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 2xav_1_D DATA FIRST_RESID 360 DATA SEQUENCE QIDSEVDTDD LSNFQL 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 360 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 360 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 360 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 360 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 361 I N -1.235 119.332 120.570 -0.006 0.000 2.569 361 I HA 0.616 4.786 4.170 0.000 0.000 0.296 361 I C -1.325 174.788 176.117 -0.007 0.000 1.028 361 I CA -0.418 60.878 61.300 -0.007 0.000 1.082 361 I CB 1.768 39.763 38.000 -0.009 0.000 1.264 361 I HN 0.703 8.913 8.210 -0.000 0.000 0.429 362 D N 3.745 124.141 120.400 -0.007 0.000 2.468 362 D HA 0.277 4.917 4.640 0.000 0.000 0.218 362 D C 1.104 177.400 176.300 -0.007 0.000 1.155 362 D CA 0.063 54.059 54.000 -0.006 0.000 0.924 362 D CB 0.904 41.701 40.800 -0.005 0.000 1.029 362 D HN 0.555 8.925 8.370 -0.000 0.000 0.515 363 S N 2.432 118.128 115.700 -0.007 0.000 2.409 363 S HA -0.302 4.168 4.470 0.000 0.000 0.237 363 S C 0.859 175.454 174.600 -0.008 0.000 1.060 363 S CA 1.302 59.497 58.200 -0.008 0.000 1.052 363 S CB -0.395 62.802 63.200 -0.006 0.000 0.871 363 S HN 0.764 9.074 8.310 -0.000 0.000 0.465 364 E N 1.596 121.792 120.200 -0.007 0.000 2.480 364 E HA 0.154 4.504 4.350 0.000 0.000 0.258 364 E C -0.992 175.603 176.600 -0.008 0.000 0.984 364 E CA 0.062 56.459 56.400 -0.006 0.000 0.930 364 E CB 0.410 30.108 29.700 -0.004 0.000 0.936 364 E HN 0.040 8.400 8.360 -0.000 0.000 0.466 365 V N 4.425 124.335 119.914 -0.008 0.000 2.531 365 V HA 0.241 4.361 4.120 0.000 0.000 0.301 365 V C -0.620 175.470 176.094 -0.007 0.000 1.034 365 V CA -0.990 61.303 62.300 -0.010 0.000 0.865 365 V CB 1.774 33.588 31.823 -0.014 0.000 0.995 365 V HN 0.756 8.946 8.190 -0.000 0.000 0.424 366 D N 2.925 123.322 120.400 -0.005 0.000 2.359 366 D HA 0.313 4.953 4.640 0.000 0.000 0.230 366 D C 1.136 177.437 176.300 0.002 0.000 1.118 366 D CA -0.077 53.923 54.000 0.000 0.000 0.844 366 D CB 1.939 42.741 40.800 0.004 0.000 1.059 366 D HN 0.609 8.979 8.370 -0.000 0.000 0.493 367 T N 1.829 116.385 114.554 0.003 0.000 2.942 367 T HA -0.097 4.253 4.350 0.000 0.000 0.265 367 T C 0.891 175.599 174.700 0.014 0.000 1.062 367 T CA 0.693 62.796 62.100 0.005 0.000 1.139 367 T CB 0.109 68.980 68.868 0.004 0.000 0.883 367 T HN 0.346 8.586 8.240 -0.000 0.000 0.468 368 D N 1.364 121.772 120.400 0.014 0.000 2.224 368 D HA -0.076 4.564 4.640 0.000 0.000 0.205 368 D C 1.947 178.263 176.300 0.026 0.000 0.965 368 D CA 0.610 54.621 54.000 0.019 0.000 0.852 368 D CB -0.389 40.420 40.800 0.014 0.000 0.947 368 D HN 0.441 8.811 8.370 -0.000 0.000 0.494 369 D N 0.901 121.316 120.400 0.025 0.000 2.078 369 D HA -0.153 4.487 4.640 0.000 0.000 0.193 369 D C 2.146 178.477 176.300 0.053 0.000 0.990 369 D CA 0.737 54.758 54.000 0.034 0.000 0.827 369 D CB -0.127 40.688 40.800 0.025 0.000 0.975 369 D HN 0.174 8.544 8.370 -0.000 0.000 0.451 370 L N 1.103 122.350 121.223 0.040 0.000 2.012 370 L HA -0.215 4.125 4.340 0.000 0.000 0.210 370 L C 2.877 179.800 176.870 0.087 0.000 1.073 370 L CA 1.687 56.556 54.840 0.048 0.000 0.748 370 L CB -0.666 41.396 42.059 0.005 0.000 0.891 370 L HN 0.170 8.400 8.230 -0.000 0.000 0.431 371 S N -0.646 115.090 115.700 0.060 0.000 2.488 371 S HA -0.175 4.295 4.470 0.000 0.000 0.246 371 S C 1.471 176.118 174.600 0.078 0.000 0.992 371 S CA 1.282 59.519 58.200 0.062 0.000 0.963 371 S CB -0.572 62.651 63.200 0.038 0.000 0.754 371 S HN 0.476 8.786 8.310 -0.000 0.000 0.519 372 N N 0.207 118.962 118.700 0.093 0.000 2.412 372 N HA 0.219 4.959 4.740 0.000 0.000 0.184 372 N C -0.246 175.321 175.510 0.094 0.000 1.101 372 N CA 0.034 53.130 53.050 0.076 0.000 0.881 372 N CB -0.105 38.416 38.487 0.058 0.000 0.969 372 N HN 0.457 8.837 8.380 -0.000 0.000 0.459 373 F N 2.310 122.260 119.950 -0.000 0.000 2.443 373 F HA 0.118 4.645 4.527 -0.000 0.000 0.353 373 F C 0.477 176.277 175.800 -0.000 0.000 1.101 373 F CA -0.228 57.772 58.000 -0.000 0.000 1.226 373 F CB 0.690 39.690 39.000 -0.000 0.000 1.140 373 F HN -0.160 8.140 8.300 -0.000 0.000 0.557 374 Q N 6.312 125.925 119.800 -0.311 0.000 2.293 374 Q HA 0.418 4.758 4.340 0.000 0.000 0.261 374 Q C -0.662 175.294 176.000 -0.074 0.000 0.960 374 Q CA -0.787 54.938 55.803 -0.131 0.000 0.882 374 Q CB 2.562 31.201 28.738 -0.165 0.000 1.275 374 Q HN 0.643 8.913 8.270 -0.000 0.000 0.445 375 L N 0.000 121.292 121.223 0.114 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.945 54.840 0.174 0.000 0.813 375 L CB 0.000 42.152 42.059 0.156 0.000 0.961 375 L HN 0.000 8.230 8.230 -0.000 0.000 0.502