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 3p8o_1_D DATA FIRST_RESID 220 DATA SEQUENCE KGSVVIVGRI ILS 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 220 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 220 K C 0.000 176.600 176.600 -0.000 0.000 0.988 220 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 220 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 221 G N 0.170 108.970 108.800 -0.000 0.000 3.134 221 G HA2 0.491 4.451 3.960 -0.000 0.000 0.158 221 G HA3 0.491 4.451 3.960 -0.000 0.000 0.158 221 G C 0.098 174.998 174.900 -0.000 0.000 1.334 221 G CA 0.453 45.553 45.100 -0.000 0.000 1.001 221 G HN 0.335 8.625 8.290 -0.000 0.000 0.600 222 S N -0.646 115.054 115.700 -0.000 0.000 2.576 222 S HA 0.345 4.815 4.470 -0.000 0.000 0.276 222 S C 0.362 174.962 174.600 -0.000 0.000 1.339 222 S CA -0.499 57.701 58.200 -0.000 0.000 1.039 222 S CB 1.432 64.632 63.200 -0.000 0.000 0.902 222 S HN 0.387 8.697 8.310 -0.000 0.000 0.516 223 V N 3.703 123.617 119.914 -0.000 0.000 2.655 223 V HA 0.167 4.287 4.120 -0.000 0.000 0.300 223 V C 0.078 176.172 176.094 -0.000 0.000 1.044 223 V CA -0.042 62.258 62.300 -0.000 0.000 1.095 223 V CB 0.836 32.659 31.823 -0.000 0.000 0.952 223 V HN 0.620 8.810 8.190 -0.000 0.000 0.485 224 V N 5.933 125.847 119.914 -0.000 0.000 2.540 224 V HA 0.440 4.560 4.120 -0.000 0.000 0.302 224 V C -0.030 176.064 176.094 -0.000 0.000 1.035 224 V CA -0.645 61.655 62.300 -0.000 0.000 0.873 224 V CB 1.945 33.768 31.823 -0.000 0.000 0.992 224 V HN 0.644 8.834 8.190 -0.000 0.000 0.428 225 I N 4.932 125.502 120.570 -0.000 0.000 2.494 225 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 225 I C 0.959 177.076 176.117 -0.000 0.000 1.106 225 I CA 0.189 61.489 61.300 -0.000 0.000 1.369 225 I CB 1.183 39.183 38.000 -0.000 0.000 1.410 225 I HN 0.643 8.853 8.210 -0.000 0.000 0.523 226 V N 2.899 122.813 119.914 -0.000 0.000 3.376 226 V HA 0.680 4.800 4.120 -0.000 0.000 0.313 226 V C 0.540 176.634 176.094 -0.000 0.000 1.393 226 V CA 0.192 62.492 62.300 -0.000 0.000 1.125 226 V CB -0.346 31.477 31.823 -0.000 0.000 1.037 226 V HN 0.897 9.087 8.190 -0.000 0.000 0.440 227 G N 0.623 109.423 108.800 -0.000 0.000 2.321 227 G HA2 0.516 4.476 3.960 -0.000 0.000 0.298 227 G HA3 0.516 4.476 3.960 -0.000 0.000 0.298 227 G C -1.426 173.474 174.900 -0.000 0.000 1.385 227 G CA -0.537 44.563 45.100 -0.000 0.000 0.856 227 G HN 0.638 8.928 8.290 -0.000 0.000 0.584 228 R N -0.525 119.975 120.500 -0.000 0.000 2.836 228 R HA 0.783 5.123 4.340 -0.000 0.000 0.269 228 R C -1.658 174.642 176.300 -0.000 0.000 1.010 228 R CA -0.973 55.127 56.100 -0.000 0.000 0.930 228 R CB 1.265 31.565 30.300 -0.000 0.000 1.218 228 R HN 0.591 8.861 8.270 -0.000 0.000 0.473 229 I N 2.173 122.743 120.570 -0.000 0.000 2.433 229 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 229 I C -0.118 175.999 176.117 -0.000 0.000 1.001 229 I CA -1.156 60.144 61.300 -0.000 0.000 1.119 229 I CB 1.936 39.936 38.000 -0.000 0.000 1.289 229 I HN 0.356 8.566 8.210 -0.000 0.000 0.438 230 I N 6.821 127.391 120.570 -0.000 0.000 2.359 230 I HA 0.412 4.582 4.170 -0.000 0.000 0.294 230 I C -0.126 175.991 176.117 -0.000 0.000 0.987 230 I CA -0.486 60.814 61.300 -0.000 0.000 1.225 230 I CB 1.492 39.492 38.000 -0.000 0.000 1.366 230 I HN 0.361 8.571 8.210 -0.000 0.000 0.466 231 L N 4.725 125.948 121.223 -0.000 0.000 2.322 231 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 231 L C 0.353 177.223 176.870 -0.000 0.000 1.036 231 L CA -0.214 54.626 54.840 -0.000 0.000 0.807 231 L CB 1.877 43.936 42.059 -0.000 0.000 1.226 231 L HN 0.622 8.852 8.230 -0.000 0.000 0.433 232 S N 0.000 115.700 115.700 -0.000 0.000 0.000 232 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 232 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 232 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 232 S HN 0.000 8.310 8.310 -0.000 0.000 0.000