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 2wx1_1_C DATA FIRST_RESID 664 DATA SEQUENCE EGAQWNcTAC TFLNHPALIR cEQCEMPRHF 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 664 E HA 0.000 nan 4.350 nan 0.000 0.291 664 E C 0.000 176.612 176.600 0.020 0.000 1.382 664 E CA 0.000 56.416 56.400 0.026 0.000 0.976 664 E CB 0.000 29.721 29.700 0.034 0.000 0.812 665 G N 0.371 109.179 108.800 0.014 0.000 2.793 665 G HA2 0.735 4.691 3.960 -0.006 0.000 0.248 665 G HA3 0.735 4.691 3.960 -0.006 0.000 0.248 665 G C -1.606 173.298 174.900 0.007 0.000 1.198 665 G CA -0.043 45.070 45.100 0.021 0.000 0.865 665 G HN 0.673 nan 8.290 nan 0.000 0.534 666 A N -0.890 121.950 122.820 0.033 0.000 2.572 666 A HA 0.718 5.035 4.320 -0.006 0.000 0.295 666 A C -0.563 177.057 177.584 0.061 0.000 1.072 666 A CA -0.505 51.542 52.037 0.017 0.000 0.691 666 A CB 1.171 20.185 19.000 0.024 0.000 1.291 666 A HN 0.556 nan 8.150 nan 0.000 0.404 667 Q N 2.197 121.986 119.800 -0.018 0.000 2.262 667 Q HA 0.063 4.400 4.340 -0.006 0.000 0.298 667 Q C -0.639 175.377 176.000 0.027 0.000 1.083 667 Q CA 0.892 56.659 55.803 -0.061 0.000 0.962 667 Q CB 0.332 28.993 28.738 -0.128 0.000 1.104 667 Q HN 0.664 nan 8.270 nan 0.000 0.376 668 W N 2.881 124.154 121.300 -0.045 0.000 2.570 668 W HA 0.438 5.098 4.660 0.000 0.000 0.337 668 W C -0.718 175.789 176.519 -0.019 0.000 1.067 668 W CA -1.077 56.249 57.345 -0.031 0.000 1.229 668 W CB 0.539 29.979 29.460 -0.034 0.000 1.355 668 W HN 0.422 nan 8.180 nan 0.000 0.555 669 N N 2.051 120.848 118.700 0.161 0.000 2.408 669 N HA 0.107 4.843 4.740 -0.006 0.000 0.257 669 N C -0.414 175.227 175.510 0.218 0.000 1.064 669 N CA -0.222 52.857 53.050 0.048 0.000 0.952 669 N CB 1.643 40.156 38.487 0.043 0.000 1.093 669 N HN 0.377 nan 8.380 nan 0.000 0.490 670 c N 3.249 121.902 118.600 0.088 0.000 2.616 670 c HA -0.034 4.532 4.570 -0.006 0.000 0.402 670 c C 2.089 176.294 174.090 0.193 0.000 1.436 670 c CA 0.036 56.516 56.329 0.251 0.000 1.521 670 c CB -1.476 41.113 42.510 0.132 0.000 2.413 670 c HN 0.704 nan 8.230 nan 0.000 0.617 671 T N 4.366 119.045 114.554 0.208 0.000 2.822 671 T HA -0.181 4.165 4.350 -0.006 0.000 0.270 671 T C 1.893 176.615 174.700 0.037 0.000 1.064 671 T CA 1.819 63.983 62.100 0.108 0.000 1.131 671 T CB -0.061 68.852 68.868 0.075 0.000 0.858 671 T HN 0.929 nan 8.240 nan 0.000 0.483 672 A N 0.845 123.684 122.820 0.031 0.000 1.854 672 A HA -0.038 4.279 4.320 -0.006 0.000 0.214 672 A C 2.365 179.960 177.584 0.018 0.000 1.192 672 A CA 1.420 53.457 52.037 -0.001 0.000 0.611 672 A CB -0.632 18.364 19.000 -0.007 0.000 0.832 672 A HN 0.774 nan 8.150 nan 0.000 0.442 673 C N -2.783 116.544 119.300 0.045 0.000 3.226 673 C HA 0.507 4.963 4.460 -0.006 0.000 0.258 673 C C 1.260 176.298 174.990 0.079 0.000 1.688 673 