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 3dxd_1_B DATA FIRST_RESID 667 DATA SEQUENCE VEPEERHLSK MQQNGYENPT YKFFEQM 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 667 V HA 0.000 nan 4.120 nan 0.000 0.244 667 V C 0.000 176.100 176.094 0.011 0.000 1.182 667 V CA 0.000 62.305 62.300 0.008 0.000 1.235 667 V CB 0.000 31.827 31.823 0.007 0.000 1.184 668 E N 5.375 125.583 120.200 0.013 0.000 2.425 668 E HA 0.233 4.583 4.350 -0.000 0.000 0.258 668 E C -1.799 174.815 176.600 0.023 0.000 1.151 668 E CA -0.646 55.763 56.400 0.015 0.000 0.958 668 E CB 1.601 31.310 29.700 0.016 0.000 0.968 668 E HN 0.702 9.062 8.360 -0.000 0.000 0.451 669 P HA -0.160 4.260 4.420 -0.000 0.000 0.214 669 P C 1.077 178.411 177.300 0.057 0.000 1.162 669 P CA 1.458 64.575 63.100 0.028 0.000 0.879 669 P CB 0.050 31.754 31.700 0.007 0.000 0.786 670 E N 0.131 120.359 120.200 0.047 0.000 2.097 670 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 670 E C 1.696 178.383 176.600 0.144 0.000 1.000 670 E CA 1.387 57.844 56.400 0.094 0.000 0.804 670 E CB -0.347 29.384 29.700 0.051 0.000 0.740 670 E HN 0.089 8.449 8.360 -0.000 0.000 0.454 671 E N 0.395 120.638 120.200 0.073 0.000 2.072 671 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 671 E C 2.121 178.738 176.600 0.027 0.000 0.985 671 E CA 0.920 57.346 56.400 0.043 0.000 0.801 671 E CB -0.363 29.352 29.700 0.024 0.000 0.750 671 E HN 0.312 8.672 8.360 -0.000 0.000 0.452 672 R N 0.138 120.662 120.500 0.040 0.000 2.075 672 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 672 R C 2.514 178.829 176.300 0.026 0.000 1.126 672 R CA 1.656 57.773 56.100 0.027 0.000 0.963 672 R CB -0.317 30.003 30.300 0.032 0.000 0.858 672 R HN 0.304 8.574 8.270 -0.000 0.000 0.435 673 H N 0.265 119.330 119.070 -0.008 0.000 2.319 673 H HA -0.147 4.409 4.556 -0.000 0.000 0.297 673 H C 1.901 177.223 175.328 -0.009 0.000 1.097 673 H CA 2.198 58.238 56.048 -0.013 0.000 1.285 673 H CB -0.458 29.290 29.762 -0.024 0.000 1.368 673 H HN 0.206 8.486 8.280 -0.000 0.000 0.495 674 L N -0.105 120.836 121.223 -0.470 0.000 2.012 674 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 674 L C 2.621 179.337 176.870 -0.256 0.000 1.073 674 L CA 1.686 56.261 54.840 -0.442 0.000 0.748 674 L CB -0.430 41.557 42.059 -0.119 0.000 0.891 674 L HN 0.399 8.629 8.230 -0.000 0.000 0.431 675 S N -0.472 115.142 115.700 -0.142 0.000 2.368 675 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 675 S C 1.837 176.387 174.600 -0.084 0.000 1.029 675 S CA 1.242 59.392 58.200 -0.084 0.000 0.988 675 S CB -0.111 63.063 63.200 -0.044 0.000 0.838 675 S HN 0.352 8.662 8.310 -0.000 0.000 0.462 676 K N 0.810 121.154 120.400 -0.094 0.000 2.032 676 K HA -0.007 4.313 4.320 -0.000 0.000 0.209 676 K C 2.192 178.744 176.600 -0.080 0.000 1.048 676 K CA 1.188 57.438 56.287 -0.063 0.000 0.927 676 K CB -0.219 32.261 32.500 -0.034 0.000 0.712 676 K HN 0.168 8.418 8.250 -0.000 0.000 0.441 677 M N 1.296 120.785 119.600 -0.185 0.000 2.144 677 M HA -0.211 4.269 4.480 -0.000 0.000 0.260 677 M C 1.963 178.218 176.300 -0.075 0.000 1.067 677 M CA 1.759 56.970 55.300 -0.148 0.000 1.095 677 M CB -0.660 31.766 32.600 -0.289 0.000 1.365 677 M HN 0.211 8.501 8.290 -0.000 0.000 0.406 678 Q N -1.165 118.584 119.800 -0.085 0.000 2.096 678 Q HA -0.144 4.196 4.340 -0.000 0.000 0.197 678 Q C 2.041 178.025 176.000 -0.027 0.000 0.964 678 Q CA 1.123 56.898 55.803 -0.048 0.000 0.838 678 Q CB 0.020 28.729 28.738 -0.049 0.000 0.906 678 Q HN 0.613 8.883 8.270 -0.000 0.000 0.444 679 Q N -0.283 119.501 119.800 -0.026 0.000 2.204 679 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 679 Q C 0.855 176.853 176.000 -0.003 0.000 0.946 679 Q CA 1.012 56.807 55.803 -0.013 0.000 0.859 679 Q CB 0.353 29.084 28.738 -0.012 0.000 0.946 679 Q HN 0.348 8.618 8.270 -0.000 0.000 0.474 680 N N -1.089 117.613 118.700 0.003 0.000 2.317 680 N HA 0.158 4.898 4.740 -0.000 0.000 0.199 