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 2gl7_1_F DATA FIRST_RESID 355 DATA SEQUENCE QLEHRERSLQ TLRDIQR 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 355 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 355 Q C 0.000 176.034 176.000 0.056 0.000 1.003 355 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 355 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 356 L N 1.386 122.629 121.223 0.034 0.000 2.456 356 L HA -0.017 4.323 4.340 0.000 0.000 0.224 356 L C 1.813 178.703 176.870 0.033 0.000 1.148 356 L CA 1.988 56.842 54.840 0.023 0.000 0.825 356 L CB -1.459 40.607 42.059 0.012 0.000 0.937 356 L HN 0.380 8.610 8.230 -0.000 0.000 0.450 357 E N 0.761 120.991 120.200 0.050 0.000 2.077 357 E HA -0.325 4.025 4.350 0.000 0.000 0.193 357 E C 2.038 178.701 176.600 0.104 0.000 0.989 357 E CA 1.772 58.207 56.400 0.059 0.000 0.800 357 E CB -0.898 28.831 29.700 0.048 0.000 0.746 357 E HN 0.580 8.940 8.360 -0.000 0.000 0.452 358 H N 2.067 121.137 119.070 -0.000 0.000 2.395 358 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 358 H C 2.233 177.561 175.328 -0.000 0.000 1.070 358 H CA 2.137 58.185 56.048 -0.000 0.000 1.356 358 H CB -0.119 29.643 29.762 -0.000 0.000 1.401 358 H HN 0.177 8.457 8.280 -0.000 0.000 0.524 359 R N 0.874 121.333 120.500 -0.070 0.000 2.091 359 R HA -0.123 4.217 4.340 0.000 0.000 0.238 359 R C 2.447 178.705 176.300 -0.070 0.000 1.136 359 R CA 2.589 58.611 56.100 -0.130 0.000 0.959 359 R CB -0.856 29.402 30.300 -0.070 0.000 0.856 359 R HN 0.496 8.766 8.270 -0.000 0.000 0.437 360 E N 1.126 121.315 120.200 -0.017 0.000 2.047 360 E HA -0.136 4.214 4.350 0.000 0.000 0.191 360 E C 2.125 178.728 176.600 0.004 0.000 0.987 360 E CA 1.271 57.668 56.400 -0.004 0.000 0.799 360 E CB -0.668 29.037 29.700 0.008 0.000 0.752 360 E HN 0.559 8.919 8.360 -0.000 0.000 0.449 361 R N 0.002 120.520 120.500 0.030 0.000 2.091 361 R HA -0.102 4.238 4.340 0.000 0.000 0.238 361 R C 2.661 178.979 176.300 0.030 0.000 1.136 361 R CA 1.821 57.948 56.100 0.045 0.000 0.959 361 R CB -0.273 30.080 30.300 0.089 0.000 0.856 361 R HN 0.435 8.705 8.270 -0.000 0.000 0.437 362 S N 0.696 116.399 115.700 0.004 0.000 2.395 362 S HA -0.047 4.423 4.470 0.000 0.000 0.225 362 S C 1.633 176.212 174.600 -0.036 0.000 1.027 362 S CA 0.373 58.555 58.200 -0.029 0.000 0.965 362 S CB -0.105 63.012 63.200 -0.139 0.000 0.812 362 S HN 0.224 8.534 8.310 -0.000 0.000 0.482 363 L N 1.934 123.130 121.223 -0.044 0.000 2.093 363 L HA -0.018 4.322 4.340 0.000 0.000 0.208 363 L C 2.358 179.218 176.870 -0.017 0.000 1.085 363 L CA 1.820 56.640 54.840 -0.033 0.000 0.755 363 L CB -1.210 40.829 42.059 -0.034 0.000 0.904 363 L HN 0.281 8.511 8.230 -0.000 0.000 0.435 364 Q N -0.732 119.063 119.800 -0.009 0.000 2.123 364 Q HA -0.127 4.213 4.340 0.000 0.000 0.199 364 Q C 1.923 177.923 176.000 0.000 0.000 0.966 364 Q CA 2.145 57.946 55.803 -0.002 0.000 0.845 364 Q CB -0.249 28.491 28.738 0.003 0.000 0.907 364 Q HN 0.414 8.684 8.270 -0.000 0.000 0.439 365 T N 0.661 115.216 114.554 0.002 0.000 2.833 365 T HA -0.070 4.280 4.350 0.000 0.000 0.269 365 T C 1.584 176.285 174.700 0.001 0.000 1.054 365 T CA 1.192 63.295 62.100 0.005 0.000 1.135 365 T CB -0.132 68.742 68.868 0.011 0.000 0.869 365 T HN 0.220 8.460 8.240 -0.000 0.000 0.466 366 L N 0.526 121.746 121.223 -0.004 0.000 2.179 366 L HA -0.011 4.329 4.340 0.000 0.000 0.208 366 L C 3.338 180.205 176.870 -0.005 0.000 1.096 366 L CA 1.124 55.960 54.840 -0.006 0.000 0.779 366 L CB -0.577 41.475 42.059 -0.011 0.000 0.922 366 L HN 0.187 8.417 8.230 -0.000 0.000 0.443 367 R N 0.139 120.636 120.500 -0.005 0.000 2.075 367 R HA -0.204 4.136 4.340 0.000 0.000 0.232 367 R C 1.741 178.040 176.300 -0.002 0.000 1.126 367 R CA 2.125 58.223 56.100 -0.004 0.000 0.963 367 R CB -1.594 28.704 30.300 -0.004 0.000 0.858 367 R HN 0.356 8.626 8.270 -0.000 0.000 0.435 368 D N 0.496 120.895 120.400 -0.000 0.000 2.117 368 D HA -0.075 4.565 4.640 0.000 0.000 0.197 368 D C 1.760 178.061 176.300 0.001 0.000 0.987 368 D CA 1.835 55.835 54.000 0.001 0.000 0.829 368 D CB 0.009 40.810 40.800 0.003 0.000 0.961 368 D HN 0.620 8.990 8.370 -0.000 0.000 0.460 369 I N -1.172 119.399 120.570 0.001 0.000 3.428 369 I HA 0.011 4.181 4.170 0.000 0.000 0.286 369 I C 2.535 178.652 176.117 0.000 0.000 1.287 369 I CA 0.304 61.605 61.300 0.001 0.000 1.396 369 I CB -1.063 36.938 38.000 0.001 0.000 1.062 369 I HN -0.010 8.200 8.210 -0.000 0.000 0.471 370 Q N 2.075 121.875 119.800 -0.001 0.000 2.050 370 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 370 Q C 2.094 178.094 176.000 -0.000 0.000 0.980 370 Q CA 1.898 57.700 55.803 -0.001 0.000 0.840 370 Q CB -0.942 27.795 28.738 -0.002 0.000 0.898 370 Q HN 0.710 8.980 8.270 -0.000 0.000 0.424 371 R N 0.000 120.500 120.500 -0.000 0.000 0.000 371 R HA 0.000 4.340 4.340 0.000 0.000 0.000 371 R CA 0.000 56.100 56.100 0.000 0.000 0.000 371 R CB 0.000 30.300 30.300 0.000 0.000 0.000 371 R HN 0.000 8.270 8.270 -0.000 0.000 0.000