C CA 0.764 59.812 59.018 0.051 0.000 1.774 673 C CB -0.674 27.091 27.740 0.041 0.000 3.167 673 C HN 1.410 nan 8.230 nan 0.000 0.509 674 T N -2.681 111.918 114.554 0.076 0.000 8.089 674 T HA -0.323 4.023 4.350 -0.006 0.000 0.315 674 T C -0.165 174.558 174.700 0.039 0.000 2.025 674 T CA 1.226 63.360 62.100 0.056 0.000 3.021 674 T CB -2.914 65.973 68.868 0.032 0.000 2.356 674 T HN 1.416 nan 8.240 nan 0.000 1.220 675 F N 1.850 121.753 119.950 -0.078 0.000 2.602 675 F HA 0.483 4.998 4.527 -0.019 0.000 0.385 675 F C 0.596 176.269 175.800 -0.212 0.000 1.063 675 F CA -1.074 56.852 58.000 -0.125 0.000 1.233 675 F CB 0.454 39.377 39.000 -0.128 0.000 1.067 675 F HN 0.334 nan 8.300 nan 0.000 0.564 676 L N 8.501 129.233 121.223 -0.818 0.000 2.385 676 L HA 0.203 4.539 4.340 -0.006 0.000 0.285 676 L C -0.167 176.272 176.870 -0.718 0.000 1.125 676 L CA 0.096 54.552 54.840 -0.641 0.000 0.890 676 L CB -0.892 40.874 42.059 -0.488 0.000 1.251 676 L HN 0.583 nan 8.230 nan 0.000 0.445 677 N N 2.348 120.635 118.700 -0.688 0.000 2.418 677 N HA 0.174 4.910 4.740 -0.006 0.000 0.283 677 N C -0.578 174.666 175.510 -0.444 0.000 1.267 677 N CA -0.555 52.153 53.050 -0.570 0.000 0.975 677 N CB 0.398 38.264 38.487 -1.035 0.000 1.167 677 N HN 0.569 nan 8.380 nan 0.000 0.581 678 H N 0.591 119.524 119.070 -0.230 0.000 2.467 678 H HA 0.190 4.749 4.556 0.006 0.000 0.331 678 H C -1.764 173.699 175.328 0.226 0.000 1.120 678 H CA -1.717 54.322 56.048 -0.014 0.000 1.270 678 H CB 1.885 31.671 29.762 0.039 0.000 1.466 678 H HN 0.223 nan 8.280 nan 0.000 0.504 679 P HA -0.129 nan 4.420 nan 0.000 0.216 679 P C 0.990 178.445 177.300 0.258 0.000 1.150 679 P CA 1.932 65.117 63.100 0.141 0.000 0.843 679 P CB 0.019 31.656 31.700 -0.105 0.000 0.787 680 A N -1.434 121.620 122.820 0.389 0.000 2.172 680 A HA -0.043 4.273 4.320 -0.006 0.000 0.216 680 A C 1.067 178.838 177.584 0.313 0.000 1.154 680 A CA 0.800 53.060 52.037 0.372 0.000 0.701 680 A CB -1.086 18.163 19.000 0.413 0.000 0.789 680 A HN 0.146 nan 8.150 nan 0.000 0.465 681 L N -0.375 121.092 121.223 0.407 0.000 2.360 681 L HA 0.397 4.733 4.340 -0.006 0.000 0.271 681 L C 1.215 178.311 176.870 0.377 0.000 1.057 681 L CA -0.421 54.635 54.840 0.360 0.000 0.803 681 L CB 1.526 43.809 42.059 0.373 0.000 1.207 681 L HN 0.465 nan 8.230 nan 0.000 0.445 682 I N -2.156 118.562 120.570 0.247 0.000 4.187 682 I HA 0.301 4.467 4.170 -0.006 0.000 0.326 682 I C 0.763 176.963 176.117 0.138 0.000 1.302 682 I CA -0.063 61.303 61.300 0.110 0.000 1.196 682 I CB 0.203 38.242 38.000 0.065 0.000 1.095 682 I HN 0.551 nan 8.210 nan 0.000 0.411 683 R N 0.644 121.308 120.500 0.274 0.000 2.740 683 R HA 0.574 4.911 4.340 -0.006 0.000 0.282 683 R C -0.703 175.828 176.300 0.385 0.000 0.969 683 R CA -0.403 55.861 56.100 0.274 0.000 0.918 683 