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 2i32_1_F DATA FIRST_RESID 449 DATA SEQUENCE QVETRTADGR RRITPL 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 449 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 449 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 449 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 449 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 450 V N 3.955 123.869 119.914 -0.000 0.000 2.588 450 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 450 V C -0.887 175.207 176.094 -0.000 0.000 1.042 450 V CA -0.409 61.891 62.300 -0.000 0.000 0.877 450 V CB 1.998 33.821 31.823 -0.000 0.000 0.996 450 V HN 0.769 8.959 8.190 -0.000 0.000 0.425 451 E N 2.744 122.944 120.200 -0.000 0.000 2.277 451 E HA 0.827 5.177 4.350 -0.000 0.000 0.266 451 E C -0.852 175.748 176.600 -0.000 0.000 0.901 451 E CA -0.849 55.551 56.400 -0.000 0.000 0.782 451 E CB 2.669 32.369 29.700 -0.000 0.000 1.228 451 E HN 0.683 9.043 8.360 -0.000 0.000 0.424 452 T N -0.744 113.810 114.554 -0.000 0.000 2.812 452 T HA 0.546 4.896 4.350 -0.000 0.000 0.294 452 T C -0.497 174.203 174.700 -0.000 0.000 1.159 452 T CA -1.223 60.877 62.100 -0.000 0.000 1.008 452 T CB 1.656 70.523 68.868 -0.000 0.000 1.289 452 T HN 0.255 8.495 8.240 -0.000 0.000 0.514 453 R N 1.438 121.938 120.500 -0.000 0.000 2.460 453 R HA 0.614 4.954 4.340 -0.000 0.000 0.303 453 R C 0.528 176.828 176.300 -0.000 0.000 0.968 453 R CA -0.498 55.602 56.100 -0.000 0.000 0.889 453 R CB 1.775 32.075 30.300 -0.000 0.000 1.123 453 R HN 1.051 9.321 8.270 -0.000 0.000 0.455 454 T N -1.698 112.856 114.554 -0.000 0.000 2.814 454 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 454 T C 1.473 176.173 174.700 -0.000 0.000 0.998 454 T CA -0.109 61.991 62.100 -0.000 0.000 0.935 454 T CB 0.936 69.804 68.868 -0.000 0.000 1.167 454 T HN 0.502 8.742 8.240 -0.000 0.000 0.545 455 A N 0.543 123.363 122.820 -0.000 0.000 2.019 455 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 455 A C 1.674 179.258 177.584 -0.000 0.000 1.164 455 A CA 1.719 53.756 52.037 -0.000 0.000 0.644 455 A CB -1.201 17.799 19.000 -0.000 0.000 0.805 455 A HN 0.979 9.129 8.150 -0.000 0.000 0.449 456 D N -3.103 117.297 120.400 -0.000 0.000 2.328 456 D HA 0.350 4.990 4.640 -0.000 0.000 0.221 456 D C 1.122 177.422 176.300 -0.000 0.000 1.072 456 D CA 0.836 54.836 54.000 -0.000 0.000 0.850 456 D CB -0.143 40.657 40.800 -0.000 0.000 0.922 456 D HN 0.580 8.950 8.370 -0.000 0.000 0.516 457 G N 0.103 108.903 108.800 -0.000 0.000 2.253 457 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 457 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 457 G C 0.463 175.363 174.900 -0.000 0.000 0.998 457 G CA -0.103 44.997 45.100 -0.000 0.000 0.621 457 G HN 0.398 8.688 8.290 -0.000 0.000 0.524 458 R N 0.524 121.024 120.500 -0.000 0.000 2.679 458 R HA 0.466 4.806 4.340 -0.000 0.000 0.269 458 R C 0.578 176.878 176.300 -0.000 0.000 1.076 458 R CA -0.321 55.779 56.100 -0.000 0.000 1.160 458 R CB 0.477 30.777 30.300 -0.000 0.000 1.054 458 R HN 0.322 8.592 8.270 -0.000 0.000 0.507 459 R N 1.134 121.634 120.500 -0.000 0.000 2.441 459 R HA 0.191 4.531 4.340 -0.000 0.000 0.284 459 R C 0.244 176.544 176.300 -0.000 0.000 1.070 459 R CA -0.212 55.888 56.100 -0.000 0.000 1.047 459 R CB 0.712 31.012 30.300 -0.000 0.000 1.016 459 R HN 0.398 8.668 8.270 -0.000 0.000 0.477 460 R N 3.050 123.550 120.500 -0.000 0.000 2.371 460 R HA 0.279 4.619 4.340 -0.000 0.000 0.312 460 R C -1.197 175.103 176.300 -0.000 0.000 0.980 460 R CA -0.565 55.535 56.100 -0.000 0.000 0.867 460 R CB 0.587 30.887 30.300 -0.000 0.000 1.163 460 R HN 0.461 8.731 8.270 -0.000 0.000 0.492 461 I N 3.052 123.622 120.570 -0.000 0.000 2.342 461 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 461 I C 0.074 176.191 176.117 -0.000 0.000 1.010 461 I CA 0.077 61.377 61.300 -0.000 0.000 1.308 461 I CB 2.135 40.135 38.000 -0.000 0.000 1.400 461 I HN 0.484 8.694 8.210 -0.000 0.000 0.488 462 T N 7.974 122.528 114.554 -0.000 0.000 2.801 462 T HA 0.333 4.683 4.350 -0.000 0.000 0.306 462 T C -2.434 172.266 174.700 -0.000 0.000 1.020 462 T CA -1.176 60.924 62.100 -0.000 0.000 0.948 462 T CB 0.743 69.611 68.868 -0.000 0.000 0.962 462 T HN 0.355 8.595 8.240 -0.000 0.000 0.465 463 P HA 0.240 4.660 4.420 -0.000 0.000 0.279 463 P C -0.142 177.158 177.300 -0.000 0.000 1.318 463 P CA -0.298 62.802 63.100 -0.000 0.000 0.819 463 P CB 0.569 32.269 31.700 -0.000 0.000 0.927 464 L N 0.000 121.223 121.223 -0.000 0.000 2.949 464 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 464 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 464 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 464 L HN 0.000 8.230 8.230 -0.000 0.000 0.502