 G CA 0.829 45.929 45.100 0.000 0.000 0.769 589 G HN 0.493 nan 8.290 nan 0.000 0.547 590 A N 0.835 123.656 122.820 0.001 0.000 1.872 590 A HA 0.076 4.387 4.320 -0.015 0.000 0.214 590 A C 2.418 180.002 177.584 0.001 0.000 1.187 590 A CA 1.526 53.564 52.037 0.001 0.000 0.614 590 A CB -0.391 18.610 19.000 0.001 0.000 0.826 590 A HN 0.319 nan 8.150 nan 0.000 0.442 591 R N -0.504 119.997 120.500 0.000 0.000 2.096 591 R HA -0.098 4.233 4.340 -0.015 0.000 0.240 591 R C 2.045 178.345 176.300 0.001 0.000 1.139 591 R CA 1.678 57.779 56.100 0.000 0.000 0.952 591 R CB -0.571 29.730 30.300 0.000 0.000 0.854 591 R HN 0.504 nan 8.270 nan 0.000 0.436 592 L N 0.198 121.422 121.223 0.001 0.000 2.131 592 L HA -0.185 4.146 4.340 -0.015 0.000 0.210 592 L C 1.946 178.817 176.870 0.001 0.000 1.092 592 L CA 1.210 56.050 54.840 0.001 0.000 0.759 592 L CB -0.373 41.686 42.059 0.001 0.000 0.903 592 L HN 0.276 nan 8.230 nan 0.000 0.435 593 N N -0.295 118.406 118.700 0.001 0.000 2.106 593 N HA -0.143 4.588 4.740 -0.015 0.000 0.188 593 N C 1.959 177.470 175.510 0.001 0.000 1.029 593 N CA 0.986 54.036 53.050 0.001 0.000 0.848 593 N CB 0.099 38.586 38.487 0.001 0.000 1.007 593 N HN 0.137 nan 8.380 nan 0.000 0.423 594 R N 0.021 120.521 120.500 0.001 0.000 2.083 594 R HA -0.087 4.243 4.340 -0.015 0.000 0.237 594 R C 2.069 178.370 176.300 0.001 0.000 1.137 594 R CA 1.241 57.341 56.100 0.001 0.000 0.951 594 R CB -0.724 29.576 30.300 0.001 0.000 0.851 594 R HN 0.124 nan 8.270 nan 0.000 0.434 595 V N 1.315 121.229 119.914 0.001 0.000 2.287 595 V HA -0.282 3.828 4.120 -0.015 0.000 0.248 595 V C 2.366 178.461 176.094 0.001 0.000 1.053 595 V CA 2.077 64.378 62.300 0.001 0.000 1.027 595 V CB -0.534 31.289 31.823 0.001 0.000 0.646 595 V HN 0.421 nan 8.190 nan 0.000 0.447 596 E N -0.230 119.970 120.200 0.001 0.000 2.077 596 E HA -0.259 4.082 4.350 -0.015 0.000 0.193 596 E C 1.907 178.508 176.600 0.001 0.000 0.989 596 E CA 1.496 57.897 56.400 0.001 0.000 0.800 596 E CB -0.075 29.626 29.700 0.001 0.000 0.746 596 E HN 0.605 nan 8.360 nan 0.000 0.452 597 D N 0.528 120.929 120.400 0.001 0.000 2.104 597 D HA -0.149 4.482 4.640 -0.015 0.000 0.194 597 D C 1.820 178.121 176.300 0.002 0.000 0.994 597 D CA 1.154 55.155 54.000 0.002 0.000 0.830 597 D CB -0.083 40.718 40.800 0.002 0.000 0.959 597 D HN 0.143 nan 8.370 nan 0.000 0.452 598 K N 0.166 120.567 120.400 0.001 0.000 2.097 598 K HA -0.051 4.260 4.320 -0.015 0.000 0.205 598 K C 2.146 178.747 176.600 0.002 0.000 1.050 598 K CA 0.478 56.766 56.287 0.001 0.000 0.938 598 K CB -0.040 32.461 32.500 0.001 0.000 0.718 598 K HN -0.019 nan 8.250 nan 0.000 0.442 599 V N 1.190 121.105 119.914 0.001 0.000 2.407 599 V HA -0.237 3.873 4.120 -0.015 0.000 0.248 599 V C 2.047 178.142 176.094 0.002 0.000 1.055 599 V CA 2.013 64.314 62.300 0.002 0.000 1.049 599 V CB -0.561 31.263 31.823 0.001 0.000 0.662 599 V HN 0.402 nan 8.190 nan 0.000 0.455 600 T N -0.572 113.983 114.554 0.002 0.000 2.746 600 T HA -0.257 4.084 4.350 -0.015 0.000 0.267 600 T C 1.927 176.629 