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 2y0n_1_F DATA FIRST_RESID 553 DATA SEQUENCE VTSFFPXXXX XESLLITPFL PVVAFGRPLP KLAPQNFELP W 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 553 V HA 0.000 nan 4.120 nan 0.000 0.244 553 V C 0.000 176.031 176.094 -0.104 0.000 1.182 553 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 553 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 554 T N 0.331 114.816 114.554 -0.116 0.000 2.969 554 T HA 0.391 4.743 4.350 0.003 0.000 0.250 554 T C 0.610 175.180 174.700 -0.216 0.000 1.021 554 T CA 0.694 62.710 62.100 -0.140 0.000 1.003 554 T CB 0.319 69.140 68.868 -0.078 0.000 1.040 554 T HN 1.273 nan 8.240 nan 0.000 0.492 555 S N -0.547 115.026 115.700 -0.211 0.000 2.540 555 S HA 0.587 5.059 4.470 0.003 0.000 0.275 555 S C -0.516 173.975 174.600 -0.182 0.000 1.123 555 S CA -0.789 57.293 58.200 -0.197 0.000 0.907 555 S CB 0.856 64.057 63.200 0.001 0.000 1.081 555 S HN 0.071 nan 8.310 nan 0.000 0.476 556 F N 2.222 122.212 119.950 0.068 0.000 2.456 556 F HA 0.381 4.909 4.527 0.001 0.000 0.298 556 F C 0.602 176.297 175.800 -0.175 0.000 1.104 556 F CA -0.189 57.758 58.000 -0.088 0.000 1.435 556 F CB -0.178 38.702 39.000 -0.200 0.000 1.078 556 F HN 0.417 nan 8.300 nan 0.000 0.546 557 F N 0.822 120.860 119.950 0.147 0.000 2.377 557 F HA 0.429 4.958 4.527 0.003 0.000 0.328 557 F C -1.356 174.474 175.800 0.050 0.000 1.094 557 F CA -2.454 55.600 58.000 0.090 0.000 1.093 557 F CB -0.282 38.760 39.000 0.070 0.000 1.214 557 F HN -0.261 nan 8.300 nan 0.000 0.518 565 S N 1.252 116.973 115.700 0.036 0.000 2.419 565 S HA -0.087 4.385 4.470 0.003 0.000 0.233 565 S C 1.834 176.456 174.600 0.037 0.000 1.016 565 S CA 0.641 58.862 58.200 0.035 0.000 0.974 565 S CB -0.169 63.053 63.200 0.037 0.000 0.786 565 S HN 0.205 nan 8.310 nan 0.000 0.492 566 L N 0.677 121.927 121.223 0.044 0.000 2.275 566 L HA 0.302 4.644 4.340 0.003 0.000 0.215 566 L C 0.723 177.613 176.870 0.034 0.000 1.119 566 L CA 0.536 55.403 54.840 0.045 0.000 0.790 566 L CB -1.748 40.352 42.059 0.069 0.000 0.919 566 L HN 0.334 nan 8.230 nan 0.000 0.443 567 L N -0.555 120.683 121.223 0.025 0.000 2.485 567 L HA 0.004 4.346 4.340 0.003 0.000 0.275 567 L C 0.237 177.105 176.870 -0.003 0.000 1.207 567 L CA 0.853 55.699 54.840 0.009 0.000 0.855 567 L CB 0.170 42.230 42.059 0.001 0.000 1.114 567 L HN -0.075 nan 8.230 nan 0.000 0.485 568 I N 1.907 122.467 120.570 -0.018 0.000 2.362 568 I HA 0.201 4.373 4.170 0.003 0.000 0.289 568 I C -0.158 175.896 176.117 -0.106 0.000 0.994 568 I CA -0.185 61.095 61.300 -0.032 0.000 1.158 568 I CB 1.392 39.389 38.000 -0.006 0.000 1.315 568 I HN 0.543 nan 8.210 nan 0.000 0.451 569 T N 7.917 122.348 114.554 -0.204 0.000 2.729 569 T HA 0.272 4.624 4.350 0.003 0.000 0.296 569 T C -2.290 172.046 174.700 -0.607 0.000 0.928 569 T CA -1.083 60.763 62.100 -0.423 0.000 1.045 569 T CB 0.304 68.805 68.868 -0.612 0.000 0.902 569 T HN 0.319 nan 8.240 nan 0.000 0.500 570 P HA 0.259 nan 4.420 nan 0.000 0.271 570 P C -0.845 176.217 177.300 -0.398 