R CB 0.273 30.660 30.300 0.145 0.000 1.175 683 R HN 0.361 nan 8.270 nan 0.000 0.464 684 c N 1.446 120.261 118.600 0.359 0.000 2.596 684 c HA 0.033 4.599 4.570 -0.006 0.000 0.414 684 c C 1.968 176.069 174.090 0.018 0.000 1.396 684 c CA 0.679 57.117 56.329 0.182 0.000 1.698 684 c CB -0.450 42.135 42.510 0.124 0.000 2.572 684 c HN 1.046 nan 8.230 nan 0.000 0.604 685 E N 1.582 121.728 120.200 -0.090 0.000 2.347 685 E HA -0.128 4.218 4.350 -0.006 0.000 0.196 685 E C 1.499 177.922 176.600 -0.295 0.000 1.008 685 E CA 1.059 57.361 56.400 -0.163 0.000 0.852 685 E CB 0.206 29.814 29.700 -0.154 0.000 0.783 685 E HN 0.760 nan 8.360 nan 0.000 0.505 686 Q N -1.057 118.509 119.800 -0.389 0.000 2.390 686 Q HA 0.021 4.357 4.340 -0.006 0.000 0.216 686 Q C 2.074 177.966 176.000 -0.180 0.000 0.916 686 Q CA 1.151 56.733 55.803 -0.369 0.000 0.911 686 Q CB 0.922 29.350 28.738 -0.516 0.000 1.035 686 Q HN 0.501 nan 8.270 nan 0.000 0.541 687 C N -2.423 116.808 119.300 -0.116 0.000 3.642 687 C HA 0.654 5.110 4.460 -0.006 0.000 0.305 687 C C 1.096 176.072 174.990 -0.024 0.000 1.492 687 C CA 0.558 59.541 59.018 -0.059 0.000 1.809 687 C CB 0.257 27.971 27.740 -0.043 0.000 2.639 687 C HN 0.518 nan 8.230 nan 0.000 0.672 688 E N 0.037 120.232 120.200 -0.008 0.000 3.496 688 E HA -0.233 4.113 4.350 -0.006 0.000 0.300 688 E C 0.098 176.728 176.600 0.050 0.000 0.877 688 E CA 1.676 58.092 56.400 0.027 0.000 1.050 688 E CB -2.536 27.169 29.700 0.009 0.000 1.532 688 E HN 0.749 nan 8.360 nan 0.000 0.447 689 M N 0.280 119.913 119.600 0.054 0.000 2.217 689 M HA 0.334 4.810 4.480 -0.006 0.000 0.352 689 M C -2.148 174.216 176.300 0.105 0.000 1.376 689 M CA -2.444 52.887 55.300 0.051 0.000 1.107 689 M CB 0.178 32.789 32.600 0.018 0.000 1.723 689 M HN 0.042 nan 8.290 nan 0.000 0.461 690 P HA 0.010 nan 4.420 nan 0.000 0.269 690 P C 0.623 177.925 177.300 0.002 0.000 1.211 690 P CA 0.098 63.231 63.100 0.055 0.000 0.781 690 P CB 0.657 32.391 31.700 0.056 0.000 0.877 691 R N 1.304 121.676 120.500 -0.212 0.000 2.066 691 R HA -0.020 4.317 4.340 -0.006 0.000 0.224 691 R C 0.446 176.467 176.300 -0.465 0.000 1.122 691 R CA 0.972 56.655 56.100 -0.696 0.000 0.974 691 R CB 0.042 29.506 30.300 -1.393 0.000 0.871 691 R HN 0.594 nan 8.270 nan 0.000 0.435 692 H N -0.508 118.511 119.070 -0.085 0.000 2.472 692 H HA 0.267 4.820 4.556 -0.006 0.000 0.338 692 H C -0.756 174.664 175.328 0.153 0.000 1.133 692 H CA -0.307 55.739 56.048 -0.003 0.000 1.216 692 H CB 1.394 31.089 29.762 -0.112 0.000 1.497 692 H HN 0.099 nan 8.280 nan 0.000 0.500 693 F N 0.000 119.986 119.950 0.060 0.000 2.286 693 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 693 F CA 0.000 58.019 58.000 0.031 0.000 1.383 693 F CB 0.000 39.010 39.000 0.016 0.000 1.145 693 F HN 0.000 nan 8.300 nan 0.000 0.574