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 1zt7_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SEFLLEKRI 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.644 174.600 0.073 0.000 1.055 1 S CA 0.000 58.227 58.200 0.044 0.000 1.107 1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 2 E N 0.843 121.082 120.200 0.066 0.000 2.421 2 E HA 0.568 4.918 4.350 0.000 0.000 0.253 2 E C -0.563 176.131 176.600 0.157 0.000 1.277 2 E CA -0.355 56.098 56.400 0.089 0.000 0.968 2 E CB 0.484 30.184 29.700 0.001 0.000 1.040 2 E HN 0.538 nan 8.360 nan 0.000 0.512 3 F N -1.341 118.609 119.950 -0.000 0.000 2.620 3 F HA 0.484 5.011 4.527 -0.000 0.000 0.320 3 F C -1.383 174.417 175.800 -0.000 0.000 1.069 3 F CA -1.554 56.446 58.000 -0.000 0.000 0.953 3 F CB 0.683 39.683 39.000 -0.000 0.000 1.322 3 F HN 0.189 nan 8.300 nan 0.000 0.479 4 L N 4.028 125.255 121.223 0.007 0.000 2.268 4 L HA 0.419 4.759 4.340 0.000 0.000 0.289 4 L C -0.440 176.351 176.870 -0.131 0.000 1.064 4 L CA -0.522 54.247 54.840 -0.118 0.000 0.824 4 L CB 0.218 42.280 42.059 0.006 0.000 1.202 4 L HN 0.755 nan 8.230 nan 0.000 0.433 5 L N 4.973 125.953 121.223 -0.405 0.000 2.693 5 L HA -0.122 4.218 4.340 0.000 0.000 0.292 5 L C 1.105 177.986 176.870 0.019 0.000 1.243 5 L CA 1.196 55.922 54.840 -0.190 0.000 0.903 5 L CB 0.048 41.992 42.059 -0.192 0.000 1.160 5 L HN 0.728 nan 8.230 nan 0.000 0.496 6 E N 3.467 123.739 120.200 0.121 0.000 2.630 6 E HA 0.089 4.439 4.350 0.000 0.000 0.218 6 E C -0.406 176.235 176.600 0.067 0.000 0.977 6 E CA -0.080 56.377 56.400 0.095 0.000 1.038 6 E CB 0.479 30.253 29.700 0.125 0.000 1.051 6 E HN 0.598 nan 8.360 nan 0.000 0.487 7 K N 0.745 121.182 120.400 0.062 0.000 2.318 7 K HA 0.684 5.004 4.320 0.000 0.000 0.249 7 K C -0.666 175.947 176.600 0.022 0.000 0.942 7 K CA -0.914 55.399 56.287 0.042 0.000 0.808 7 K CB 2.122 34.653 32.500 0.052 0.000 1.189 7 K HN -0.198 nan 8.250 nan 0.000 0.428 8 R N 1.778 122.288 120.500 0.015 0.000 2.686 8 R HA 0.393 4.733 4.340 0.000 0.000 0.283 8 R C 0.254 176.559 176.300 0.008 0.000 0.978 8 R CA -0.868 55.236 56.100 0.007 0.000 0.897 8 R CB 1.356 31.657 30.300 0.003 0.000 1.192 8 R HN 0.820 nan 8.270 nan 0.000 0.457 9 I N 0.000 120.573 120.570 0.005 0.000 2.984 9 I HA 0.000 4.170 4.170 0.000 0.000 0.288 9 I CA 0.000 61.303 61.300 0.006 0.000 1.566 9 I CB 0.000 38.002 38.000 0.004 0.000 1.214 9 I HN 0.000 nan 8.210 nan 0.000 0.494