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 2prg_1_C DATA FIRST_RESID 628 DATA SEQUENCE QTSHKLVQLL TTTXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXERH KILHRLLQEG SPSDIT 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 628 Q HA 0.000 nan 4.340 nan 0.000 0.000 628 Q C 0.000 175.914 176.000 -0.144 0.000 0.000 628 Q CA 0.000 55.756 55.803 -0.078 0.000 0.000 628 Q CB 0.000 28.697 28.738 -0.068 0.000 0.000 629 T N 0.179 114.597 114.554 -0.227 0.000 13.218 629 T HA -0.451 3.899 4.350 -0.000 0.000 0.419 629 T C 1.035 175.415 174.700 -0.532 0.000 1.441 629 T CA 3.062 64.823 62.100 -0.564 0.000 2.361 629 T CB -2.372 66.210 68.868 -0.476 0.000 2.810 629 T HN 1.201 nan 8.240 nan 0.000 0.629 630 S N 1.118 116.630 115.700 -0.313 0.000 3.587 630 S HA -0.263 4.206 4.470 -0.000 0.000 0.337 630 S C 0.785 175.311 174.600 -0.123 0.000 1.119 630 S CA 1.095 59.201 58.200 -0.157 0.000 0.976 630 S CB -1.751 61.385 63.200 -0.107 0.000 0.922 630 S HN 0.864 nan 8.310 nan 0.000 0.503 631 H N 1.055 120.125 119.070 0.000 0.000 2.319 631 H HA -0.080 4.476 4.556 -0.000 0.000 0.297 631 H C 2.111 177.439 175.328 0.000 0.000 1.097 631 H CA 1.894 57.942 56.048 0.000 0.000 1.285 631 H CB -0.116 29.646 29.762 0.000 0.000 1.368 631 H HN 0.580 nan 8.280 nan 0.000 0.495 632 K N 0.281 120.753 120.400 0.119 0.000 2.103 632 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 632 K C 2.514 179.137 176.600 0.038 0.000 1.052 632 K CA 0.509 56.835 56.287 0.065 0.000 0.945 632 K CB 0.041 32.570 32.500 0.048 0.000 0.722 632 K HN 0.136 nan 8.250 nan 0.000 0.443 633 L N 0.934 122.171 121.223 0.023 0.000 2.005 633 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 633 L C 2.550 179.428 176.870 0.013 0.000 1.072 633 L CA 1.120 55.966 54.840 0.010 0.000 0.744 633 L CB -0.861 41.196 42.059 -0.003 0.000 0.895 633 L HN 0.081 nan 8.230 nan 0.000 0.433 634 V N -2.364 117.559 119.914 0.016 0.000 2.392 634 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 634 V C 2.282 178.393 176.094 0.028 0.000 1.059 634 V CA 2.027 64.339 62.300 0.020 0.000 1.051 634 V CB -0.953 30.886 31.823 0.027 0.000 0.658 634 V HN 0.553 nan 8.190 nan 0.000 0.455 635 Q N 0.049 119.873 119.800 0.039 0.000 2.050 635 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 635 Q C 2.256 178.268 176.000 0.021 0.000 0.980 635 Q CA 2.318 58.141 55.803 0.033 0.000 0.840 635 Q CB -0.224 28.538 28.738 0.039 0.000 0.898 635 Q HN 0.748 nan 8.270 nan 0.000 0.424 636 L N 0.202 121.436 121.223 0.019 0.000 2.046 636 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 636 L C 2.336 179.212 176.870 0.010 0.000 1.077 636 L CA 0.801 55.648 54.840 0.013 0.000 0.747 636 L CB -0.328 41.738 42.059 0.011 0.000 0.896 636 L HN 0.313 nan 8.230 nan 0.000 0.432 637 L N -0.487 120.742 121.223 0.010 0.000 2.275 637 L HA -0.129 4.211 4.340 -0.000 0.000 0.215 637 L C 2.123 178.998 