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 2pux_1_C DATA FIRST_RESID 44 DATA SEQUENCE QNTFEEFPLS DIE 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 44 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 44 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 45 N N 0.456 119.160 118.700 0.006 0.000 2.688 45 N HA -0.187 4.553 4.740 0.000 0.000 0.305 45 N C 0.906 176.398 175.510 -0.029 0.000 1.206 45 N CA 1.399 54.462 53.050 0.023 0.000 0.738 45 N CB -0.185 38.319 38.487 0.028 0.000 0.999 45 N HN 0.292 nan 8.380 nan 0.000 0.559 46 T N 0.588 115.100 114.554 -0.070 0.000 2.720 46 T HA -0.144 4.206 4.350 0.000 0.000 0.268 46 T C 0.604 175.007 174.700 -0.496 0.000 1.037 46 T CA 1.183 63.090 62.100 -0.321 0.000 1.144 46 T CB -0.159 68.426 68.868 -0.472 0.000 0.864 46 T HN 0.394 nan 8.240 nan 0.000 0.444 47 F N 1.526 121.496 119.950 0.034 0.000 2.408 47 F HA 0.373 4.900 4.527 0.000 0.000 0.344 47 F C 0.564 176.396 175.800 0.054 0.000 1.112 47 F CA -1.514 56.520 58.000 0.057 0.000 1.096 47 F CB 0.642 39.697 39.000 0.092 0.000 1.129 47 F HN -0.028 nan 8.300 nan 0.000 0.486 48 E N 3.640 123.968 120.200 0.213 0.000 2.414 48 E HA 0.015 4.365 4.350 0.000 0.000 0.263 48 E C -0.287 176.432 176.600 0.197 0.000 1.000 48 E CA -0.673 55.819 56.400 0.155 0.000 0.914 48 E CB 0.619 30.400 29.700 0.134 0.000 0.948 48 E HN 0.553 nan 8.360 nan 0.000 0.444 49 E N 3.755 124.006 120.200 0.086 0.000 2.373 49 E HA 0.164 4.514 4.350 0.000 0.000 0.263 49 E C -0.354 176.277 176.600 0.052 0.000 1.073 49 E CA -0.285 56.093 56.400 -0.038 0.000 0.894 49 E CB 0.390 30.035 29.700 -0.092 0.000 1.008 49 E HN 0.360 nan 8.360 nan 0.000 0.420 50 F N -1.964 118.004 119.950 0.030 0.000 2.565 50 F HA 0.598 5.125 4.527 -0.000 0.000 0.313 50 F C -2.748 173.059 175.800 0.012 0.000 1.091 50 F CA -3.144 54.868 58.000 0.020 0.000 0.915 50 F CB 0.295 39.306 39.000 0.017 0.000 1.208 50 F HN 0.097 nan 8.300 nan 0.000 0.453 51 P HA 0.278 nan 4.420 nan 0.000 0.271 51 P C 0.789 178.168 177.300 0.132 0.000 1.216 51 P CA -0.446 62.706 63.100 0.085 0.000 0.771 51 P CB 1.086 32.832 31.700 0.077 0.000 0.864 52 L N 0.890 122.148 121.223 0.058 0.000 2.187 52 L HA -0.202 4.138 4.340 0.000 0.000 0.213 52 L C 2.020 178.936 176.870 0.078 0.000 1.100 52 L CA 1.455 56.338 54.840 0.071 0.000 0.765 52 L CB -0.550 41.523 42.059 0.024 0.000 0.904 52 L HN 0.415 nan 8.230 nan 0.000 0.437 53 S N -0.676 115.061 115.700 0.062 0.000 2.447 53 S HA -0.137 4.334 4.470 0.000 0.000 0.233 53 S C 1.233 175.865 174.600 0.054 0.000 1.006 53 S CA 0.969 59.198 58.200 0.048 0.000 0.957 53 S CB -0.166 63.056 63.200 0.036 0.000 0.773 53 S HN 0.431 nan 8.310 nan 0.000 0.507 54 D N 0.865 121.313 120.400 0.081 0.000 2.348 54 D HA 0.181 4.821 4.640 0.000 0.000 0.211 54 D C 0.361 176.687 176.300 0.043 0.000 0.998 54 D CA 0.105 54.144 54.000 0.065 0.000 0.873 54 D CB -0.035 40.817 40.800 0.087 0.000 0.925 54 D HN 0.364 nan 8.370 nan 0.000 0.524 55 I N 2.035 122.644 120.570 0.066 0.000 2.648 55 I HA -0.050 4.120 4.170 0.000 0.000 0.284 55 I C 1.244 177.367 176.117 0.011 0.000 1.153 55 I CA -0.375 60.945 61.300 0.033 0.000 1.426 55 I CB 0.546 38.589 38.000 0.073 0.000 1.381 55 I HN -0.130 nan 8.210 nan 0.000 0.571 56 E N 0.000 120.192 120.200 -0.013 0.000 0.000 56 E HA 0.000 4.350 4.350 0.000 0.000 0.000 56 E CA 0.000 56.393 56.400 -0.011 0.000 0.000 56 E CB 0.000 29.687 29.700 -0.021 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000