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 1oxg_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVNGEEAVPG SWPW 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.120 176.117 0.005 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 nan 38.000 nan 0.000 1.214 2 V N -0.348 119.569 119.914 0.005 0.000 5.274 2 V HA 0.870 4.991 4.120 0.001 0.000 0.236 2 V C -0.427 175.669 176.094 0.004 0.000 1.064 2 V CA 1.413 63.715 62.300 0.004 0.000 1.401 2 V CB -0.426 nan 31.823 nan 0.000 0.451 2 V HN 3.274 nan 8.190 nan 0.000 0.447 3 N N 1.318 120.021 118.700 0.004 0.000 2.722 3 N HA 0.569 5.309 4.740 0.001 0.000 0.316 3 N C 1.432 176.945 175.510 0.004 0.000 1.173 3 N CA 0.657 53.709 53.050 0.003 0.000 0.831 3 N CB -0.970 nan 38.487 nan 0.000 1.826 3 N HN 2.186 nan 8.380 nan 0.000 0.289 4 G N -0.929 107.874 108.800 0.004 0.000 3.707 4 G HA2 0.512 4.472 3.960 0.001 0.000 0.286 4 G HA3 0.512 4.472 3.960 0.001 0.000 0.286 4 G C 0.802 175.706 174.900 0.007 0.000 1.112 4 G CA 2.164 47.266 45.100 0.004 0.000 0.861 4 G HN 1.598 nan 8.290 nan 0.000 0.534 5 E N -0.388 119.817 120.200 0.008 0.000 2.476 5 E HA 0.407 4.757 4.350 0.001 0.000 0.191 5 E C 1.006 177.613 176.600 0.012 0.000 1.064 5 E CA 0.673 57.080 56.400 0.011 0.000 0.866 5 E CB -0.511 nan 29.700 nan 0.000 0.952 5 E HN 0.626 nan 8.360 nan 0.000 0.492 6 E N 0.189 120.396 120.200 0.010 0.000 2.989 6 E HA 0.679 5.029 4.350 0.001 0.000 0.224 6 E C 0.275 176.883 176.600 0.013 0.000 1.175 6 E CA -0.043 56.364 56.400 0.012 0.000 1.300 6 E CB -0.103 nan 29.700 nan 0.000 1.422 6 E HN 0.803 nan 8.360 nan 0.000 0.439 7 A N 0.504 123.334 122.820 0.016 0.000 2.488 7 A HA 0.536 4.857 4.320 0.001 0.000 0.249 7 A C 0.198 177.795 177.584 0.022 0.000 1.083 7 A CA -0.061 51.986 52.037 0.016 0.000 0.768 7 A CB 0.593 19.606 19.000 0.023 0.000 1.017 7 A HN 0.773 nan 8.150 nan 0.000 0.496 8 V N 5.114 125.038 119.914 0.017 0.000 2.305 8 V HA 0.623 4.744 4.120 0.001 0.000 0.275 8 V C -2.401 173.707 176.094 0.023 0.000 1.020 8 V CA -0.484 61.832 62.300 0.026 0.000 0.811 8 V CB 0.428 32.264 31.823 0.022 0.000 1.031 8 V HN 1.037 nan 8.190 nan 0.000 0.439 9 P HA 0.029 nan 4.420 nan 0.000 0.424 9 P C 0.309 177.660 177.300 0.085 0.000 1.728 9 P CA 0.395 63.557 63.100 0.104 0.000 1.326 9 P CB -0.311 31.506 31.700 0.194 0.000 3.086 10 G N 0.646 109.497 108.800 0.085 0.000 2.539 10 G HA2 0.320 4.281 3.960 0.001 0.000 0.215 10 G HA3 0.320 4.281 3.960 0.001 0.000 0.215 10 G C 0.399 175.354 174.900 0.092 0.000 1.141 10 G CA 0.883 46.025 45.100 0.069 0.000 0.806 10 G HN 0.742 nan 8.290 nan 0.000 0.533 11 S N -1.971 113.799 115.700 0.117 0.000 2.599 11 S HA 0.743 5.213 4.470 0.001 0.000 0.294 11 S C -1.473 173.287 174.600 0.267 0.000 1.094 11 S CA -0.943 57.319 58.200 0.104 0.000 0.931 11 S CB 2.513 65.713 63.200 0.000 0.000 1.093 11 S HN 0.330 nan 8.310 nan 0.000 0.488 12 W N 1.110 122.347 121.300 -0.106 0.000 3.419 12 W HA 0.345 5.005 4.660 0.000 0.000 0.298 12 W C -3.314 173.120 176.519 -0.141 0.000 1.260 12 W CA -1.539 55.775 57.345 -0.053 0.000 1.199 12 W CB 1.061 30.572 29.460 0.085 0.000 1.349 12 W HN 0.606 nan 8.180 nan 0.000 0.557 13 P HA 0.004 nan 4.420 nan 0.000 0.265 13 P C -0.271 177.153 177.300 0.206 0.000 1.193 13 P CA 0.783 63.740 63.100 -0.239 0.000 0.765 13 P CB 0.433 31.894 31.700 -0.397 0.000 0.823 14 W N 0.000 121.340 121.300 0.066 0.000 2.388 14 W HA 0.000 4.660 4.660 0.000 0.000 0.303 14 W CA 0.000 57.418 57.345 0.122 0.000 1.226 14 W CB 0.000 29.516 29.460 0.094 0.000 1.126 14 W HN 0.000 nan 8.180 nan 0.000 0.535