0.000 1.220 570 P CA -0.225 62.711 63.100 -0.273 0.000 0.768 570 P CB 0.343 31.966 31.700 -0.129 0.000 0.848 571 F N 1.565 121.517 119.950 0.003 0.000 2.509 571 F HA 0.381 4.909 4.527 0.003 0.000 0.334 571 F C 0.629 176.430 175.800 0.002 0.000 1.060 571 F CA -1.225 56.776 58.000 0.002 0.000 0.997 571 F CB 0.668 39.669 39.000 0.001 0.000 1.271 571 F HN 0.090 nan 8.300 nan 0.000 0.488 572 L N 4.958 126.318 121.223 0.228 0.000 2.278 572 L HA 0.456 4.798 4.340 0.003 0.000 0.287 572 L C -2.094 174.830 176.870 0.090 0.000 1.072 572 L CA -1.584 53.325 54.840 0.115 0.000 0.819 572 L CB -0.329 41.782 42.059 0.086 0.000 1.176 572 L HN 0.334 nan 8.230 nan 0.000 0.435 573 P HA 0.194 nan 4.420 nan 0.000 0.277 573 P C -0.980 176.334 177.300 0.024 0.000 1.240 573 P CA -0.431 62.696 63.100 0.045 0.000 0.798 573 P CB 1.238 32.963 31.700 0.042 0.000 0.979 574 V N 2.612 122.534 119.914 0.012 0.000 2.488 574 V HA 0.123 4.245 4.120 0.003 0.000 0.277 574 V C 0.352 176.442 176.094 -0.007 0.000 1.046 574 V CA -0.226 62.072 62.300 -0.004 0.000 0.986 574 V CB 1.253 33.070 31.823 -0.010 0.000 0.989 574 V HN 0.277 nan 8.190 nan 0.000 0.475 575 V N 4.781 124.681 119.914 -0.022 0.000 2.448 575 V HA 0.823 4.945 4.120 0.003 0.000 0.295 575 V C 0.219 176.262 176.094 -0.085 0.000 1.025 575 V CA -0.524 61.760 62.300 -0.027 0.000 0.859 575 V CB 1.610 33.425 31.823 -0.013 0.000 0.988 575 V HN 0.950 nan 8.190 nan 0.000 0.431 576 A N 3.403 126.165 122.820 -0.096 0.000 2.355 576 A HA 0.856 5.178 4.320 0.003 0.000 0.317 576 A C -0.238 177.237 177.584 -0.182 0.000 1.094 576 A CA -0.607 51.239 52.037 -0.318 0.000 0.764 576 A CB 0.340 19.118 19.000 -0.370 0.000 1.230 576 A HN 1.138 nan 8.150 nan 0.000 0.448 577 F N 0.845 120.801 119.950 0.010 0.000 3.079 577 F HA -0.237 4.292 4.527 0.003 0.000 0.274 577 F C 1.594 177.400 175.800 0.010 0.000 0.940 577 F CA 1.417 59.423 58.000 0.010 0.000 0.932 577 F CB -1.686 37.320 39.000 0.011 0.000 0.891 577 F HN 1.899 nan 8.300 nan 0.000 0.722 578 G N -1.013 107.844 108.800 0.094 0.000 2.148 578 G HA2 -0.320 3.642 3.960 0.003 0.000 0.254 578 G HA3 -0.320 3.642 3.960 0.003 0.000 0.254 578 G C 0.335 175.279 174.900 0.075 0.000 0.981 578 G CA 0.208 45.352 45.100 0.073 0.000 0.670 578 G HN 0.554 nan 8.290 nan 0.000 0.528 579 R N -0.370 120.186 120.500 0.094 0.000 2.795 579 R HA 0.484 4.826 4.340 0.003 0.000 0.275 579 R C -2.874 173.464 176.300 0.064 0.000 0.981 579 R CA -2.025 54.122 56.100 0.079 0.000 0.917 579 R CB 1.551 31.908 30.300 0.096 0.000 1.202 579 R HN -0.023 nan 8.270 nan 0.000 0.469 580 P HA 0.094 nan 4.420 nan 0.000 0.268 580 P C -0.193 177.136 177.300 0.049 0.000 1.205 580 P CA 0.008 63.133 63.100 0.042 0.000 0.771 580 P CB 0.504 32.228 31.700 0.040 0.000 0.858 581 L N 5.331 126.577 121.223 0.037 0.000 2.410 581 L HA 0.237 4.579 4.340 0.003 0.000 0.273 581 L C -1.222 175.670 176.870 0.036 0.000 1.152 581 L CA -1.315 53.551 54.840 0.042 0.000 0.855 581 L CB 0.185 42.260 42.059 0.026 0.000 1.129 581 L HN 0.354 nan 8.230 nan 0.000 0.463 582 P HA 0.205 