174.700 0.003 0.000 1.039 600 T CA 1.630 63.732 62.100 0.003 0.000 1.142 600 T CB -0.243 68.627 68.868 0.003 0.000 0.866 600 T HN 0.539 nan 8.240 nan 0.000 0.444 601 Q N 0.349 120.151 119.800 0.003 0.000 2.124 601 Q HA 0.015 4.346 4.340 -0.015 0.000 0.202 601 Q C 2.389 178.391 176.000 0.003 0.000 0.977 601 Q CA 1.035 56.840 55.803 0.003 0.000 0.850 601 Q CB -0.396 28.343 28.738 0.003 0.000 0.901 601 Q HN 0.478 nan 8.270 nan 0.000 0.429 602 L N 0.321 121.545 121.223 0.003 0.000 2.046 602 L HA -0.226 4.105 4.340 -0.015 0.000 0.208 602 L C 2.017 178.889 176.870 0.003 0.000 1.077 602 L CA 1.369 56.211 54.840 0.002 0.000 0.747 602 L CB -0.410 41.650 42.059 0.001 0.000 0.896 602 L HN 0.269 nan 8.230 nan 0.000 0.432 603 D N -0.501 119.901 120.400 0.004 0.000 2.144 603 D HA -0.202 4.429 4.640 -0.015 0.000 0.199 603 D C 2.287 178.591 176.300 0.007 0.000 0.984 603 D CA 1.141 55.144 54.000 0.005 0.000 0.834 603 D CB 0.168 40.971 40.800 0.005 0.000 0.955 603 D HN 0.292 nan 8.370 nan 0.000 0.465 604 Q N -0.428 119.376 119.800 0.007 0.000 2.079 604 Q HA -0.068 4.262 4.340 -0.015 0.000 0.200 604 Q C 2.365 178.370 176.000 0.009 0.000 0.974 604 Q CA 0.848 56.656 55.803 0.008 0.000 0.840 604 Q CB 0.030 28.772 28.738 0.007 0.000 0.898 604 Q HN 0.282 nan 8.270 nan 0.000 0.430 605 R N 0.383 120.887 120.500 0.007 0.000 2.081 605 R HA -0.088 4.243 4.340 -0.015 0.000 0.235 605 R C 2.287 178.591 176.300 0.006 0.000 1.131 605 R CA 1.002 57.106 56.100 0.006 0.000 0.960 605 R CB -0.329 29.973 30.300 0.004 0.000 0.856 605 R HN 0.251 nan 8.270 nan 0.000 0.436 606 L N 0.234 121.461 121.223 0.005 0.000 2.141 606 L HA -0.100 4.231 4.340 -0.015 0.000 0.209 606 L C 2.688 179.563 176.870 0.010 0.000 1.094 606 L CA 0.947 55.790 54.840 0.004 0.000 0.763 606 L CB -0.550 41.511 42.059 0.002 0.000 0.908 606 L HN 0.226 nan 8.230 nan 0.000 0.437 607 A N 0.308 123.137 122.820 0.015 0.000 1.902 607 A HA -0.167 4.144 4.320 -0.015 0.000 0.217 607 A C 2.242 179.844 177.584 0.031 0.000 1.181 607 A CA 1.423 53.475 52.037 0.026 0.000 0.623 607 A CB -0.626 18.388 19.000 0.024 0.000 0.818 607 A HN 0.361 nan 8.150 nan 0.000 0.443 608 L N -0.836 120.400 121.223 0.022 0.000 2.056 608 L HA -0.141 4.190 4.340 -0.015 0.000 0.207 608 L C 2.460 179.343 176.870 0.022 0.000 1.078 608 L CA 1.086 55.940 54.840 0.023 0.000 0.749 608 L CB -0.521 41.548 42.059 0.016 0.000 0.901 608 L HN 0.353 nan 8.230 nan 0.000 0.433 609 I N -0.378 120.199 120.570 0.012 0.000 2.226 609 I HA -0.282 3.878 4.170 -0.015 0.000 0.245 609 I C 2.492 178.606 176.117 -0.006 0.000 1.100 609 I CA 1.543 62.844 61.300 0.002 0.000 1.374 609 I CB -0.433 37.564 38.000 -0.005 0.000 1.057 609 I HN 0.248 nan 8.210 nan 0.000 0.413 610 T N -0.503 114.049 114.554 -0.003 0.000 2.746 610 T HA -0.238 4.103 4.350 -0.015 0.000 0.267 610 T C 1.544 176.259 174.700 0.026 0.000 1.039 610 T CA 1.867 63.950 62.100 -0.028 0.000 1.142 610 T CB -0.389 68.482 68.868 0.005 0.000 0.866 610 T HN 0.424 nan 8.240 nan 0.000 0.444 611 D N 0.716 121.174 120.400 0.097 