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 3l3x_1_B DATA FIRST_RESID 618 DATA SEQUENCE HKKLLQLLTC SS 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 618 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 618 H C 0.000 175.328 175.328 -0.000 0.000 0.993 618 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 618 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 619 K N 1.469 121.828 120.400 -0.067 0.000 1.973 619 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 619 K C 2.048 178.585 176.600 -0.105 0.000 1.047 619 K CA 1.850 58.066 56.287 -0.117 0.000 0.937 619 K CB -0.090 32.387 32.500 -0.038 0.000 0.721 619 K HN 0.197 nan 8.250 nan 0.000 0.440 620 K N 0.421 120.790 120.400 -0.051 0.000 2.097 620 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 620 K C 2.261 178.836 176.600 -0.043 0.000 1.049 620 K CA 1.100 57.364 56.287 -0.038 0.000 0.933 620 K CB -0.117 32.373 32.500 -0.016 0.000 0.717 620 K HN 0.144 nan 8.250 nan 0.000 0.442 621 L N 1.194 122.393 121.223 -0.041 0.000 2.017 621 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 621 L C 2.076 178.912 176.870 -0.057 0.000 1.073 621 L CA 1.420 56.244 54.840 -0.027 0.000 0.745 621 L CB -0.662 41.406 42.059 0.014 0.000 0.894 621 L HN 0.243 nan 8.230 nan 0.000 0.432 622 L N -0.584 120.558 121.223 -0.135 0.000 2.141 622 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 622 L C 2.513 179.322 176.870 -0.102 0.000 1.094 622 L CA 1.718 56.466 54.840 -0.153 0.000 0.763 622 L CB -0.825 41.034 42.059 -0.332 0.000 0.908 622 L HN 0.546 nan 8.230 nan 0.000 0.437 623 Q N -0.689 119.053 119.800 -0.096 0.000 2.181 623 Q HA -0.211 4.129 4.340 -0.000 0.000 0.205 623 Q C 2.096 178.072 176.000 -0.040 0.000 0.980 623 Q CA 1.752 57.518 55.803 -0.061 0.000 0.862 623 Q CB -0.163 28.543 28.738 -0.052 0.000 0.905 623 Q HN 0.606 nan 8.270 nan 0.000 0.429 624 L N 0.001 121.202 121.223 -0.036 0.000 2.362 624 L HA -0.159 4.181 4.340 -0.000 0.000 0.219 624 L C 1.705 178.564 176.870 -0.019 0.000 1.134 624 L CA 0.272 55.099 54.840 -0.022 0.000 0.807 624 L CB -0.029 42.020 42.059 -0.016 0.000 0.927 624 L HN 0.237 nan 8.230 nan 0.000 0.447 625 L N -1.733 119.476 121.223 -0.024 0.000 2.316 625 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 625 L C 2.441 179.300 176.870 -0.018 0.000 1.070 625 L CA 1.188 56.017 54.840 -0.017 0.000 0.820 625 L CB -0.716 41.334 42.059 -0.015 0.000 0.992 625 L HN 0.020 nan 8.230 nan 0.000 0.466 626 T N -0.527 114.011 114.554 -0.026 0.000 2.821 626 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 626 T C 0.975 175.665 174.700 -0.017 0.000 1.046 626 T CA 0.912 62.999 62.100 -0.022 0.000 1.139 626 T CB -0.603 68.247 68.868 -0.030 0.000 0.871 626 T HN 0.503 nan 8.240 nan 0.000 0.454 627 C N 2.932 122.221 119.300 -0.018 0.000 2.657 627 C HA 0.549 5.009 4.460 -0.000 0.000 0.404 627 C C 0.955 175.939 174.990 -0.010 0.000 1.369 627 C CA -1.441 57.568 59.018 -0.014 0.000 1.665 627 C CB -1.423 26.308 27.740 -0.014 0.000 2.453 627 C HN 0.469 nan 8.230 nan 0.000 0.599 628 S N 2.741 118.436 115.700 -0.009 0.000 3.711 628 S HA -0.153 4.317 4.470 -0.000 0.000 0.374 628 S C 0.558 175.155 174.600 -0.006 0.000 0.969 628 S CA 0.780 58.977 58.200 -0.006 0.000 1.198 628 S CB -1.911 61.286 63.200 -0.006 0.000 0.903 628 S HN 1.064 nan 8.310 nan 0.000 0.493 629 S N 0.000 115.696 115.700 -0.006 0.000 2.498 629 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 629 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 629 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 629 S HN 0.000 nan 8.310 nan 0.000 0.517