nan 4.420 nan 0.000 0.281 582 P C -1.205 176.110 177.300 0.025 0.000 1.281 582 P CA -0.923 62.197 63.100 0.032 0.000 0.811 582 P CB 0.943 32.665 31.700 0.036 0.000 1.154 583 K N 0.643 121.055 120.400 0.019 0.000 2.368 583 K HA 0.317 4.639 4.320 0.003 0.000 0.282 583 K C -0.903 175.707 176.600 0.017 0.000 1.035 583 K CA -0.095 56.200 56.287 0.013 0.000 0.973 583 K CB -0.283 32.222 32.500 0.009 0.000 0.957 583 K HN 0.353 nan 8.250 nan 0.000 0.474 584 L N 3.840 125.073 121.223 0.016 0.000 2.409 584 L HA 0.479 4.821 4.340 0.003 0.000 0.272 584 L C -0.504 176.374 176.870 0.013 0.000 0.980 584 L CA -1.125 53.726 54.840 0.018 0.000 0.826 584 L CB 2.019 44.094 42.059 0.027 0.000 1.268 584 L HN 0.754 nan 8.230 nan 0.000 0.407 585 A N 4.240 127.067 122.820 0.011 0.000 2.366 585 A HA 0.679 5.001 4.320 0.003 0.000 0.272 585 A C -2.075 175.516 177.584 0.012 0.000 1.135 585 A CA -1.157 50.885 52.037 0.008 0.000 0.804 585 A CB -0.439 18.564 19.000 0.004 0.000 1.064 585 A HN 0.501 nan 8.150 nan 0.000 0.499 586 P HA 0.006 nan 4.420 nan 0.000 0.266 586 P C -0.457 176.853 177.300 0.015 0.000 1.162 586 P CA 0.635 63.743 63.100 0.014 0.000 0.758 586 P CB 0.220 31.925 31.700 0.008 0.000 0.774 587 Q N 1.643 121.457 119.800 0.024 0.000 2.468 587 Q HA 0.176 4.518 4.340 0.003 0.000 0.263 587 Q C -1.361 174.662 176.000 0.039 0.000 0.979 587 Q CA -0.712 55.104 55.803 0.022 0.000 0.932 587 Q CB 1.145 29.893 28.738 0.016 0.000 1.462 587 Q HN 0.280 nan 8.270 nan 0.000 0.403 588 N N 2.815 121.531 118.700 0.026 0.000 2.475 588 N HA 0.127 4.869 4.740 0.003 0.000 0.267 588 N C -0.698 174.846 175.510 0.057 0.000 1.169 588 N CA 0.176 53.252 53.050 0.045 0.000 0.947 588 N CB 0.218 38.717 38.487 0.019 0.000 1.061 588 N HN 0.448 nan 8.380 nan 0.000 0.466 589 F N 2.009 121.936 119.950 -0.037 0.000 2.608 589 F HA -0.005 4.524 4.527 0.003 0.000 0.380 589 F C 0.477 176.234 175.800 -0.072 0.000 1.083 589 F CA 0.465 58.435 58.000 -0.049 0.000 1.266 589 F CB 0.378 39.350 39.000 -0.046 0.000 1.076 589 F HN 0.434 nan 8.300 nan 0.000 0.574 590 E N 4.732 124.428 120.200 -0.839 0.000 2.356 590 E HA 0.379 4.731 4.350 0.003 0.000 0.275 590 E C -1.443 174.622 176.600 -0.893 0.000 0.904 590 E CA -0.945 55.056 56.400 -0.665 0.000 0.757 590 E CB 1.909 31.401 29.700 -0.347 0.000 1.232 590 E HN 0.503 nan 8.360 nan 0.000 0.442 591 L N 3.740 124.527 121.223 -0.727 0.000 2.319 591 L HA 0.266 4.608 4.340 0.003 0.000 0.280 591 L C -1.643 174.843 176.870 -0.639 0.000 1.099 591 L CA -1.321 53.006 54.840 -0.856 0.000 0.828 591 L CB 0.523 41.935 42.059 -1.077 0.000 1.150 591 L HN 0.454 nan 8.230 nan 0.000 0.442 592 P HA -0.087 nan 4.420 nan 0.000 0.240 592 P C -1.052 176.362 177.300 0.190 0.000 1.186 592 P CA 0.624 63.710 63.100 -0.023 0.000 0.755 592 P CB -0.185 31.620 31.700 0.175 0.000 0.870 593 W N 0.000 121.267 121.300 -0.054 0.000 0.000 593 W HA 0.000 4.662 4.660 0.003 0.000 0.000 593 W CA 0.000 57.324 57.345 -0.036 0.000 0.000 593 W CB 0.000 29.446 29.460 -0.023 0.000 0.000 593 W HN 0.000 nan 8.180 nan 0.000 0.000