176.870 0.008 0.000 1.119 637 L CA 1.510 56.355 54.840 0.008 0.000 0.790 637 L CB -0.507 41.555 42.059 0.006 0.000 0.919 637 L HN 0.451 nan 8.230 nan 0.000 0.443 638 T N -5.747 108.813 114.554 0.011 0.000 3.040 638 T HA 0.106 4.456 4.350 -0.000 0.000 0.266 638 T C 0.733 175.438 174.700 0.009 0.000 1.005 638 T CA 0.050 62.156 62.100 0.010 0.000 0.906 638 T CB -0.283 68.593 68.868 0.012 0.000 1.082 638 T HN 0.213 nan 8.240 nan 0.000 0.531 639 T N 0.185 114.744 114.554 0.009 0.000 2.847 639 T HA 0.528 4.878 4.350 -0.000 0.000 0.279 639 T C 0.251 174.954 174.700 0.005 0.000 0.984 639 T CA -0.046 62.059 62.100 0.007 0.000 0.988 639 T CB 0.657 69.530 68.868 0.007 0.000 1.040 639 T HN 0.373 nan 8.240 nan 0.000 0.528 686 R N 2.753 123.106 120.500 -0.245 0.000 3.989 686 R HA -0.223 4.117 4.340 -0.000 0.000 0.335 686 R C -0.487 175.700 176.300 -0.188 0.000 1.223 686 R CA 1.409 57.361 56.100 -0.247 0.000 0.962 686 R CB -1.734 28.526 30.300 -0.066 0.000 1.393 686 R HN 0.824 nan 8.270 nan 0.000 0.554 687 H N -2.653 116.434 119.070 0.028 0.000 2.886 687 H HA -0.155 4.401 4.556 0.000 0.000 0.294 687 H C 1.022 176.397 175.328 0.077 0.000 1.246 687 H CA 1.449 57.520 56.048 0.039 0.000 1.142 687 H CB -1.381 28.396 29.762 0.025 0.000 1.358 687 H HN 0.485 nan 8.280 nan 0.000 0.406 688 K N 0.302 120.775 120.400 0.121 0.000 2.097 688 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 688 K C 2.281 178.938 176.600 0.096 0.000 1.049 688 K CA 1.620 57.980 56.287 0.121 0.000 0.933 688 K CB 0.170 32.704 32.500 0.058 0.000 0.717 688 K HN 0.306 nan 8.250 nan 0.000 0.442 689 I N 1.003 121.619 120.570 0.077 0.000 2.286 689 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 689 I C 2.194 178.353 176.117 0.070 0.000 1.104 689 I CA 1.059 62.391 61.300 0.053 0.000 1.397 689 I CB -0.259 37.766 38.000 0.042 0.000 1.072 689 I HN 0.089 nan 8.210 nan 0.000 0.417 690 L N 0.004 121.292 121.223 0.109 0.000 2.017 690 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 690 L C 2.747 179.697 176.870 0.134 0.000 1.073 690 L CA 1.712 56.613 54.840 0.102 0.000 0.745 690 L CB -0.970 41.150 42.059 0.101 0.000 0.894 690 L HN 0.388 nan 8.230 nan 0.000 0.432 691 H N 0.311 119.409 119.070 0.047 0.000 2.353 691 H HA -0.252 4.304 4.556 -0.000 0.000 0.298 691 H C 2.557 177.897 175.328 0.021 0.000 1.103 691 H CA 1.832 57.900 56.048 0.033 0.000 1.293 691 H CB 0.225 30.013 29.762 0.044 0.000 1.372 691 H HN 0.172 nan 8.280 nan 0.000 0.501 692 R N 0.466 120.948 120.500 -0.029 0.000 2.075 692 R HA -0.082 4.257 4.340 -0.000 0.000 0.232 692 R C 2.564 178.843 176.300 -0.036 0.000 1.126 692 R CA 1.254 57.286 56.100 -0.113 0.000 0.963 692 R CB -0.078 30.174 30.300 -0.080 0.000 0.858 692 R HN 0.363 nan 8.270 nan 0.000 0.435 693 L N 0.490 121.717 121.223 0.008 0.000 2.131 693 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 693 L C 2.306 179.188 