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 2xo5_1_E 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 0.000 175.998 176.000 -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 -0.003 0.000 1.108 361 I N -1.171 119.396 120.570 -0.004 0.000 2.577 361 I HA 0.660 4.830 4.170 0.000 0.000 0.305 361 I C -0.746 175.369 176.117 -0.004 0.000 0.986 361 I CA -0.407 60.890 61.300 -0.005 0.000 1.189 361 I CB 1.286 39.282 38.000 -0.007 0.000 1.355 361 I HN 0.767 nan 8.210 nan 0.000 0.476 362 D N 3.002 123.400 120.400 -0.004 0.000 2.428 362 D HA 0.282 4.922 4.640 0.000 0.000 0.221 362 D C 0.223 176.520 176.300 -0.005 0.000 1.123 362 D CA -0.105 53.892 54.000 -0.004 0.000 0.869 362 D CB 0.829 41.627 40.800 -0.003 0.000 1.032 362 D HN 0.499 nan 8.370 nan 0.000 0.506 363 S N 2.747 118.444 115.700 -0.005 0.000 2.720 363 S HA -0.062 4.408 4.470 0.000 0.000 0.222 363 S C 0.604 175.200 174.600 -0.006 0.000 0.958 363 S CA -0.213 57.983 58.200 -0.006 0.000 0.943 363 S CB -0.343 62.854 63.200 -0.006 0.000 0.779 363 S HN 0.624 nan 8.310 nan 0.000 0.526 364 E N 2.024 122.221 120.200 -0.005 0.000 2.351 364 E HA 0.120 4.470 4.350 0.000 0.000 0.266 364 E C -1.042 175.555 176.600 -0.005 0.000 1.031 364 E CA 0.023 56.421 56.400 -0.004 0.000 0.911 364 E CB 0.474 30.173 29.700 -0.002 0.000 0.986 364 E HN 0.009 nan 8.360 nan 0.000 0.446 365 V N 4.249 124.160 119.914 -0.005 0.000 2.604 365 V HA 0.197 4.317 4.120 0.000 0.000 0.305 365 V C -0.466 175.627 176.094 -0.003 0.000 1.043 365 V CA -0.940 61.356 62.300 -0.006 0.000 0.888 365 V CB 1.849 33.667 31.823 -0.010 0.000 0.995 365 V HN 0.676 nan 8.190 nan 0.000 0.429 366 D N 2.554 122.953 120.400 -0.001 0.000 2.460 366 D HA 0.286 4.926 4.640 0.000 0.000 0.232 366 D C 1.322 177.624 176.300 0.004 0.000 1.079 366 D CA -0.063 53.939 54.000 0.003 0.000 0.864 366 D CB 1.804 42.608 40.800 0.006 0.000 1.048 366 D HN 0.703 nan 8.370 nan 0.000 0.523 367 T N 0.360 114.916 114.554 0.004 0.000 2.881 367 T HA -0.148 4.202 4.350 0.000 0.000 0.270 367 T C 1.102 175.809 174.700 0.012 0.000 1.068 367 T CA 0.858 62.961 62.100 0.005 0.000 1.131 367 T CB 0.157 69.027 68.868 0.004 0.000 0.871 367 T HN 0.308 nan 8.240 nan 0.000 0.479 368 D N 1.411 121.819 120.400 0.013 0.000 2.162 368 D HA -0.062 4.578 4.640 0.000 0.000 0.203 368 D C 1.901 178.216 176.300 0.025 0.000 0.967 368 D CA 1.173 55.183 54.000 0.018 0.000 0.840 368 D CB -0.390 40.418 40.800 0.014 0.000 0.972 368 D HN 0.384 nan 8.370 nan 0.000 0.482 369 D N 0.702 121.117 120.400 0.024 0.000 2.144 369 D HA -0.094 4.546 4.640 0.000 0.000 0.199 369 D C 2.283 178.613 176.300 0.050 0.000 0.984 369 D CA 0.641 54.661 54.000 0.033 0.000 0.834 369 D CB -0.060 40.755 40.800 0.026 0.000 0.955 369 D HN 0.119 nan 8.370 nan 0.000 0.465 370 L N 0.230 121.476 121.223 0.038 0.000 2.072 370 L HA -0.097 4.243 4.340 0.000 0.000 0.205 370 L C 2.478 179.395 176.870 0.079 0.000 1.079 370 L CA 1.216 56.083 54.840 0.044 0.000 0.752 370 L CB -0.770 41.292 42.059 0.004 0.000 0.906 370 L HN 0.081 nan 8.230 nan 0.000 0.436 371 S N -0.250 115.484 115.700 0.056 0.000 2.571 371 S HA -0.118 4.352 4.470 0.000 0.000 0.245 371 S C 1.481 176.124 174.600 0.072 0.000 0.976 371 S CA 0.996 59.231 58.200 0.057 0.000 0.954 371 S CB -0.582 62.639 63.200 0.035 0.000 0.756 371 S HN 0.456 nan 8.310 nan 0.000 0.535 372 N N 1.073 119.826 118.700 0.089 0.000 2.220 372 N HA 0.109 4.849 4.740 0.000 0.000 0.182 372 N C 0.325 175.893 175.510 0.097 0.000 1.023 372 N CA 0.108 53.203 53.050 0.074 0.000 0.856 372 N CB -0.759 37.763 38.487 0.058 0.000 0.997 372 N HN 0.485 nan 8.380 nan 0.000 0.429 373 F N 2.869 122.819 119.950 -0.000 0.000 2.537 373 F HA -0.160 4.367 4.527 -0.000 0.000 0.402 373 F C 0.794 176.594 175.800 -0.000 0.000 1.005 373 F CA 0.576 58.576 58.000 -0.000 0.000 1.203 373 F CB 0.350 39.350 39.000 -0.000 0.000 0.955 373 F HN 0.006 nan 8.300 nan 0.000 0.547 374 Q N 6.198 125.883 119.800 -0.192 0.000 2.274 374 Q HA 0.369 4.709 4.340 0.000 0.000 0.256 374 Q C -0.294 175.733 176.000 0.044 0.000 0.927 374 Q CA -0.674 55.093 55.803 -0.060 0.000 0.939 374 Q CB 1.627 30.287 28.738 -0.129 0.000 1.201 374 Q HN 0.622 nan 8.270 nan 0.000 0.426 375 L N 0.000 121.324 121.223 0.168 0.000 2.949 375 L HA 0.000 4.340 4.340 0.000 0.000 0.249 375 L CA 0.000 54.966 54.840 0.209 0.000 0.813 375 L CB 0.000 42.150 42.059 0.152 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502