0.000 2.117 611 D HA -0.068 4.563 4.640 -0.015 0.000 0.197 611 D C 2.127 178.488 176.300 0.102 0.000 0.987 611 D CA 1.081 55.167 54.000 0.144 0.000 0.829 611 D CB -0.170 40.683 40.800 0.088 0.000 0.961 611 D HN 0.319 nan 8.370 nan 0.000 0.460 612 M N -0.398 119.232 119.600 0.051 0.000 2.117 612 M HA -0.107 4.364 4.480 -0.015 0.000 0.262 612 M C 2.232 178.550 176.300 0.030 0.000 1.065 612 M CA 1.000 56.323 55.300 0.038 0.000 1.114 612 M CB -0.208 32.405 32.600 0.022 0.000 1.361 612 M HN 0.140 nan 8.290 nan 0.000 0.408 613 L N -1.172 120.046 121.223 -0.009 0.000 2.093 613 L HA -0.223 4.108 4.340 -0.015 0.000 0.208 613 L C 2.310 179.155 176.870 -0.043 0.000 1.085 613 L CA 1.399 56.208 54.840 -0.051 0.000 0.755 613 L CB -0.706 41.282 42.059 -0.118 0.000 0.904 613 L HN 0.335 nan 8.230 nan 0.000 0.435 614 H N -0.784 118.295 119.070 0.016 0.000 2.319 614 H HA -0.200 4.356 4.556 -0.001 0.000 0.299 614 H C 2.423 177.767 175.328 0.028 0.000 1.092 614 H CA 1.592 57.651 56.048 0.018 0.000 1.302 614 H CB 0.115 29.884 29.762 0.013 0.000 1.373 614 H HN 0.345 nan 8.280 nan 0.000 0.497 615 Q N 0.162 120.055 119.800 0.153 0.000 2.096 615 Q HA -0.181 4.150 4.340 -0.015 0.000 0.204 615 Q C 2.396 178.455 176.000 0.098 0.000 0.982 615 Q CA 1.282 57.144 55.803 0.098 0.000 0.850 615 Q CB -0.098 28.681 28.738 0.069 0.000 0.901 615 Q HN 0.497 nan 8.270 nan 0.000 0.422 616 L N 0.222 121.506 121.223 0.101 0.000 2.027 616 L HA -0.206 4.125 4.340 -0.015 0.000 0.206 616 L C 2.317 179.326 176.870 0.232 0.000 1.074 616 L CA 0.912 55.842 54.840 0.150 0.000 0.745 616 L CB -0.234 41.885 42.059 0.100 0.000 0.898 616 L HN 0.285 nan 8.230 nan 0.000 0.433 617 L N -1.193 120.105 121.223 0.125 0.000 2.046 617 L HA -0.221 4.109 4.340 -0.015 0.000 0.208 617 L C 2.634 179.591 176.870 0.145 0.000 1.077 617 L CA 1.163 56.068 54.840 0.108 0.000 0.747 617 L CB -0.328 41.766 42.059 0.057 0.000 0.896 617 L HN 0.191 nan 8.230 nan 0.000 0.432 618 S N 0.060 115.836 115.700 0.126 0.000 2.402 618 S HA -0.100 4.361 4.470 -0.015 0.000 0.229 618 S C 1.767 176.410 174.600 0.071 0.000 1.021 618 S CA 1.117 59.371 58.200 0.091 0.000 0.974 618 S CB -0.198 63.046 63.200 0.073 0.000 0.800 618 S HN 0.484 nan 8.310 nan 0.000 0.484 619 L N -0.177 121.089 121.223 0.072 0.000 2.554 619 L HA 0.167 4.497 4.340 -0.015 0.000 0.226 619 L C 1.464 178.272 176.870 -0.104 0.000 1.137 619 L CA 1.354 56.186 54.840 -0.014 0.000 0.863 619 L CB -0.419 41.617 42.059 -0.039 0.000 0.985 619 L HN 0.207 nan 8.230 nan 0.000 0.451 620 H N 0.567 119.644 119.070 0.012 0.000 2.486 620 H HA 0.262 4.809 4.556 -0.015 0.000 0.287 620 H C 1.694 177.028 175.328 0.009 0.000 1.010 620 H CA 0.592 56.645 56.048 0.009 0.000 1.324 620 H CB -0.066 29.701 29.762 0.008 0.000 1.446 620 H HN 0.430 nan 8.280 nan 0.000 0.537 621 G N 0.000 108.874 108.800 0.124 0.000 0.000 621 G HA2 0.000 3.951 3.960 -0.015 0.000 0.000 621 G HA3 0.000 3.951 3.960 -0.015 0.000 0.000 621 G CA 0.000 45.145 45.100 0.075 0.000 0.000 621 G HN 0.000 nan 8.290 nan 0.000 0.000