176.870 0.019 0.000 1.092 693 L CA 1.037 55.884 54.840 0.012 0.000 0.759 693 L CB -0.294 41.778 42.059 0.020 0.000 0.903 693 L HN 0.293 nan 8.230 nan 0.000 0.435 694 L N -0.987 120.262 121.223 0.043 0.000 2.095 694 L HA -0.157 4.183 4.340 -0.000 0.000 0.204 694 L C 2.582 179.482 176.870 0.050 0.000 1.080 694 L CA 0.681 55.553 54.840 0.052 0.000 0.759 694 L CB -0.271 41.837 42.059 0.081 0.000 0.914 694 L HN 0.206 nan 8.230 nan 0.000 0.439 695 Q N 0.022 119.853 119.800 0.051 0.000 2.224 695 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 695 Q C 1.417 177.412 176.000 -0.008 0.000 0.970 695 Q CA 1.074 56.890 55.803 0.020 0.000 0.865 695 Q CB 0.138 28.827 28.738 -0.080 0.000 0.922 695 Q HN 0.339 nan 8.270 nan 0.000 0.445 696 E N -0.254 119.937 120.200 -0.015 0.000 4.327 696 E HA 0.042 4.392 4.350 -0.000 0.000 0.579 696 E C 0.209 176.807 176.600 -0.004 0.000 0.402 696 E CA 0.817 57.208 56.400 -0.015 0.000 3.827 696 E CB -1.081 28.610 29.700 -0.015 0.000 2.359 696 E HN 0.293 nan 8.360 nan 0.000 0.316 697 G N 1.447 110.245 108.800 -0.003 0.000 2.298 697 G HA2 0.073 4.033 3.960 -0.000 0.000 0.284 697 G HA3 0.073 4.033 3.960 -0.000 0.000 0.284 697 G C 0.218 175.120 174.900 0.004 0.000 1.013 697 G CA 0.134 45.234 45.100 0.000 0.000 1.365 697 G HN 0.079 nan 8.290 nan 0.000 0.415 698 S N 2.899 118.602 115.700 0.005 0.000 2.617 698 S HA 0.236 4.706 4.470 -0.000 0.000 0.255 698 S C -0.526 174.077 174.600 0.005 0.000 1.318 698 S CA -0.670 57.534 58.200 0.007 0.000 0.978 698 S CB 0.436 63.641 63.200 0.008 0.000 0.961 698 S HN 0.567 nan 8.310 nan 0.000 0.582 699 P HA 0.190 nan 4.420 nan 0.000 0.239 699 P C -0.675 176.626 177.300 0.003 0.000 1.302 699 P CA -0.009 63.093 63.100 0.004 0.000 0.676 699 P CB -0.080 31.622 31.700 0.004 0.000 1.093 700 S N -1.464 114.237 115.700 0.002 0.000 2.859 700 S HA -0.059 4.411 4.470 -0.000 0.000 0.857 700 S C -0.922 173.679 174.600 0.001 0.000 0.890 700 S CA -0.275 57.926 58.200 0.002 0.000 1.462 700 S CB -1.496 61.705 63.200 0.002 0.000 1.049 700 S HN 0.366 nan 8.310 nan 0.000 0.232 701 D N 1.324 121.724 120.400 0.001 0.000 2.478 701 D HA 0.513 5.153 4.640 -0.000 0.000 0.269 701 D C 0.933 177.234 176.300 0.001 0.000 1.232 701 D CA -0.642 53.359 54.000 0.001 0.000 1.059 701 D CB 0.291 41.092 40.800 0.001 0.000 1.104 701 D HN 0.571 nan 8.370 nan 0.000 0.566 702 I N 1.442 122.012 120.570 0.001 0.000 2.845 702 I HA -0.119 4.051 4.170 -0.000 0.000 0.290 702 I C 0.353 176.470 176.117 0.000 0.000 1.202 702 I CA 0.640 61.940 61.300 0.000 0.000 1.406 702 I CB -1.276 36.724 38.000 0.000 0.000 1.383 702 I HN 0.413 nan 8.210 nan 0.000 0.549 703 T N 0.000 114.554 114.554 0.000 0.000 3.816 703 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 703 T CA 0.000 62.100 62.100 0.001 0.000 1.349 703 T CB 0.000 68.868 68.868 0.000 0.000 0.612 703 T HN 0.000 nan 8.240 nan 0.000 0.658