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 2xay_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 nan 4.340 nan 0.000 0.214 360 Q C 0.000 175.997 176.000 -0.004 0.000 1.003 360 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 360 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 361 I N 0.238 120.805 120.570 -0.005 0.000 3.023 361 I HA 0.839 5.009 4.170 0.000 0.000 0.312 361 I C -1.340 174.773 176.117 -0.006 0.000 1.056 361 I CA -0.570 60.727 61.300 -0.006 0.000 1.033 361 I CB 2.081 40.077 38.000 -0.007 0.000 1.233 361 I HN 0.059 nan 8.210 nan 0.000 0.462 362 D N 1.617 122.013 120.400 -0.006 0.000 2.440 362 D HA 0.343 4.983 4.640 0.000 0.000 0.252 362 D C 0.200 176.496 176.300 -0.007 0.000 1.180 362 D CA -0.325 53.672 54.000 -0.006 0.000 0.894 362 D CB 1.410 42.208 40.800 -0.005 0.000 1.111 362 D HN 0.472 nan 8.370 nan 0.000 0.544 363 S N 2.152 117.848 115.700 -0.007 0.000 2.584 363 S HA -0.135 4.335 4.470 0.000 0.000 0.240 363 S C 0.738 175.334 174.600 -0.007 0.000 0.975 363 S CA 0.223 58.419 58.200 -0.007 0.000 0.949 363 S CB -0.348 62.848 63.200 -0.007 0.000 0.761 363 S HN 0.571 nan 8.310 nan 0.000 0.536 364 E N 2.144 122.340 120.200 -0.006 0.000 2.383 364 E HA 0.145 4.495 4.350 0.000 0.000 0.257 364 E C -0.791 175.805 176.600 -0.007 0.000 1.079 364 E CA 0.056 56.453 56.400 -0.005 0.000 0.934 364 E CB 0.217 29.915 29.700 -0.004 0.000 0.978 364 E HN -0.002 nan 8.360 nan 0.000 0.462 365 V N 4.097 124.007 119.914 -0.007 0.000 2.680 365 V HA 0.415 4.535 4.120 0.000 0.000 0.309 365 V C -0.603 175.488 176.094 -0.005 0.000 1.052 365 V CA -0.976 61.319 62.300 -0.009 0.000 0.908 365 V CB 2.045 33.861 31.823 -0.012 0.000 1.001 365 V HN 0.682 nan 8.190 nan 0.000 0.431 366 D N 1.633 122.031 120.400 -0.003 0.000 2.421 366 D HA 0.309 4.949 4.640 0.000 0.000 0.254 366 D C 1.041 177.344 176.300 0.004 0.000 1.238 366 D CA 0.037 54.038 54.000 0.002 0.000 0.919 366 D CB 1.846 42.649 40.800 0.005 0.000 1.152 366 D HN 0.675 nan 8.370 nan 0.000 0.552 367 T N 0.088 114.645 114.554 0.004 0.000 2.995 367 T HA -0.094 4.256 4.350 0.000 0.000 0.269 367 T C 1.267 175.977 174.700 0.016 0.000 1.091 367 T CA 0.712 62.816 62.100 0.007 0.000 1.128 367 T CB -0.026 68.846 68.868 0.005 0.000 0.891 367 T HN 0.170 nan 8.240 nan 0.000 0.492 368 D N 1.562 121.971 120.400 0.015 0.000 2.182 368 D HA -0.083 4.557 4.640 0.000 0.000 0.201 368 D C 1.861 178.177 176.300 0.026 0.000 0.986 368 D CA 1.248 55.259 54.000 0.018 0.000 0.847 368 D CB -0.266 40.542 40.800 0.014 0.000 0.942 368 D HN 0.463 nan 8.370 nan 0.000 0.467 369 D N -0.765 119.651 120.400 0.027 0.000 2.137 369 D HA -0.014 4.627 4.640 0.000 0.000 0.202 369 D C 1.974 178.310 176.300 0.059 0.000 0.970 369 D CA 0.556 54.579 54.000 0.039 0.000 0.837 369 D CB 0.021 40.840 40.800 0.031 0.000 0.981 369 D HN 0.136 nan 8.370 nan 0.000 0.475 370 L N 0.495 121.744 121.223 0.044 0.000 2.046 370 L HA -0.133 4.207 4.340 0.000 0.000 0.208 370 L C 2.581 179.504 176.870 0.089 0.000 1.077 370 L CA 1.324 56.194 54.840 0.050 0.000 0.747 370 L CB -0.745 41.316 42.059 0.002 0.000 0.896 370 L HN 0.137 nan 8.230 nan 0.000 0.432 371 S N -0.250 115.487 115.700 0.062 0.000 2.420 371 S HA -0.204 4.266 4.470 0.000 0.000 0.237 371 S C 1.706 176.355 174.600 0.081 0.000 1.023 371 S CA 1.387 59.625 58.200 0.063 0.000 0.991 371 S CB -0.615 62.608 63.200 0.039 0.000 0.792 371 S HN 0.447 nan 8.310 nan 0.000 0.488 372 N N 1.294 120.046 118.700 0.087 0.000 2.069 372 N HA 0.017 4.757 4.740 0.000 0.000 0.191 372 N C 0.466 176.031 175.510 0.093 0.000 1.031 372 N CA 0.581 53.676 53.050 0.074 0.000 0.852 372 N CB -0.805 37.721 38.487 0.066 0.000 1.018 372 N HN 0.486 nan 8.380 nan 0.000 0.423 373 F N 1.842 121.792 119.950 -0.000 0.000 2.642 373 F HA -0.109 4.418 4.527 -0.000 0.000 0.371 373 F C 0.898 176.698 175.800 -0.000 0.000 1.120 373 F CA 0.580 58.580 58.000 -0.000 0.000 1.331 373 F CB 0.441 39.441 39.000 -0.000 0.000 1.044 373 F HN 0.003 nan 8.300 nan 0.000 0.594 374 Q N 4.800 124.445 119.800 -0.258 0.000 2.331 374 Q HA 0.491 4.831 4.340 0.000 0.000 0.267 374 Q C -0.952 175.041 176.000 -0.011 0.000 1.006 374 Q CA -0.726 55.021 55.803 -0.094 0.000 0.818 374 Q CB 1.346 29.990 28.738 -0.156 0.000 1.276 374 Q HN 0.656 nan 8.270 nan 0.000 0.450 375 L N 0.000 121.305 121.223 0.136 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.949 54.840 0.181 0.000 0.813 375 L CB 0.000 42.144 42.059 0.142 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502