680 N C 0.353 175.883 175.510 0.032 0.000 1.145 680 N CA 0.350 53.411 53.050 0.018 0.000 0.882 680 N CB 1.275 39.779 38.487 0.028 0.000 1.113 680 N HN 0.203 8.583 8.380 -0.000 0.000 0.486 681 G N 1.057 109.878 108.800 0.036 0.000 2.591 681 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.278 681 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.278 681 G C -0.906 174.090 174.900 0.159 0.000 1.293 681 G CA 0.259 45.403 45.100 0.072 0.000 0.930 681 G HN 0.335 8.625 8.290 -0.000 0.000 0.562 682 Y N 1.021 121.324 120.300 0.005 0.000 2.361 682 Y HA 0.577 5.127 4.550 0.000 0.000 0.328 682 Y C -0.352 175.558 175.900 0.017 0.000 1.044 682 Y CA -0.732 57.378 58.100 0.017 0.000 1.085 682 Y CB 1.382 39.859 38.460 0.029 0.000 1.194 682 Y HN 0.629 8.909 8.280 -0.000 0.000 0.438 683 E N 4.270 124.195 120.200 -0.457 0.000 2.152 683 E HA 0.086 4.436 4.350 -0.000 0.000 0.285 683 E C -0.730 175.483 176.600 -0.645 0.000 1.043 683 E CA -0.645 55.521 56.400 -0.391 0.000 0.839 683 E CB 0.529 30.106 29.700 -0.205 0.000 1.069 683 E HN 0.451 8.811 8.360 -0.000 0.000 0.399 684 N N 5.162 123.666 118.700 -0.326 0.000 2.434 684 N HA -0.012 4.728 4.740 -0.000 0.000 0.268 684 N C -1.632 173.864 175.510 -0.022 0.000 1.256 684 N CA -1.656 51.315 53.050 -0.132 0.000 0.914 684 N CB 0.768 39.305 38.487 0.084 0.000 1.088 684 N HN 0.265 8.645 8.380 -0.000 0.000 0.478 685 P HA -0.037 4.383 4.420 -0.000 0.000 0.225 685 P C 0.826 178.195 177.300 0.115 0.000 1.156 685 P CA 0.878 63.998 63.100 0.033 0.000 0.787 685 P CB 0.189 31.894 31.700 0.009 0.000 0.802 686 T N -0.621 114.023 114.554 0.150 0.000 2.720 686 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 686 T C 1.664 176.582 174.700 0.363 0.000 1.037 686 T CA 1.321 63.556 62.100 0.224 0.000 1.144 686 T CB -1.171 67.851 68.868 0.256 0.000 0.864 686 T HN 0.067 8.307 8.240 -0.000 0.000 0.444 687 Y N 2.225 122.643 120.300 0.196 0.000 2.128 687 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 687 Y C 2.227 178.220 175.900 0.154 0.000 1.154 687 Y CA 1.381 59.589 58.100 0.180 0.000 1.149 687 Y CB -0.196 38.320 38.460 0.094 0.000 0.976 687 Y HN 0.068 8.348 8.280 -0.000 0.000 0.505 688 K N -0.947 119.501 120.400 0.079 0.000 2.148 688 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 688 K C 1.999 178.576 176.600 -0.037 0.000 1.050 688 K CA 1.297 57.561 56.287 -0.038 0.000 0.942 688 K CB -0.532 31.998 32.500 0.051 0.000 0.724 688 K HN 0.338 8.588 8.250 -0.000 0.000 0.446 689 F N 1.167 121.033 119.950 -0.140 0.000 2.069 689 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 689 F C 1.651 177.269 175.800 -0.303 0.000 1.113 689 F CA 1.560 59.407 58.000 -0.255 0.000 1.214 689 F CB -0.305 38.474 39.000 -0.369 0.000 0.978 689 F HN -0.131 8.169 8.300 -0.000 0.000 0.474 690 F N 0.463 120.293 119.950 -0.201 0.000 2.456 690 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 690 F C 2.325 177.945 175.800 -0.300 0.000 1.104 690 F CA 1.116 58.936 58.000 -0.299 0.000 1.435 690 F CB -0.831 38.102 39.000 -0.112 0.000 1.078 690 F HN 0.039 8.339 8.300 -0.000 0.000 0.546 691 E N 0.713 120.795 120.200 -0.197 0.000 2.106 691 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 691 E C 1.370 177.863 176.600 -0.178 0.000 0.984 691 E CA 1.144 57.382 56.400 -0.270 0.000 0.806 691 E CB -0.235 29.197 29.700 -0.446 0.000 0.750 691 E HN 0.396 8.756 8.360 -0.000 0.000 0.458 692 Q N -0.443 119.249 119.800 -0.180 0.000 2.291 692 Q HA 0.203 4.543 4.340 -0.000 0.000 0.211 692 Q C -0.142 175.757 176.000 -0.169 0.000 0.925 692 Q CA 0.042 55.756 55.803 -0.148 0.000 0.949 692 Q CB 0.249 28.911 28.738 -0.126 0.000 1.015 692 Q HN 0.259 8.529 8.270 -0.000 0.000 0.477 693 M N 0.000 119.497 119.600 -0.172 0.000 2.572 693 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 693 M CA 0.000 55.210 55.300 -0.151 0.000 0.988 693 M CB 0.000 32.473 32.600 -0.212 0.000 1.302 693 M HN 0.000 8.290 8.290 -0.000 0.000 0.411