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 2xax_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 -0.005 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 -0.982 119.584 120.570 -0.006 0.000 2.707 361 I HA 0.733 4.903 4.170 -0.001 0.000 0.309 361 I C -1.026 175.087 176.117 -0.007 0.000 1.001 361 I CA -0.447 60.849 61.300 -0.007 0.000 1.129 361 I CB 1.889 39.883 38.000 -0.009 0.000 1.308 361 I HN 0.729 nan 8.210 nan 0.000 0.466 362 D N 3.187 123.582 120.400 -0.007 0.000 2.412 362 D HA 0.302 4.941 4.640 -0.001 0.000 0.224 362 D C -0.818 175.477 176.300 -0.008 0.000 1.093 362 D CA -0.243 53.753 54.000 -0.007 0.000 0.850 362 D CB 1.071 41.868 40.800 -0.006 0.000 1.046 362 D HN 0.480 nan 8.370 nan 0.000 0.507 363 S N 3.604 119.300 115.700 -0.008 0.000 3.700 363 S HA 0.130 4.600 4.470 -0.001 0.000 0.192 363 S C -0.176 174.419 174.600 -0.009 0.000 1.430 363 S CA -0.696 57.498 58.200 -0.010 0.000 0.999 363 S CB -0.309 62.885 63.200 -0.009 0.000 1.411 363 S HN 0.628 nan 8.310 nan 0.000 0.491 364 E N 0.565 120.760 120.200 -0.009 0.000 2.183 364 E HA 0.622 4.972 4.350 -0.001 0.000 0.271 364 E C -1.180 175.414 176.600 -0.010 0.000 0.919 364 E CA -0.807 55.588 56.400 -0.008 0.000 0.781 364 E CB 1.348 31.045 29.700 -0.006 0.000 1.140 364 E HN 0.096 nan 8.360 nan 0.000 0.402 365 V N 2.702 122.610 119.914 -0.010 0.000 2.638 365 V HA 0.243 4.363 4.120 -0.001 0.000 0.306 365 V C -1.043 175.045 176.094 -0.010 0.000 1.052 365 V CA -0.936 61.355 62.300 -0.013 0.000 0.885 365 V CB 1.869 33.682 31.823 -0.017 0.000 0.999 365 V HN 0.811 nan 8.190 nan 0.000 0.424 366 D N 2.502 122.896 120.400 -0.010 0.000 2.427 366 D HA 0.328 4.968 4.640 -0.001 0.000 0.226 366 D C 1.087 177.384 176.300 -0.006 0.000 1.076 366 D CA -0.028 53.969 54.000 -0.005 0.000 0.849 366 D CB 1.923 42.722 40.800 -0.002 0.000 1.052 366 D HN 0.542 nan 8.370 nan 0.000 0.515 367 T N 2.271 116.822 114.554 -0.004 0.000 2.746 367 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 367 T C 1.221 175.925 174.700 0.006 0.000 1.039 367 T CA 1.156 63.255 62.100 -0.003 0.000 1.142 367 T CB -0.077 68.790 68.868 -0.001 0.000 0.866 367 T HN 0.419 nan 8.240 nan 0.000 0.444 368 D N 0.958 121.363 120.400 0.008 0.000 2.103 368 D HA -0.139 4.500 4.640 -0.001 0.000 0.190 368 D C 1.888 178.201 176.300 0.021 0.000 0.997 368 D CA 1.316 55.324 54.000 0.014 0.000 0.833 368 D CB -0.474 40.333 40.800 0.011 0.000 0.961 368 D HN 0.300 nan 8.370 nan 0.000 0.447 369 D N -1.173 119.239 120.400 0.019 0.000 2.265 369 D HA -0.115 4.525 4.640 -0.001 0.000 0.208 369 D C 2.049 178.376 176.300 0.045 0.000 0.977 369 D CA 0.715 54.732 54.000 0.029 0.000 0.871 369 D CB -0.043 40.770 40.800 0.021 0.000 0.925 369 D HN 0.274 nan 8.370 nan 0.000 0.485 370 L N -0.223 121.017 121.223 0.029 0.000 2.162 370 L HA -0.045 4.295 4.340 -0.001 0.000 0.205 370 L C 2.563 179.484 176.870 0.084 0.000 1.086 370 L CA 0.933 55.792 54.840 0.030 0.000 0.778 370 L CB -0.539 41.508 42.059 -0.021 0.000 0.928 370 L HN 0.070 nan 8.230 nan 0.000 0.446 371 S N -0.114 115.623 115.700 0.062 0.000 2.419 371 S HA -0.168 4.302 4.470 -0.001 0.000 0.235 371 S C 1.608 176.260 174.600 0.087 0.000 1.019 371 S CA 1.265 59.505 58.200 0.066 0.000 0.982 371 S CB -0.680 62.544 63.200 0.040 0.000 0.789 371 S HN 0.474 nan 8.310 nan 0.000 0.490 372 N N 1.046 119.800 118.700 0.090 0.000 2.223 372 N HA -0.005 4.735 4.740 -0.001 0.000 0.185 372 N C 0.420 175.990 175.510 0.100 0.000 1.016 372 N CA 0.479 53.575 53.050 0.077 0.000 0.863 372 N CB -0.412 38.113 38.487 0.064 0.000 0.983 372 N HN 0.483 nan 8.380 nan 0.000 0.429 373 F N 2.178 122.128 119.950 -0.000 0.000 2.563 373 F HA -0.031 4.496 4.527 -0.000 0.000 0.363 373 F C 0.762 176.562 175.800 -0.000 0.000 1.123 373 F CA 0.010 58.010 58.000 -0.000 0.000 1.307 373 F CB 0.561 39.562 39.000 -0.000 0.000 1.115 373 F HN -0.091 nan 8.300 nan 0.000 0.592 374 Q N 6.178 125.728 119.800 -0.417 0.000 2.368 374 Q HA 0.391 4.730 4.340 -0.001 0.000 0.263 374 Q C -0.648 175.278 176.000 -0.124 0.000 1.009 374 Q CA -0.618 55.073 55.803 -0.186 0.000 0.818 374 Q CB 0.914 29.534 28.738 -0.197 0.000 1.239 374 Q HN 0.728 nan 8.270 nan 0.000 0.464 375 L N 0.000 121.302 121.223 0.132 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 375 L CA 0.000 54.947 54.840 0.178 0.000 0.813 375 L CB 0.000 42.140 42.059 0.135 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502