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 4r1r_1_F 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 -0.004 0.000 1.022 360 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 361 I N -1.534 119.033 120.570 -0.005 0.000 2.646 361 I HA 0.607 4.777 4.170 -0.001 0.000 0.299 361 I C -0.661 175.452 176.117 -0.006 0.000 1.036 361 I CA -0.721 60.576 61.300 -0.006 0.000 1.074 361 I CB 2.070 40.065 38.000 -0.008 0.000 1.258 361 I HN 0.500 nan 8.210 nan 0.000 0.430 362 D N 3.662 124.058 120.400 -0.006 0.000 2.443 362 D HA 0.266 4.906 4.640 -0.001 0.000 0.221 362 D C -0.583 175.712 176.300 -0.007 0.000 1.097 362 D CA -0.224 53.773 54.000 -0.006 0.000 0.865 362 D CB 1.003 41.800 40.800 -0.005 0.000 1.034 362 D HN 0.473 nan 8.370 nan 0.000 0.511 363 S N 3.674 119.370 115.700 -0.007 0.000 3.530 363 S HA 0.186 4.655 4.470 -0.001 0.000 0.279 363 S C 0.201 174.796 174.600 -0.007 0.000 1.280 363 S CA -0.557 57.638 58.200 -0.008 0.000 0.946 363 S CB -0.020 63.175 63.200 -0.008 0.000 1.501 363 S HN 0.479 nan 8.310 nan 0.000 0.498 364 E N 2.260 122.456 120.200 -0.008 0.000 2.373 364 E HA 0.385 4.734 4.350 -0.001 0.000 0.251 364 E C -1.335 175.260 176.600 -0.008 0.000 0.923 364 E CA -0.494 55.902 56.400 -0.007 0.000 0.798 364 E CB 0.828 30.525 29.700 -0.005 0.000 1.303 364 E HN 0.210 nan 8.360 nan 0.000 0.412 365 V N 4.019 123.927 119.914 -0.009 0.000 2.398 365 V HA 0.358 4.477 4.120 -0.001 0.000 0.286 365 V C -0.204 175.886 176.094 -0.007 0.000 1.026 365 V CA -0.858 61.435 62.300 -0.011 0.000 0.868 365 V CB 1.638 33.452 31.823 -0.015 0.000 0.982 365 V HN 0.688 nan 8.190 nan 0.000 0.443 366 D N 3.485 123.882 120.400 -0.006 0.000 2.428 366 D HA 0.186 4.826 4.640 -0.001 0.000 0.221 366 D C 1.122 177.422 176.300 -0.000 0.000 1.123 366 D CA -0.148 53.852 54.000 -0.001 0.000 0.869 366 D CB 1.808 42.609 40.800 0.003 0.000 1.032 366 D HN 0.670 nan 8.370 nan 0.000 0.506 367 T N 1.079 115.634 114.554 0.000 0.000 3.023 367 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 367 T C 1.138 175.844 174.700 0.010 0.000 1.093 367 T CA 0.417 62.518 62.100 0.002 0.000 1.129 367 T CB 0.366 69.234 68.868 0.001 0.000 0.899 367 T HN 0.328 nan 8.240 nan 0.000 0.491 368 D N 1.437 121.843 120.400 0.011 0.000 2.224 368 D HA -0.061 4.579 4.640 -0.001 0.000 0.205 368 D C 1.790 178.104 176.300 0.023 0.000 0.965 368 D CA 0.945 54.955 54.000 0.016 0.000 0.852 368 D CB -0.205 40.602 40.800 0.012 0.000 0.947 368 D HN 0.401 nan 8.370 nan 0.000 0.494 369 D N -0.084 120.330 120.400 0.023 0.000 2.183 369 D HA -0.000 4.639 4.640 -0.001 0.000 0.205 369 D C 2.144 178.475 176.300 0.051 0.000 0.962 369 D CA 0.395 54.415 54.000 0.033 0.000 0.849 369 D CB 0.133 40.948 40.800 0.025 0.000 0.978 369 D HN 0.078 nan 8.370 nan 0.000 0.488 370 L N 0.239 121.485 121.223 0.038 0.000 2.240 370 L HA -0.031 4.308 4.340 -0.001 0.000 0.211 370 L C 2.484 179.405 176.870 0.086 0.000 1.106 370 L CA 0.866 55.733 54.840 0.046 0.000 0.793 370 L CB -0.534 41.519 42.059 -0.010 0.000 0.927 370 L HN 0.093 nan 8.230 nan 0.000 0.446 371 S N -0.017 115.720 115.700 0.062 0.000 2.402 371 S HA -0.227 4.242 4.470 -0.001 0.000 0.233 371 S C 1.664 176.314 174.600 0.083 0.000 1.030 371 S CA 1.550 59.788 58.200 0.063 0.000 1.003 371 S CB -0.615 62.608 63.200 0.039 0.000 0.813 371 S HN 0.497 nan 8.310 nan 0.000 0.477 372 N N 0.807 119.560 118.700 0.088 0.000 2.270 372 N HA 0.056 4.795 4.740 -0.001 0.000 0.181 372 N C 0.413 175.978 175.510 0.091 0.000 1.016 372 N CA 0.291 53.383 53.050 0.070 0.000 0.870 372 N CB -0.483 38.033 38.487 0.047 0.000 0.979 372 N HN 0.442 nan 8.380 nan 0.000 0.431 373 F N 2.406 122.356 119.950 -0.000 0.000 2.613 373 F HA -0.173 4.354 4.527 -0.000 0.000 0.373 373 F C 0.793 176.593 175.800 -0.000 0.000 1.085 373 F CA 0.817 58.817 58.000 -0.000 0.000 1.309 373 F CB 0.416 39.416 39.000 -0.000 0.000 0.986 373 F HN -0.023 nan 8.300 nan 0.000 0.592 374 Q N 5.843 125.467 119.800 -0.294 0.000 2.348 374 Q HA 0.403 4.743 4.340 -0.001 0.000 0.265 374 Q C -0.587 175.388 176.000 -0.041 0.000 0.998 374 Q CA -0.685 55.044 55.803 -0.123 0.000 0.831 374 Q CB 1.343 29.976 28.738 -0.174 0.000 1.251 374 Q HN 0.598 nan 8.270 nan 0.000 0.456 375 L N 0.000 121.304 121.223 0.135 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.945 54.840 0.175 0.000 0.813 375 L CB 0.000 42.147 42.059 0.147 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502